Entering Gaussian System, Link 0=/opt/g09/g09 Initial command: /opt/g09/l1.exe /data/scr/lmishra/16427/Gau-29753.inp -scrdir=/data/scr/lmishra/16427/ Entering Link 1 = /opt/g09/l1.exe PID= 29754. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Nov-2014 ****************************************** %Lindaworker=compute-0-7:2 SetLPE: input flags="" SetLPE: new flags="-mp 2 -nodelist 'compute-0-7.local' -opt 'Tsnet.compute-0-7_local.speedfactor: 2'" Will use up to 2 processors via Linda. %chk=L.chk %mem=200MW --------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; - L - Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 2 B6 1 A5 6 D4 0 N 4 B7 3 A6 2 D5 0 C 6 B8 1 A7 2 D6 0 N 7 B9 2 A8 1 D7 0 C 10 B10 7 A9 2 D8 0 C 11 B11 10 A10 7 D9 0 N 7 B12 2 A11 1 D10 0 N 9 B13 6 A12 1 D11 0 C 14 B14 9 A13 6 D12 0 C 15 B15 14 A14 9 D13 0 N 9 B16 6 A15 1 D14 0 C 11 B17 10 A16 7 D15 0 C 18 B18 11 A17 10 D16 0 C 19 B19 18 A18 11 D17 0 C 20 B20 19 A19 18 D18 0 C 15 B21 14 A20 9 D19 0 C 22 B22 15 A21 14 D20 0 C 23 B23 22 A22 15 D21 0 C 24 B24 23 A23 22 D22 0 C 8 B25 4 A24 3 D23 0 C 26 B26 8 A25 4 D24 0 C 27 B27 26 A26 8 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 O 28 B32 27 A31 26 D30 0 H 1 B33 6 A32 5 D31 0 H 3 B34 2 A33 1 D32 0 H 5 B35 4 A34 3 D33 0 H 13 B36 7 A35 2 D34 0 H 14 B37 9 A36 6 D35 0 H 18 B38 11 A37 10 D36 0 H 19 B39 18 A38 11 D37 0 H 20 B40 19 A39 18 D38 0 H 21 B41 20 A40 19 D39 0 H 22 B42 15 A41 14 D40 0 H 23 B43 22 A42 15 D41 0 H 24 B44 23 A43 22 D42 0 H 25 B45 24 A44 23 D43 0 H 26 B46 8 A45 4 D44 0 H 29 B47 28 A46 27 D45 0 H 30 B48 29 A47 28 D46 0 H 31 B49 30 A48 29 D47 0 H 32 B50 31 A49 30 D48 0 H 28 B51 27 A50 26 D49 0 Variables: B1 1.40417 B2 1.4021 B3 1.40623 B4 1.40187 B5 1.39918 B6 1.4706 B7 1.44133 B8 1.47011 B9 1.32729 B10 1.37359 B11 1.39716 B12 1.37173 B13 1.37245 B14 1.37966 B15 1.397 B16 1.32649 B17 1.41804 B18 1.38009 B19 1.42326 B20 1.38074 B21 1.41365 B22 1.38007 B23 1.42322 B24 1.38083 B25 1.28991 B26 1.46982 B27 1.40737 B28 1.40109 B29 1.39435 B30 1.39548 B31 1.3918 B32 1.36025 B33 1.10108 B34 1.10185 B35 1.0967 B36 1.04453 B37 1.04437 B38 1.10093 B39 1.10269 B40 1.1025 B41 1.10027 B42 1.10041 B43 1.10238 B44 1.10251 B45 1.10071 B46 1.09794 B47 1.10248 B48 1.10181 B49 1.10208 B50 1.10281 B51 1.88857 A1 118.87483 A2 121.67592 A3 117.72068 A4 120.97086 A5 119.83873 A6 117.20509 A7 121.54464 A8 124.56765 A9 106.91127 A10 109.54231 A11 124.90012 A12 123.56044 A13 108.04752 A14 105.04494 A15 125.84844 A16 130.2089 A17 117.86639 A18 121.42716 A19 121.30683 A20 132.35202 A21 116.9564 A22 121.14818 A23 121.63795 A24 123.39595 A25 127.53054 A26 123.03163 A27 118.22198 A28 122.08793 A29 119.50955 A30 119.31909 A31 122.46011 A32 119.12783 A33 119.86998 A34 120.60151 A35 126.1018 A36 126.43187 A37 120.66114 A38 119.3131 A39 119.26647 A40 121.80933 A41 121.01978 A42 119.35146 A43 119.05492 A44 121.43601 A45 117.85851 A46 119.12986 A47 120.43763 A48 120.34177 A49 118.03919 A50 92.9937 D1 -0.04277 D2 -0.66552 D3 0.38091 D4 -179.40807 D5 -179.49833 D6 179.71511 D7 0.31221 D8 179.76492 D9 0.00968 D10 -179.96942 D11 179.32931 D12 -179.79923 D13 0.04915 D14 -0.36818 D15 -179.91266 D16 179.98737 D17 0.0032 D18 -0.05329 D19 179.98167 D20 -179.95855 D21 0.03153 D22 -0.00259 D23 -175.30951 D24 -178.74781 D25 -2.37991 D26 179.7732 D27 -0.17756 D28 0.28968 D29 -0.08101 D30 -0.52405 D31 -179.66812 D32 -179.79343 D33 -178.1823 D34 0.16948 D35 0.14035 D36 -0.05041 D37 179.92645 D38 179.95054 D39 -179.97948 D40 0.03411 D41 -179.98627 D42 -179.9374 D43 179.97631 D44 1.45361 D45 179.97195 D46 -179.74985 D47 179.98502 D48 -179.85049 D49 -0.52405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4042 estimate D2E/DX2 ! ! R2 R(1,6) 1.3992 estimate D2E/DX2 ! ! R3 R(1,34) 1.1011 estimate D2E/DX2 ! ! R4 R(2,3) 1.4021 estimate D2E/DX2 ! ! R5 R(2,7) 1.4706 estimate D2E/DX2 ! ! R6 R(3,4) 1.4062 estimate D2E/DX2 ! ! R7 R(3,35) 1.1019 estimate D2E/DX2 ! ! R8 R(4,5) 1.4019 estimate D2E/DX2 ! ! R9 R(4,8) 1.4413 estimate D2E/DX2 ! ! R10 R(5,6) 1.4027 estimate D2E/DX2 ! ! R11 R(5,36) 1.0967 estimate D2E/DX2 ! ! R12 R(6,9) 1.4701 estimate D2E/DX2 ! ! R13 R(7,10) 1.3273 estimate D2E/DX2 ! ! R14 R(7,13) 1.3717 estimate D2E/DX2 ! ! R15 R(8,26) 1.2899 estimate D2E/DX2 ! ! R16 R(9,14) 1.3725 estimate D2E/DX2 ! ! R17 R(9,17) 1.3265 estimate D2E/DX2 ! ! R18 R(10,11) 1.3736 estimate D2E/DX2 ! ! R19 R(11,12) 1.3972 estimate D2E/DX2 ! ! R20 R(11,18) 1.418 estimate D2E/DX2 ! ! R21 R(12,13) 1.3837 estimate D2E/DX2 ! ! R22 R(12,21) 1.4145 estimate D2E/DX2 ! ! R23 R(13,37) 1.0445 estimate D2E/DX2 ! ! R24 R(14,15) 1.3797 estimate D2E/DX2 ! ! R25 R(14,38) 1.0444 estimate D2E/DX2 ! ! R26 R(15,16) 1.397 estimate D2E/DX2 ! ! R27 R(15,22) 1.4137 estimate D2E/DX2 ! ! R28 R(16,17) 1.3765 estimate D2E/DX2 ! ! R29 R(16,25) 1.4179 estimate D2E/DX2 ! ! R30 R(18,19) 1.3801 estimate D2E/DX2 ! ! R31 R(18,39) 1.1009 estimate D2E/DX2 ! ! R32 R(19,20) 1.4233 estimate D2E/DX2 ! ! R33 R(19,40) 1.1027 estimate D2E/DX2 ! ! R34 R(20,21) 1.3807 estimate D2E/DX2 ! ! R35 R(20,41) 1.1025 estimate D2E/DX2 ! ! R36 R(21,42) 1.1003 estimate D2E/DX2 ! ! R37 R(22,23) 1.3801 estimate D2E/DX2 ! ! R38 R(22,43) 1.1004 estimate D2E/DX2 ! ! R39 R(23,24) 1.4232 estimate D2E/DX2 ! ! R40 R(23,44) 1.1024 estimate D2E/DX2 ! ! R41 R(24,25) 1.3808 estimate D2E/DX2 ! ! R42 R(24,45) 1.1025 estimate D2E/DX2 ! ! R43 R(25,46) 1.1007 estimate D2E/DX2 ! ! R44 R(26,27) 1.4698 estimate D2E/DX2 ! ! R45 R(26,47) 1.0979 estimate D2E/DX2 ! ! R46 R(27,28) 1.4074 estimate D2E/DX2 ! ! R47 R(27,32) 1.4086 estimate D2E/DX2 ! ! R48 R(28,29) 1.4011 estimate D2E/DX2 ! ! R49 R(28,33) 1.3602 estimate D2E/DX2 ! ! R50 R(29,30) 1.3944 estimate D2E/DX2 ! ! R51 R(29,48) 1.1025 estimate D2E/DX2 ! ! R52 R(30,31) 1.3955 estimate D2E/DX2 ! ! R53 R(30,49) 1.1018 estimate D2E/DX2 ! ! R54 R(31,32) 1.3918 estimate D2E/DX2 ! ! R55 R(31,50) 1.1021 estimate D2E/DX2 ! ! R56 R(32,51) 1.1028 estimate D2E/DX2 ! ! R57 R(33,52) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.9709 estimate D2E/DX2 ! ! A2 A(2,1,34) 119.9005 estimate D2E/DX2 ! ! A3 A(6,1,34) 119.1278 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8748 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.8387 estimate D2E/DX2 ! ! A6 A(3,2,7) 121.2861 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.6759 estimate D2E/DX2 ! ! A8 A(2,3,35) 119.87 estimate D2E/DX2 ! ! A9 A(4,3,35) 118.4536 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.7207 estimate D2E/DX2 ! ! A11 A(3,4,8) 117.2051 estimate D2E/DX2 ! ! A12 A(5,4,8) 125.0628 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0709 estimate D2E/DX2 ! ! A14 A(4,5,36) 120.6015 estimate D2E/DX2 ! ! A15 A(6,5,36) 117.3237 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.679 estimate D2E/DX2 ! ! A17 A(1,6,9) 121.5446 estimate D2E/DX2 ! ! A18 A(5,6,9) 119.7757 estimate D2E/DX2 ! ! A19 A(2,7,10) 124.5676 estimate D2E/DX2 ! ! A20 A(2,7,13) 124.9001 estimate D2E/DX2 ! ! A21 A(10,7,13) 110.5317 estimate D2E/DX2 ! ! A22 A(4,8,26) 123.396 estimate D2E/DX2 ! ! A23 A(6,9,14) 123.5604 estimate D2E/DX2 ! ! A24 A(6,9,17) 125.8484 estimate D2E/DX2 ! ! A25 A(14,9,17) 110.5905 estimate D2E/DX2 ! ! A26 A(7,10,11) 106.9113 estimate D2E/DX2 ! ! A27 A(10,11,12) 109.5423 estimate D2E/DX2 ! ! A28 A(10,11,18) 130.2089 estimate D2E/DX2 ! ! A29 A(12,11,18) 120.2487 estimate D2E/DX2 ! ! A30 A(11,12,13) 105.1321 estimate D2E/DX2 ! ! A31 A(11,12,21) 121.9599 estimate D2E/DX2 ! ! A32 A(13,12,21) 132.9081 estimate D2E/DX2 ! ! A33 A(7,13,12) 107.8826 estimate D2E/DX2 ! ! A34 A(7,13,37) 126.1018 estimate D2E/DX2 ! ! A35 A(12,13,37) 126.0156 estimate D2E/DX2 ! ! A36 A(9,14,15) 108.0475 estimate D2E/DX2 ! ! A37 A(9,14,38) 126.4319 estimate D2E/DX2 ! ! A38 A(15,14,38) 125.5206 estimate D2E/DX2 ! ! A39 A(14,15,16) 105.0449 estimate D2E/DX2 ! ! A40 A(14,15,22) 132.352 estimate D2E/DX2 ! ! A41 A(16,15,22) 122.603 estimate D2E/DX2 ! ! A42 A(15,16,17) 109.6784 estimate D2E/DX2 ! ! A43 A(15,16,25) 119.6941 estimate D2E/DX2 ! ! A44 A(17,16,25) 130.6275 estimate D2E/DX2 ! ! A45 A(9,17,16) 106.6386 estimate D2E/DX2 ! ! A46 A(11,18,19) 117.8664 estimate D2E/DX2 ! ! A47 A(11,18,39) 120.6611 estimate D2E/DX2 ! ! A48 A(19,18,39) 121.4725 estimate D2E/DX2 ! ! A49 A(18,19,20) 121.4272 estimate D2E/DX2 ! ! A50 A(18,19,40) 119.3131 estimate D2E/DX2 ! ! A51 A(20,19,40) 119.2597 estimate D2E/DX2 ! ! A52 A(19,20,21) 121.3068 estimate D2E/DX2 ! ! A53 A(19,20,41) 119.2665 estimate D2E/DX2 ! ! A54 A(21,20,41) 119.4267 estimate D2E/DX2 ! ! A55 A(12,21,20) 117.1909 estimate D2E/DX2 ! ! A56 A(12,21,42) 120.9997 estimate D2E/DX2 ! ! A57 A(20,21,42) 121.8093 estimate D2E/DX2 ! ! A58 A(15,22,23) 116.9564 estimate D2E/DX2 ! ! A59 A(15,22,43) 121.0198 estimate D2E/DX2 ! ! A60 A(23,22,43) 122.0238 estimate D2E/DX2 ! ! A61 A(22,23,24) 121.1482 estimate D2E/DX2 ! ! A62 A(22,23,44) 119.3515 estimate D2E/DX2 ! ! A63 A(24,23,44) 119.5004 estimate D2E/DX2 ! ! A64 A(23,24,25) 121.638 estimate D2E/DX2 ! ! A65 A(23,24,45) 119.0549 estimate D2E/DX2 ! ! A66 A(25,24,45) 119.3071 estimate D2E/DX2 ! ! A67 A(16,25,24) 117.9603 estimate D2E/DX2 ! ! A68 A(16,25,46) 120.6036 estimate D2E/DX2 ! ! A69 A(24,25,46) 121.436 estimate D2E/DX2 ! ! A70 A(8,26,27) 127.5305 estimate D2E/DX2 ! ! A71 A(8,26,47) 117.8585 estimate D2E/DX2 ! ! A72 A(27,26,47) 114.6107 estimate D2E/DX2 ! ! A73 A(26,27,28) 123.0316 estimate D2E/DX2 ! ! A74 A(26,27,32) 117.4556 estimate D2E/DX2 ! ! A75 A(28,27,32) 119.5127 estimate D2E/DX2 ! ! A76 A(27,28,29) 118.222 estimate D2E/DX2 ! ! A77 A(27,28,33) 122.4601 estimate D2E/DX2 ! ! A78 A(29,28,33) 119.3172 estimate D2E/DX2 ! ! A79 A(28,29,30) 122.0879 estimate D2E/DX2 ! ! A80 A(28,29,48) 119.1299 estimate D2E/DX2 ! ! A81 A(30,29,48) 118.782 estimate D2E/DX2 ! ! A82 A(29,30,31) 119.5095 estimate D2E/DX2 ! ! A83 A(29,30,49) 120.4376 estimate D2E/DX2 ! ! A84 A(31,30,49) 120.0528 estimate D2E/DX2 ! ! A85 A(30,31,32) 119.3191 estimate D2E/DX2 ! ! A86 A(30,31,50) 120.3418 estimate D2E/DX2 ! ! A87 A(32,31,50) 120.3391 estimate D2E/DX2 ! ! A88 A(27,32,31) 121.3476 estimate D2E/DX2 ! ! A89 A(27,32,51) 120.6121 estimate D2E/DX2 ! ! A90 A(31,32,51) 118.0392 estimate D2E/DX2 ! ! A91 A(28,33,52) 107.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3809 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -179.4081 estimate D2E/DX2 ! ! D3 D(34,1,2,3) -179.9448 estimate D2E/DX2 ! ! D4 D(34,1,2,7) 0.2662 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0087 estimate D2E/DX2 ! ! D6 D(2,1,6,9) 179.7151 estimate D2E/DX2 ! ! D7 D(34,1,6,5) -179.6681 estimate D2E/DX2 ! ! D8 D(34,1,6,9) 0.0383 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0428 estimate D2E/DX2 ! ! D10 D(1,2,3,35) -179.7934 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 179.743 estimate D2E/DX2 ! ! D12 D(7,2,3,35) -0.0076 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 0.3122 estimate D2E/DX2 ! ! D14 D(1,2,7,13) -179.9694 estimate D2E/DX2 ! ! D15 D(3,2,7,10) -179.4716 estimate D2E/DX2 ! ! D16 D(3,2,7,13) 0.2468 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.6655 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -179.4983 estimate D2E/DX2 ! ! D19 D(35,3,4,5) 179.0885 estimate D2E/DX2 ! ! D20 D(35,3,4,8) 0.2557 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.0769 estimate D2E/DX2 ! ! D22 D(3,4,5,36) -178.1823 estimate D2E/DX2 ! ! D23 D(8,4,5,6) 179.8087 estimate D2E/DX2 ! ! D24 D(8,4,5,36) 0.5495 estimate D2E/DX2 ! ! D25 D(3,4,8,26) -175.3095 estimate D2E/DX2 ! ! D26 D(5,4,8,26) 5.9528 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.7611 estimate D2E/DX2 ! ! D28 D(4,5,6,9) 179.5271 estimate D2E/DX2 ! ! D29 D(36,5,6,1) 178.5212 estimate D2E/DX2 ! ! D30 D(36,5,6,9) -1.1906 estimate D2E/DX2 ! ! D31 D(1,6,9,14) 179.3293 estimate D2E/DX2 ! ! D32 D(1,6,9,17) -0.3682 estimate D2E/DX2 ! ! D33 D(5,6,9,14) -0.9674 estimate D2E/DX2 ! ! D34 D(5,6,9,17) 179.3351 estimate D2E/DX2 ! ! D35 D(2,7,10,11) 179.7649 estimate D2E/DX2 ! ! D36 D(13,7,10,11) 0.0116 estimate D2E/DX2 ! ! D37 D(2,7,13,12) -179.7809 estimate D2E/DX2 ! ! D38 D(2,7,13,37) 0.1695 estimate D2E/DX2 ! ! D39 D(10,7,13,12) -0.0285 estimate D2E/DX2 ! ! D40 D(10,7,13,37) 179.9218 estimate D2E/DX2 ! ! D41 D(4,8,26,27) -178.7478 estimate D2E/DX2 ! ! D42 D(4,8,26,47) 1.4536 estimate D2E/DX2 ! ! D43 D(6,9,14,15) -179.7992 estimate D2E/DX2 ! ! D44 D(6,9,14,38) 0.1404 estimate D2E/DX2 ! ! D45 D(17,9,14,15) -0.0612 estimate D2E/DX2 ! ! D46 D(17,9,14,38) 179.8784 estimate D2E/DX2 ! ! D47 D(6,9,17,16) 179.7766 estimate D2E/DX2 ! ! D48 D(14,9,17,16) 0.0459 estimate D2E/DX2 ! ! D49 D(7,10,11,12) 0.0097 estimate D2E/DX2 ! ! D50 D(7,10,11,18) -179.9127 estimate D2E/DX2 ! ! D51 D(10,11,12,13) -0.0264 estimate D2E/DX2 ! ! D52 D(10,11,12,21) 179.9669 estimate D2E/DX2 ! ! D53 D(18,11,12,13) 179.905 estimate D2E/DX2 ! ! D54 D(18,11,12,21) -0.1018 estimate D2E/DX2 ! ! D55 D(10,11,18,19) 179.9874 estimate D2E/DX2 ! ! D56 D(10,11,18,39) -0.0504 estimate D2E/DX2 ! ! D57 D(12,11,18,19) 0.0721 estimate D2E/DX2 ! ! D58 D(12,11,18,39) -179.9657 estimate D2E/DX2 ! ! D59 D(11,12,13,7) 0.0327 estimate D2E/DX2 ! ! D60 D(11,12,13,37) -179.9177 estimate D2E/DX2 ! ! D61 D(21,12,13,7) -179.9595 estimate D2E/DX2 ! ! D62 D(21,12,13,37) 0.0901 estimate D2E/DX2 ! ! D63 D(11,12,21,20) 0.0511 estimate D2E/DX2 ! ! D64 D(11,12,21,42) -179.9438 estimate D2E/DX2 ! ! D65 D(13,12,21,20) -179.9578 estimate D2E/DX2 ! ! D66 D(13,12,21,42) 0.0473 estimate D2E/DX2 ! ! D67 D(9,14,15,16) 0.0492 estimate D2E/DX2 ! ! D68 D(9,14,15,22) 179.9817 estimate D2E/DX2 ! ! D69 D(38,14,15,16) -179.8911 estimate D2E/DX2 ! ! D70 D(38,14,15,22) 0.0414 estimate D2E/DX2 ! ! D71 D(14,15,16,17) -0.0223 estimate D2E/DX2 ! ! D72 D(14,15,16,25) 179.9516 estimate D2E/DX2 ! ! D73 D(22,15,16,17) -179.9631 estimate D2E/DX2 ! ! D74 D(22,15,16,25) 0.0108 estimate D2E/DX2 ! ! D75 D(14,15,22,23) -179.9586 estimate D2E/DX2 ! ! D76 D(14,15,22,43) 0.0341 estimate D2E/DX2 ! ! D77 D(16,15,22,23) -0.0359 estimate D2E/DX2 ! ! D78 D(16,15,22,43) 179.9568 estimate D2E/DX2 ! ! D79 D(15,16,17,9) -0.0139 estimate D2E/DX2 ! ! D80 D(25,16,17,9) -179.984 estimate D2E/DX2 ! ! D81 D(15,16,25,24) 0.0191 estimate D2E/DX2 ! ! D82 D(15,16,25,46) -179.9805 estimate D2E/DX2 ! ! D83 D(17,16,25,24) 179.9867 estimate D2E/DX2 ! ! D84 D(17,16,25,46) -0.0129 estimate D2E/DX2 ! ! D85 D(11,18,19,20) 0.0032 estimate D2E/DX2 ! ! D86 D(11,18,19,40) 179.9264 estimate D2E/DX2 ! ! D87 D(39,18,19,20) -179.9587 estimate D2E/DX2 ! ! D88 D(39,18,19,40) -0.0355 estimate D2E/DX2 ! ! D89 D(18,19,20,21) -0.0533 estimate D2E/DX2 ! ! D90 D(18,19,20,41) 179.9505 estimate D2E/DX2 ! ! D91 D(40,19,20,21) -179.9766 estimate D2E/DX2 ! ! D92 D(40,19,20,41) 0.0272 estimate D2E/DX2 ! ! D93 D(19,20,21,12) 0.0257 estimate D2E/DX2 ! ! D94 D(19,20,21,42) -179.9795 estimate D2E/DX2 ! ! D95 D(41,20,21,12) -179.9782 estimate D2E/DX2 ! ! D96 D(41,20,21,42) 0.0167 estimate D2E/DX2 ! ! D97 D(15,22,23,24) 0.0315 estimate D2E/DX2 ! ! D98 D(15,22,23,44) -179.9863 estimate D2E/DX2 ! ! D99 D(43,22,23,24) -179.9611 estimate D2E/DX2 ! ! D100 D(43,22,23,44) 0.0211 estimate D2E/DX2 ! ! D101 D(22,23,24,25) -0.0026 estimate D2E/DX2 ! ! D102 D(22,23,24,45) -179.9374 estimate D2E/DX2 ! ! D103 D(44,23,24,25) -179.9848 estimate D2E/DX2 ! ! D104 D(44,23,24,45) 0.0804 estimate D2E/DX2 ! ! D105 D(23,24,25,16) -0.0233 estimate D2E/DX2 ! ! D106 D(23,24,25,46) 179.9763 estimate D2E/DX2 ! ! D107 D(45,24,25,16) 179.9113 estimate D2E/DX2 ! ! D108 D(45,24,25,46) -0.089 estimate D2E/DX2 ! ! D109 D(8,26,27,28) -2.3799 estimate D2E/DX2 ! ! D110 D(8,26,27,32) 177.5311 estimate D2E/DX2 ! ! D111 D(47,26,27,28) 177.4242 estimate D2E/DX2 ! ! D112 D(47,26,27,32) -2.6648 estimate D2E/DX2 ! ! D113 D(26,27,28,29) 179.7732 estimate D2E/DX2 ! ! D114 D(26,27,28,33) -0.524 estimate D2E/DX2 ! ! D115 D(32,27,28,29) -0.1361 estimate D2E/DX2 ! ! D116 D(32,27,28,33) 179.5667 estimate D2E/DX2 ! ! D117 D(26,27,32,31) -179.5709 estimate D2E/DX2 ! ! D118 D(26,27,32,51) 0.037 estimate D2E/DX2 ! ! D119 D(28,27,32,31) 0.3434 estimate D2E/DX2 ! ! D120 D(28,27,32,51) 179.9513 estimate D2E/DX2 ! ! D121 D(27,28,29,30) -0.1776 estimate D2E/DX2 ! ! D122 D(27,28,29,48) 179.9719 estimate D2E/DX2 ! ! D123 D(33,28,29,30) -179.8899 estimate D2E/DX2 ! ! D124 D(33,28,29,48) 0.2596 estimate D2E/DX2 ! ! D125 D(27,28,33,52) 0.0 estimate D2E/DX2 ! ! D126 D(29,28,33,52) 179.6996 estimate D2E/DX2 ! ! D127 D(28,29,30,31) 0.2897 estimate D2E/DX2 ! ! D128 D(28,29,30,49) -179.7498 estimate D2E/DX2 ! ! D129 D(48,29,30,31) -179.8593 estimate D2E/DX2 ! ! D130 D(48,29,30,49) 0.1012 estimate D2E/DX2 ! ! D131 D(29,30,31,32) -0.081 estimate D2E/DX2 ! ! D132 D(29,30,31,50) 179.985 estimate D2E/DX2 ! ! D133 D(49,30,31,32) 179.9584 estimate D2E/DX2 ! ! D134 D(49,30,31,50) 0.0244 estimate D2E/DX2 ! ! D135 D(30,31,32,27) -0.2328 estimate D2E/DX2 ! ! D136 D(30,31,32,51) -179.8505 estimate D2E/DX2 ! ! D137 D(50,31,32,27) 179.7012 estimate D2E/DX2 ! ! D138 D(50,31,32,51) 0.0835 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 296 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402854 0.763282 0.012894 2 6 0 -1.545478 -0.633628 0.013643 3 6 0 -0.392823 -1.431906 0.009642 4 6 0 0.895592 -0.868484 0.004028 5 6 0 0.995821 0.529706 -0.011885 6 6 0 -0.136291 1.357723 0.000271 7 6 0 -2.888846 -1.231987 0.013869 8 7 0 2.012864 -1.778933 -0.010968 9 6 0 0.027612 2.818654 -0.006894 10 7 0 -4.021471 -0.540011 0.007452 11 6 0 -5.047578 -1.453156 0.004751 12 6 0 -4.521410 -2.747440 0.009920 13 7 0 -3.148023 -2.579007 0.015183 14 7 0 1.248734 3.445144 -0.005889 15 6 0 1.030241 4.807387 -0.009288 16 6 0 -0.359279 4.951780 -0.011145 17 7 0 -0.954282 3.710532 -0.009423 18 6 0 -6.451359 -1.252749 -0.003525 19 6 0 -7.262390 -2.369391 -0.004682 20 6 0 -6.715887 -3.683523 0.002244 21 6 0 -5.351141 -3.892975 0.009304 22 6 0 1.910948 5.913172 -0.009658 23 6 0 1.338473 7.168898 -0.012739 24 6 0 -0.075199 7.333471 -0.014738 25 6 0 -0.930598 6.249503 -0.013740 26 6 0 3.241918 -1.396013 0.070627 27 6 0 4.446131 -2.238161 0.038762 28 6 0 4.398338 -3.642350 -0.042779 29 6 0 5.609600 -4.345971 -0.071462 30 6 0 6.843629 -3.698443 -0.025580 31 6 0 6.886614 -2.306107 0.057569 32 6 0 5.694694 -1.588269 0.091507 33 8 0 3.226491 -4.331544 -0.088156 34 1 0 -2.296677 1.406282 0.016912 35 1 0 -0.485695 -2.529835 0.006717 36 1 0 1.976828 1.018744 -0.046790 37 1 0 -2.435562 -3.342839 0.018675 38 1 0 2.184117 2.980650 -0.002172 39 1 0 -6.873293 -0.235895 -0.008202 40 1 0 -8.357584 -2.241158 -0.009821 41 1 0 -7.396958 -4.550495 0.001892 42 1 0 -4.919764 -4.905141 0.014351 43 1 0 3.001906 5.769239 -0.007448 44 1 0 1.988625 8.059150 -0.013366 45 1 0 -0.495589 8.352677 -0.018239 46 1 0 -2.023464 6.380636 -0.014905 47 1 0 3.438283 -0.321349 0.180179 48 1 0 5.589619 -5.446456 -0.134722 49 1 0 7.779842 -4.278682 -0.053907 50 1 0 7.854420 -1.780233 0.094876 51 1 0 5.753293 -0.488832 0.154802 52 1 0 2.510100 -3.676313 -0.053552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0946850 0.0790506 0.0430863 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2806.2178858960 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.36618041 A.U. after 15 cycles Convg = 0.4841D-08 -V/T = 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17821 -14.39754 -14.39574 -14.35928 -14.31478 Alpha occ. eigenvalues -- -14.31185 -10.26844 -10.26246 -10.26037 -10.25988 Alpha occ. eigenvalues -- -10.24864 -10.22646 -10.22486 -10.22327 -10.22247 Alpha occ. eigenvalues -- -10.21603 -10.21582 -10.21423 -10.21418 -10.21118 Alpha occ. eigenvalues -- -10.20764 -10.20535 -10.20365 -10.20037 -10.19982 Alpha occ. eigenvalues -- -10.19945 -10.19739 -10.19343 -10.19131 -10.18960 Alpha occ. eigenvalues -- -10.18799 -10.18755 -10.18618 -1.06297 -1.02179 Alpha occ. eigenvalues -- -1.01888 -0.94659 -0.87799 -0.87611 -0.87367 Alpha occ. eigenvalues -- -0.86429 -0.84435 -0.83856 -0.79459 -0.78785 Alpha occ. eigenvalues -- -0.75939 -0.75085 -0.74179 -0.73921 -0.72885 Alpha occ. eigenvalues -- -0.72417 -0.67099 -0.65453 -0.64608 -0.62307 Alpha occ. eigenvalues -- -0.61975 -0.61965 -0.61420 -0.59972 -0.59588 Alpha occ. eigenvalues -- -0.58224 -0.57940 -0.55636 -0.53664 -0.52862 Alpha occ. eigenvalues -- -0.52305 -0.51193 -0.50499 -0.49853 -0.49081 Alpha occ. eigenvalues -- -0.47453 -0.47002 -0.46277 -0.45976 -0.45144 Alpha occ. eigenvalues -- -0.44872 -0.44683 -0.44123 -0.43856 -0.43197 Alpha occ. eigenvalues -- -0.43078 -0.42963 -0.42686 -0.42318 -0.41589 Alpha occ. eigenvalues -- -0.40362 -0.39641 -0.38199 -0.37786 -0.37082 Alpha occ. eigenvalues -- -0.36631 -0.36430 -0.36165 -0.35492 -0.35334 Alpha occ. eigenvalues -- -0.35128 -0.34797 -0.34593 -0.33424 -0.30762 Alpha occ. eigenvalues -- -0.30435 -0.28559 -0.28343 -0.27916 -0.26785 Alpha occ. eigenvalues -- -0.26481 -0.24974 -0.23183 -0.23006 -0.22812 Alpha occ. eigenvalues -- -0.21542 -0.21349 Alpha virt. eigenvalues -- -0.07756 -0.05743 -0.03355 -0.00612 0.00599 Alpha virt. eigenvalues -- 0.00846 0.02194 0.02709 0.03365 0.03641 Alpha virt. eigenvalues -- 0.04975 0.07081 0.07847 0.09457 0.09622 Alpha virt. eigenvalues -- 0.09718 0.10448 0.12497 0.13489 0.13988 Alpha virt. eigenvalues -- 0.14236 0.14513 0.15882 0.16056 0.16324 Alpha virt. eigenvalues -- 0.16620 0.17250 0.17599 0.17746 0.17815 Alpha virt. eigenvalues -- 0.18161 0.18264 0.18421 0.19057 0.20131 Alpha virt. eigenvalues -- 0.21663 0.22036 0.22443 0.23854 0.24634 Alpha virt. eigenvalues -- 0.25385 0.26214 0.26945 0.27351 0.28779 Alpha virt. eigenvalues -- 0.29098 0.29806 0.30257 0.32016 0.32498 Alpha virt. eigenvalues -- 0.32749 0.33161 0.33430 0.33941 0.34776 Alpha virt. eigenvalues -- 0.35200 0.36028 0.36585 0.39408 0.40993 Alpha virt. eigenvalues -- 0.41949 0.42316 0.45286 0.45861 0.48250 Alpha virt. eigenvalues -- 0.48584 0.48721 0.49645 0.49825 0.50170 Alpha virt. eigenvalues -- 0.50398 0.51245 0.51767 0.51988 0.52047 Alpha virt. eigenvalues -- 0.52516 0.52886 0.53299 0.53957 0.54196 Alpha virt. eigenvalues -- 0.54335 0.54400 0.55348 0.56037 0.56519 Alpha virt. eigenvalues -- 0.57044 0.57257 0.57810 0.58437 0.58499 Alpha virt. eigenvalues -- 0.58551 0.58801 0.58985 0.58997 0.59318 Alpha virt. eigenvalues -- 0.59528 0.59659 0.59857 0.60077 0.60239 Alpha virt. eigenvalues -- 0.60358 0.60614 0.61458 0.61562 0.61728 Alpha virt. eigenvalues -- 0.61893 0.62140 0.62864 0.63483 0.63627 Alpha virt. eigenvalues -- 0.63797 0.64104 0.64635 0.65734 0.66231 Alpha virt. eigenvalues -- 0.66786 0.67318 0.67429 0.69251 0.69802 Alpha virt. eigenvalues -- 0.70301 0.70541 0.74019 0.74829 0.75252 Alpha virt. eigenvalues -- 0.76071 0.76891 0.77866 0.78029 0.78370 Alpha virt. eigenvalues -- 0.78576 0.79316 0.79484 0.79569 0.79854 Alpha virt. eigenvalues -- 0.80777 0.81050 0.81165 0.81210 0.81916 Alpha virt. eigenvalues -- 0.82568 0.82697 0.82852 0.83325 0.83507 Alpha virt. eigenvalues -- 0.84593 0.85422 0.86479 0.86872 0.87024 Alpha virt. eigenvalues -- 0.87049 0.87890 0.88355 0.88992 0.89345 Alpha virt. eigenvalues -- 0.90222 0.90725 0.91188 0.91589 0.92955 Alpha virt. eigenvalues -- 0.94665 0.94892 0.95730 0.96954 0.97102 Alpha virt. eigenvalues -- 0.97256 0.98348 0.98652 0.99087 0.99619 Alpha virt. eigenvalues -- 1.01940 1.02272 1.03070 1.05640 1.06608 Alpha virt. eigenvalues -- 1.06919 1.06994 1.07502 1.09686 1.10825 Alpha virt. eigenvalues -- 1.11174 1.11647 1.12066 1.13537 1.13695 Alpha virt. eigenvalues -- 1.16344 1.17360 1.17630 1.18474 1.19948 Alpha virt. eigenvalues -- 1.20973 1.21263 1.21969 1.22792 1.23408 Alpha virt. eigenvalues -- 1.24049 1.24954 1.26010 1.26751 1.27357 Alpha virt. eigenvalues -- 1.27562 1.28906 1.29107 1.29304 1.29830 Alpha virt. eigenvalues -- 1.30028 1.30422 1.31608 1.32512 1.32573 Alpha virt. eigenvalues -- 1.33157 1.34223 1.36706 1.37038 1.37442 Alpha virt. eigenvalues -- 1.37638 1.38700 1.39283 1.39570 1.39879 Alpha virt. eigenvalues -- 1.40046 1.40273 1.40560 1.41400 1.41623 Alpha virt. eigenvalues -- 1.42181 1.42332 1.43013 1.43623 1.44935 Alpha virt. eigenvalues -- 1.45222 1.45274 1.45759 1.47594 1.48154 Alpha virt. eigenvalues -- 1.50108 1.50321 1.51973 1.54331 1.55428 Alpha virt. eigenvalues -- 1.56226 1.59398 1.66025 1.67385 1.70170 Alpha virt. eigenvalues -- 1.72614 1.72946 1.73604 1.74187 1.74512 Alpha virt. eigenvalues -- 1.75957 1.76092 1.76918 1.77695 1.77891 Alpha virt. eigenvalues -- 1.78250 1.78494 1.79124 1.80094 1.80356 Alpha virt. eigenvalues -- 1.82425 1.83355 1.84075 1.84838 1.85102 Alpha virt. eigenvalues -- 1.85172 1.85625 1.86279 1.87231 1.87467 Alpha virt. eigenvalues -- 1.87559 1.88085 1.89546 1.90772 1.91402 Alpha virt. eigenvalues -- 1.91641 1.91742 1.92259 1.92329 1.92493 Alpha virt. eigenvalues -- 1.92540 1.93755 1.96310 1.96337 1.97597 Alpha virt. eigenvalues -- 1.98643 1.98941 1.99081 1.99337 1.99572 Alpha virt. eigenvalues -- 2.00026 2.00803 2.01398 2.02027 2.02220 Alpha virt. eigenvalues -- 2.03966 2.04277 2.04784 2.04979 2.05358 Alpha virt. eigenvalues -- 2.08208 2.08949 2.12905 2.14233 2.16399 Alpha virt. eigenvalues -- 2.16756 2.18330 2.18415 2.19446 2.19592 Alpha virt. eigenvalues -- 2.19827 2.20283 2.21236 2.21726 2.23354 Alpha virt. eigenvalues -- 2.23638 2.24256 2.24732 2.26277 2.27116 Alpha virt. eigenvalues -- 2.27717 2.27810 2.28340 2.28658 2.28689 Alpha virt. eigenvalues -- 2.30025 2.30945 2.33113 2.33827 2.35355 Alpha virt. eigenvalues -- 2.35505 2.35932 2.36364 2.36662 2.36995 Alpha virt. eigenvalues -- 2.37470 2.37713 2.38400 2.39800 2.40178 Alpha virt. eigenvalues -- 2.40758 2.41379 2.42163 2.43131 2.44181 Alpha virt. eigenvalues -- 2.44436 2.44786 2.45060 2.45487 2.46119 Alpha virt. eigenvalues -- 2.47893 2.48596 2.49948 2.50211 2.50440 Alpha virt. eigenvalues -- 2.51774 2.52014 2.52977 2.53285 2.53615 Alpha virt. eigenvalues -- 2.54710 2.54835 2.55163 2.55385 2.56648 Alpha virt. eigenvalues -- 2.57059 2.57799 2.57992 2.59034 2.59435 Alpha virt. eigenvalues -- 2.60370 2.61086 2.61607 2.61975 2.62858 Alpha virt. eigenvalues -- 2.63639 2.63914 2.66092 2.66277 2.68397 Alpha virt. eigenvalues -- 2.68862 2.70052 2.70789 2.71168 2.72012 Alpha virt. eigenvalues -- 2.72171 2.72440 2.73522 2.73565 2.73850 Alpha virt. eigenvalues -- 2.74915 2.75239 2.75270 2.77463 2.79262 Alpha virt. eigenvalues -- 2.80381 2.81392 2.82736 2.83935 2.86048 Alpha virt. eigenvalues -- 2.87096 2.87615 2.88193 2.89470 2.91533 Alpha virt. eigenvalues -- 2.92629 2.96093 2.97022 2.99435 3.01679 Alpha virt. eigenvalues -- 3.03940 3.05313 3.05986 3.08946 3.11461 Alpha virt. eigenvalues -- 3.12412 3.15219 3.16008 3.18105 3.19183 Alpha virt. eigenvalues -- 3.19436 3.20637 3.20786 3.21708 3.24205 Alpha virt. eigenvalues -- 3.26534 3.29300 3.31623 3.33970 3.35016 Alpha virt. eigenvalues -- 3.35289 3.37225 3.39818 3.42048 3.43400 Alpha virt. eigenvalues -- 3.45367 3.45488 3.50582 3.53341 3.54099 Alpha virt. eigenvalues -- 3.55375 3.74369 3.82932 3.83490 3.83697 Alpha virt. eigenvalues -- 4.06172 4.07556 4.07840 4.11479 4.12170 Alpha virt. eigenvalues -- 4.12718 4.12948 4.14413 4.15395 4.16006 Alpha virt. eigenvalues -- 4.17450 4.17762 4.19129 4.25530 4.27968 Alpha virt. eigenvalues -- 4.30049 4.35368 4.36600 4.37126 4.43443 Alpha virt. eigenvalues -- 4.45844 4.46724 4.47938 4.49517 4.49795 Alpha virt. eigenvalues -- 4.53226 4.55326 4.60013 4.62981 4.83555 Alpha virt. eigenvalues -- 4.85936 4.86892 4.88863 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.146304 2 C 0.106217 3 C -0.143302 4 C 0.261789 5 C -0.130518 6 C 0.098980 7 C 0.474246 8 N -0.599198 9 C 0.477611 10 N -0.575644 11 C 0.232038 12 C 0.324338 13 N -0.697011 14 N -0.696484 15 C 0.322733 16 C 0.231513 17 N -0.576015 18 C -0.110036 19 C -0.102778 20 C -0.104529 21 C -0.105150 22 C -0.103530 23 C -0.104957 24 C -0.102305 25 C -0.112286 26 C 0.172583 27 C 0.070279 28 C 0.306305 29 C -0.107818 30 C -0.077482 31 C -0.099725 32 C -0.137163 33 O -0.566705 34 H 0.159116 35 H 0.072380 36 H 0.054551 37 H 0.270059 38 H 0.267509 39 H 0.100008 40 H 0.084385 41 H 0.085943 42 H 0.083236 43 H 0.080967 44 H 0.086130 45 H 0.084830 46 H 0.100913 47 H 0.076590 48 H 0.102080 49 H 0.099563 50 H 0.090022 51 H 0.088746 52 H 0.333281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C 0.106217 3 C -0.070922 4 C 0.261789 5 C -0.075967 6 C 0.098980 7 C 0.474246 8 N -0.599198 9 C 0.477611 10 N -0.575644 11 C 0.232038 12 C 0.324338 13 N -0.426952 14 N -0.428976 15 C 0.322733 16 C 0.231513 17 N -0.576015 18 C -0.010028 19 C -0.018393 20 C -0.018586 21 C -0.021914 22 C -0.022563 23 C -0.018827 24 C -0.017475 25 C -0.011372 26 C 0.249173 27 C 0.070279 28 C 0.306305 29 C -0.005738 30 C 0.022081 31 C -0.009703 32 C -0.048418 33 O -0.233423 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 22743.6276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2041 Y= -1.4418 Z= 0.1639 Tot= 5.4026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -163.9335 YY= -174.4762 ZZ= -196.1972 XY= 16.1874 XZ= 0.4393 YZ= -0.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2688 YY= 3.7261 ZZ= -17.9949 XY= 16.1874 XZ= 0.4393 YZ= -0.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 139.2797 YYY= 7.8386 ZZZ= -0.4635 XYY= -5.2381 XXY= -44.5038 XXZ= 0.8686 XZZ= 4.1174 YZZ= -8.4693 YYZ= -0.1610 XYZ= 0.9880 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15042.0256 YYYY= -13129.2659 ZZZZ= -196.5996 XXXY= -236.5280 XXXZ= 7.4227 YYYX= 179.3055 YYYZ= 0.1787 ZZZX= -1.9759 ZZZY= 2.2599 XXYY= -4639.8356 XXZZ= -3124.6172 YYZZ= -2587.9795 XXYZ= 10.7814 YYXZ= -8.2726 ZZXY= -28.7919 N-N= 2.806217885896D+03 E-N=-8.836220873731D+03 KE= 1.375668822170D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016325378 0.000179825 -0.008837427 2 6 0.002842495 0.000124954 -0.001195981 3 6 0.003703689 0.000156691 0.012292118 4 6 0.010115178 -0.000486407 0.005802052 5 6 0.010034429 -0.000056070 -0.006514953 6 6 0.004712190 -0.000353033 0.004570520 7 6 -0.015891929 -0.000293868 -0.010607849 8 7 -0.007400864 -0.000964867 0.010529811 9 6 -0.016113361 0.000146418 -0.007935247 10 7 0.007967840 0.000108624 -0.013176575 11 6 -0.006923683 -0.000134163 -0.009120570 12 6 -0.002284419 -0.000001958 0.022262374 13 7 0.025198992 0.000296353 0.030254778 14 7 0.039511250 0.000109313 0.008638988 15 6 0.018644888 0.000132890 -0.012110698 16 6 -0.011303831 -0.000036920 -0.003228051 17 7 -0.006741237 -0.000075039 0.011992760 18 6 0.004406240 0.000112337 -0.011097506 19 6 -0.010037333 0.000017464 0.007191309 20 6 -0.012595190 -0.000122254 0.003113869 21 6 0.017814098 0.000146767 0.001708654 22 6 0.008536788 0.000046656 0.014828591 23 6 -0.003069170 -0.000006471 -0.012572078 24 6 0.001663180 -0.000093664 -0.012689039 25 6 -0.008377407 -0.000050768 0.009229959 26 6 -0.004610279 0.001362592 -0.012646858 27 6 -0.015997154 0.000758576 -0.015205432 28 6 -0.001346001 -0.000365358 0.010138671 29 6 0.006934297 -0.001385231 0.021014858 30 6 0.000387259 -0.000216375 0.004256370 31 6 0.007309414 0.000714647 -0.011753243 32 6 0.009096461 0.000320196 -0.007181219 33 8 0.016500909 0.000392486 -0.003152211 34 1 0.009370401 -0.000034703 0.006722551 35 1 0.003898749 0.000199970 -0.010947098 36 1 -0.004351081 0.000240966 0.008886179 37 1 -0.023515687 -0.000135155 -0.018499980 38 1 -0.028149659 -0.000078390 -0.012320242 39 1 0.006343362 0.000061793 0.008754970 40 1 0.010982541 0.000049245 0.001101145 41 1 0.005768641 0.000015574 -0.009353909 42 1 -0.005371838 -0.000068327 -0.007587765 43 1 -0.009318797 -0.000071101 -0.001354843 44 1 -0.006039594 -0.000026312 0.009124780 45 1 0.005719172 0.000110702 0.009271459 46 1 0.010496339 0.000026683 0.001342121 47 1 0.006823092 -0.000075369 -0.000150154 48 1 -0.004461544 0.000611479 -0.010561484 49 1 -0.010532775 0.000210772 -0.003194664 50 1 -0.009531949 -0.000319937 0.005624770 51 1 -0.003838642 -0.000532949 0.010638472 52 1 -0.010653094 -0.000669284 -0.006297054 ------------------------------------------------------------------- Cartesian Forces: Max 0.039511250 RMS 0.009413883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030683210 RMS 0.005806594 Search for a local minimum. Step number 1 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01145 0.01155 0.01161 0.01165 0.01739 Eigenvalues --- 0.01760 0.01773 0.01777 0.01792 0.01851 Eigenvalues --- 0.01872 0.01913 0.01918 0.01933 0.01939 Eigenvalues --- 0.01977 0.01987 0.01989 0.02002 0.02007 Eigenvalues --- 0.02020 0.02024 0.02029 0.02033 0.02035 Eigenvalues --- 0.02037 0.02052 0.02058 0.02059 0.02065 Eigenvalues --- 0.02072 0.02072 0.02077 0.02084 0.02106 Eigenvalues --- 0.02112 0.02115 0.02117 0.02156 0.02157 Eigenvalues --- 0.02160 0.02161 0.02176 0.02217 0.02218 Eigenvalues --- 0.02218 0.02283 0.02286 0.03148 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22487 0.22578 0.22578 Eigenvalues --- 0.23451 0.23455 0.23499 0.23773 0.23775 Eigenvalues --- 0.24473 0.24571 0.24571 0.24994 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.33373 0.33387 Eigenvalues --- 0.33406 0.33408 0.33409 0.33420 0.33453 Eigenvalues --- 0.33478 0.33483 0.33563 0.33580 0.33604 Eigenvalues --- 0.33636 0.33652 0.33911 0.34050 0.35668 Eigenvalues --- 0.35727 0.35762 0.38299 0.38303 0.39403 Eigenvalues --- 0.40606 0.40643 0.40654 0.40667 0.41195 Eigenvalues --- 0.41352 0.41371 0.41724 0.42132 0.42146 Eigenvalues --- 0.42913 0.42971 0.44521 0.44684 0.44711 Eigenvalues --- 0.44845 0.45146 0.45229 0.45545 0.45625 Eigenvalues --- 0.46097 0.46730 0.47433 0.47442 0.48255 Eigenvalues --- 0.48339 0.48714 0.48784 0.49909 0.50180 Eigenvalues --- 0.52897 0.53079 0.57761 0.57953 0.70076 RFO step: Lambda=-2.85039256D-02 EMin= 1.14502885D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21690163 RMS(Int)= 0.00730938 Iteration 2 RMS(Cart)= 0.03906905 RMS(Int)= 0.00020933 Iteration 3 RMS(Cart)= 0.00057018 RMS(Int)= 0.00003842 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65350 -0.00481 0.00000 -0.01024 -0.01027 2.64323 R2 2.64407 -0.00045 0.00000 -0.00052 -0.00053 2.64353 R3 2.08075 -0.01147 0.00000 -0.03151 -0.03151 2.04923 R4 2.64958 -0.00050 0.00000 -0.00164 -0.00165 2.64793 R5 2.77903 -0.00413 0.00000 -0.01072 -0.01072 2.76831 R6 2.65739 -0.00787 0.00000 -0.01701 -0.01700 2.64039 R7 2.08220 -0.01088 0.00000 -0.02994 -0.02994 2.05226 R8 2.64915 -0.00230 0.00000 -0.00459 -0.00456 2.64458 R9 2.72372 -0.02217 0.00000 -0.05247 -0.05247 2.67125 R10 2.65063 0.00305 0.00000 0.00693 0.00694 2.65757 R11 2.07246 -0.00843 0.00000 -0.02285 -0.02285 2.04961 R12 2.77811 -0.00226 0.00000 -0.00587 -0.00587 2.77224 R13 2.50822 -0.00696 0.00000 -0.01187 -0.01184 2.49639 R14 2.59219 0.01047 0.00000 0.01884 0.01890 2.61109 R15 2.43757 -0.00549 0.00000 -0.00752 -0.00752 2.43005 R16 2.59356 0.01151 0.00000 0.02127 0.02132 2.61488 R17 2.50670 -0.00656 0.00000 -0.01133 -0.01133 2.49536 R18 2.59570 0.00392 0.00000 0.00750 0.00746 2.60316 R19 2.64025 0.01349 0.00000 0.02917 0.02912 2.66937 R20 2.67970 -0.00907 0.00000 -0.01968 -0.01967 2.66004 R21 2.61479 -0.00565 0.00000 -0.01049 -0.01048 2.60431 R22 2.67295 -0.01088 0.00000 -0.02325 -0.02326 2.64969 R23 1.97388 -0.02988 0.00000 -0.06870 -0.06870 1.90518 R24 2.60718 -0.00187 0.00000 -0.00263 -0.00260 2.60457 R25 1.97357 -0.03068 0.00000 -0.07051 -0.07051 1.90307 R26 2.63995 0.01303 0.00000 0.02798 0.02795 2.66790 R27 2.67141 -0.01044 0.00000 -0.02217 -0.02217 2.64924 R28 2.60119 0.00183 0.00000 0.00305 0.00300 2.60419 R29 2.67948 -0.00877 0.00000 -0.01910 -0.01909 2.66039 R30 2.60800 0.00428 0.00000 0.00794 0.00795 2.61596 R31 2.08045 -0.01072 0.00000 -0.02942 -0.02942 2.05103 R32 2.68956 -0.00510 0.00000 -0.01192 -0.01192 2.67764 R33 2.08378 -0.01100 0.00000 -0.03035 -0.03035 2.05343 R34 2.60923 0.00424 0.00000 0.00799 0.00798 2.61720 R35 2.08342 -0.01099 0.00000 -0.03031 -0.03031 2.05311 R36 2.07921 -0.00924 0.00000 -0.02531 -0.02531 2.05389 R37 2.60795 0.00536 0.00000 0.01022 0.01021 2.61816 R38 2.07948 -0.00935 0.00000 -0.02564 -0.02564 2.05384 R39 2.68950 -0.00532 0.00000 -0.01235 -0.01236 2.67714 R40 2.08320 -0.01093 0.00000 -0.03012 -0.03012 2.05308 R41 2.60939 0.00352 0.00000 0.00646 0.00646 2.61586 R42 2.08343 -0.01087 0.00000 -0.02999 -0.02999 2.05344 R43 2.08003 -0.01052 0.00000 -0.02886 -0.02886 2.05118 R44 2.77755 -0.01684 0.00000 -0.04361 -0.04361 2.73394 R45 2.07480 0.00067 0.00000 0.00183 0.00183 2.07663 R46 2.65954 0.00411 0.00000 0.00867 0.00868 2.66821 R47 2.66180 -0.00240 0.00000 -0.00518 -0.00519 2.65661 R48 2.64768 -0.00345 0.00000 -0.00708 -0.00706 2.64063 R49 2.57050 -0.01029 0.00000 -0.01845 -0.01845 2.55204 R50 2.63495 -0.00262 0.00000 -0.00522 -0.00520 2.62974 R51 2.08339 -0.01091 0.00000 -0.03010 -0.03010 2.05329 R52 2.63707 0.00791 0.00000 0.01609 0.01608 2.65316 R53 2.08211 -0.01087 0.00000 -0.02992 -0.02992 2.05219 R54 2.63013 -0.00329 0.00000 -0.00665 -0.00667 2.62346 R55 2.08263 -0.01105 0.00000 -0.03043 -0.03043 2.05220 R56 2.08402 -0.01045 0.00000 -0.02886 -0.02886 2.05516 R57 1.83580 0.01228 0.00000 0.02195 0.02195 1.85775 A1 2.11134 -0.00196 0.00000 -0.00667 -0.00670 2.10464 A2 2.09266 -0.00023 0.00000 -0.00305 -0.00303 2.08963 A3 2.07917 0.00218 0.00000 0.00972 0.00974 2.08891 A4 2.07476 0.00185 0.00000 0.00593 0.00589 2.08065 A5 2.09158 -0.00524 0.00000 -0.01844 -0.01843 2.07315 A6 2.11684 0.00339 0.00000 0.01252 0.01254 2.12938 A7 2.12365 -0.00160 0.00000 -0.00771 -0.00771 2.11594 A8 2.09213 0.00506 0.00000 0.02644 0.02644 2.11856 A9 2.06741 -0.00345 0.00000 -0.01871 -0.01872 2.04869 A10 2.05461 0.00525 0.00000 0.01910 0.01914 2.07375 A11 2.04561 -0.00807 0.00000 -0.02905 -0.02908 2.01654 A12 2.18276 0.00282 0.00000 0.01005 0.01003 2.19279 A13 2.13054 -0.00579 0.00000 -0.02110 -0.02107 2.10947 A14 2.10489 -0.00248 0.00000 -0.01797 -0.01798 2.08691 A15 2.04768 0.00827 0.00000 0.03903 0.03901 2.08669 A16 2.07134 0.00225 0.00000 0.01052 0.01051 2.08185 A17 2.12135 -0.01426 0.00000 -0.05243 -0.05242 2.06893 A18 2.09048 0.01201 0.00000 0.04192 0.04192 2.13240 A19 2.17412 -0.00456 0.00000 -0.01528 -0.01532 2.15879 A20 2.17992 -0.00559 0.00000 -0.01899 -0.01903 2.16089 A21 1.92914 0.01015 0.00000 0.03428 0.03435 1.96350 A22 2.15367 -0.00310 0.00000 -0.01113 -0.01113 2.14253 A23 2.15654 0.00263 0.00000 0.01026 0.01024 2.16678 A24 2.19647 -0.01112 0.00000 -0.03914 -0.03916 2.15731 A25 1.93017 0.00849 0.00000 0.02888 0.02892 1.95909 A26 1.86595 -0.00928 0.00000 -0.03458 -0.03459 1.83137 A27 1.91187 0.00613 0.00000 0.02380 0.02371 1.93559 A28 2.27257 -0.00251 0.00000 -0.01119 -0.01116 2.26141 A29 2.09874 -0.00363 0.00000 -0.01261 -0.01255 2.08619 A30 1.83490 -0.00419 0.00000 -0.01254 -0.01258 1.82233 A31 2.12860 0.00390 0.00000 0.01421 0.01422 2.14282 A32 2.31968 0.00028 0.00000 -0.00167 -0.00164 2.31804 A33 1.88291 -0.00282 0.00000 -0.01096 -0.01090 1.87200 A34 2.20089 0.00294 0.00000 0.01360 0.01357 2.21446 A35 2.19939 -0.00012 0.00000 -0.00264 -0.00267 2.19672 A36 1.88579 -0.00377 0.00000 -0.01292 -0.01285 1.87293 A37 2.20665 0.00350 0.00000 0.01504 0.01501 2.22166 A38 2.19075 0.00027 0.00000 -0.00212 -0.00216 2.18859 A39 1.83338 -0.00351 0.00000 -0.00949 -0.00948 1.82390 A40 2.30998 0.00205 0.00000 0.00438 0.00438 2.31435 A41 2.13983 0.00146 0.00000 0.00511 0.00511 2.14493 A42 1.91425 0.00496 0.00000 0.01862 0.01856 1.93280 A43 2.08906 -0.00146 0.00000 -0.00455 -0.00452 2.08454 A44 2.27988 -0.00350 0.00000 -0.01407 -0.01404 2.26584 A45 1.86119 -0.00617 0.00000 -0.02508 -0.02514 1.83605 A46 2.05716 0.00047 0.00000 0.00224 0.00226 2.05941 A47 2.10593 -0.00171 0.00000 -0.00897 -0.00898 2.09695 A48 2.12009 0.00125 0.00000 0.00673 0.00672 2.12682 A49 2.11930 0.00096 0.00000 0.00292 0.00292 2.12222 A50 2.08241 0.00050 0.00000 0.00372 0.00372 2.08613 A51 2.08147 -0.00146 0.00000 -0.00664 -0.00664 2.07484 A52 2.11720 0.00101 0.00000 0.00334 0.00331 2.12051 A53 2.08159 -0.00064 0.00000 -0.00238 -0.00236 2.07923 A54 2.08439 -0.00037 0.00000 -0.00096 -0.00095 2.08344 A55 2.04537 -0.00272 0.00000 -0.01010 -0.01015 2.03522 A56 2.11184 0.00243 0.00000 0.01076 0.01078 2.12262 A57 2.12597 0.00028 0.00000 -0.00065 -0.00063 2.12534 A58 2.04127 -0.00192 0.00000 -0.00671 -0.00671 2.03456 A59 2.11219 0.00208 0.00000 0.00931 0.00931 2.12151 A60 2.12972 -0.00016 0.00000 -0.00260 -0.00260 2.12712 A61 2.11443 0.00141 0.00000 0.00513 0.00512 2.11955 A62 2.08308 -0.00007 0.00000 0.00079 0.00080 2.08387 A63 2.08567 -0.00134 0.00000 -0.00592 -0.00592 2.07976 A64 2.12298 0.00026 0.00000 -0.00002 -0.00003 2.12295 A65 2.07790 -0.00081 0.00000 -0.00359 -0.00359 2.07431 A66 2.08230 0.00055 0.00000 0.00362 0.00362 2.08592 A67 2.05880 0.00025 0.00000 0.00104 0.00104 2.05983 A68 2.10493 -0.00133 0.00000 -0.00690 -0.00690 2.09803 A69 2.11946 0.00108 0.00000 0.00586 0.00586 2.12532 A70 2.22583 -0.02972 0.00000 -0.11960 -0.11964 2.10618 A71 2.05702 0.02190 0.00000 0.09711 0.09707 2.15409 A72 2.00033 0.00782 0.00000 0.02245 0.02241 2.02275 A73 2.14731 -0.01511 0.00000 -0.05438 -0.05437 2.09293 A74 2.04999 0.01428 0.00000 0.05113 0.05113 2.10112 A75 2.08589 0.00083 0.00000 0.00325 0.00324 2.08913 A76 2.06336 0.00591 0.00000 0.02176 0.02178 2.08514 A77 2.13733 -0.00702 0.00000 -0.02544 -0.02546 2.11187 A78 2.08248 0.00110 0.00000 0.00371 0.00369 2.08617 A79 2.13084 -0.00869 0.00000 -0.03422 -0.03418 2.09665 A80 2.07921 0.00064 0.00000 -0.00258 -0.00260 2.07661 A81 2.07314 0.00806 0.00000 0.03679 0.03677 2.10991 A82 2.08584 0.00551 0.00000 0.02286 0.02288 2.10871 A83 2.10203 -0.00457 0.00000 -0.02103 -0.02104 2.08099 A84 2.09532 -0.00095 0.00000 -0.00183 -0.00184 2.09348 A85 2.08251 -0.00029 0.00000 -0.00074 -0.00076 2.08175 A86 2.10036 0.00091 0.00000 0.00444 0.00445 2.10481 A87 2.10031 -0.00062 0.00000 -0.00370 -0.00369 2.09662 A88 2.11792 -0.00327 0.00000 -0.01289 -0.01293 2.10498 A89 2.10508 -0.00290 0.00000 -0.01759 -0.01758 2.08750 A90 2.06017 0.00617 0.00000 0.03052 0.03053 2.09071 A91 1.86750 0.00248 0.00000 0.01315 0.01315 1.88065 D1 0.00665 -0.00010 0.00000 -0.00219 -0.00221 0.00444 D2 -3.13126 -0.00016 0.00000 -0.00309 -0.00309 -3.13435 D3 -3.14063 -0.00004 0.00000 -0.00134 -0.00139 3.14117 D4 0.00465 -0.00011 0.00000 -0.00224 -0.00226 0.00238 D5 0.00015 -0.00003 0.00000 -0.00110 -0.00114 -0.00099 D6 3.13662 0.00005 0.00000 0.00025 0.00019 3.13681 D7 -3.13580 -0.00008 0.00000 -0.00190 -0.00192 -3.13772 D8 0.00067 0.00000 0.00000 -0.00054 -0.00059 0.00008 D9 -0.00075 0.00008 0.00000 0.00218 0.00221 0.00147 D10 -3.13799 -0.00011 0.00000 -0.00151 -0.00151 -3.13950 D11 3.13711 0.00013 0.00000 0.00303 0.00305 3.14016 D12 -0.00013 -0.00006 0.00000 -0.00066 -0.00067 -0.00081 D13 0.00545 -0.00004 0.00000 -0.00089 -0.00089 0.00456 D14 -3.14106 0.00009 0.00000 0.00155 0.00153 -3.13953 D15 -3.13237 -0.00010 0.00000 -0.00180 -0.00177 -3.13414 D16 0.00431 0.00003 0.00000 0.00064 0.00064 0.00495 D17 -0.01162 0.00000 0.00000 0.00093 0.00096 -0.01065 D18 -3.13284 -0.00028 0.00000 -0.00439 -0.00433 -3.13716 D19 3.12568 0.00021 0.00000 0.00467 0.00465 3.13033 D20 0.00446 -0.00007 0.00000 -0.00065 -0.00064 0.00382 D21 0.01880 -0.00021 0.00000 -0.00463 -0.00464 0.01416 D22 -3.10987 -0.00005 0.00000 -0.00145 -0.00155 -3.11141 D23 3.13825 -0.00004 0.00000 0.00066 0.00075 3.13900 D24 0.00959 0.00012 0.00000 0.00384 0.00384 0.01343 D25 -3.05973 0.00126 0.00000 0.03039 0.03037 -3.02936 D26 0.10390 0.00094 0.00000 0.02457 0.02459 0.12849 D27 -0.01328 0.00025 0.00000 0.00482 0.00482 -0.00846 D28 3.13334 0.00025 0.00000 0.00377 0.00373 3.13707 D29 3.11578 0.00002 0.00000 0.00135 0.00133 3.11711 D30 -0.02078 0.00001 0.00000 0.00030 0.00023 -0.02054 D31 3.12989 -0.00009 0.00000 -0.00244 -0.00244 3.12744 D32 -0.00643 -0.00016 0.00000 -0.00368 -0.00367 -0.01009 D33 -0.01688 -0.00003 0.00000 -0.00116 -0.00118 -0.01806 D34 3.12999 -0.00011 0.00000 -0.00241 -0.00240 3.12759 D35 3.13749 0.00007 0.00000 0.00158 0.00160 3.13909 D36 0.00020 -0.00001 0.00000 -0.00045 -0.00046 -0.00026 D37 -3.13777 -0.00005 0.00000 -0.00124 -0.00125 -3.13902 D38 0.00296 -0.00005 0.00000 -0.00111 -0.00112 0.00184 D39 -0.00050 0.00003 0.00000 0.00080 0.00082 0.00032 D40 3.14023 0.00004 0.00000 0.00093 0.00095 3.14118 D41 -3.11974 -0.00028 0.00000 -0.00620 -0.00645 -3.12619 D42 0.02537 0.00052 0.00000 0.01034 0.01060 0.03597 D43 -3.13809 -0.00002 0.00000 -0.00083 -0.00085 -3.13894 D44 0.00245 -0.00007 0.00000 -0.00173 -0.00175 0.00070 D45 -0.00107 0.00000 0.00000 0.00007 0.00008 -0.00099 D46 3.13947 -0.00005 0.00000 -0.00083 -0.00083 3.13864 D47 3.13769 0.00007 0.00000 0.00113 0.00111 3.13880 D48 0.00080 0.00001 0.00000 0.00004 0.00004 0.00084 D49 0.00017 -0.00001 0.00000 -0.00007 -0.00007 0.00010 D50 -3.14007 -0.00003 0.00000 -0.00054 -0.00053 -3.14060 D51 -0.00046 0.00003 0.00000 0.00055 0.00055 0.00009 D52 3.14101 0.00001 0.00000 0.00024 0.00024 3.14125 D53 3.13993 0.00004 0.00000 0.00095 0.00096 3.14089 D54 -0.00178 0.00003 0.00000 0.00065 0.00065 -0.00113 D55 3.14137 -0.00001 0.00000 -0.00010 -0.00011 3.14126 D56 -0.00088 0.00002 0.00000 0.00035 0.00035 -0.00053 D57 0.00126 -0.00003 0.00000 -0.00063 -0.00063 0.00063 D58 -3.14099 -0.00001 0.00000 -0.00018 -0.00018 -3.14117 D59 0.00057 -0.00004 0.00000 -0.00082 -0.00080 -0.00023 D60 -3.14016 -0.00005 0.00000 -0.00096 -0.00094 -3.14110 D61 -3.14089 -0.00002 0.00000 -0.00046 -0.00045 -3.14134 D62 0.00157 -0.00003 0.00000 -0.00060 -0.00059 0.00098 D63 0.00089 0.00000 0.00000 -0.00011 -0.00012 0.00077 D64 -3.14061 -0.00001 0.00000 -0.00021 -0.00021 -3.14083 D65 -3.14086 -0.00002 0.00000 -0.00052 -0.00052 -3.14138 D66 0.00083 -0.00003 0.00000 -0.00062 -0.00062 0.00021 D67 0.00086 -0.00001 0.00000 -0.00018 -0.00018 0.00068 D68 3.14127 0.00000 0.00000 0.00001 0.00002 3.14129 D69 -3.13969 0.00004 0.00000 0.00070 0.00069 -3.13900 D70 0.00072 0.00004 0.00000 0.00089 0.00088 0.00161 D71 -0.00039 0.00001 0.00000 0.00018 0.00019 -0.00020 D72 3.14075 0.00001 0.00000 0.00030 0.00030 3.14105 D73 -3.14095 0.00000 0.00000 0.00002 0.00002 -3.14093 D74 0.00019 0.00001 0.00000 0.00013 0.00013 0.00032 D75 -3.14087 0.00000 0.00000 -0.00002 -0.00002 -3.14089 D76 0.00060 0.00000 0.00000 -0.00002 -0.00002 0.00057 D77 -0.00063 0.00001 0.00000 0.00019 0.00019 -0.00043 D78 3.14084 0.00001 0.00000 0.00019 0.00019 3.14103 D79 -0.00024 -0.00001 0.00000 -0.00014 -0.00014 -0.00038 D80 -3.14131 -0.00002 0.00000 -0.00027 -0.00027 -3.14159 D81 0.00033 -0.00002 0.00000 -0.00035 -0.00035 -0.00001 D82 -3.14125 -0.00001 0.00000 -0.00017 -0.00017 -3.14142 D83 3.14136 -0.00001 0.00000 -0.00019 -0.00019 3.14117 D84 -0.00023 0.00000 0.00000 -0.00001 -0.00002 -0.00024 D85 0.00006 0.00000 0.00000 0.00009 0.00010 0.00015 D86 3.14031 0.00003 0.00000 0.00073 0.00073 3.14104 D87 -3.14087 -0.00002 0.00000 -0.00036 -0.00036 -3.14123 D88 -0.00062 0.00001 0.00000 0.00027 0.00027 -0.00035 D89 -0.00093 0.00002 0.00000 0.00043 0.00043 -0.00050 D90 3.14073 0.00001 0.00000 0.00030 0.00030 3.14103 D91 -3.14118 -0.00001 0.00000 -0.00021 -0.00021 -3.14139 D92 0.00048 -0.00002 0.00000 -0.00034 -0.00034 0.00014 D93 0.00045 -0.00002 0.00000 -0.00041 -0.00041 0.00004 D94 -3.14123 -0.00002 0.00000 -0.00031 -0.00032 -3.14155 D95 -3.14121 -0.00002 0.00000 -0.00029 -0.00028 -3.14149 D96 0.00029 -0.00001 0.00000 -0.00019 -0.00019 0.00010 D97 0.00055 -0.00001 0.00000 -0.00030 -0.00030 0.00025 D98 -3.14135 -0.00001 0.00000 -0.00017 -0.00017 -3.14152 D99 -3.14091 -0.00001 0.00000 -0.00030 -0.00030 -3.14121 D100 0.00037 -0.00001 0.00000 -0.00017 -0.00017 0.00020 D101 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00004 D102 -3.14050 -0.00002 0.00000 -0.00041 -0.00041 -3.14091 D103 -3.14133 0.00000 0.00000 -0.00005 -0.00005 -3.14137 D104 0.00140 -0.00003 0.00000 -0.00053 -0.00053 0.00087 D105 -0.00041 0.00001 0.00000 0.00025 0.00025 -0.00016 D106 3.14118 0.00000 0.00000 0.00007 0.00006 3.14124 D107 3.14004 0.00004 0.00000 0.00073 0.00073 3.14078 D108 -0.00155 0.00003 0.00000 0.00055 0.00055 -0.00100 D109 -0.04154 0.00121 0.00000 0.02908 0.02894 -0.01260 D110 3.09850 0.00136 0.00000 0.03232 0.03218 3.13068 D111 3.09664 0.00046 0.00000 0.01313 0.01327 3.10991 D112 -0.04651 0.00061 0.00000 0.01637 0.01651 -0.03000 D113 3.13763 0.00044 0.00000 0.00890 0.00883 -3.13672 D114 -0.00915 0.00080 0.00000 0.01616 0.01606 0.00692 D115 -0.00237 0.00028 0.00000 0.00556 0.00557 0.00320 D116 3.13403 0.00064 0.00000 0.01282 0.01281 -3.13635 D117 -3.13410 -0.00040 0.00000 -0.00860 -0.00866 3.14042 D118 0.00065 -0.00011 0.00000 -0.00272 -0.00284 -0.00219 D119 0.00599 -0.00027 0.00000 -0.00554 -0.00549 0.00051 D120 3.14074 0.00002 0.00000 0.00035 0.00034 3.14108 D121 -0.00310 -0.00008 0.00000 -0.00171 -0.00169 -0.00479 D122 3.14110 -0.00001 0.00000 -0.00004 -0.00004 3.14107 D123 -3.13967 -0.00041 0.00000 -0.00865 -0.00873 3.13479 D124 0.00453 -0.00033 0.00000 -0.00698 -0.00707 -0.00254 D125 0.00000 0.00070 0.00000 0.01383 0.01388 0.01388 D126 3.13635 0.00108 0.00000 0.02123 0.02117 -3.12566 D127 0.00506 -0.00012 0.00000 -0.00233 -0.00234 0.00272 D128 -3.13723 -0.00003 0.00000 -0.00054 -0.00054 -3.13777 D129 -3.13914 -0.00020 0.00000 -0.00404 -0.00408 3.13996 D130 0.00177 -0.00011 0.00000 -0.00225 -0.00229 -0.00052 D131 -0.00141 0.00011 0.00000 0.00241 0.00242 0.00100 D132 3.14133 0.00002 0.00000 0.00049 0.00048 -3.14137 D133 3.14087 0.00003 0.00000 0.00063 0.00062 3.14148 D134 0.00043 -0.00006 0.00000 -0.00129 -0.00132 -0.00089 D135 -0.00406 0.00006 0.00000 0.00144 0.00146 -0.00260 D136 -3.13898 -0.00019 0.00000 -0.00412 -0.00419 3.14001 D137 3.13638 0.00016 0.00000 0.00337 0.00339 3.13977 D138 0.00146 -0.00010 0.00000 -0.00220 -0.00226 -0.00080 Item Value Threshold Converged? Maximum Force 0.030683 0.000450 NO RMS Force 0.005807 0.000300 NO Maximum Displacement 1.193502 0.001800 NO RMS Displacement 0.251012 0.001200 NO Predicted change in Energy=-1.561294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457660 0.331868 0.008530 2 6 0 -1.105418 -1.021792 0.009307 3 6 0 0.250371 -1.375644 0.001670 4 6 0 1.253087 -0.402615 -0.004929 5 6 0 0.883278 0.947040 -0.016874 6 6 0 -0.471539 1.323985 -0.005106 7 6 0 -2.170340 -2.027737 0.014513 8 7 0 2.578602 -0.893544 -0.017933 9 6 0 -0.891468 2.729592 -0.011508 10 7 0 -3.457817 -1.731894 0.013554 11 6 0 -4.101782 -2.949636 0.016290 12 6 0 -3.170813 -4.012008 0.019113 13 7 0 -1.940888 -3.390277 0.018096 14 7 0 -0.016569 3.801631 -0.008683 15 6 0 -0.776691 4.951349 -0.013111 16 6 0 -2.111811 4.492441 -0.017606 17 7 0 -2.154448 3.115021 -0.016206 18 6 0 -5.480172 -3.235058 0.015604 19 6 0 -5.868627 -4.563739 0.018524 20 6 0 -4.918506 -5.614926 0.022292 21 6 0 -3.557233 -5.359862 0.022634 22 6 0 -0.439276 6.312056 -0.012606 23 6 0 -1.492811 7.211819 -0.017331 24 6 0 -2.839688 6.772629 -0.022093 25 6 0 -3.164628 5.427055 -0.022201 26 6 0 3.605365 -0.127770 0.095873 27 6 0 4.943377 -0.676690 0.057694 28 6 0 5.129596 -2.068428 -0.090664 29 6 0 6.425933 -2.589230 -0.120496 30 6 0 7.522685 -1.739780 -0.010404 31 6 0 7.347763 -0.354326 0.134887 32 6 0 6.061818 0.167640 0.169554 33 8 0 4.074177 -2.902985 -0.206448 34 1 0 -2.504406 0.615123 0.014006 35 1 0 0.563483 -2.415534 0.000061 36 1 0 1.651263 1.712180 -0.050561 37 1 0 -1.045168 -3.852997 0.019099 38 1 0 0.989903 3.767779 -0.002665 39 1 0 -6.204241 -2.426525 0.013044 40 1 0 -6.926417 -4.812416 0.018594 41 1 0 -5.267915 -6.643661 0.025030 42 1 0 -2.824553 -6.162648 0.025479 43 1 0 0.596536 6.641167 -0.008584 44 1 0 -1.283622 8.277932 -0.017221 45 1 0 -3.633217 7.514968 -0.026358 46 1 0 -4.195783 5.088117 -0.025522 47 1 0 3.536487 0.958867 0.244440 48 1 0 6.560038 -3.661435 -0.234485 49 1 0 8.523749 -2.159773 -0.038957 50 1 0 8.206248 0.305261 0.220283 51 1 0 5.916638 1.239433 0.283288 52 1 0 3.256530 -2.357897 -0.178536 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938398 0.0832828 0.0441390 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2830.6118619923 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.37859771 A.U. after 15 cycles Convg = 0.8657D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003304683 0.000191152 -0.001286039 2 6 0.002321600 0.000098883 0.001529516 3 6 -0.003523141 0.000103215 0.001672478 4 6 0.000637512 -0.000026413 0.002760394 5 6 -0.000888835 -0.000119810 -0.005458948 6 6 0.005717749 -0.000105930 0.003296913 7 6 -0.001155893 -0.000063499 -0.005316125 8 7 -0.015401446 -0.001143495 -0.011411976 9 6 -0.004164650 0.000091594 0.001468104 10 7 0.003819320 0.000046890 0.003578423 11 6 -0.009100592 -0.000082257 -0.001151733 12 6 -0.002430447 0.000051708 0.004967289 13 7 0.002858046 0.000013192 0.001047829 14 7 0.001534482 -0.000134528 0.002185829 15 6 0.003367791 0.000063283 -0.004753690 16 6 -0.005277290 -0.000025193 -0.006254220 17 7 0.003827108 -0.000056039 0.001140765 18 6 0.003824061 0.000047488 -0.002018160 19 6 -0.001235667 0.000056576 0.005019748 20 6 -0.005800168 -0.000031903 -0.002569835 21 6 0.006719747 0.000008370 -0.002582660 22 6 0.000986287 0.000012335 0.006665165 23 6 -0.004907294 -0.000027637 -0.003097294 24 6 0.003597206 -0.000029208 -0.004005029 25 6 0.000005023 0.000009429 0.004827254 26 6 0.012017158 0.002351325 -0.001262000 27 6 -0.002469555 0.000801679 -0.010328874 28 6 -0.014013773 -0.002166971 0.009502518 29 6 0.005997874 -0.000301492 0.004728709 30 6 -0.002898418 -0.000041614 -0.000522220 31 6 0.000282232 0.000275500 -0.002249242 32 6 0.005648110 0.000212668 0.002850157 33 8 0.023388061 -0.000562746 0.017563557 34 1 0.001053574 -0.000050154 0.000597500 35 1 0.000679831 0.000136348 -0.000540649 36 1 0.000428528 -0.000032139 0.000313815 37 1 -0.000414692 0.000015684 -0.001061190 38 1 -0.000560607 0.000049499 0.000963973 39 1 0.000257531 -0.000001100 0.000222689 40 1 0.000528979 -0.000018814 0.000213103 41 1 0.000212973 -0.000009346 -0.000412438 42 1 -0.000765250 -0.000014123 -0.000406894 43 1 -0.000691856 -0.000019373 -0.000653604 44 1 -0.000255821 -0.000008414 0.000401634 45 1 0.000440347 0.000039725 0.000384266 46 1 0.000386654 -0.000013707 0.000197712 47 1 -0.001745746 -0.000706389 0.001348034 48 1 -0.001015101 0.000100278 -0.001420209 49 1 0.000147415 0.000073104 -0.000145323 50 1 -0.000403944 -0.000104304 0.000798547 51 1 -0.001358106 -0.000051870 0.000040773 52 1 -0.006902225 0.001098543 -0.011378345 ------------------------------------------------------------------- Cartesian Forces: Max 0.023388061 RMS 0.004238110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025083617 RMS 0.003481355 Search for a local minimum. Step number 2 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.24D-02 DEPred=-1.56D-02 R= 7.95D-01 SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2722D-01 Trust test= 7.95D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01144 0.01155 0.01161 0.01168 0.01740 Eigenvalues --- 0.01763 0.01785 0.01786 0.01793 0.01876 Eigenvalues --- 0.01897 0.01913 0.01918 0.01934 0.01940 Eigenvalues --- 0.01978 0.01988 0.01990 0.02004 0.02008 Eigenvalues --- 0.02020 0.02025 0.02029 0.02035 0.02036 Eigenvalues --- 0.02037 0.02052 0.02059 0.02060 0.02065 Eigenvalues --- 0.02073 0.02073 0.02078 0.02087 0.02105 Eigenvalues --- 0.02113 0.02115 0.02118 0.02156 0.02157 Eigenvalues --- 0.02159 0.02161 0.02176 0.02217 0.02219 Eigenvalues --- 0.02221 0.02282 0.02284 0.03148 0.15399 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21230 0.22000 Eigenvalues --- 0.22000 0.22388 0.22421 0.22584 0.22590 Eigenvalues --- 0.23225 0.23465 0.23475 0.23685 0.23778 Eigenvalues --- 0.23957 0.24535 0.24565 0.24640 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.29686 0.33367 0.33388 Eigenvalues --- 0.33395 0.33407 0.33415 0.33440 0.33458 Eigenvalues --- 0.33477 0.33533 0.33557 0.33595 0.33627 Eigenvalues --- 0.33647 0.33718 0.33988 0.34128 0.35671 Eigenvalues --- 0.35725 0.37398 0.37700 0.38242 0.38417 Eigenvalues --- 0.39738 0.40620 0.40655 0.40668 0.41322 Eigenvalues --- 0.41361 0.41468 0.42084 0.42088 0.42513 Eigenvalues --- 0.42932 0.44340 0.44666 0.44738 0.44823 Eigenvalues --- 0.45095 0.45179 0.45353 0.45553 0.46060 Eigenvalues --- 0.46661 0.47332 0.47447 0.47535 0.48252 Eigenvalues --- 0.48379 0.48739 0.49681 0.50033 0.50596 Eigenvalues --- 0.52986 0.56850 0.57868 0.58391 0.72070 RFO step: Lambda=-7.27613390D-03 EMin= 1.14350032D-02 Quartic linear search produced a step of -0.15359. Iteration 1 RMS(Cart)= 0.09803942 RMS(Int)= 0.00329366 Iteration 2 RMS(Cart)= 0.01229404 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00011955 RMS(Int)= 0.00001479 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64323 0.00105 0.00158 -0.00249 -0.00091 2.64233 R2 2.64353 0.00232 0.00008 0.00387 0.00396 2.64749 R3 2.04923 -0.00121 0.00484 -0.01676 -0.01192 2.03732 R4 2.64793 0.00011 0.00025 -0.00043 -0.00018 2.64775 R5 2.76831 0.00209 0.00165 0.00017 0.00182 2.77013 R6 2.64039 0.00312 0.00261 -0.00137 0.00124 2.64163 R7 2.05226 -0.00050 0.00460 -0.01434 -0.00974 2.04252 R8 2.64458 0.00198 0.00070 0.00169 0.00239 2.64698 R9 2.67125 0.00001 0.00806 -0.02263 -0.01457 2.65668 R10 2.65757 -0.00285 -0.00107 -0.00232 -0.00339 2.65418 R11 2.04961 0.00020 0.00351 -0.00949 -0.00598 2.04363 R12 2.77224 0.00062 0.00090 -0.00112 -0.00022 2.77203 R13 2.49639 -0.00109 0.00182 -0.00675 -0.00494 2.49145 R14 2.61109 0.00117 -0.00290 0.00969 0.00678 2.61787 R15 2.43005 0.01160 0.00116 0.01064 0.01180 2.44185 R16 2.61488 0.00029 -0.00327 0.00925 0.00597 2.62085 R17 2.49536 -0.00113 0.00174 -0.00667 -0.00493 2.49043 R18 2.60316 0.00305 -0.00115 0.00825 0.00711 2.61026 R19 2.66937 0.00180 -0.00447 0.01598 0.01151 2.68088 R20 2.66004 -0.00228 0.00302 -0.01290 -0.00989 2.65015 R21 2.60431 0.00351 0.00161 0.00172 0.00333 2.60763 R22 2.64969 -0.00338 0.00357 -0.01645 -0.01288 2.63681 R23 1.90518 -0.00101 0.01055 -0.03164 -0.02109 1.88409 R24 2.60457 0.00352 0.00040 0.00507 0.00547 2.61004 R25 1.90307 -0.00028 0.01083 -0.03094 -0.02011 1.88295 R26 2.66790 0.00214 -0.00429 0.01620 0.01191 2.67981 R27 2.64924 -0.00316 0.00341 -0.01553 -0.01212 2.63712 R28 2.60419 0.00235 -0.00046 0.00521 0.00476 2.60895 R29 2.66039 -0.00263 0.00293 -0.01331 -0.01038 2.65001 R30 2.61596 0.00290 -0.00122 0.00831 0.00708 2.62304 R31 2.05103 -0.00032 0.00452 -0.01365 -0.00913 2.04191 R32 2.67764 -0.00310 0.00183 -0.01115 -0.00932 2.66832 R33 2.05343 -0.00053 0.00466 -0.01459 -0.00993 2.04350 R34 2.61720 0.00448 -0.00122 0.01102 0.00980 2.62700 R35 2.05311 -0.00046 0.00466 -0.01441 -0.00975 2.04336 R36 2.05389 -0.00073 0.00389 -0.01285 -0.00896 2.04493 R37 2.61816 0.00410 -0.00157 0.01130 0.00973 2.62789 R38 2.05384 -0.00064 0.00394 -0.01279 -0.00885 2.04500 R39 2.67714 -0.00299 0.00190 -0.01116 -0.00926 2.66788 R40 2.05308 -0.00047 0.00463 -0.01434 -0.00972 2.04336 R41 2.61586 0.00305 -0.00099 0.00792 0.00692 2.62278 R42 2.05344 -0.00056 0.00461 -0.01452 -0.00991 2.04353 R43 2.05118 -0.00037 0.00443 -0.01353 -0.00910 2.04208 R44 2.73394 0.01073 0.00670 0.00577 0.01246 2.74640 R45 2.07663 -0.00171 -0.00028 -0.00335 -0.00363 2.07300 R46 2.66821 0.01985 -0.00133 0.04219 0.04088 2.70909 R47 2.65661 0.00405 0.00080 0.00598 0.00682 2.66343 R48 2.64063 0.00454 0.00108 0.00607 0.00713 2.64776 R49 2.55204 -0.01236 0.00283 -0.02720 -0.02437 2.52768 R50 2.62974 -0.00304 0.00080 -0.00824 -0.00748 2.62226 R51 2.05329 -0.00130 0.00462 -0.01638 -0.01176 2.04153 R52 2.65316 -0.00200 -0.00247 0.00188 -0.00061 2.65254 R53 2.05219 0.00003 0.00460 -0.01301 -0.00842 2.04377 R54 2.62346 -0.00214 0.00102 -0.00741 -0.00636 2.61710 R55 2.05220 -0.00070 0.00467 -0.01504 -0.01037 2.04183 R56 2.05516 -0.00018 0.00443 -0.01308 -0.00865 2.04651 R57 1.85775 0.01306 -0.00337 0.02971 0.02634 1.88409 A1 2.10464 -0.00027 0.00103 -0.00420 -0.00316 2.10147 A2 2.08963 0.00011 0.00047 -0.00106 -0.00060 2.08903 A3 2.08891 0.00015 -0.00150 0.00526 0.00376 2.09267 A4 2.08065 -0.00066 -0.00091 0.00073 -0.00018 2.08047 A5 2.07315 0.00045 0.00283 -0.00695 -0.00412 2.06903 A6 2.12938 0.00021 -0.00193 0.00623 0.00430 2.13368 A7 2.11594 -0.00001 0.00118 -0.00303 -0.00186 2.11408 A8 2.11856 0.00073 -0.00406 0.01600 0.01193 2.13049 A9 2.04869 -0.00072 0.00287 -0.01296 -0.01009 2.03860 A10 2.07375 0.00033 -0.00294 0.01014 0.00719 2.08094 A11 2.01654 0.00106 0.00447 -0.00982 -0.00536 2.01118 A12 2.19279 -0.00139 -0.00154 -0.00020 -0.00175 2.19104 A13 2.10947 -0.00117 0.00324 -0.01390 -0.01067 2.09881 A14 2.08691 0.00008 0.00276 -0.00929 -0.00653 2.08038 A15 2.08669 0.00109 -0.00599 0.02310 0.01711 2.10380 A16 2.08185 0.00177 -0.00161 0.01032 0.00871 2.09056 A17 2.06893 -0.00046 0.00805 -0.02503 -0.01698 2.05195 A18 2.13240 -0.00131 -0.00644 0.01471 0.00828 2.14068 A19 2.15879 0.00350 0.00235 0.00503 0.00739 2.16618 A20 2.16089 -0.00160 0.00292 -0.01332 -0.01040 2.15050 A21 1.96350 -0.00190 -0.00528 0.00830 0.00301 1.96650 A22 2.14253 0.00352 0.00171 0.00648 0.00819 2.15073 A23 2.16678 -0.00232 -0.00157 -0.00239 -0.00396 2.16281 A24 2.15731 0.00315 0.00601 -0.00677 -0.00076 2.15656 A25 1.95909 -0.00083 -0.00444 0.00918 0.00473 1.96382 A26 1.83137 0.00363 0.00531 -0.00457 0.00074 1.83211 A27 1.93559 -0.00288 -0.00364 0.00194 -0.00169 1.93390 A28 2.26141 0.00196 0.00171 0.00108 0.00279 2.26420 A29 2.08619 0.00092 0.00193 -0.00303 -0.00111 2.08508 A30 1.82233 0.00027 0.00193 -0.00384 -0.00190 1.82043 A31 2.14282 -0.00057 -0.00218 0.00404 0.00186 2.14468 A32 2.31804 0.00030 0.00025 -0.00021 0.00004 2.31808 A33 1.87200 0.00088 0.00167 -0.00184 -0.00017 1.87183 A34 2.21446 -0.00095 -0.00208 0.00226 0.00018 2.21464 A35 2.19672 0.00006 0.00041 -0.00042 -0.00001 2.19671 A36 1.87293 0.00055 0.00197 -0.00379 -0.00182 1.87111 A37 2.22166 -0.00130 -0.00231 0.00084 -0.00146 2.22020 A38 2.18859 0.00075 0.00033 0.00294 0.00328 2.19187 A39 1.82390 -0.00020 0.00146 -0.00369 -0.00224 1.82166 A40 2.31435 0.00103 -0.00067 0.00464 0.00396 2.31832 A41 2.14493 -0.00083 -0.00078 -0.00094 -0.00173 2.14321 A42 1.93280 -0.00213 -0.00285 0.00216 -0.00068 1.93212 A43 2.08454 0.00113 0.00069 0.00133 0.00201 2.08655 A44 2.26584 0.00100 0.00216 -0.00348 -0.00133 2.26451 A45 1.83605 0.00261 0.00386 -0.00385 0.00002 1.83607 A46 2.05941 0.00000 -0.00035 0.00116 0.00081 2.06022 A47 2.09695 -0.00013 0.00138 -0.00497 -0.00359 2.09337 A48 2.12682 0.00012 -0.00103 0.00381 0.00278 2.12960 A49 2.12222 -0.00068 -0.00045 -0.00086 -0.00131 2.12091 A50 2.08613 0.00056 -0.00057 0.00399 0.00342 2.08955 A51 2.07484 0.00013 0.00102 -0.00313 -0.00211 2.07272 A52 2.12051 0.00020 -0.00051 0.00263 0.00213 2.12264 A53 2.07923 -0.00014 0.00036 -0.00187 -0.00151 2.07772 A54 2.08344 -0.00006 0.00015 -0.00076 -0.00062 2.08282 A55 2.03522 0.00013 0.00156 -0.00394 -0.00238 2.03284 A56 2.12262 0.00042 -0.00166 0.00715 0.00549 2.12812 A57 2.12534 -0.00055 0.00010 -0.00321 -0.00312 2.12223 A58 2.03456 0.00018 0.00103 -0.00214 -0.00110 2.03346 A59 2.12151 0.00063 -0.00143 0.00755 0.00611 2.12762 A60 2.12712 -0.00081 0.00040 -0.00541 -0.00501 2.12211 A61 2.11955 0.00030 -0.00079 0.00378 0.00300 2.12255 A62 2.08387 -0.00008 -0.00012 0.00005 -0.00007 2.08380 A63 2.07976 -0.00022 0.00091 -0.00383 -0.00292 2.07683 A64 2.12295 -0.00070 0.00000 -0.00232 -0.00231 2.12064 A65 2.07431 0.00019 0.00055 -0.00138 -0.00083 2.07348 A66 2.08592 0.00051 -0.00056 0.00370 0.00314 2.08907 A67 2.05983 -0.00009 -0.00016 0.00030 0.00013 2.05997 A68 2.09803 -0.00019 0.00106 -0.00438 -0.00332 2.09471 A69 2.12532 0.00028 -0.00090 0.00409 0.00319 2.12851 A70 2.10618 0.02142 0.01838 0.02456 0.04294 2.14912 A71 2.15409 -0.01227 -0.01491 -0.00223 -0.01714 2.13695 A72 2.02275 -0.00914 -0.00344 -0.02227 -0.02571 1.99704 A73 2.09293 0.02508 0.00835 0.05590 0.06422 2.15716 A74 2.10112 -0.01628 -0.00785 -0.03182 -0.03971 2.06142 A75 2.08913 -0.00881 -0.00050 -0.02408 -0.02452 2.06461 A76 2.08514 -0.00156 -0.00334 0.00835 0.00501 2.09015 A77 2.11187 0.01425 0.00391 0.03331 0.03723 2.14910 A78 2.08617 -0.01269 -0.00057 -0.04167 -0.04224 2.04394 A79 2.09665 0.00222 0.00525 -0.00757 -0.00239 2.09426 A80 2.07661 -0.00231 0.00040 -0.01167 -0.01124 2.06537 A81 2.10991 0.00009 -0.00565 0.01925 0.01364 2.12355 A82 2.10871 0.00139 -0.00351 0.01085 0.00727 2.11598 A83 2.08099 -0.00048 0.00323 -0.00894 -0.00568 2.07532 A84 2.09348 -0.00091 0.00028 -0.00190 -0.00159 2.09189 A85 2.08175 0.00071 0.00012 -0.00297 -0.00285 2.07890 A86 2.10481 -0.00094 -0.00068 0.00051 -0.00018 2.10463 A87 2.09662 0.00023 0.00057 0.00246 0.00303 2.09965 A88 2.10498 0.00604 0.00199 0.01543 0.01748 2.12246 A89 2.08750 -0.00441 0.00270 -0.02621 -0.02354 2.06396 A90 2.09071 -0.00164 -0.00469 0.01078 0.00606 2.09676 A91 1.88065 -0.00508 -0.00202 -0.01926 -0.02128 1.85937 D1 0.00444 -0.00004 0.00034 -0.00339 -0.00307 0.00137 D2 -3.13435 -0.00006 0.00047 -0.00456 -0.00411 -3.13845 D3 3.14117 -0.00008 0.00021 -0.00363 -0.00344 3.13773 D4 0.00238 -0.00009 0.00035 -0.00481 -0.00448 -0.00209 D5 -0.00099 -0.00007 0.00018 -0.00314 -0.00298 -0.00397 D6 3.13681 -0.00008 -0.00003 -0.00209 -0.00213 3.13468 D7 -3.13772 -0.00004 0.00029 -0.00288 -0.00260 -3.14032 D8 0.00008 -0.00004 0.00009 -0.00183 -0.00175 -0.00167 D9 0.00147 0.00010 -0.00034 0.00481 0.00447 0.00594 D10 -3.13950 -0.00006 0.00023 -0.00325 -0.00305 3.14064 D11 3.14016 0.00011 -0.00047 0.00600 0.00553 -3.13749 D12 -0.00081 -0.00005 0.00010 -0.00206 -0.00198 -0.00279 D13 0.00456 -0.00002 0.00014 -0.00175 -0.00162 0.00294 D14 -3.13953 0.00002 -0.00023 0.00198 0.00175 -3.13778 D15 -3.13414 -0.00003 0.00027 -0.00296 -0.00268 -3.13683 D16 0.00495 0.00001 -0.00010 0.00078 0.00069 0.00563 D17 -0.01065 -0.00003 -0.00015 0.00030 0.00017 -0.01049 D18 -3.13716 -0.00013 0.00066 -0.00808 -0.00741 3.13861 D19 3.13033 0.00012 -0.00071 0.00805 0.00731 3.13765 D20 0.00382 0.00002 0.00010 -0.00032 -0.00026 0.00356 D21 0.01416 -0.00009 0.00071 -0.00710 -0.00638 0.00777 D22 -3.11141 0.00000 0.00024 -0.00141 -0.00120 -3.11262 D23 3.13900 0.00004 -0.00012 0.00212 0.00201 3.14102 D24 0.01343 0.00014 -0.00059 0.00781 0.00719 0.02063 D25 -3.02936 0.00116 -0.00466 0.08461 0.07993 -2.94943 D26 0.12849 0.00103 -0.00378 0.07549 0.07173 0.20022 D27 -0.00846 0.00014 -0.00074 0.00855 0.00781 -0.00065 D28 3.13707 0.00015 -0.00057 0.00755 0.00697 -3.13914 D29 3.11711 0.00004 -0.00020 0.00257 0.00234 3.11946 D30 -0.02054 0.00004 -0.00004 0.00157 0.00151 -0.01904 D31 3.12744 0.00002 0.00038 -0.00223 -0.00186 3.12559 D32 -0.01009 -0.00005 0.00056 -0.00569 -0.00512 -0.01522 D33 -0.01806 0.00002 0.00018 -0.00116 -0.00098 -0.01904 D34 3.12759 -0.00005 0.00037 -0.00462 -0.00425 3.12334 D35 3.13909 0.00004 -0.00025 0.00277 0.00255 -3.14155 D36 -0.00026 0.00000 0.00007 -0.00056 -0.00049 -0.00075 D37 -3.13902 -0.00004 0.00019 -0.00240 -0.00219 -3.14121 D38 0.00184 -0.00003 0.00017 -0.00187 -0.00169 0.00015 D39 0.00032 0.00000 -0.00013 0.00097 0.00084 0.00116 D40 3.14118 0.00002 -0.00015 0.00150 0.00135 -3.14066 D41 -3.12619 0.00053 0.00099 0.00750 0.00853 -3.11766 D42 0.03597 -0.00015 -0.00163 0.00385 0.00217 0.03814 D43 -3.13894 -0.00005 0.00013 -0.00214 -0.00201 -3.14094 D44 0.00070 -0.00006 0.00027 -0.00357 -0.00330 -0.00260 D45 -0.00099 0.00002 -0.00001 0.00094 0.00093 -0.00006 D46 3.13864 0.00001 0.00013 -0.00049 -0.00036 3.13828 D47 3.13880 0.00004 -0.00017 0.00231 0.00215 3.14095 D48 0.00084 -0.00002 -0.00001 -0.00077 -0.00077 0.00006 D49 0.00010 0.00000 0.00001 -0.00005 -0.00004 0.00006 D50 -3.14060 -0.00002 0.00008 -0.00094 -0.00086 -3.14146 D51 0.00009 0.00000 -0.00008 0.00061 0.00053 0.00062 D52 3.14125 0.00001 -0.00004 0.00039 0.00035 -3.14158 D53 3.14089 0.00002 -0.00015 0.00141 0.00126 -3.14104 D54 -0.00113 0.00002 -0.00010 0.00118 0.00108 -0.00005 D55 3.14126 0.00000 0.00002 -0.00002 0.00001 3.14127 D56 -0.00053 0.00001 -0.00005 0.00063 0.00058 0.00005 D57 0.00063 -0.00001 0.00010 -0.00098 -0.00088 -0.00025 D58 -3.14117 0.00000 0.00003 -0.00033 -0.00030 -3.14147 D59 -0.00023 0.00000 0.00012 -0.00091 -0.00079 -0.00102 D60 -3.14110 -0.00002 0.00014 -0.00143 -0.00128 3.14080 D61 -3.14134 -0.00001 0.00007 -0.00065 -0.00058 3.14126 D62 0.00098 -0.00002 0.00009 -0.00117 -0.00108 -0.00010 D63 0.00077 -0.00001 0.00002 -0.00040 -0.00038 0.00039 D64 -3.14083 -0.00001 0.00003 -0.00061 -0.00057 -3.14140 D65 -3.14138 -0.00001 0.00008 -0.00070 -0.00062 3.14119 D66 0.00021 -0.00001 0.00010 -0.00091 -0.00081 -0.00060 D67 0.00068 -0.00002 0.00003 -0.00068 -0.00065 0.00003 D68 3.14129 0.00000 0.00000 -0.00006 -0.00006 3.14123 D69 -3.13900 0.00000 -0.00011 0.00072 0.00062 -3.13838 D70 0.00161 0.00002 -0.00014 0.00134 0.00121 0.00281 D71 -0.00020 0.00000 -0.00003 0.00024 0.00021 0.00001 D72 3.14105 0.00001 -0.00005 0.00067 0.00062 -3.14152 D73 -3.14093 -0.00001 0.00000 -0.00031 -0.00031 -3.14124 D74 0.00032 0.00000 -0.00002 0.00012 0.00010 0.00042 D75 -3.14089 -0.00001 0.00000 -0.00036 -0.00036 -3.14125 D76 0.00057 -0.00001 0.00000 -0.00020 -0.00020 0.00038 D77 -0.00043 0.00001 -0.00003 0.00036 0.00033 -0.00011 D78 3.14103 0.00001 -0.00003 0.00051 0.00048 3.14151 D79 -0.00038 0.00001 0.00002 0.00031 0.00033 -0.00004 D80 -3.14159 0.00000 0.00004 -0.00017 -0.00013 3.14147 D81 -0.00001 -0.00001 0.00005 -0.00049 -0.00043 -0.00045 D82 -3.14142 -0.00001 0.00003 -0.00037 -0.00035 3.14142 D83 3.14117 0.00001 0.00003 0.00003 0.00006 3.14122 D84 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D85 0.00015 0.00000 -0.00001 0.00006 0.00005 0.00020 D86 3.14104 0.00002 -0.00011 0.00116 0.00104 -3.14110 D87 -3.14123 -0.00001 0.00006 -0.00060 -0.00054 3.14141 D88 -0.00035 0.00001 -0.00004 0.00049 0.00045 0.00011 D89 -0.00050 0.00001 -0.00007 0.00073 0.00066 0.00016 D90 3.14103 0.00001 -0.00005 0.00063 0.00058 -3.14157 D91 -3.14139 -0.00001 0.00003 -0.00036 -0.00033 3.14147 D92 0.00014 -0.00001 0.00005 -0.00046 -0.00041 -0.00027 D93 0.00004 -0.00001 0.00006 -0.00055 -0.00048 -0.00045 D94 -3.14155 0.00000 0.00005 -0.00034 -0.00029 3.14134 D95 -3.14149 -0.00001 0.00004 -0.00044 -0.00040 3.14129 D96 0.00010 0.00000 0.00003 -0.00024 -0.00021 -0.00010 D97 0.00025 -0.00001 0.00005 -0.00046 -0.00041 -0.00016 D98 -3.14152 0.00000 0.00003 -0.00014 -0.00011 3.14155 D99 -3.14121 -0.00001 0.00005 -0.00061 -0.00057 3.14141 D100 0.00020 -0.00001 0.00003 -0.00030 -0.00027 -0.00007 D101 0.00004 0.00000 -0.00001 0.00009 0.00008 0.00012 D102 -3.14091 -0.00001 0.00006 -0.00066 -0.00060 -3.14150 D103 -3.14137 0.00000 0.00001 -0.00022 -0.00022 -3.14159 D104 0.00087 -0.00002 0.00008 -0.00098 -0.00089 -0.00002 D105 -0.00016 0.00001 -0.00004 0.00039 0.00035 0.00019 D106 3.14124 0.00001 -0.00001 0.00027 0.00026 3.14151 D107 3.14078 0.00002 -0.00011 0.00115 0.00103 -3.14137 D108 -0.00100 0.00002 -0.00008 0.00103 0.00094 -0.00006 D109 -0.01260 -0.00011 -0.00444 0.02935 0.02492 0.01233 D110 3.13068 -0.00015 -0.00494 0.03066 0.02575 -3.12675 D111 3.10991 0.00044 -0.00204 0.03291 0.03084 3.14075 D112 -0.03000 0.00040 -0.00254 0.03422 0.03167 0.00167 D113 -3.13672 -0.00013 -0.00136 0.00367 0.00232 -3.13440 D114 0.00692 -0.00025 -0.00247 0.00600 0.00358 0.01050 D115 0.00320 -0.00009 -0.00086 0.00236 0.00148 0.00468 D116 -3.13635 -0.00021 -0.00197 0.00469 0.00273 -3.13361 D117 3.14042 0.00010 0.00133 -0.00521 -0.00384 3.13659 D118 -0.00219 0.00009 0.00044 -0.00051 -0.00004 -0.00223 D119 0.00051 0.00002 0.00084 -0.00398 -0.00314 -0.00263 D120 3.14108 0.00001 -0.00005 0.00073 0.00066 -3.14145 D121 -0.00479 0.00009 0.00026 0.00115 0.00139 -0.00340 D122 3.14107 -0.00002 0.00001 -0.00058 -0.00057 3.14049 D123 3.13479 0.00024 0.00134 -0.00106 0.00030 3.13508 D124 -0.00254 0.00013 0.00109 -0.00279 -0.00167 -0.00421 D125 0.01388 -0.00036 -0.00213 0.00172 -0.00042 0.01346 D126 -3.12566 -0.00049 -0.00325 0.00400 0.00075 -3.12491 D127 0.00272 -0.00003 0.00036 -0.00310 -0.00274 -0.00002 D128 -3.13777 -0.00007 0.00008 -0.00267 -0.00258 -3.14035 D129 3.13996 0.00008 0.00063 -0.00142 -0.00078 3.13919 D130 -0.00052 0.00004 0.00035 -0.00099 -0.00061 -0.00114 D131 0.00100 -0.00002 -0.00037 0.00147 0.00111 0.00211 D132 -3.14137 0.00000 -0.00007 0.00034 0.00029 -3.14108 D133 3.14148 0.00002 -0.00009 0.00103 0.00094 -3.14076 D134 -0.00089 0.00004 0.00020 -0.00010 0.00012 -0.00077 D135 -0.00260 0.00003 -0.00022 0.00208 0.00188 -0.00072 D136 3.14001 0.00004 0.00064 -0.00261 -0.00197 3.13805 D137 3.13977 0.00001 -0.00052 0.00320 0.00270 -3.14071 D138 -0.00080 0.00002 0.00035 -0.00150 -0.00114 -0.00195 Item Value Threshold Converged? Maximum Force 0.025084 0.000450 NO RMS Force 0.003481 0.000300 NO Maximum Displacement 0.492433 0.001800 NO RMS Displacement 0.107429 0.001200 NO Predicted change in Energy=-4.101991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467553 0.339181 0.000213 2 6 0 -1.136111 -1.019224 -0.003280 3 6 0 0.213956 -1.393421 -0.024687 4 6 0 1.229878 -0.433273 -0.035419 5 6 0 0.887365 0.924924 -0.037339 6 6 0 -0.461949 1.314457 -0.019137 7 6 0 -2.220899 -2.005014 0.013435 8 7 0 2.538814 -0.945918 -0.053034 9 6 0 -0.879904 2.720542 -0.023202 10 7 0 -3.502112 -1.694389 0.028534 11 6 0 -4.163211 -2.907142 0.040702 12 6 0 -3.240082 -3.984344 0.032627 13 7 0 -2.003061 -3.373094 0.016016 14 7 0 0.002742 3.790312 -0.023193 15 6 0 -0.754904 4.945128 -0.026745 16 6 0 -2.096587 4.485913 -0.028715 17 7 0 -2.140149 3.106006 -0.026412 18 6 0 -5.539117 -3.177855 0.058702 19 6 0 -5.942819 -4.505873 0.067644 20 6 0 -5.005951 -5.562278 0.059264 21 6 0 -3.636826 -5.322060 0.041878 22 6 0 -0.419608 6.299753 -0.027987 23 6 0 -1.478445 7.201239 -0.031445 24 6 0 -2.821309 6.765539 -0.033772 25 6 0 -3.145966 5.416129 -0.032572 26 6 0 3.587560 -0.216613 0.141772 27 6 0 4.941324 -0.743176 0.094559 28 6 0 5.249610 -2.114844 -0.185909 29 6 0 6.585206 -2.538013 -0.202772 30 6 0 7.603887 -1.629594 0.047457 31 6 0 7.325854 -0.281060 0.320283 32 6 0 6.008068 0.144354 0.341196 33 8 0 4.314886 -3.036632 -0.442308 34 1 0 -2.503913 0.635987 0.013016 35 1 0 0.522347 -2.429344 -0.027381 36 1 0 1.673133 1.667093 -0.072989 37 1 0 -1.121517 -3.838770 0.007358 38 1 0 0.998332 3.750036 -0.018473 39 1 0 -6.249001 -2.363255 0.064840 40 1 0 -6.997191 -4.745645 0.081071 41 1 0 -5.364807 -6.582263 0.066716 42 1 0 -2.919166 -6.131956 0.035690 43 1 0 0.609582 6.634186 -0.026377 44 1 0 -1.271791 8.262608 -0.032493 45 1 0 -3.609315 7.506107 -0.036524 46 1 0 -4.171181 5.074554 -0.034256 47 1 0 3.525240 0.854479 0.370373 48 1 0 6.791304 -3.576914 -0.415665 49 1 0 8.628601 -1.974988 0.028884 50 1 0 8.127325 0.417425 0.513203 51 1 0 5.774487 1.180374 0.553138 52 1 0 3.435983 -2.567350 -0.405546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943746 0.0814691 0.0437886 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2821.7358540394 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.37901490 A.U. after 13 cycles Convg = 0.5717D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011205 0.000070314 0.002192306 2 6 0.000927231 0.000096811 0.001185735 3 6 -0.003534163 0.000062954 -0.002743419 4 6 0.000142495 0.001338908 0.002207455 5 6 -0.003788065 -0.000529779 -0.001948953 6 6 0.002154168 0.000165157 0.000900434 7 6 0.001346391 0.000084032 -0.001052592 8 7 0.006538513 -0.002964408 0.005269845 9 6 0.000383193 -0.000113565 0.001230551 10 7 0.001195593 -0.000039317 0.004565801 11 6 -0.003506346 0.000022666 0.001272678 12 6 0.000050953 0.000091509 -0.002250557 13 7 -0.006684857 -0.000017563 -0.007383797 14 7 -0.010883240 -0.000118065 -0.001544350 15 6 -0.001535045 0.000006547 0.000891153 16 6 -0.000409729 0.000007456 -0.003158013 17 7 0.003658793 0.000005526 -0.001805738 18 6 0.002298645 -0.000058370 0.001290043 19 6 0.002521499 -0.000048305 0.002129391 20 6 -0.000544742 0.000024693 -0.003198582 21 6 -0.000198980 -0.000007383 -0.002408281 22 6 -0.002152339 -0.000001212 0.001114946 23 6 -0.002849563 -0.000008974 0.001426338 24 6 0.003187664 0.000006113 0.000927101 25 6 0.002245685 0.000029157 0.001297953 26 6 0.000572040 0.000093932 0.004130639 27 6 -0.000524375 -0.000958845 0.004154586 28 6 0.003919658 0.001207829 -0.005901631 29 6 0.001547539 0.001342378 -0.005834899 30 6 -0.000571762 0.000257139 -0.001568752 31 6 -0.001957423 -0.000547090 0.001860060 32 6 0.000462222 -0.000494488 0.003942593 33 8 -0.015103150 -0.000006570 -0.010239560 34 1 -0.002433059 -0.000057019 -0.001890466 35 1 0.000079084 -0.000105820 0.002897754 36 1 0.001670393 -0.000413318 -0.001816255 37 1 0.007484844 -0.000095158 0.005575538 38 1 0.009057981 0.000076356 0.003638590 39 1 -0.001826508 0.000025673 -0.002555892 40 1 -0.003050359 0.000048027 -0.000343454 41 1 -0.001525271 0.000014240 0.002755745 42 1 0.000945422 -0.000016847 0.002311934 43 1 0.002492804 0.000002298 -0.000575180 44 1 0.001606056 -0.000002534 -0.002703327 45 1 -0.001859715 -0.000010376 -0.002387684 46 1 -0.003029710 -0.000010889 0.000018638 47 1 -0.000953698 0.000408119 -0.000501407 48 1 -0.000415027 -0.000614083 0.002743288 49 1 0.003210926 0.000103807 0.001254221 50 1 0.002813281 0.000456673 -0.000957914 51 1 0.000311395 0.000607548 -0.002991972 52 1 0.003501454 0.000584119 0.004577354 ------------------------------------------------------------------- Cartesian Forces: Max 0.015103150 RMS 0.002936505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019653420 RMS 0.002699189 Search for a local minimum. Step number 3 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-04 DEPred=-4.10D-03 R= 1.02D-01 Trust test= 1.02D-01 RLast= 1.97D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01087 0.01155 0.01161 0.01173 0.01734 Eigenvalues --- 0.01764 0.01787 0.01787 0.01794 0.01878 Eigenvalues --- 0.01897 0.01913 0.01918 0.01934 0.01940 Eigenvalues --- 0.01978 0.01988 0.01989 0.02007 0.02008 Eigenvalues --- 0.02021 0.02025 0.02030 0.02035 0.02036 Eigenvalues --- 0.02037 0.02052 0.02059 0.02060 0.02065 Eigenvalues --- 0.02073 0.02073 0.02077 0.02089 0.02105 Eigenvalues --- 0.02113 0.02115 0.02118 0.02156 0.02157 Eigenvalues --- 0.02159 0.02160 0.02176 0.02217 0.02219 Eigenvalues --- 0.02224 0.02283 0.02285 0.03145 0.14818 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16189 0.21351 0.22000 Eigenvalues --- 0.22000 0.22359 0.22588 0.22589 0.22760 Eigenvalues --- 0.23252 0.23471 0.23483 0.23777 0.23809 Eigenvalues --- 0.24081 0.24553 0.24612 0.24719 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27082 0.31617 0.33379 0.33392 Eigenvalues --- 0.33407 0.33414 0.33425 0.33442 0.33470 Eigenvalues --- 0.33495 0.33538 0.33587 0.33599 0.33630 Eigenvalues --- 0.33648 0.33934 0.34057 0.34473 0.35704 Eigenvalues --- 0.35867 0.36273 0.38236 0.38301 0.39144 Eigenvalues --- 0.40517 0.40637 0.40657 0.40802 0.41363 Eigenvalues --- 0.41419 0.41490 0.42089 0.42102 0.42907 Eigenvalues --- 0.43091 0.44344 0.44701 0.44797 0.44949 Eigenvalues --- 0.45164 0.45319 0.45470 0.46014 0.46256 Eigenvalues --- 0.46679 0.47443 0.47453 0.48112 0.48300 Eigenvalues --- 0.48738 0.49577 0.50004 0.50529 0.51186 Eigenvalues --- 0.52999 0.57661 0.57940 0.68392 0.78233 RFO step: Lambda=-1.27602969D-03 EMin= 1.08651276D-02 Quartic linear search produced a step of -0.49683. Iteration 1 RMS(Cart)= 0.11402355 RMS(Int)= 0.00557132 Iteration 2 RMS(Cart)= 0.02896235 RMS(Int)= 0.00029647 Iteration 3 RMS(Cart)= 0.00065744 RMS(Int)= 0.00002003 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64233 0.00188 0.00045 0.00248 0.00293 2.64525 R2 2.64749 0.00123 -0.00197 0.00270 0.00073 2.64822 R3 2.03732 0.00305 0.00592 0.00257 0.00849 2.04581 R4 2.64775 -0.00011 0.00009 0.00011 0.00021 2.64796 R5 2.77013 0.00165 -0.00090 0.00381 0.00291 2.77303 R6 2.64163 0.00295 -0.00061 0.00515 0.00455 2.64617 R7 2.04252 0.00290 0.00484 0.00309 0.00792 2.05044 R8 2.64698 0.00231 -0.00119 0.00353 0.00235 2.64932 R9 2.65668 0.00273 0.00724 0.00277 0.01001 2.66669 R10 2.65418 -0.00242 0.00168 -0.00444 -0.00276 2.65142 R11 2.04363 0.00237 0.00297 0.00305 0.00602 2.04965 R12 2.77203 0.00163 0.00011 0.00243 0.00253 2.77456 R13 2.49145 -0.00025 0.00245 -0.00100 0.00146 2.49291 R14 2.61787 -0.00127 -0.00337 -0.00021 -0.00357 2.61430 R15 2.44185 -0.00065 -0.00586 0.00553 -0.00033 2.44152 R16 2.62085 -0.00202 -0.00296 -0.00148 -0.00444 2.61640 R17 2.49043 0.00016 0.00245 -0.00074 0.00171 2.49214 R18 2.61026 0.00061 -0.00353 0.00264 -0.00089 2.60937 R19 2.68088 -0.00154 -0.00572 0.00011 -0.00561 2.67527 R20 2.65015 0.00031 0.00491 -0.00162 0.00329 2.65344 R21 2.60763 0.00237 -0.00165 0.00452 0.00286 2.61050 R22 2.63681 0.00078 0.00640 -0.00203 0.00437 2.64118 R23 1.88409 0.00930 0.01048 0.00835 0.01882 1.90292 R24 2.61004 0.00169 -0.00272 0.00388 0.00117 2.61121 R25 1.88295 0.00971 0.00999 0.00934 0.01933 1.90228 R26 2.67981 -0.00146 -0.00592 0.00050 -0.00542 2.67439 R27 2.63712 0.00066 0.00602 -0.00196 0.00406 2.64118 R28 2.60895 0.00094 -0.00236 0.00250 0.00013 2.60908 R29 2.65001 0.00016 0.00516 -0.00202 0.00314 2.65315 R30 2.62304 0.00122 -0.00352 0.00313 -0.00038 2.62265 R31 2.04191 0.00311 0.00454 0.00351 0.00805 2.04995 R32 2.66832 -0.00083 0.00463 -0.00321 0.00142 2.66974 R33 2.04350 0.00305 0.00493 0.00326 0.00819 2.05169 R34 2.62700 0.00181 -0.00487 0.00475 -0.00012 2.62688 R35 2.04336 0.00314 0.00484 0.00343 0.00827 2.05163 R36 2.04493 0.00248 0.00445 0.00234 0.00679 2.05172 R37 2.62789 0.00139 -0.00483 0.00412 -0.00071 2.62718 R38 2.04500 0.00253 0.00440 0.00248 0.00688 2.05187 R39 2.66788 -0.00075 0.00460 -0.00306 0.00154 2.66942 R40 2.04336 0.00313 0.00483 0.00340 0.00823 2.05159 R41 2.62278 0.00149 -0.00344 0.00346 0.00003 2.62281 R42 2.04353 0.00302 0.00492 0.00318 0.00810 2.05163 R43 2.04208 0.00302 0.00452 0.00334 0.00786 2.04994 R44 2.74640 -0.00746 -0.00619 0.00145 -0.00474 2.74166 R45 2.07300 0.00041 0.00180 -0.00116 0.00065 2.07365 R46 2.70909 -0.01528 -0.02031 0.00142 -0.01889 2.69020 R47 2.66343 0.00068 -0.00339 0.00376 0.00036 2.66378 R48 2.64776 0.00133 -0.00354 0.00464 0.00111 2.64886 R49 2.52768 0.00674 0.01211 -0.00309 0.00901 2.53669 R50 2.62226 0.00245 0.00372 -0.00017 0.00356 2.62582 R51 2.04153 0.00282 0.00584 0.00223 0.00807 2.04960 R52 2.65254 0.00009 0.00030 -0.00144 -0.00113 2.65142 R53 2.04377 0.00339 0.00418 0.00419 0.00837 2.05215 R54 2.61710 0.00134 0.00316 -0.00049 0.00266 2.61976 R55 2.04183 0.00297 0.00515 0.00298 0.00814 2.04996 R56 2.04651 0.00306 0.00430 0.00360 0.00789 2.05440 R57 1.88409 -0.00563 -0.01309 0.00442 -0.00867 1.87543 A1 2.10147 0.00046 0.00157 0.00028 0.00184 2.10331 A2 2.08903 0.00024 0.00030 0.00118 0.00148 2.09051 A3 2.09267 -0.00069 -0.00187 -0.00147 -0.00333 2.08934 A4 2.08047 -0.00042 0.00009 -0.00131 -0.00123 2.07925 A5 2.06903 0.00126 0.00205 0.00264 0.00469 2.07372 A6 2.13368 -0.00084 -0.00214 -0.00133 -0.00347 2.13021 A7 2.11408 0.00010 0.00092 0.00075 0.00168 2.11575 A8 2.13049 -0.00014 -0.00593 -0.00008 -0.00602 2.12447 A9 2.03860 0.00003 0.00501 -0.00064 0.00436 2.04296 A10 2.08094 -0.00113 -0.00357 -0.00150 -0.00510 2.07584 A11 2.01118 0.00286 0.00266 0.00608 0.00870 2.01988 A12 2.19104 -0.00173 0.00087 -0.00468 -0.00385 2.18719 A13 2.09881 0.00112 0.00530 0.00046 0.00575 2.10455 A14 2.08038 0.00019 0.00324 0.00171 0.00496 2.08534 A15 2.10380 -0.00131 -0.00850 -0.00212 -0.01062 2.09318 A16 2.09056 -0.00014 -0.00433 0.00127 -0.00307 2.08749 A17 2.05195 0.00351 0.00844 0.00590 0.01435 2.06629 A18 2.14068 -0.00338 -0.00411 -0.00718 -0.01129 2.12939 A19 2.16618 0.00246 -0.00367 0.00853 0.00485 2.17104 A20 2.15050 0.00004 0.00516 -0.00149 0.00366 2.15416 A21 1.96650 -0.00250 -0.00149 -0.00703 -0.00852 1.95798 A22 2.15073 0.00043 -0.00407 0.00504 0.00097 2.15170 A23 2.16281 -0.00234 0.00197 -0.00642 -0.00445 2.15836 A24 2.15656 0.00450 0.00038 0.01171 0.01208 2.16864 A25 1.96382 -0.00217 -0.00235 -0.00530 -0.00764 1.95617 A26 1.83211 0.00349 -0.00037 0.00991 0.00955 1.84166 A27 1.93390 -0.00260 0.00084 -0.00768 -0.00685 1.92705 A28 2.26420 0.00127 -0.00139 0.00460 0.00322 2.26742 A29 2.08508 0.00133 0.00055 0.00308 0.00363 2.08871 A30 1.82043 0.00091 0.00094 0.00228 0.00322 1.82365 A31 2.14468 -0.00118 -0.00092 -0.00309 -0.00402 2.14066 A32 2.31808 0.00027 -0.00002 0.00081 0.00080 2.31887 A33 1.87183 0.00070 0.00008 0.00252 0.00261 1.87444 A34 2.21464 -0.00104 -0.00009 -0.00404 -0.00413 2.21052 A35 2.19671 0.00034 0.00000 0.00151 0.00152 2.19823 A36 1.87111 0.00117 0.00091 0.00271 0.00361 1.87472 A37 2.22020 -0.00158 0.00072 -0.00571 -0.00499 2.21521 A38 2.19187 0.00041 -0.00163 0.00301 0.00138 2.19325 A39 1.82166 0.00048 0.00111 0.00094 0.00205 1.82371 A40 2.31832 0.00026 -0.00197 0.00161 -0.00036 2.31796 A41 2.14321 -0.00073 0.00086 -0.00255 -0.00169 2.14152 A42 1.93212 -0.00209 0.00034 -0.00574 -0.00540 1.92672 A43 2.08655 0.00096 -0.00100 0.00263 0.00163 2.08818 A44 2.26451 0.00113 0.00066 0.00311 0.00377 2.26828 A45 1.83607 0.00261 -0.00001 0.00739 0.00738 1.84345 A46 2.06022 -0.00018 -0.00040 -0.00035 -0.00075 2.05947 A47 2.09337 0.00053 0.00178 0.00131 0.00309 2.09646 A48 2.12960 -0.00035 -0.00138 -0.00096 -0.00234 2.12726 A49 2.12091 -0.00042 0.00065 -0.00138 -0.00073 2.12018 A50 2.08955 -0.00011 -0.00170 0.00007 -0.00163 2.08791 A51 2.07272 0.00053 0.00105 0.00132 0.00237 2.07509 A52 2.12264 -0.00018 -0.00106 0.00023 -0.00083 2.12181 A53 2.07772 0.00030 0.00075 0.00037 0.00112 2.07885 A54 2.08282 -0.00012 0.00031 -0.00060 -0.00029 2.08253 A55 2.03284 0.00063 0.00118 0.00152 0.00270 2.03554 A56 2.12812 -0.00005 -0.00273 0.00051 -0.00222 2.12589 A57 2.12223 -0.00058 0.00155 -0.00203 -0.00048 2.12175 A58 2.03346 0.00049 0.00055 0.00125 0.00180 2.03525 A59 2.12762 0.00013 -0.00304 0.00129 -0.00175 2.12587 A60 2.12211 -0.00062 0.00249 -0.00254 -0.00005 2.12206 A61 2.12255 -0.00021 -0.00149 0.00023 -0.00126 2.12129 A62 2.08380 -0.00025 0.00004 -0.00101 -0.00097 2.08283 A63 2.07683 0.00046 0.00145 0.00077 0.00223 2.07906 A64 2.12064 -0.00034 0.00115 -0.00120 -0.00005 2.12059 A65 2.07348 0.00041 0.00041 0.00106 0.00147 2.07495 A66 2.08907 -0.00007 -0.00156 0.00014 -0.00142 2.08765 A67 2.05997 -0.00017 -0.00007 -0.00036 -0.00043 2.05954 A68 2.09471 0.00034 0.00165 0.00064 0.00229 2.09700 A69 2.12851 -0.00017 -0.00158 -0.00028 -0.00186 2.12664 A70 2.14912 -0.01138 -0.02133 0.00888 -0.01245 2.13668 A71 2.13695 0.00465 0.00852 -0.01057 -0.00205 2.13490 A72 1.99704 0.00673 0.01277 0.00175 0.01452 2.01156 A73 2.15716 -0.01965 -0.03191 -0.00107 -0.03297 2.12419 A74 2.06142 0.01495 0.01973 0.00409 0.02383 2.08524 A75 2.06461 0.00471 0.01218 -0.00301 0.00914 2.07375 A76 2.09015 -0.00003 -0.00249 -0.00211 -0.00461 2.08553 A77 2.14910 -0.01303 -0.01850 -0.00368 -0.02218 2.12692 A78 2.04394 0.01306 0.02098 0.00581 0.02678 2.07072 A79 2.09426 -0.00011 0.00119 0.00316 0.00437 2.09863 A80 2.06537 -0.00027 0.00558 -0.00371 0.00186 2.06724 A81 2.12355 0.00038 -0.00677 0.00055 -0.00623 2.11732 A82 2.11598 -0.00136 -0.00361 -0.00103 -0.00462 2.11136 A83 2.07532 0.00135 0.00282 0.00282 0.00563 2.08094 A84 2.09189 0.00001 0.00079 -0.00178 -0.00100 2.09088 A85 2.07890 -0.00103 0.00141 -0.00102 0.00039 2.07929 A86 2.10463 0.00004 0.00009 -0.00172 -0.00163 2.10300 A87 2.09965 0.00099 -0.00150 0.00275 0.00124 2.10089 A88 2.12246 -0.00217 -0.00868 0.00404 -0.00467 2.11779 A89 2.06396 0.00137 0.01170 -0.00278 0.00892 2.07287 A90 2.09676 0.00080 -0.00301 -0.00125 -0.00426 2.09250 A91 1.85937 0.00173 0.01057 -0.00398 0.00659 1.86597 D1 0.00137 0.00004 0.00152 0.00365 0.00517 0.00654 D2 -3.13845 0.00008 0.00204 0.00560 0.00765 -3.13080 D3 3.13773 -0.00009 0.00171 0.00112 0.00281 3.14054 D4 -0.00209 -0.00006 0.00222 0.00307 0.00529 0.00320 D5 -0.00397 -0.00009 0.00148 0.00090 0.00237 -0.00161 D6 3.13468 -0.00016 0.00106 -0.00185 -0.00081 3.13386 D7 -3.14032 0.00004 0.00129 0.00342 0.00471 -3.13561 D8 -0.00167 -0.00003 0.00087 0.00068 0.00153 -0.00014 D9 0.00594 0.00013 -0.00222 -0.00127 -0.00347 0.00247 D10 3.14064 0.00005 0.00151 0.00376 0.00531 -3.13724 D11 -3.13749 0.00009 -0.00275 -0.00329 -0.00603 3.13967 D12 -0.00279 0.00002 0.00099 0.00174 0.00275 -0.00004 D13 0.00294 -0.00001 0.00081 0.00175 0.00255 0.00549 D14 -3.13778 -0.00003 -0.00087 -0.00238 -0.00327 -3.14105 D15 -3.13683 0.00003 0.00133 0.00376 0.00511 -3.13172 D16 0.00563 0.00001 -0.00034 -0.00037 -0.00071 0.00492 D17 -0.01049 -0.00024 -0.00008 -0.00563 -0.00570 -0.01618 D18 3.13861 -0.00001 0.00368 0.00678 0.01051 -3.13406 D19 3.13765 -0.00017 -0.00363 -0.01041 -0.01404 3.12361 D20 0.00356 0.00006 0.00013 0.00200 0.00217 0.00573 D21 0.00777 0.00019 0.00317 0.01019 0.01336 0.02113 D22 -3.11262 0.00031 0.00060 0.00771 0.00827 -3.10434 D23 3.14102 -0.00004 -0.00100 -0.00354 -0.00448 3.13654 D24 0.02063 0.00008 -0.00357 -0.00603 -0.00956 0.01107 D25 -2.94943 0.00132 -0.03971 -0.08986 -0.12958 -3.07901 D26 0.20022 0.00156 -0.03564 -0.07658 -0.11220 0.08802 D27 -0.00065 -0.00003 -0.00388 -0.00790 -0.01179 -0.01244 D28 -3.13914 0.00003 -0.00347 -0.00504 -0.00853 3.13551 D29 3.11946 -0.00014 -0.00117 -0.00534 -0.00649 3.11297 D30 -0.01904 -0.00007 -0.00075 -0.00248 -0.00324 -0.02228 D31 3.12559 0.00006 0.00092 0.00643 0.00734 3.13293 D32 -0.01522 0.00006 0.00255 0.00957 0.01212 -0.00310 D33 -0.01904 -0.00001 0.00049 0.00362 0.00410 -0.01494 D34 3.12334 -0.00001 0.00211 0.00676 0.00888 3.13222 D35 -3.14155 0.00000 -0.00127 -0.00250 -0.00377 3.13787 D36 -0.00075 0.00002 0.00024 0.00125 0.00149 0.00074 D37 -3.14121 -0.00002 0.00109 0.00183 0.00290 -3.13831 D38 0.00015 0.00000 0.00084 0.00191 0.00274 0.00289 D39 0.00116 -0.00004 -0.00042 -0.00188 -0.00229 -0.00113 D40 -3.14066 -0.00001 -0.00067 -0.00180 -0.00245 3.14007 D41 -3.11766 0.00052 -0.00424 0.00581 0.00156 -3.11610 D42 0.03814 0.00032 -0.00108 0.00029 -0.00079 0.03736 D43 -3.14094 0.00000 0.00100 0.00191 0.00289 -3.13806 D44 -0.00260 -0.00001 0.00164 0.00304 0.00466 0.00206 D45 -0.00006 0.00000 -0.00046 -0.00091 -0.00137 -0.00143 D46 3.13828 0.00000 0.00018 0.00022 0.00040 3.13869 D47 3.14095 -0.00001 -0.00107 -0.00212 -0.00321 3.13774 D48 0.00006 -0.00001 0.00038 0.00070 0.00109 0.00115 D49 0.00006 0.00000 0.00002 -0.00016 -0.00015 -0.00008 D50 -3.14146 0.00000 0.00043 0.00056 0.00099 -3.14047 D51 0.00062 -0.00002 -0.00026 -0.00093 -0.00119 -0.00058 D52 -3.14158 -0.00001 -0.00017 -0.00039 -0.00056 3.14105 D53 -3.14104 -0.00002 -0.00063 -0.00157 -0.00219 3.13995 D54 -0.00005 0.00000 -0.00054 -0.00103 -0.00156 -0.00161 D55 3.14127 0.00001 0.00000 0.00019 0.00018 3.14145 D56 0.00005 0.00000 -0.00029 -0.00053 -0.00082 -0.00077 D57 -0.00025 0.00001 0.00044 0.00097 0.00141 0.00116 D58 -3.14147 0.00000 0.00015 0.00025 0.00040 -3.14107 D59 -0.00102 0.00003 0.00039 0.00160 0.00200 0.00098 D60 3.14080 0.00001 0.00064 0.00152 0.00216 -3.14022 D61 3.14126 0.00001 0.00029 0.00098 0.00128 -3.14064 D62 -0.00010 -0.00001 0.00054 0.00090 0.00144 0.00134 D63 0.00039 -0.00001 0.00019 0.00020 0.00039 0.00078 D64 -3.14140 -0.00001 0.00028 0.00040 0.00068 -3.14072 D65 3.14119 0.00001 0.00031 0.00092 0.00123 -3.14077 D66 -0.00060 0.00001 0.00040 0.00112 0.00152 0.00092 D67 0.00003 0.00000 0.00033 0.00069 0.00102 0.00104 D68 3.14123 0.00000 0.00003 0.00018 0.00022 3.14144 D69 -3.13838 0.00001 -0.00031 -0.00040 -0.00071 -3.13910 D70 0.00281 0.00001 -0.00060 -0.00090 -0.00151 0.00130 D71 0.00001 -0.00001 -0.00011 -0.00030 -0.00040 -0.00039 D72 -3.14152 0.00000 -0.00031 -0.00061 -0.00091 3.14076 D73 -3.14124 -0.00001 0.00015 0.00014 0.00030 -3.14094 D74 0.00042 0.00000 -0.00005 -0.00016 -0.00022 0.00020 D75 -3.14125 0.00000 0.00018 0.00026 0.00043 -3.14082 D76 0.00038 0.00000 0.00010 0.00023 0.00033 0.00070 D77 -0.00011 0.00000 -0.00016 -0.00033 -0.00049 -0.00060 D78 3.14151 0.00000 -0.00024 -0.00035 -0.00059 3.14093 D79 -0.00004 0.00001 -0.00017 -0.00024 -0.00041 -0.00045 D80 3.14147 0.00000 0.00006 0.00011 0.00017 -3.14154 D81 -0.00045 0.00001 0.00022 0.00053 0.00075 0.00030 D82 3.14142 0.00000 0.00017 0.00024 0.00041 -3.14135 D83 3.14122 0.00001 -0.00003 0.00015 0.00012 3.14135 D84 -0.00009 0.00000 -0.00007 -0.00014 -0.00021 -0.00031 D85 0.00020 -0.00001 -0.00002 -0.00016 -0.00019 0.00001 D86 -3.14110 -0.00001 -0.00052 -0.00114 -0.00165 3.14043 D87 3.14141 0.00001 0.00027 0.00057 0.00084 -3.14093 D88 0.00011 0.00000 -0.00023 -0.00040 -0.00062 -0.00052 D89 0.00016 0.00000 -0.00033 -0.00068 -0.00100 -0.00084 D90 -3.14157 0.00000 -0.00029 -0.00044 -0.00073 3.14088 D91 3.14147 0.00000 0.00016 0.00029 0.00045 -3.14127 D92 -0.00027 0.00001 0.00020 0.00052 0.00072 0.00045 D93 -0.00045 0.00001 0.00024 0.00064 0.00088 0.00043 D94 3.14134 0.00001 0.00014 0.00044 0.00059 -3.14126 D95 3.14129 0.00000 0.00020 0.00040 0.00060 -3.14129 D96 -0.00010 0.00000 0.00010 0.00021 0.00031 0.00021 D97 -0.00016 0.00001 0.00020 0.00045 0.00066 0.00050 D98 3.14155 0.00001 0.00006 0.00015 0.00021 -3.14143 D99 3.14141 0.00000 0.00028 0.00047 0.00076 -3.14102 D100 -0.00007 0.00000 0.00013 0.00018 0.00031 0.00024 D101 0.00012 0.00000 -0.00004 -0.00009 -0.00013 -0.00001 D102 -3.14150 0.00000 0.00030 0.00053 0.00083 -3.14067 D103 -3.14159 0.00000 0.00011 0.00021 0.00032 -3.14127 D104 -0.00002 0.00000 0.00044 0.00083 0.00128 0.00125 D105 0.00019 0.00000 -0.00018 -0.00041 -0.00059 -0.00039 D106 3.14151 0.00000 -0.00013 -0.00012 -0.00025 3.14126 D107 -3.14137 -0.00001 -0.00051 -0.00104 -0.00155 3.14026 D108 -0.00006 0.00000 -0.00047 -0.00074 -0.00121 -0.00127 D109 0.01233 -0.00033 -0.01238 -0.06332 -0.07571 -0.06339 D110 -3.12675 -0.00049 -0.01280 -0.06869 -0.08148 3.07495 D111 3.14075 -0.00015 -0.01532 -0.05830 -0.07363 3.06712 D112 0.00167 -0.00031 -0.01573 -0.06367 -0.07939 -0.07772 D113 -3.13440 -0.00040 -0.00116 -0.01247 -0.01359 3.13520 D114 0.01050 -0.00072 -0.00178 -0.02123 -0.02286 -0.01237 D115 0.00468 -0.00023 -0.00073 -0.00708 -0.00784 -0.00316 D116 -3.13361 -0.00054 -0.00136 -0.01584 -0.01711 3.13246 D117 3.13659 0.00028 0.00191 0.01195 0.01399 -3.13261 D118 -0.00223 0.00014 0.00002 0.00487 0.00497 0.00274 D119 -0.00263 0.00016 0.00156 0.00687 0.00845 0.00582 D120 -3.14145 0.00002 -0.00033 -0.00022 -0.00057 3.14117 D121 -0.00340 0.00015 -0.00069 0.00237 0.00167 -0.00173 D122 3.14049 0.00002 0.00029 0.00058 0.00082 3.14132 D123 3.13508 0.00040 -0.00015 0.01059 0.01056 -3.13754 D124 -0.00421 0.00026 0.00083 0.00880 0.00971 0.00550 D125 0.01346 -0.00077 0.00021 -0.01716 -0.01693 -0.00347 D126 -3.12491 -0.00105 -0.00037 -0.02568 -0.02607 3.13220 D127 -0.00002 0.00002 0.00136 0.00282 0.00419 0.00417 D128 -3.14035 -0.00006 0.00128 0.00069 0.00197 -3.13837 D129 3.13919 0.00015 0.00039 0.00466 0.00508 -3.13892 D130 -0.00114 0.00007 0.00031 0.00254 0.00286 0.00172 D131 0.00211 -0.00009 -0.00055 -0.00313 -0.00369 -0.00158 D132 -3.14108 -0.00003 -0.00014 -0.00073 -0.00086 3.14124 D133 -3.14076 -0.00001 -0.00047 -0.00098 -0.00145 3.14097 D134 -0.00077 0.00005 -0.00006 0.00142 0.00138 0.00061 D135 -0.00072 -0.00001 -0.00093 -0.00186 -0.00276 -0.00348 D136 3.13805 0.00013 0.00098 0.00536 0.00637 -3.13876 D137 -3.14071 -0.00008 -0.00134 -0.00425 -0.00559 3.13688 D138 -0.00195 0.00006 0.00057 0.00296 0.00355 0.00160 Item Value Threshold Converged? Maximum Force 0.019653 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 0.922580 0.001800 NO RMS Displacement 0.139734 0.001200 NO Predicted change in Energy=-1.198826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456201 0.423561 0.017605 2 6 0 -1.205023 -0.953527 0.017705 3 6 0 0.121500 -1.404984 0.017445 4 6 0 1.194482 -0.505246 0.020046 5 6 0 0.926028 0.870669 0.003099 6 6 0 -0.396159 1.340132 0.009352 7 6 0 -2.342953 -1.880041 0.012612 8 7 0 2.480712 -1.085639 0.009902 9 6 0 -0.712932 2.773755 -0.000369 10 7 0 -3.608061 -1.506346 0.001880 11 6 0 -4.339249 -2.677668 -0.004270 12 6 0 -3.475247 -3.799109 0.002983 13 7 0 -2.204873 -3.256560 0.012890 14 7 0 0.246655 3.771825 0.000946 15 6 0 -0.417161 4.983706 -0.005319 16 6 0 -1.789010 4.636027 -0.008809 17 7 0 -1.937452 3.263367 -0.005262 18 6 0 -5.729872 -2.871597 -0.017251 19 6 0 -6.205896 -4.175250 -0.021086 20 6 0 -5.327197 -5.281466 -0.012262 21 6 0 -3.947206 -5.114661 -0.000347 22 6 0 0.025826 6.309296 -0.006993 23 6 0 -0.955668 7.293882 -0.013076 24 6 0 -2.329979 6.967261 -0.016738 25 6 0 -2.761914 5.648255 -0.014439 26 6 0 3.570650 -0.395269 0.078306 27 6 0 4.884395 -1.009359 0.035266 28 6 0 5.048543 -2.422759 -0.009090 29 6 0 6.339662 -2.966344 -0.057447 30 6 0 7.450599 -2.131743 -0.064116 31 6 0 7.306099 -0.736901 -0.017895 32 6 0 6.032554 -0.191595 0.033154 33 8 0 3.998344 -3.258767 0.000731 34 1 0 -2.477076 0.783880 0.016813 35 1 0 0.364257 -2.462520 0.013493 36 1 0 1.750217 1.574960 -0.030203 37 1 0 -1.341066 -3.774065 0.018813 38 1 0 1.245884 3.649999 0.006772 39 1 0 -6.398555 -2.017436 -0.023366 40 1 0 -7.276464 -4.355726 -0.029969 41 1 0 -5.741405 -6.285017 -0.014988 42 1 0 -3.271963 -5.964839 0.006123 43 1 0 1.082393 6.559552 -0.003649 44 1 0 -0.660927 8.338760 -0.014754 45 1 0 -3.060007 7.770829 -0.022342 46 1 0 -3.815758 5.391043 -0.016920 47 1 0 3.567656 0.696944 0.184098 48 1 0 6.445005 -4.045312 -0.090535 49 1 0 8.443165 -2.570418 -0.104901 50 1 0 8.178816 -0.092608 -0.023148 51 1 0 5.906246 0.887667 0.066643 52 1 0 3.181946 -2.696242 0.045283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0936513 0.0823018 0.0438076 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2822.9832139172 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38039666 A.U. after 15 cycles Convg = 0.4127D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588819 0.000117289 -0.000039741 2 6 0.000687760 0.000060651 0.000157932 3 6 -0.000730463 0.000628091 0.000037001 4 6 0.000721145 -0.000803567 0.001595318 5 6 -0.001009861 0.000095592 -0.001796691 6 6 0.001639158 -0.000384582 0.001019533 7 6 -0.002069154 -0.000296280 -0.001484815 8 7 -0.001139201 0.000957907 0.000738642 9 6 -0.002154970 0.000269730 -0.000968339 10 7 0.001593051 0.000138344 0.000192290 11 6 -0.001778555 -0.000071109 -0.000363420 12 6 -0.000022488 -0.000035892 0.001224054 13 7 0.000401491 0.000145942 0.000689440 14 7 0.000652950 -0.000173280 -0.000010792 15 6 0.001267684 0.000081402 -0.000791985 16 6 -0.001080214 0.000001279 -0.001415389 17 7 0.000775401 -0.000107827 0.001133948 18 6 0.001733543 0.000105096 -0.000891150 19 6 0.000043740 0.000075046 0.001923883 20 6 -0.001664191 -0.000049164 -0.001115947 21 6 0.001827461 0.000013266 -0.000806599 22 6 0.000161324 -0.000009518 0.002064535 23 6 -0.001820680 0.000007337 -0.000697159 24 6 0.001578959 -0.000052707 -0.001081456 25 6 0.000058206 -0.000018139 0.001887559 26 6 0.002742596 0.000864293 0.000461570 27 6 -0.001146742 0.000288306 -0.001673651 28 6 -0.001974861 0.000088114 0.000685962 29 6 0.001741818 -0.000117908 0.000255766 30 6 -0.000928236 0.000022241 0.000142726 31 6 -0.000332251 -0.000022723 -0.000802457 32 6 0.001387628 0.000231015 0.001020061 33 8 0.001667509 0.000767458 -0.000030161 34 1 -0.000073312 0.000030935 -0.000088088 35 1 0.000385246 0.000125104 0.000000746 36 1 -0.000067921 0.000294546 0.000155236 37 1 0.000013315 0.000047266 0.000020783 38 1 -0.000107901 0.000062066 0.000200232 39 1 -0.000081501 -0.000008259 -0.000059847 40 1 -0.000035476 -0.000038335 -0.000091902 41 1 0.000107261 -0.000006229 0.000157969 42 1 -0.000300280 -0.000013442 0.000229848 43 1 0.000015097 -0.000014964 -0.000427764 44 1 0.000190345 -0.000007197 -0.000008100 45 1 -0.000096855 0.000051762 0.000014548 46 1 -0.000076027 -0.000018430 0.000016862 47 1 -0.000063498 -0.001273417 0.000179394 48 1 -0.000530451 0.000039593 -0.000004156 49 1 0.000167490 0.000026759 0.000038863 50 1 0.000066141 0.000013588 0.000130288 51 1 -0.000503693 0.000111680 -0.000263891 52 1 -0.001248713 -0.002238727 -0.001461488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742596 RMS 0.000859779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003205868 RMS 0.000613692 Search for a local minimum. Step number 4 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-03 DEPred=-1.20D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6791D-01 Trust test= 1.15D+00 RLast= 2.56D-01 DXMaxT set to 7.68D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01155 0.01161 0.01349 0.01744 Eigenvalues --- 0.01764 0.01783 0.01785 0.01795 0.01872 Eigenvalues --- 0.01902 0.01913 0.01918 0.01934 0.01939 Eigenvalues --- 0.01978 0.01988 0.01989 0.02007 0.02020 Eigenvalues --- 0.02025 0.02026 0.02031 0.02034 0.02036 Eigenvalues --- 0.02036 0.02051 0.02059 0.02065 0.02073 Eigenvalues --- 0.02073 0.02076 0.02088 0.02104 0.02110 Eigenvalues --- 0.02113 0.02115 0.02123 0.02156 0.02157 Eigenvalues --- 0.02160 0.02160 0.02176 0.02217 0.02218 Eigenvalues --- 0.02283 0.02285 0.03073 0.03357 0.15087 Eigenvalues --- 0.15971 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16109 0.21571 0.22000 Eigenvalues --- 0.22000 0.22374 0.22587 0.22587 0.22920 Eigenvalues --- 0.23222 0.23453 0.23483 0.23776 0.23811 Eigenvalues --- 0.23972 0.24498 0.24570 0.24649 0.24923 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27350 0.33097 0.33378 0.33391 Eigenvalues --- 0.33407 0.33415 0.33437 0.33443 0.33471 Eigenvalues --- 0.33518 0.33547 0.33594 0.33618 0.33644 Eigenvalues --- 0.33680 0.33858 0.34151 0.34251 0.35265 Eigenvalues --- 0.35712 0.36251 0.38247 0.38283 0.39006 Eigenvalues --- 0.40530 0.40631 0.40655 0.40838 0.41343 Eigenvalues --- 0.41420 0.41466 0.42102 0.42118 0.42472 Eigenvalues --- 0.42935 0.44387 0.44670 0.44757 0.44996 Eigenvalues --- 0.45167 0.45336 0.45401 0.45978 0.46072 Eigenvalues --- 0.46738 0.47417 0.47450 0.47558 0.48287 Eigenvalues --- 0.48739 0.49262 0.49703 0.50048 0.51585 Eigenvalues --- 0.52968 0.57763 0.58014 0.65308 0.75008 RFO step: Lambda=-1.23064614D-03 EMin= 7.81553850D-03 Quartic linear search produced a step of -0.17817. Iteration 1 RMS(Cart)= 0.10207067 RMS(Int)= 0.00428943 Iteration 2 RMS(Cart)= 0.01695436 RMS(Int)= 0.00009258 Iteration 3 RMS(Cart)= 0.00023556 RMS(Int)= 0.00001625 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64525 -0.00022 -0.00052 0.00130 0.00077 2.64603 R2 2.64822 0.00009 -0.00013 0.00182 0.00169 2.64991 R3 2.04581 0.00011 -0.00151 0.00204 0.00052 2.04633 R4 2.64796 -0.00008 -0.00004 -0.00006 -0.00010 2.64786 R5 2.77303 0.00002 -0.00052 0.00250 0.00198 2.77501 R6 2.64617 0.00022 -0.00081 0.00369 0.00289 2.64906 R7 2.05044 0.00002 -0.00141 0.00216 0.00075 2.05120 R8 2.64932 0.00106 -0.00042 0.00393 0.00351 2.65284 R9 2.66669 -0.00040 -0.00178 0.00102 -0.00077 2.66592 R10 2.65142 -0.00090 0.00049 -0.00421 -0.00372 2.64770 R11 2.04965 -0.00015 -0.00107 0.00178 0.00070 2.05036 R12 2.77456 0.00011 -0.00045 0.00189 0.00143 2.77600 R13 2.49291 -0.00139 -0.00026 -0.00230 -0.00256 2.49035 R14 2.61430 0.00065 0.00064 0.00060 0.00124 2.61553 R15 2.44152 0.00139 0.00006 0.00430 0.00435 2.44587 R16 2.61640 0.00041 0.00079 -0.00055 0.00024 2.61664 R17 2.49214 -0.00119 -0.00030 -0.00188 -0.00218 2.48996 R18 2.60937 0.00033 0.00016 0.00206 0.00222 2.61160 R19 2.67527 0.00074 0.00100 0.00122 0.00222 2.67749 R20 2.65344 -0.00115 -0.00059 -0.00281 -0.00340 2.65004 R21 2.61050 -0.00007 -0.00051 0.00286 0.00235 2.61285 R22 2.64118 -0.00077 -0.00078 -0.00237 -0.00315 2.63803 R23 1.90292 0.00002 -0.00335 0.00592 0.00256 1.90548 R24 2.61121 0.00004 -0.00021 0.00258 0.00238 2.61358 R25 1.90228 -0.00004 -0.00344 0.00644 0.00299 1.90528 R26 2.67439 0.00078 0.00097 0.00151 0.00248 2.67687 R27 2.64118 -0.00088 -0.00072 -0.00251 -0.00324 2.63794 R28 2.60908 0.00040 -0.00002 0.00213 0.00211 2.61119 R29 2.65315 -0.00108 -0.00056 -0.00295 -0.00351 2.64964 R30 2.62265 0.00103 0.00007 0.00340 0.00347 2.62612 R31 2.04995 0.00009 -0.00143 0.00260 0.00116 2.05112 R32 2.66974 -0.00106 -0.00025 -0.00374 -0.00399 2.66575 R33 2.05169 0.00004 -0.00146 0.00232 0.00086 2.05256 R34 2.62688 0.00105 0.00002 0.00446 0.00449 2.63137 R35 2.05163 0.00008 -0.00147 0.00252 0.00104 2.05267 R36 2.05172 0.00006 -0.00121 0.00174 0.00053 2.05226 R37 2.62718 0.00106 0.00013 0.00406 0.00419 2.63137 R38 2.05187 0.00004 -0.00123 0.00181 0.00059 2.05246 R39 2.66942 -0.00103 -0.00027 -0.00360 -0.00387 2.66555 R40 2.05159 0.00009 -0.00147 0.00252 0.00106 2.05265 R41 2.62281 0.00101 0.00000 0.00360 0.00360 2.62641 R42 2.05163 0.00004 -0.00144 0.00227 0.00083 2.05246 R43 2.04994 0.00008 -0.00140 0.00245 0.00105 2.05099 R44 2.74166 -0.00244 0.00084 -0.00525 -0.00440 2.73725 R45 2.07365 -0.00031 -0.00012 -0.00120 -0.00132 2.07233 R46 2.69020 -0.00089 0.00337 -0.00282 0.00055 2.69075 R47 2.66378 0.00002 -0.00006 0.00221 0.00215 2.66593 R48 2.64886 0.00050 -0.00020 0.00355 0.00336 2.65222 R49 2.53669 -0.00109 -0.00161 -0.00234 -0.00394 2.53275 R50 2.62582 -0.00025 -0.00063 -0.00006 -0.00070 2.62513 R51 2.04960 0.00003 -0.00144 0.00166 0.00022 2.04983 R52 2.65142 0.00063 0.00020 0.00025 0.00045 2.65187 R53 2.05215 0.00016 -0.00149 0.00318 0.00169 2.05384 R54 2.61976 -0.00047 -0.00047 -0.00078 -0.00126 2.61851 R55 2.04996 0.00000 -0.00145 0.00207 0.00062 2.05058 R56 2.05440 0.00024 -0.00141 0.00293 0.00153 2.05593 R57 1.87543 0.00182 0.00154 0.00417 0.00571 1.88114 A1 2.10331 -0.00015 -0.00033 -0.00040 -0.00073 2.10258 A2 2.09051 0.00012 -0.00026 0.00124 0.00098 2.09149 A3 2.08934 0.00003 0.00059 -0.00083 -0.00024 2.08910 A4 2.07925 0.00015 0.00022 -0.00048 -0.00026 2.07899 A5 2.07372 -0.00051 -0.00084 0.00039 -0.00045 2.07328 A6 2.13021 0.00036 0.00062 0.00009 0.00071 2.13092 A7 2.11575 0.00001 -0.00030 0.00059 0.00030 2.11605 A8 2.12447 0.00039 0.00107 0.00192 0.00299 2.12746 A9 2.04296 -0.00040 -0.00078 -0.00250 -0.00328 2.03968 A10 2.07584 -0.00028 0.00091 -0.00142 -0.00052 2.07532 A11 2.01988 -0.00042 -0.00155 0.00295 0.00138 2.02126 A12 2.18719 0.00070 0.00069 -0.00133 -0.00066 2.18653 A13 2.10455 -0.00013 -0.00102 -0.00004 -0.00106 2.10349 A14 2.08534 -0.00004 -0.00088 0.00049 -0.00039 2.08495 A15 2.09318 0.00017 0.00189 -0.00047 0.00142 2.09460 A16 2.08749 0.00040 0.00055 0.00183 0.00237 2.08986 A17 2.06629 -0.00064 -0.00256 0.00220 -0.00035 2.06594 A18 2.12939 0.00024 0.00201 -0.00403 -0.00201 2.12737 A19 2.17104 -0.00006 -0.00086 0.00567 0.00480 2.17584 A20 2.15416 -0.00046 -0.00065 -0.00218 -0.00284 2.15133 A21 1.95798 0.00052 0.00152 -0.00347 -0.00196 1.95602 A22 2.15170 0.00212 -0.00017 0.00866 0.00848 2.16018 A23 2.15836 -0.00066 0.00079 -0.00591 -0.00512 2.15324 A24 2.16864 0.00015 -0.00215 0.00837 0.00621 2.17485 A25 1.95617 0.00051 0.00136 -0.00244 -0.00108 1.95509 A26 1.84166 0.00002 -0.00170 0.00621 0.00452 1.84617 A27 1.92705 -0.00011 0.00122 -0.00513 -0.00391 1.92315 A28 2.26742 -0.00003 -0.00057 0.00280 0.00223 2.26965 A29 2.08871 0.00014 -0.00065 0.00233 0.00168 2.09039 A30 1.82365 -0.00017 -0.00057 0.00145 0.00087 1.82452 A31 2.14066 -0.00003 0.00072 -0.00222 -0.00151 2.13915 A32 2.31887 0.00019 -0.00014 0.00078 0.00064 2.31951 A33 1.87444 -0.00027 -0.00046 0.00094 0.00048 1.87492 A34 2.21052 0.00014 0.00073 -0.00232 -0.00158 2.20893 A35 2.19823 0.00013 -0.00027 0.00138 0.00111 2.19933 A36 1.87472 -0.00016 -0.00064 0.00136 0.00072 1.87544 A37 2.21521 -0.00013 0.00089 -0.00456 -0.00367 2.21154 A38 2.19325 0.00029 -0.00025 0.00319 0.00295 2.19620 A39 1.82371 -0.00024 -0.00036 0.00034 -0.00002 1.82369 A40 2.31796 0.00040 0.00006 0.00189 0.00195 2.31991 A41 2.14152 -0.00015 0.00030 -0.00223 -0.00193 2.13958 A42 1.92672 -0.00008 0.00096 -0.00376 -0.00279 1.92393 A43 2.08818 0.00027 -0.00029 0.00239 0.00209 2.09028 A44 2.26828 -0.00018 -0.00067 0.00137 0.00070 2.26898 A45 1.84345 -0.00003 -0.00131 0.00449 0.00317 1.84662 A46 2.05947 -0.00001 0.00013 -0.00027 -0.00014 2.05933 A47 2.09646 0.00005 -0.00055 0.00102 0.00046 2.09692 A48 2.12726 -0.00004 0.00042 -0.00074 -0.00033 2.12694 A49 2.12018 -0.00003 0.00013 -0.00099 -0.00086 2.11933 A50 2.08791 -0.00008 0.00029 -0.00028 0.00001 2.08793 A51 2.07509 0.00011 -0.00042 0.00127 0.00084 2.07593 A52 2.12181 0.00002 0.00015 0.00031 0.00046 2.12227 A53 2.07885 0.00017 -0.00020 0.00092 0.00072 2.07956 A54 2.08253 -0.00019 0.00005 -0.00123 -0.00118 2.08135 A55 2.03554 -0.00009 -0.00048 0.00084 0.00037 2.03591 A56 2.12589 0.00043 0.00040 0.00217 0.00256 2.12846 A57 2.12175 -0.00034 0.00009 -0.00301 -0.00293 2.11882 A58 2.03525 -0.00005 -0.00032 0.00077 0.00045 2.03571 A59 2.12587 0.00046 0.00031 0.00289 0.00320 2.12907 A60 2.12206 -0.00041 0.00001 -0.00366 -0.00365 2.11841 A61 2.12129 0.00011 0.00022 0.00059 0.00081 2.12210 A62 2.08283 -0.00023 0.00017 -0.00161 -0.00144 2.08139 A63 2.07906 0.00012 -0.00040 0.00102 0.00063 2.07969 A64 2.12059 -0.00013 0.00001 -0.00116 -0.00115 2.11943 A65 2.07495 0.00015 -0.00026 0.00123 0.00097 2.07592 A66 2.08765 -0.00003 0.00025 -0.00007 0.00019 2.08783 A67 2.05954 -0.00005 0.00008 -0.00035 -0.00027 2.05927 A68 2.09700 0.00001 -0.00041 0.00036 -0.00005 2.09696 A69 2.12664 0.00003 0.00033 -0.00001 0.00032 2.12696 A70 2.13668 -0.00257 0.00222 -0.00567 -0.00352 2.13315 A71 2.13490 0.00122 0.00037 -0.00126 -0.00096 2.13393 A72 2.01156 0.00134 -0.00259 0.00672 0.00406 2.01562 A73 2.12419 -0.00321 0.00587 -0.01343 -0.00757 2.11661 A74 2.08524 0.00261 -0.00425 0.01296 0.00870 2.09394 A75 2.07375 0.00060 -0.00163 0.00050 -0.00115 2.07260 A76 2.08553 -0.00003 0.00082 -0.00124 -0.00044 2.08509 A77 2.12692 -0.00146 0.00395 -0.00892 -0.00500 2.12192 A78 2.07072 0.00150 -0.00477 0.01022 0.00542 2.07614 A79 2.09863 -0.00044 -0.00078 0.00041 -0.00037 2.09826 A80 2.06724 -0.00032 -0.00033 -0.00432 -0.00466 2.06258 A81 2.11732 0.00076 0.00111 0.00390 0.00500 2.12232 A82 2.11136 0.00031 0.00082 0.00048 0.00130 2.11266 A83 2.08094 -0.00010 -0.00100 0.00152 0.00051 2.08146 A84 2.09088 -0.00022 0.00018 -0.00200 -0.00182 2.08906 A85 2.07929 -0.00014 -0.00007 -0.00117 -0.00125 2.07805 A86 2.10300 -0.00008 0.00029 -0.00157 -0.00128 2.10172 A87 2.10089 0.00022 -0.00022 0.00275 0.00253 2.10341 A88 2.11779 -0.00030 0.00083 0.00105 0.00187 2.11966 A89 2.07287 -0.00038 -0.00159 -0.00363 -0.00523 2.06765 A90 2.09250 0.00069 0.00076 0.00262 0.00337 2.09588 A91 1.86597 -0.00029 -0.00117 -0.00350 -0.00467 1.86130 D1 0.00654 -0.00010 -0.00092 -0.00207 -0.00299 0.00355 D2 -3.13080 -0.00016 -0.00136 -0.00312 -0.00449 -3.13529 D3 3.14054 -0.00001 -0.00050 -0.00132 -0.00182 3.13872 D4 0.00320 -0.00007 -0.00094 -0.00237 -0.00331 -0.00012 D5 -0.00161 -0.00002 -0.00042 -0.00167 -0.00209 -0.00369 D6 3.13386 0.00006 0.00014 -0.00014 0.00001 3.13388 D7 -3.13561 -0.00011 -0.00084 -0.00242 -0.00326 -3.13888 D8 -0.00014 -0.00003 -0.00027 -0.00090 -0.00117 -0.00131 D9 0.00247 0.00003 0.00062 0.00190 0.00251 0.00498 D10 -3.13724 -0.00007 -0.00095 -0.00125 -0.00220 -3.13944 D11 3.13967 0.00008 0.00107 0.00298 0.00405 -3.13947 D12 -0.00004 -0.00002 -0.00049 -0.00016 -0.00066 -0.00070 D13 0.00549 -0.00005 -0.00045 -0.00165 -0.00211 0.00339 D14 -3.14105 0.00008 0.00058 0.00150 0.00209 -3.13897 D15 -3.13172 -0.00010 -0.00091 -0.00273 -0.00365 -3.13537 D16 0.00492 0.00002 0.00013 0.00041 0.00054 0.00546 D17 -0.01618 0.00018 0.00101 0.00204 0.00305 -0.01313 D18 -3.13406 -0.00024 -0.00187 -0.00663 -0.00851 3.14061 D19 3.12361 0.00027 0.00250 0.00504 0.00754 3.13115 D20 0.00573 -0.00015 -0.00039 -0.00362 -0.00403 0.00171 D21 0.02113 -0.00031 -0.00238 -0.00584 -0.00822 0.01291 D22 -3.10434 -0.00030 -0.00147 -0.00471 -0.00618 -3.11052 D23 3.13654 0.00014 0.00080 0.00379 0.00457 3.14111 D24 0.01107 0.00014 0.00170 0.00492 0.00661 0.01767 D25 -3.07901 0.00114 0.02309 0.06391 0.08700 -2.99201 D26 0.08802 0.00071 0.01999 0.05461 0.07460 0.16261 D27 -0.01244 0.00023 0.00210 0.00567 0.00777 -0.00466 D28 3.13551 0.00014 0.00152 0.00406 0.00559 3.14110 D29 3.11297 0.00022 0.00116 0.00455 0.00570 3.11867 D30 -0.02228 0.00014 0.00058 0.00294 0.00352 -0.01876 D31 3.13293 -0.00004 -0.00131 0.00037 -0.00094 3.13199 D32 -0.00310 -0.00014 -0.00216 -0.00271 -0.00487 -0.00797 D33 -0.01494 0.00005 -0.00073 0.00195 0.00123 -0.01372 D34 3.13222 -0.00005 -0.00158 -0.00112 -0.00271 3.12951 D35 3.13787 0.00007 0.00067 0.00186 0.00253 3.14040 D36 0.00074 -0.00004 -0.00026 -0.00098 -0.00124 -0.00051 D37 -3.13831 -0.00005 -0.00052 -0.00148 -0.00199 -3.14029 D38 0.00289 -0.00005 -0.00049 -0.00145 -0.00193 0.00096 D39 -0.00113 0.00006 0.00041 0.00135 0.00175 0.00062 D40 3.14007 0.00005 0.00044 0.00138 0.00181 -3.14131 D41 -3.11610 -0.00064 -0.00028 -0.01081 -0.01107 -3.12717 D42 0.03736 0.00029 0.00014 0.01192 0.01204 0.04939 D43 -3.13806 -0.00006 -0.00051 -0.00161 -0.00211 -3.14016 D44 0.00206 -0.00008 -0.00083 -0.00235 -0.00316 -0.00110 D45 -0.00143 0.00003 0.00024 0.00117 0.00141 -0.00002 D46 3.13869 0.00001 -0.00007 0.00042 0.00035 3.13904 D47 3.13774 0.00006 0.00057 0.00174 0.00233 3.14007 D48 0.00115 -0.00002 -0.00019 -0.00100 -0.00120 -0.00005 D49 -0.00008 0.00000 0.00003 0.00026 0.00029 0.00020 D50 -3.14047 -0.00001 -0.00018 -0.00026 -0.00044 -3.14091 D51 -0.00058 0.00003 0.00021 0.00053 0.00074 0.00016 D52 3.14105 0.00001 0.00010 0.00025 0.00035 3.14140 D53 3.13995 0.00005 0.00039 0.00099 0.00138 3.14133 D54 -0.00161 0.00003 0.00028 0.00071 0.00099 -0.00062 D55 3.14145 -0.00001 -0.00003 -0.00007 -0.00010 3.14135 D56 -0.00077 0.00001 0.00015 0.00034 0.00049 -0.00028 D57 0.00116 -0.00003 -0.00025 -0.00062 -0.00087 0.00028 D58 -3.14107 -0.00001 -0.00007 -0.00021 -0.00029 -3.14135 D59 0.00098 -0.00005 -0.00036 -0.00107 -0.00143 -0.00045 D60 -3.14022 -0.00005 -0.00039 -0.00110 -0.00149 3.14148 D61 -3.14064 -0.00003 -0.00023 -0.00076 -0.00099 3.14155 D62 0.00134 -0.00003 -0.00026 -0.00079 -0.00104 0.00030 D63 0.00078 0.00000 -0.00007 -0.00022 -0.00029 0.00050 D64 -3.14072 -0.00001 -0.00012 -0.00030 -0.00042 -3.14114 D65 -3.14077 -0.00003 -0.00022 -0.00058 -0.00080 -3.14157 D66 0.00092 -0.00003 -0.00027 -0.00067 -0.00094 -0.00002 D67 0.00104 -0.00003 -0.00018 -0.00078 -0.00096 0.00008 D68 3.14144 -0.00001 -0.00004 -0.00016 -0.00020 3.14124 D69 -3.13910 0.00000 0.00013 -0.00004 0.00009 -3.13901 D70 0.00130 0.00002 0.00027 0.00057 0.00085 0.00215 D71 -0.00039 0.00001 0.00007 0.00021 0.00028 -0.00011 D72 3.14076 0.00002 0.00016 0.00052 0.00068 3.14144 D73 -3.14094 -0.00001 -0.00005 -0.00033 -0.00039 -3.14133 D74 0.00020 0.00000 0.00004 -0.00003 0.00001 0.00022 D75 -3.14082 -0.00001 -0.00008 -0.00040 -0.00047 -3.14129 D76 0.00070 -0.00001 -0.00006 -0.00031 -0.00036 0.00034 D77 -0.00060 0.00001 0.00009 0.00032 0.00040 -0.00019 D78 3.14093 0.00001 0.00010 0.00041 0.00051 3.14144 D79 -0.00045 0.00001 0.00007 0.00048 0.00055 0.00010 D80 -3.14154 0.00000 -0.00003 0.00013 0.00010 -3.14144 D81 0.00030 -0.00001 -0.00013 -0.00028 -0.00041 -0.00011 D82 -3.14135 -0.00001 -0.00007 -0.00020 -0.00027 3.14156 D83 3.14135 0.00000 -0.00002 0.00010 0.00008 3.14142 D84 -0.00031 0.00000 0.00004 0.00018 0.00022 -0.00009 D85 0.00001 0.00001 0.00003 0.00008 0.00012 0.00013 D86 3.14043 0.00003 0.00029 0.00065 0.00094 3.14138 D87 -3.14093 -0.00002 -0.00015 -0.00033 -0.00048 -3.14142 D88 -0.00052 0.00001 0.00011 0.00023 0.00034 -0.00017 D89 -0.00084 0.00002 0.00018 0.00042 0.00060 -0.00024 D90 3.14088 0.00001 0.00013 0.00028 0.00041 3.14129 D91 -3.14127 -0.00001 -0.00008 -0.00014 -0.00022 -3.14149 D92 0.00045 -0.00002 -0.00013 -0.00028 -0.00041 0.00004 D93 0.00043 -0.00002 -0.00016 -0.00034 -0.00050 -0.00007 D94 -3.14126 -0.00002 -0.00010 -0.00026 -0.00036 3.14157 D95 -3.14129 -0.00001 -0.00011 -0.00020 -0.00031 3.14159 D96 0.00021 -0.00001 -0.00006 -0.00012 -0.00017 0.00004 D97 0.00050 -0.00001 -0.00012 -0.00031 -0.00042 0.00007 D98 -3.14143 -0.00001 -0.00004 -0.00006 -0.00010 -3.14152 D99 -3.14102 -0.00002 -0.00013 -0.00040 -0.00053 -3.14156 D100 0.00024 -0.00001 -0.00006 -0.00015 -0.00020 0.00003 D101 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00002 D102 -3.14067 -0.00002 -0.00015 -0.00036 -0.00051 -3.14118 D103 -3.14127 -0.00001 -0.00006 -0.00024 -0.00029 -3.14157 D104 0.00125 -0.00002 -0.00023 -0.00061 -0.00083 0.00042 D105 -0.00039 0.00001 0.00010 0.00029 0.00039 0.00000 D106 3.14126 0.00001 0.00004 0.00021 0.00025 3.14151 D107 3.14026 0.00003 0.00028 0.00066 0.00094 3.14119 D108 -0.00127 0.00002 0.00022 0.00058 0.00079 -0.00048 D109 -0.06339 0.00200 0.01349 0.07446 0.08795 0.02457 D110 3.07495 0.00237 0.01452 0.08424 0.09877 -3.10946 D111 3.06712 0.00113 0.01312 0.05318 0.06628 3.13340 D112 -0.07772 0.00150 0.01415 0.06296 0.07710 -0.00063 D113 3.13520 0.00090 0.00242 0.02098 0.02335 -3.12464 D114 -0.01237 0.00153 0.00407 0.03394 0.03790 0.02553 D115 -0.00316 0.00053 0.00140 0.01124 0.01264 0.00948 D116 3.13246 0.00115 0.00305 0.02420 0.02719 -3.12354 D117 -3.13261 -0.00074 -0.00249 -0.01730 -0.01987 3.13070 D118 0.00274 -0.00037 -0.00089 -0.00960 -0.01056 -0.00783 D119 0.00582 -0.00038 -0.00151 -0.00783 -0.00934 -0.00352 D120 3.14117 -0.00002 0.00010 -0.00013 -0.00003 3.14114 D121 -0.00173 -0.00031 -0.00030 -0.00676 -0.00706 -0.00879 D122 3.14132 -0.00003 -0.00015 -0.00063 -0.00078 3.14054 D123 -3.13754 -0.00090 -0.00188 -0.01923 -0.02120 3.12445 D124 0.00550 -0.00062 -0.00173 -0.01311 -0.01491 -0.00941 D125 -0.00347 0.00177 0.00302 0.03630 0.03931 0.03584 D126 3.13220 0.00239 0.00465 0.04911 0.05377 -3.09721 D127 0.00417 -0.00008 -0.00075 -0.00141 -0.00216 0.00201 D128 -3.13837 0.00009 -0.00035 0.00200 0.00166 -3.13672 D129 -3.13892 -0.00037 -0.00091 -0.00772 -0.00867 3.13560 D130 0.00172 -0.00020 -0.00051 -0.00431 -0.00485 -0.00313 D131 -0.00158 0.00023 0.00066 0.00496 0.00562 0.00404 D132 3.14124 0.00006 0.00015 0.00126 0.00141 -3.14053 D133 3.14097 0.00006 0.00026 0.00152 0.00178 -3.14043 D134 0.00061 -0.00011 -0.00025 -0.00217 -0.00243 -0.00182 D135 -0.00348 0.00001 0.00049 -0.00021 0.00028 -0.00321 D136 -3.13876 -0.00036 -0.00114 -0.00797 -0.00915 3.13527 D137 3.13688 0.00018 0.00100 0.00348 0.00448 3.14137 D138 0.00160 -0.00019 -0.00063 -0.00428 -0.00494 -0.00334 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.843561 0.001800 NO RMS Displacement 0.115911 0.001200 NO Predicted change in Energy=-7.256948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463161 0.411002 0.008081 2 6 0 -1.191793 -0.962665 0.005413 3 6 0 0.141149 -1.394303 -0.011456 4 6 0 1.202020 -0.478010 -0.019669 5 6 0 0.912274 0.895565 -0.026846 6 6 0 -0.415423 1.342811 -0.010230 7 6 0 -2.317218 -1.905904 0.016892 8 7 0 2.496906 -1.037673 -0.035391 9 6 0 -0.752844 2.772514 -0.016532 10 7 0 -3.587901 -1.556654 0.026094 11 6 0 -4.302662 -2.739440 0.033351 12 6 0 -3.417445 -3.845731 0.028511 13 7 0 -2.155629 -3.280518 0.018376 14 7 0 0.197652 3.779399 -0.023177 15 6 0 -0.476986 4.986742 -0.025887 16 6 0 -1.847115 4.627163 -0.020418 17 7 0 -1.980206 3.251817 -0.014800 18 6 0 -5.688099 -2.956287 0.043551 19 6 0 -6.142693 -4.269502 0.048919 20 6 0 -5.245866 -5.358365 0.044472 21 6 0 -3.866590 -5.167476 0.034231 22 6 0 -0.048323 6.315223 -0.031901 23 6 0 -1.041142 7.291573 -0.032556 24 6 0 -2.410426 6.952935 -0.027309 25 6 0 -2.829348 5.627753 -0.021218 26 6 0 3.581053 -0.347020 0.115734 27 6 0 4.895472 -0.954373 0.076339 28 6 0 5.058634 -2.348643 -0.162053 29 6 0 6.348805 -2.901052 -0.171914 30 6 0 7.457742 -2.091366 0.038863 31 6 0 7.315360 -0.714081 0.267090 32 6 0 6.044269 -0.162693 0.285452 33 8 0 4.008101 -3.149685 -0.387970 34 1 0 -2.489070 0.757436 0.018360 35 1 0 0.402829 -2.447723 -0.016172 36 1 0 1.725991 1.612376 -0.062579 37 1 0 -1.281161 -3.782531 0.012798 38 1 0 1.199124 3.662862 -0.023580 39 1 0 -6.371751 -2.113251 0.047081 40 1 0 -7.210522 -4.468075 0.057037 41 1 0 -5.641712 -6.369884 0.049217 42 1 0 -3.179050 -6.008124 0.030857 43 1 0 1.005049 6.579871 -0.035919 44 1 0 -0.755151 8.339451 -0.037216 45 1 0 -3.148836 7.749424 -0.028450 46 1 0 -3.880944 5.359267 -0.017080 47 1 0 3.565300 0.731406 0.314092 48 1 0 6.448796 -3.965593 -0.354597 49 1 0 8.449887 -2.534805 0.023398 50 1 0 8.188709 -0.090910 0.429580 51 1 0 5.914279 0.902140 0.466757 52 1 0 3.199816 -2.568686 -0.381009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0932795 0.0825036 0.0438276 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2822.8771665432 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38069674 A.U. after 14 cycles Convg = 0.7834D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107494 0.000090704 -0.000031165 2 6 -0.000061061 0.000064878 -0.000356367 3 6 0.000692372 0.000072421 -0.000058101 4 6 0.000469112 0.000683060 0.000446503 5 6 0.000491054 -0.000214706 0.000500761 6 6 -0.000805626 0.000028226 -0.000217380 7 6 -0.001855640 0.000028742 0.000279938 8 7 -0.000153547 -0.004151868 -0.000931980 9 6 -0.000933835 -0.000055106 -0.001541380 10 7 0.000303629 -0.000015759 -0.001637629 11 6 0.001358230 -0.000035264 -0.000125343 12 6 0.000755077 0.000033645 0.000198659 13 7 0.000643462 -0.000042233 0.001652702 14 7 0.001971842 -0.000044733 -0.000467689 15 6 0.000571111 0.000010949 0.000513522 16 6 0.000514238 0.000003884 0.000835206 17 7 -0.000917922 0.000016625 0.001119963 18 6 0.000142564 0.000015039 -0.000581501 19 6 -0.000031028 0.000027618 0.000174405 20 6 0.000048519 0.000004440 0.000128826 21 6 -0.000003755 -0.000005774 0.000326826 22 6 0.000272806 -0.000003891 -0.000053046 23 6 -0.000006902 0.000008956 -0.000084679 24 6 0.000080467 -0.000027507 -0.000144683 25 6 -0.000358782 0.000001405 0.000297770 26 6 0.000121202 0.002902364 0.000171313 27 6 0.000273110 -0.000199921 -0.000532308 28 6 -0.000675117 -0.001181560 0.000500990 29 6 0.000259796 -0.000139246 -0.000040018 30 6 -0.000404447 -0.000121133 0.001032035 31 6 -0.000392531 0.000231871 -0.000818201 32 6 -0.000072162 0.000283567 -0.000551214 33 8 0.002255345 -0.001238428 0.001118681 34 1 0.000057867 -0.000044255 0.000023092 35 1 0.000071477 0.000148068 -0.000224625 36 1 0.000022602 -0.000172674 0.000614808 37 1 -0.001093438 0.000030143 -0.000604677 38 1 -0.001415146 0.000037090 -0.000718265 39 1 0.000117030 -0.000003134 0.000322729 40 1 0.000291661 -0.000011580 -0.000146781 41 1 0.000312877 -0.000007559 -0.000154601 42 1 -0.000231294 -0.000005582 -0.000039203 43 1 -0.000188934 -0.000006401 -0.000149774 44 1 0.000029961 -0.000001959 0.000330245 45 1 0.000034853 0.000018866 0.000309520 46 1 0.000309882 -0.000008033 -0.000067722 47 1 -0.000318408 -0.000044131 -0.000391455 48 1 0.000018345 0.000009166 -0.000028446 49 1 -0.000384988 0.000044768 -0.000160021 50 1 -0.000285019 -0.000045096 0.000049822 51 1 -0.000049801 -0.000085642 0.000183900 52 1 -0.001958601 0.003116680 -0.000273964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151868 RMS 0.000740908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003353489 RMS 0.000602248 Search for a local minimum. Step number 5 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.00D-04 DEPred=-7.26D-04 R= 4.14D-01 Trust test= 4.14D-01 RLast= 2.28D-01 DXMaxT set to 7.68D-01 ITU= 0 1 0 1 0 Eigenvalues --- 0.00664 0.01155 0.01160 0.01364 0.01747 Eigenvalues --- 0.01764 0.01783 0.01785 0.01795 0.01879 Eigenvalues --- 0.01912 0.01913 0.01918 0.01933 0.01939 Eigenvalues --- 0.01978 0.01988 0.01989 0.02007 0.02020 Eigenvalues --- 0.02024 0.02029 0.02032 0.02034 0.02036 Eigenvalues --- 0.02037 0.02051 0.02060 0.02066 0.02073 Eigenvalues --- 0.02073 0.02076 0.02088 0.02105 0.02111 Eigenvalues --- 0.02112 0.02115 0.02125 0.02156 0.02157 Eigenvalues --- 0.02160 0.02160 0.02176 0.02217 0.02218 Eigenvalues --- 0.02283 0.02285 0.03145 0.07052 0.14052 Eigenvalues --- 0.15922 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16037 0.16256 0.21393 0.21999 Eigenvalues --- 0.22000 0.22296 0.22588 0.22589 0.22793 Eigenvalues --- 0.23149 0.23469 0.23497 0.23637 0.23778 Eigenvalues --- 0.24014 0.24398 0.24577 0.24633 0.24957 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25633 0.27772 0.31541 0.33153 0.33389 Eigenvalues --- 0.33396 0.33407 0.33415 0.33433 0.33449 Eigenvalues --- 0.33471 0.33519 0.33545 0.33594 0.33627 Eigenvalues --- 0.33644 0.33662 0.34020 0.34121 0.34494 Eigenvalues --- 0.35714 0.36023 0.38252 0.38276 0.39154 Eigenvalues --- 0.40439 0.40593 0.40649 0.40721 0.41205 Eigenvalues --- 0.41401 0.41452 0.41943 0.42110 0.42135 Eigenvalues --- 0.42933 0.44380 0.44665 0.44740 0.44907 Eigenvalues --- 0.45168 0.45196 0.45349 0.45735 0.46096 Eigenvalues --- 0.46689 0.47288 0.47448 0.47480 0.48290 Eigenvalues --- 0.48742 0.49300 0.49656 0.50041 0.51799 Eigenvalues --- 0.53164 0.57824 0.58202 0.64405 0.73602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.58861114D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62009 0.37991 Iteration 1 RMS(Cart)= 0.08500177 RMS(Int)= 0.00364482 Iteration 2 RMS(Cart)= 0.01056391 RMS(Int)= 0.00004686 Iteration 3 RMS(Cart)= 0.00010268 RMS(Int)= 0.00001860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64603 -0.00048 -0.00029 -0.00044 -0.00074 2.64529 R2 2.64991 -0.00063 -0.00064 0.00005 -0.00059 2.64931 R3 2.04633 -0.00006 -0.00020 0.00014 -0.00006 2.04627 R4 2.64786 -0.00032 0.00004 -0.00052 -0.00048 2.64739 R5 2.77501 -0.00076 -0.00075 -0.00028 -0.00103 2.77398 R6 2.64906 -0.00120 -0.00110 -0.00006 -0.00115 2.64791 R7 2.05120 -0.00022 -0.00029 -0.00009 -0.00037 2.05082 R8 2.65284 -0.00059 -0.00133 0.00162 0.00029 2.65313 R9 2.66592 -0.00183 0.00029 -0.00323 -0.00294 2.66298 R10 2.64770 0.00059 0.00141 -0.00154 -0.00013 2.64757 R11 2.05036 -0.00029 -0.00027 -0.00035 -0.00062 2.04974 R12 2.77600 -0.00018 -0.00054 0.00044 -0.00010 2.77589 R13 2.49035 -0.00096 0.00097 -0.00282 -0.00185 2.48850 R14 2.61553 0.00055 -0.00047 0.00150 0.00103 2.61657 R15 2.44587 -0.00117 -0.00165 0.00170 0.00004 2.44592 R16 2.61664 0.00075 -0.00009 0.00114 0.00105 2.61769 R17 2.48996 -0.00086 0.00083 -0.00246 -0.00163 2.48833 R18 2.61160 -0.00046 -0.00084 0.00067 -0.00017 2.61143 R19 2.67749 0.00050 -0.00084 0.00224 0.00139 2.67888 R20 2.65004 -0.00039 0.00129 -0.00290 -0.00160 2.64844 R21 2.61285 -0.00152 -0.00089 -0.00068 -0.00157 2.61128 R22 2.63803 0.00004 0.00120 -0.00191 -0.00071 2.63732 R23 1.90548 -0.00123 -0.00097 -0.00064 -0.00162 1.90386 R24 2.61358 -0.00127 -0.00090 -0.00029 -0.00119 2.61239 R25 1.90528 -0.00156 -0.00114 -0.00096 -0.00210 1.90318 R26 2.67687 0.00039 -0.00094 0.00224 0.00129 2.67816 R27 2.63794 -0.00002 0.00123 -0.00210 -0.00088 2.63707 R28 2.61119 -0.00031 -0.00080 0.00083 0.00003 2.61122 R29 2.64964 -0.00028 0.00133 -0.00276 -0.00142 2.64822 R30 2.62612 0.00002 -0.00132 0.00220 0.00088 2.62700 R31 2.05112 -0.00034 -0.00044 -0.00003 -0.00047 2.05065 R32 2.66575 0.00000 0.00152 -0.00264 -0.00112 2.66463 R33 2.05256 -0.00029 -0.00033 -0.00015 -0.00047 2.05208 R34 2.63137 -0.00048 -0.00170 0.00213 0.00043 2.63180 R35 2.05267 -0.00030 -0.00040 -0.00004 -0.00043 2.05224 R36 2.05226 -0.00015 -0.00020 -0.00002 -0.00023 2.05203 R37 2.63137 -0.00030 -0.00159 0.00221 0.00062 2.63199 R38 2.05246 -0.00018 -0.00022 -0.00006 -0.00028 2.05218 R39 2.66555 -0.00005 0.00147 -0.00262 -0.00115 2.66440 R40 2.05265 -0.00028 -0.00040 0.00001 -0.00040 2.05225 R41 2.62641 -0.00006 -0.00137 0.00217 0.00080 2.62721 R42 2.05246 -0.00028 -0.00031 -0.00014 -0.00045 2.05201 R43 2.05099 -0.00032 -0.00040 -0.00005 -0.00045 2.05054 R44 2.73725 -0.00090 0.00167 -0.00511 -0.00344 2.73382 R45 2.07233 0.00032 0.00050 -0.00043 0.00008 2.07241 R46 2.69075 0.00138 -0.00021 0.00191 0.00170 2.69245 R47 2.66593 -0.00057 -0.00082 0.00031 -0.00051 2.66543 R48 2.65222 -0.00030 -0.00128 0.00156 0.00029 2.65250 R49 2.53275 -0.00020 0.00150 -0.00278 -0.00129 2.53146 R50 2.62513 -0.00071 0.00027 -0.00142 -0.00115 2.62398 R51 2.04983 -0.00003 -0.00008 -0.00001 -0.00010 2.04973 R52 2.65187 0.00071 -0.00017 0.00138 0.00120 2.65307 R53 2.05384 -0.00041 -0.00064 0.00016 -0.00049 2.05335 R54 2.61851 -0.00066 0.00048 -0.00174 -0.00127 2.61724 R55 2.05058 -0.00028 -0.00023 -0.00028 -0.00051 2.05007 R56 2.05593 -0.00020 -0.00058 0.00051 -0.00007 2.05586 R57 1.88114 0.00158 -0.00217 0.00543 0.00326 1.88439 A1 2.10258 -0.00002 0.00028 -0.00065 -0.00037 2.10221 A2 2.09149 0.00002 -0.00037 0.00064 0.00027 2.09177 A3 2.08910 0.00000 0.00009 0.00001 0.00010 2.08920 A4 2.07899 0.00033 0.00010 0.00071 0.00081 2.07980 A5 2.07328 -0.00039 0.00017 -0.00174 -0.00157 2.07171 A6 2.13092 0.00006 -0.00027 0.00103 0.00076 2.13168 A7 2.11605 -0.00026 -0.00011 -0.00056 -0.00068 2.11537 A8 2.12746 0.00021 -0.00113 0.00303 0.00188 2.12934 A9 2.03968 0.00004 0.00125 -0.00249 -0.00125 2.03843 A10 2.07532 0.00038 0.00020 0.00042 0.00061 2.07593 A11 2.02126 -0.00003 -0.00052 -0.00012 -0.00066 2.02061 A12 2.18653 -0.00034 0.00025 -0.00013 0.00011 2.18664 A13 2.10349 -0.00010 0.00040 -0.00095 -0.00055 2.10294 A14 2.08495 -0.00050 0.00015 -0.00240 -0.00226 2.08269 A15 2.09460 0.00060 -0.00054 0.00325 0.00270 2.09730 A16 2.08986 -0.00032 -0.00090 0.00111 0.00020 2.09006 A17 2.06594 -0.00081 0.00013 -0.00308 -0.00294 2.06300 A18 2.12737 0.00113 0.00076 0.00198 0.00275 2.13012 A19 2.17584 -0.00119 -0.00182 -0.00040 -0.00222 2.17361 A20 2.15133 -0.00024 0.00108 -0.00242 -0.00135 2.14998 A21 1.95602 0.00143 0.00074 0.00282 0.00357 1.95959 A22 2.16018 -0.00167 -0.00322 0.00304 -0.00018 2.16000 A23 2.15324 0.00042 0.00195 -0.00216 -0.00021 2.15302 A24 2.17485 -0.00144 -0.00236 -0.00020 -0.00256 2.17229 A25 1.95509 0.00102 0.00041 0.00236 0.00277 1.95787 A26 1.84617 -0.00160 -0.00172 -0.00167 -0.00339 1.84278 A27 1.92315 0.00109 0.00148 0.00067 0.00215 1.92530 A28 2.26965 -0.00075 -0.00085 -0.00084 -0.00169 2.26796 A29 2.09039 -0.00034 -0.00064 0.00017 -0.00047 2.08992 A30 1.82452 -0.00037 -0.00033 -0.00038 -0.00072 1.82380 A31 2.13915 0.00033 0.00057 0.00004 0.00062 2.13977 A32 2.31951 0.00004 -0.00024 0.00034 0.00010 2.31961 A33 1.87492 -0.00056 -0.00018 -0.00144 -0.00162 1.87330 A34 2.20893 0.00051 0.00060 0.00095 0.00155 2.21048 A35 2.19933 0.00005 -0.00042 0.00049 0.00007 2.19940 A36 1.87544 -0.00044 -0.00027 -0.00093 -0.00120 1.87424 A37 2.21154 0.00048 0.00139 -0.00060 0.00080 2.21234 A38 2.19620 -0.00004 -0.00112 0.00152 0.00040 2.19660 A39 1.82369 -0.00026 0.00001 -0.00067 -0.00066 1.82303 A40 2.31991 0.00007 -0.00074 0.00135 0.00061 2.32052 A41 2.13958 0.00019 0.00073 -0.00069 0.00005 2.13963 A42 1.92393 0.00084 0.00106 0.00063 0.00169 1.92562 A43 2.09028 -0.00022 -0.00080 0.00084 0.00004 2.09032 A44 2.26898 -0.00062 -0.00027 -0.00147 -0.00173 2.26725 A45 1.84662 -0.00117 -0.00121 -0.00140 -0.00260 1.84402 A46 2.05933 0.00000 0.00005 -0.00007 -0.00002 2.05931 A47 2.09692 0.00005 -0.00018 0.00039 0.00022 2.09714 A48 2.12694 -0.00005 0.00012 -0.00032 -0.00020 2.12674 A49 2.11933 0.00023 0.00033 0.00004 0.00036 2.11969 A50 2.08793 -0.00026 0.00000 -0.00084 -0.00084 2.08708 A51 2.07593 0.00004 -0.00032 0.00081 0.00048 2.07642 A52 2.12227 0.00000 -0.00017 0.00024 0.00007 2.12234 A53 2.07956 0.00019 -0.00027 0.00129 0.00102 2.08058 A54 2.08135 -0.00019 0.00045 -0.00154 -0.00109 2.08027 A55 2.03591 -0.00021 -0.00014 -0.00042 -0.00056 2.03535 A56 2.12846 0.00029 -0.00097 0.00297 0.00200 2.13046 A57 2.11882 -0.00008 0.00111 -0.00255 -0.00144 2.11738 A58 2.03571 -0.00016 -0.00017 -0.00019 -0.00036 2.03534 A59 2.12907 0.00024 -0.00122 0.00322 0.00200 2.13108 A60 2.11841 -0.00009 0.00139 -0.00303 -0.00164 2.11677 A61 2.12210 0.00004 -0.00031 0.00065 0.00035 2.12245 A62 2.08139 -0.00020 0.00055 -0.00170 -0.00116 2.08024 A63 2.07969 0.00016 -0.00024 0.00105 0.00081 2.08050 A64 2.11943 0.00014 0.00044 -0.00046 -0.00002 2.11941 A65 2.07592 0.00007 -0.00037 0.00101 0.00064 2.07656 A66 2.08783 -0.00021 -0.00007 -0.00055 -0.00062 2.08722 A67 2.05927 0.00001 0.00010 -0.00016 -0.00005 2.05922 A68 2.09696 0.00004 0.00002 0.00005 0.00007 2.09702 A69 2.12696 -0.00005 -0.00012 0.00011 -0.00001 2.12695 A70 2.13315 -0.00033 0.00134 -0.00416 -0.00299 2.13016 A71 2.13393 -0.00020 0.00037 0.00000 0.00019 2.13412 A72 2.01562 0.00057 -0.00154 0.00500 0.00328 2.01890 A73 2.11661 0.00077 0.00288 -0.00387 -0.00100 2.11562 A74 2.09394 -0.00118 -0.00331 0.00318 -0.00014 2.09381 A75 2.07260 0.00041 0.00044 0.00072 0.00116 2.07376 A76 2.08509 -0.00043 0.00017 -0.00100 -0.00083 2.08427 A77 2.12192 0.00167 0.00190 0.00071 0.00260 2.12452 A78 2.07614 -0.00123 -0.00206 0.00032 -0.00174 2.07440 A79 2.09826 -0.00002 0.00014 -0.00072 -0.00058 2.09768 A80 2.06258 0.00002 0.00177 -0.00313 -0.00137 2.06120 A81 2.12232 0.00000 -0.00190 0.00389 0.00198 2.12430 A82 2.11266 0.00022 -0.00050 0.00157 0.00108 2.11374 A83 2.08146 -0.00019 -0.00020 -0.00048 -0.00068 2.08078 A84 2.08906 -0.00003 0.00069 -0.00109 -0.00039 2.08867 A85 2.07805 0.00018 0.00047 -0.00052 -0.00004 2.07800 A86 2.10172 -0.00001 0.00049 -0.00067 -0.00019 2.10154 A87 2.10341 -0.00016 -0.00096 0.00119 0.00023 2.10365 A88 2.11966 -0.00035 -0.00071 -0.00003 -0.00074 2.11892 A89 2.06765 0.00013 0.00199 -0.00354 -0.00155 2.06610 A90 2.09588 0.00022 -0.00128 0.00356 0.00229 2.09816 A91 1.86130 0.00121 0.00177 0.00067 0.00245 1.86375 D1 0.00355 -0.00003 0.00114 -0.00487 -0.00373 -0.00018 D2 -3.13529 -0.00004 0.00171 -0.00719 -0.00548 -3.14077 D3 3.13872 -0.00007 0.00069 -0.00388 -0.00320 3.13553 D4 -0.00012 -0.00008 0.00126 -0.00620 -0.00495 -0.00506 D5 -0.00369 -0.00006 0.00079 -0.00357 -0.00278 -0.00647 D6 3.13388 -0.00009 0.00000 -0.00185 -0.00186 3.13202 D7 -3.13888 -0.00002 0.00124 -0.00455 -0.00331 3.14100 D8 -0.00131 -0.00005 0.00044 -0.00284 -0.00240 -0.00370 D9 0.00498 0.00010 -0.00095 0.00512 0.00417 0.00915 D10 -3.13944 -0.00006 0.00084 -0.00476 -0.00393 3.13982 D11 -3.13947 0.00011 -0.00154 0.00752 0.00598 -3.13349 D12 -0.00070 -0.00005 0.00025 -0.00237 -0.00212 -0.00282 D13 0.00339 0.00000 0.00080 -0.00235 -0.00155 0.00184 D14 -3.13897 0.00003 -0.00079 0.00374 0.00295 -3.13602 D15 -3.13537 -0.00001 0.00139 -0.00475 -0.00335 -3.13872 D16 0.00546 0.00002 -0.00021 0.00135 0.00114 0.00661 D17 -0.01313 -0.00006 -0.00116 0.00307 0.00191 -0.01122 D18 3.14061 -0.00006 0.00323 -0.01179 -0.00855 3.13206 D19 3.13115 0.00008 -0.00286 0.01247 0.00960 3.14075 D20 0.00171 0.00008 0.00153 -0.00239 -0.00086 0.00084 D21 0.01291 -0.00003 0.00312 -0.01164 -0.00852 0.00439 D22 -3.11052 0.00012 0.00235 -0.00521 -0.00288 -3.11340 D23 3.14111 -0.00003 -0.00174 0.00474 0.00302 -3.13906 D24 0.01767 0.00012 -0.00251 0.01117 0.00866 0.02633 D25 -2.99201 0.00139 -0.03305 0.17516 0.14211 -2.84990 D26 0.16261 0.00138 -0.02834 0.15923 0.13089 0.29350 D27 -0.00466 0.00009 -0.00295 0.01195 0.00900 0.00433 D28 3.14110 0.00013 -0.00212 0.01018 0.00806 -3.13403 D29 3.11867 -0.00006 -0.00217 0.00543 0.00325 3.12192 D30 -0.01876 -0.00002 -0.00134 0.00366 0.00232 -0.01644 D31 3.13199 0.00002 0.00036 -0.00231 -0.00196 3.13003 D32 -0.00797 0.00000 0.00185 -0.00765 -0.00579 -0.01376 D33 -0.01372 -0.00002 -0.00047 -0.00056 -0.00103 -0.01474 D34 3.12951 -0.00004 0.00103 -0.00589 -0.00486 3.12465 D35 3.14040 0.00004 -0.00096 0.00420 0.00324 -3.13954 D36 -0.00051 0.00001 0.00047 -0.00130 -0.00082 -0.00133 D37 -3.14029 -0.00004 0.00076 -0.00351 -0.00276 3.14014 D38 0.00096 -0.00001 0.00073 -0.00275 -0.00202 -0.00106 D39 0.00062 -0.00002 -0.00067 0.00191 0.00124 0.00187 D40 -3.14131 0.00001 -0.00069 0.00266 0.00198 -3.13932 D41 -3.12717 0.00119 0.00421 0.01896 0.02314 -3.10402 D42 0.04939 -0.00068 -0.00457 -0.01136 -0.01590 0.03349 D43 -3.14016 -0.00003 0.00080 -0.00336 -0.00257 3.14046 D44 -0.00110 -0.00003 0.00120 -0.00471 -0.00352 -0.00462 D45 -0.00002 -0.00001 -0.00053 0.00138 0.00085 0.00082 D46 3.13904 -0.00001 -0.00013 0.00002 -0.00011 3.13893 D47 3.14007 0.00003 -0.00089 0.00368 0.00279 -3.14032 D48 -0.00005 0.00001 0.00045 -0.00112 -0.00067 -0.00071 D49 0.00020 -0.00001 -0.00011 0.00022 0.00011 0.00031 D50 -3.14091 -0.00002 0.00017 -0.00106 -0.00090 3.14138 D51 0.00016 0.00000 -0.00028 0.00090 0.00062 0.00078 D52 3.14140 0.00000 -0.00013 0.00035 0.00022 -3.14157 D53 3.14133 0.00001 -0.00052 0.00203 0.00150 -3.14035 D54 -0.00062 0.00001 -0.00038 0.00148 0.00110 0.00049 D55 3.14135 0.00001 0.00004 0.00018 0.00021 3.14157 D56 -0.00028 0.00001 -0.00019 0.00093 0.00074 0.00046 D57 0.00028 0.00000 0.00033 -0.00120 -0.00087 -0.00059 D58 -3.14135 0.00000 0.00011 -0.00045 -0.00034 3.14149 D59 -0.00045 0.00001 0.00054 -0.00162 -0.00107 -0.00152 D60 3.14148 -0.00002 0.00057 -0.00237 -0.00180 3.13967 D61 3.14155 0.00001 0.00038 -0.00099 -0.00061 3.14094 D62 0.00030 -0.00002 0.00040 -0.00174 -0.00134 -0.00105 D63 0.00050 -0.00001 0.00011 -0.00052 -0.00042 0.00008 D64 -3.14114 -0.00001 0.00016 -0.00069 -0.00053 3.14151 D65 -3.14157 -0.00001 0.00030 -0.00125 -0.00095 3.14067 D66 -0.00002 -0.00001 0.00036 -0.00142 -0.00106 -0.00108 D67 0.00008 0.00001 0.00037 -0.00099 -0.00063 -0.00055 D68 3.14124 0.00001 0.00008 0.00001 0.00009 3.14133 D69 -3.13901 0.00001 -0.00003 0.00035 0.00031 -3.13869 D70 0.00215 0.00001 -0.00032 0.00135 0.00103 0.00318 D71 -0.00011 0.00000 -0.00011 0.00036 0.00025 0.00014 D72 3.14144 0.00001 -0.00026 0.00096 0.00070 -3.14105 D73 -3.14133 0.00000 0.00015 -0.00052 -0.00037 3.14149 D74 0.00022 0.00000 -0.00001 0.00009 0.00008 0.00030 D75 -3.14129 0.00000 0.00018 -0.00064 -0.00046 3.14143 D76 0.00034 0.00000 0.00014 -0.00044 -0.00031 0.00004 D77 -0.00019 0.00000 -0.00015 0.00051 0.00036 0.00016 D78 3.14144 0.00000 -0.00019 0.00071 0.00052 -3.14123 D79 0.00010 -0.00001 -0.00021 0.00045 0.00025 0.00034 D80 -3.14144 -0.00001 -0.00004 -0.00023 -0.00027 3.14148 D81 -0.00011 0.00000 0.00016 -0.00060 -0.00044 -0.00055 D82 3.14156 0.00000 0.00010 -0.00042 -0.00032 3.14124 D83 3.14142 0.00000 -0.00003 0.00014 0.00011 3.14154 D84 -0.00009 0.00000 -0.00008 0.00032 0.00023 0.00014 D85 0.00013 0.00000 -0.00004 0.00007 0.00002 0.00015 D86 3.14138 0.00001 -0.00036 0.00136 0.00100 -3.14081 D87 -3.14142 0.00000 0.00018 -0.00070 -0.00052 3.14125 D88 -0.00017 0.00001 -0.00013 0.00059 0.00046 0.00029 D89 -0.00024 0.00001 -0.00023 0.00090 0.00067 0.00043 D90 3.14129 0.00001 -0.00015 0.00069 0.00054 -3.14136 D91 -3.14149 0.00000 0.00008 -0.00038 -0.00030 3.14140 D92 0.00004 0.00000 0.00016 -0.00059 -0.00043 -0.00039 D93 -0.00007 0.00000 0.00019 -0.00065 -0.00046 -0.00053 D94 3.14157 0.00000 0.00014 -0.00048 -0.00035 3.14122 D95 3.14159 0.00000 0.00012 -0.00045 -0.00033 3.14126 D96 0.00004 0.00000 0.00006 -0.00028 -0.00021 -0.00017 D97 0.00007 0.00000 0.00016 -0.00060 -0.00044 -0.00037 D98 -3.14152 0.00000 0.00004 -0.00011 -0.00007 3.14159 D99 -3.14156 -0.00001 0.00020 -0.00080 -0.00060 3.14103 D100 0.00003 0.00000 0.00008 -0.00031 -0.00023 -0.00020 D101 0.00002 0.00000 -0.00001 0.00010 0.00009 0.00011 D102 -3.14118 0.00000 0.00019 -0.00076 -0.00057 3.14144 D103 -3.14157 0.00000 0.00011 -0.00039 -0.00028 3.14134 D104 0.00042 -0.00001 0.00032 -0.00125 -0.00093 -0.00051 D105 0.00000 0.00000 -0.00015 0.00051 0.00036 0.00036 D106 3.14151 0.00000 -0.00009 0.00034 0.00024 -3.14144 D107 3.14119 0.00001 -0.00036 0.00137 0.00102 -3.14097 D108 -0.00048 0.00001 -0.00030 0.00120 0.00090 0.00042 D109 0.02457 -0.00175 -0.03341 0.03403 0.00061 0.02517 D110 -3.10946 -0.00230 -0.03752 0.02851 -0.00903 -3.11849 D111 3.13340 -0.00001 -0.02518 0.06236 0.03719 -3.11260 D112 -0.00063 -0.00056 -0.02929 0.05683 0.02756 0.02693 D113 -3.12464 -0.00121 -0.00887 -0.00831 -0.01715 3.14139 D114 0.02553 -0.00201 -0.01440 -0.01339 -0.02777 -0.00224 D115 0.00948 -0.00067 -0.00480 -0.00284 -0.00763 0.00184 D116 -3.12354 -0.00147 -0.01033 -0.00792 -0.01825 3.14140 D117 3.13070 0.00092 0.00755 0.00400 0.01157 -3.14092 D118 -0.00783 0.00057 0.00401 0.00566 0.00970 0.00187 D119 -0.00352 0.00038 0.00355 -0.00137 0.00218 -0.00134 D120 3.14114 0.00003 0.00001 0.00029 0.00031 3.14145 D121 -0.00879 0.00049 0.00268 0.00530 0.00798 -0.00081 D122 3.14054 0.00000 0.00030 -0.00097 -0.00066 3.13988 D123 3.12445 0.00129 0.00805 0.01026 0.01831 -3.14042 D124 -0.00941 0.00079 0.00567 0.00399 0.00967 0.00026 D125 0.03584 -0.00255 -0.01493 -0.01922 -0.03415 0.00169 D126 -3.09721 -0.00335 -0.02043 -0.02428 -0.04471 3.14126 D127 0.00201 -0.00002 0.00082 -0.00361 -0.00279 -0.00078 D128 -3.13672 -0.00024 -0.00063 -0.00489 -0.00553 3.14094 D129 3.13560 0.00050 0.00329 0.00285 0.00616 -3.14143 D130 -0.00313 0.00027 0.00184 0.00156 0.00341 0.00029 D131 0.00404 -0.00027 -0.00213 -0.00060 -0.00274 0.00130 D132 -3.14053 -0.00006 -0.00054 0.00036 -0.00018 -3.14071 D133 -3.14043 -0.00005 -0.00068 0.00069 0.00002 -3.14042 D134 -0.00182 0.00017 0.00092 0.00165 0.00258 0.00076 D135 -0.00321 0.00009 -0.00010 0.00310 0.00299 -0.00022 D136 3.13527 0.00045 0.00348 0.00139 0.00489 3.14016 D137 3.14137 -0.00013 -0.00170 0.00214 0.00043 -3.14139 D138 -0.00334 0.00023 0.00188 0.00043 0.00232 -0.00102 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.682872 0.001800 NO RMS Displacement 0.093324 0.001200 NO Predicted change in Energy=-4.668137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466338 0.379020 -0.001898 2 6 0 -1.163290 -0.987595 -0.007950 3 6 0 0.178546 -1.389191 -0.036545 4 6 0 1.217533 -0.449100 -0.048120 5 6 0 0.897071 0.917806 -0.044344 6 6 0 -0.440466 1.334312 -0.023940 7 6 0 -2.267454 -1.954614 0.014701 8 7 0 2.523166 -0.979049 -0.065019 9 6 0 -0.814648 2.754785 -0.028795 10 7 0 -3.543537 -1.630343 0.038741 11 6 0 -4.230913 -2.829036 0.056453 12 6 0 -3.322650 -3.917371 0.042729 13 7 0 -2.074167 -3.325681 0.017350 14 7 0 0.110140 3.786072 -0.036528 15 6 0 -0.596282 4.974360 -0.040702 16 6 0 -1.956684 4.577116 -0.035791 17 7 0 -2.054303 3.198789 -0.028750 18 6 0 -5.610375 -3.074938 0.084736 19 6 0 -6.037111 -4.397906 0.097647 20 6 0 -5.118344 -5.467448 0.083110 21 6 0 -3.743328 -5.248006 0.055703 22 6 0 -0.204314 6.313636 -0.048309 23 6 0 -1.224098 7.262264 -0.050728 24 6 0 -2.583000 6.886373 -0.046174 25 6 0 -2.965516 5.549793 -0.038924 26 6 0 3.580969 -0.294995 0.232298 27 6 0 4.908979 -0.864057 0.158678 28 6 0 5.114659 -2.204903 -0.277019 29 6 0 6.419607 -2.718760 -0.334270 30 6 0 7.499146 -1.925098 0.030097 31 6 0 7.313954 -0.601409 0.459764 32 6 0 6.029423 -0.087046 0.519679 33 8 0 4.092788 -2.994392 -0.633379 34 1 0 -2.499816 0.701824 0.014424 35 1 0 0.465692 -2.435755 -0.040723 36 1 0 1.695746 1.650865 -0.079901 37 1 0 -1.189970 -3.808415 0.003755 38 1 0 1.113234 3.696107 -0.035936 39 1 0 -6.311629 -2.246872 0.095478 40 1 0 -7.100267 -4.618055 0.118810 41 1 0 -5.491860 -6.487136 0.093724 42 1 0 -3.039865 -6.075155 0.044943 43 1 0 0.840678 6.609098 -0.052362 44 1 0 -0.966140 8.317170 -0.056604 45 1 0 -3.343298 7.661657 -0.048159 46 1 0 -4.009124 5.252631 -0.035530 47 1 0 3.530070 0.752734 0.552234 48 1 0 6.551347 -3.742546 -0.667464 49 1 0 8.502548 -2.339081 -0.019640 50 1 0 8.165635 0.008870 0.740999 51 1 0 5.864174 0.935868 0.851190 52 1 0 3.260983 -2.455150 -0.525288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934282 0.0824452 0.0439378 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2823.9165740339 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38136744 A.U. after 13 cycles Convg = 0.4710D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446369 0.000051901 -0.000152223 2 6 0.000002697 0.000050579 -0.000022455 3 6 0.000091494 -0.000346826 -0.000144525 4 6 -0.000018583 0.002867281 0.000348552 5 6 0.001199088 -0.000797872 0.000923533 6 6 -0.001263217 0.000322380 -0.000382400 7 6 0.000120342 0.000261578 0.000354680 8 7 0.000003044 -0.002032221 -0.000920628 9 6 0.000240238 -0.000290819 -0.000128282 10 7 -0.000206691 -0.000087420 -0.000455545 11 6 0.000631187 -0.000016533 0.000218754 12 6 0.000330923 0.000095334 -0.000166550 13 7 0.000043326 -0.000156029 0.000412300 14 7 0.000486428 0.000062354 -0.000270297 15 6 -0.000047373 -0.000033595 0.000507293 16 6 0.000430159 0.000004278 0.000363688 17 7 -0.000386067 0.000102494 0.000124015 18 6 -0.000404050 -0.000044577 -0.000073746 19 6 -0.000076444 -0.000033815 -0.000273019 20 6 0.000314480 0.000018878 0.000251039 21 6 -0.000404208 0.000008476 0.000268637 22 6 0.000047873 0.000007986 -0.000496830 23 6 0.000313126 -0.000010702 0.000059700 24 6 -0.000259146 0.000019739 0.000103361 25 6 -0.000202712 0.000027493 -0.000307887 26 6 -0.000483383 -0.000770222 -0.000650175 27 6 0.000637704 -0.000119656 0.000529956 28 6 -0.000490325 0.000234214 0.000317042 29 6 -0.000118669 0.000056058 -0.000201967 30 6 -0.000022726 -0.000248373 0.000605631 31 6 -0.000135734 0.000091044 -0.000318666 32 6 -0.000313094 0.000070516 -0.000584968 33 8 0.001188485 -0.000345623 0.000716765 34 1 0.000096060 -0.000123178 0.000033994 35 1 -0.000159818 -0.000105735 -0.000045213 36 1 0.000563314 -0.000569738 0.000530574 37 1 -0.000418990 -0.000044829 -0.000301528 38 1 -0.000485788 -0.000010104 -0.000275020 39 1 0.000030125 0.000000080 0.000179864 40 1 0.000107780 0.000019148 -0.000081844 41 1 0.000123304 -0.000005066 -0.000077336 42 1 -0.000022746 -0.000004709 -0.000087447 43 1 -0.000087668 0.000002244 0.000036863 44 1 0.000006882 0.000002799 0.000150447 45 1 -0.000005784 -0.000019990 0.000133143 46 1 0.000144733 0.000002093 -0.000066287 47 1 -0.000985292 0.001269737 -0.000339320 48 1 0.000200556 -0.000012003 0.000001292 49 1 -0.000172674 -0.000005143 -0.000112630 50 1 -0.000099887 -0.000001035 0.000016253 51 1 0.000140947 -0.000027972 0.000195825 52 1 -0.000669594 0.000615104 -0.000446416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002867281 RMS 0.000461482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004719089 RMS 0.000462629 Search for a local minimum. Step number 6 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.71D-04 DEPred=-4.67D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.2915D+00 6.4997D-01 Trust test= 1.44D+00 RLast= 2.17D-01 DXMaxT set to 7.68D-01 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00181 0.01155 0.01160 0.01428 0.01747 Eigenvalues --- 0.01767 0.01785 0.01787 0.01797 0.01895 Eigenvalues --- 0.01913 0.01918 0.01933 0.01939 0.01978 Eigenvalues --- 0.01988 0.01989 0.02007 0.02017 0.02020 Eigenvalues --- 0.02024 0.02031 0.02033 0.02034 0.02036 Eigenvalues --- 0.02043 0.02051 0.02064 0.02072 0.02073 Eigenvalues --- 0.02075 0.02088 0.02104 0.02111 0.02112 Eigenvalues --- 0.02115 0.02124 0.02156 0.02156 0.02159 Eigenvalues --- 0.02160 0.02176 0.02216 0.02218 0.02282 Eigenvalues --- 0.02285 0.02451 0.03211 0.07118 0.13691 Eigenvalues --- 0.15964 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16035 0.16144 0.16340 0.21523 0.22000 Eigenvalues --- 0.22000 0.22381 0.22588 0.22590 0.22733 Eigenvalues --- 0.23192 0.23476 0.23508 0.23657 0.23778 Eigenvalues --- 0.24018 0.24436 0.24576 0.24633 0.24977 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25021 Eigenvalues --- 0.27627 0.29073 0.33357 0.33389 0.33392 Eigenvalues --- 0.33407 0.33415 0.33437 0.33455 0.33474 Eigenvalues --- 0.33523 0.33549 0.33594 0.33627 0.33647 Eigenvalues --- 0.33796 0.33912 0.34117 0.34267 0.35293 Eigenvalues --- 0.35713 0.37176 0.38252 0.38352 0.39863 Eigenvalues --- 0.40602 0.40642 0.40721 0.40847 0.41338 Eigenvalues --- 0.41471 0.42033 0.42102 0.42167 0.42589 Eigenvalues --- 0.42937 0.44412 0.44684 0.44785 0.45108 Eigenvalues --- 0.45198 0.45345 0.45747 0.45810 0.46149 Eigenvalues --- 0.46651 0.47357 0.47448 0.47500 0.48291 Eigenvalues --- 0.48745 0.49441 0.49767 0.50044 0.52138 Eigenvalues --- 0.53223 0.57862 0.58721 0.66571 0.72423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.77988306D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.45838 -0.55027 0.09189 Iteration 1 RMS(Cart)= 0.12215601 RMS(Int)= 0.04501636 Iteration 2 RMS(Cart)= 0.13581276 RMS(Int)= 0.03138628 Iteration 3 RMS(Cart)= 0.13446353 RMS(Int)= 0.01528405 Iteration 4 RMS(Cart)= 0.10447554 RMS(Int)= 0.00438251 Iteration 5 RMS(Cart)= 0.00779565 RMS(Int)= 0.00004368 Iteration 6 RMS(Cart)= 0.00004452 RMS(Int)= 0.00004023 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64529 0.00029 -0.00041 0.00124 0.00081 2.64610 R2 2.64931 -0.00026 -0.00043 0.00052 0.00008 2.64940 R3 2.04627 -0.00010 -0.00008 0.00047 0.00040 2.04667 R4 2.64739 -0.00018 -0.00021 -0.00161 -0.00183 2.64555 R5 2.77398 -0.00006 -0.00065 0.00089 0.00024 2.77422 R6 2.64791 -0.00038 -0.00079 0.00079 0.00000 2.64791 R7 2.05082 -0.00006 -0.00024 0.00049 0.00025 2.05107 R8 2.65313 -0.00121 -0.00019 0.00083 0.00066 2.65378 R9 2.66298 -0.00174 -0.00128 -0.01337 -0.01465 2.64833 R10 2.64757 0.00069 0.00028 -0.00295 -0.00265 2.64492 R11 2.04974 0.00023 -0.00035 0.00139 0.00105 2.05079 R12 2.77589 0.00006 -0.00018 0.00229 0.00211 2.77800 R13 2.48850 0.00010 -0.00061 -0.00629 -0.00690 2.48160 R14 2.61657 0.00007 0.00036 0.00353 0.00390 2.62046 R15 2.44592 -0.00094 -0.00038 0.00356 0.00318 2.44910 R16 2.61769 0.00021 0.00046 0.00264 0.00310 2.62080 R17 2.48833 0.00005 -0.00055 -0.00550 -0.00604 2.48229 R18 2.61143 -0.00002 -0.00028 0.00276 0.00248 2.61390 R19 2.67888 -0.00005 0.00043 0.00499 0.00542 2.68431 R20 2.64844 0.00024 -0.00042 -0.00633 -0.00675 2.64169 R21 2.61128 -0.00039 -0.00094 -0.00066 -0.00160 2.60968 R22 2.63732 0.00018 -0.00003 -0.00468 -0.00472 2.63260 R23 1.90386 -0.00051 -0.00098 -0.00028 -0.00125 1.90261 R24 2.61239 -0.00043 -0.00076 -0.00018 -0.00094 2.61145 R25 1.90318 -0.00054 -0.00124 -0.00057 -0.00181 1.90137 R26 2.67816 -0.00008 0.00036 0.00504 0.00541 2.68357 R27 2.63707 0.00024 -0.00010 -0.00488 -0.00498 2.63208 R28 2.61122 -0.00002 -0.00018 0.00294 0.00276 2.61398 R29 2.64822 0.00023 -0.00033 -0.00627 -0.00660 2.64161 R30 2.62700 -0.00021 0.00009 0.00561 0.00569 2.63269 R31 2.05065 -0.00017 -0.00032 0.00033 0.00001 2.05066 R32 2.66463 0.00022 -0.00015 -0.00659 -0.00674 2.65789 R33 2.05208 -0.00011 -0.00030 0.00022 -0.00007 2.05201 R34 2.63180 -0.00033 -0.00022 0.00583 0.00561 2.63741 R35 2.05224 -0.00013 -0.00029 0.00042 0.00013 2.05237 R36 2.05203 -0.00009 -0.00015 0.00021 0.00006 2.05209 R37 2.63199 -0.00029 -0.00010 0.00587 0.00577 2.63776 R38 2.05218 -0.00009 -0.00018 0.00020 0.00001 2.05219 R39 2.66440 0.00018 -0.00017 -0.00661 -0.00678 2.65762 R40 2.05225 -0.00013 -0.00028 0.00050 0.00022 2.05247 R41 2.62721 -0.00021 0.00004 0.00566 0.00570 2.63290 R42 2.05201 -0.00011 -0.00028 0.00019 -0.00010 2.05191 R43 2.05054 -0.00015 -0.00030 0.00029 -0.00002 2.05052 R44 2.73382 0.00052 -0.00117 -0.01053 -0.01170 2.72211 R45 2.07241 0.00054 0.00016 0.00115 0.00131 2.07372 R46 2.69245 0.00047 0.00073 0.00355 0.00428 2.69672 R47 2.66543 -0.00017 -0.00043 0.00150 0.00107 2.66650 R48 2.65250 -0.00011 -0.00018 0.00477 0.00459 2.65709 R49 2.53146 -0.00040 -0.00023 -0.00810 -0.00833 2.52313 R50 2.62398 -0.00034 -0.00046 -0.00388 -0.00434 2.61964 R51 2.04973 -0.00001 -0.00006 0.00046 0.00039 2.05012 R52 2.65307 0.00029 0.00051 0.00375 0.00426 2.65733 R53 2.05335 -0.00021 -0.00038 0.00088 0.00051 2.05386 R54 2.61724 -0.00018 -0.00047 -0.00435 -0.00482 2.61242 R55 2.05007 -0.00010 -0.00029 -0.00014 -0.00043 2.04963 R56 2.05586 -0.00019 -0.00017 0.00139 0.00121 2.05707 R57 1.88439 0.00085 0.00097 0.01541 0.01638 1.90078 A1 2.10221 0.00018 -0.00010 0.00017 -0.00001 2.10220 A2 2.09177 -0.00007 0.00004 0.00112 0.00114 2.09291 A3 2.08920 -0.00011 0.00007 -0.00136 -0.00130 2.08790 A4 2.07980 0.00004 0.00040 0.00142 0.00177 2.08157 A5 2.07171 0.00015 -0.00068 -0.00221 -0.00286 2.06885 A6 2.13168 -0.00018 0.00028 0.00078 0.00109 2.13277 A7 2.11537 -0.00047 -0.00034 -0.00458 -0.00507 2.11030 A8 2.12934 0.00007 0.00059 0.00781 0.00827 2.13761 A9 2.03843 0.00039 -0.00027 -0.00348 -0.00386 2.03457 A10 2.07593 0.00075 0.00033 0.00501 0.00532 2.08126 A11 2.02061 0.00212 -0.00043 0.01591 0.01546 2.03607 A12 2.18664 -0.00287 0.00011 -0.02095 -0.02086 2.16579 A13 2.10294 -0.00005 -0.00015 -0.00304 -0.00332 2.09962 A14 2.08269 -0.00074 -0.00100 -0.01278 -0.01391 2.06879 A15 2.09730 0.00079 0.00111 0.01524 0.01620 2.11350 A16 2.09006 -0.00045 -0.00013 0.00072 0.00057 2.09063 A17 2.06300 0.00022 -0.00132 -0.00360 -0.00491 2.05809 A18 2.13012 0.00022 0.00144 0.00287 0.00431 2.13443 A19 2.17361 -0.00018 -0.00146 0.00204 0.00057 2.17418 A20 2.14998 0.00006 -0.00036 -0.00596 -0.00633 2.14365 A21 1.95959 0.00012 0.00182 0.00390 0.00572 1.96531 A22 2.16000 -0.00472 -0.00086 -0.02117 -0.02203 2.13797 A23 2.15302 0.00027 0.00037 -0.00610 -0.00574 2.14728 A24 2.17229 -0.00034 -0.00174 0.00256 0.00080 2.17310 A25 1.95787 0.00007 0.00137 0.00354 0.00491 1.96277 A26 1.84278 -0.00034 -0.00197 -0.00103 -0.00300 1.83978 A27 1.92530 0.00025 0.00135 -0.00051 0.00083 1.92613 A28 2.26796 -0.00017 -0.00098 -0.00072 -0.00170 2.26626 A29 2.08992 -0.00008 -0.00037 0.00123 0.00086 2.09079 A30 1.82380 -0.00005 -0.00041 -0.00044 -0.00085 1.82295 A31 2.13977 0.00003 0.00042 -0.00090 -0.00047 2.13930 A32 2.31961 0.00002 -0.00001 0.00134 0.00133 2.32094 A33 1.87330 0.00002 -0.00079 -0.00192 -0.00270 1.87060 A34 2.21048 0.00003 0.00086 0.00060 0.00145 2.21194 A35 2.19940 -0.00005 -0.00007 0.00131 0.00124 2.20064 A36 1.87424 -0.00002 -0.00062 -0.00105 -0.00166 1.87258 A37 2.21234 0.00013 0.00070 -0.00276 -0.00206 2.21028 A38 2.19660 -0.00011 -0.00009 0.00380 0.00370 2.20030 A39 1.82303 0.00002 -0.00030 -0.00120 -0.00150 1.82153 A40 2.32052 -0.00004 0.00010 0.00369 0.00379 2.32431 A41 2.13963 0.00002 0.00020 -0.00248 -0.00228 2.13735 A42 1.92562 0.00020 0.00103 -0.00008 0.00095 1.92657 A43 2.09032 -0.00009 -0.00017 0.00257 0.00240 2.09272 A44 2.26725 -0.00010 -0.00086 -0.00249 -0.00335 2.26390 A45 1.84402 -0.00027 -0.00149 -0.00121 -0.00270 1.84132 A46 2.05931 -0.00001 0.00000 -0.00025 -0.00024 2.05906 A47 2.09714 0.00006 0.00006 0.00168 0.00174 2.09888 A48 2.12674 -0.00006 -0.00006 -0.00143 -0.00149 2.12524 A49 2.11969 0.00004 0.00024 -0.00043 -0.00019 2.11949 A50 2.08708 -0.00010 -0.00039 -0.00241 -0.00280 2.08428 A51 2.07642 0.00007 0.00014 0.00284 0.00299 2.07940 A52 2.12234 0.00001 -0.00001 0.00075 0.00074 2.12308 A53 2.08058 0.00006 0.00040 0.00345 0.00385 2.08444 A54 2.08027 -0.00007 -0.00039 -0.00420 -0.00460 2.07567 A55 2.03535 0.00001 -0.00029 -0.00041 -0.00070 2.03464 A56 2.13046 -0.00003 0.00068 0.00689 0.00757 2.13802 A57 2.11738 0.00002 -0.00039 -0.00647 -0.00686 2.11052 A58 2.03534 0.00002 -0.00021 0.00015 -0.00005 2.03529 A59 2.13108 -0.00004 0.00062 0.00768 0.00830 2.13938 A60 2.11677 0.00002 -0.00042 -0.00783 -0.00825 2.10852 A61 2.12245 -0.00001 0.00008 0.00155 0.00163 2.12408 A62 2.08024 -0.00007 -0.00040 -0.00472 -0.00512 2.07512 A63 2.08050 0.00008 0.00031 0.00317 0.00348 2.08398 A64 2.11941 0.00004 0.00009 -0.00147 -0.00138 2.11803 A65 2.07656 0.00006 0.00021 0.00317 0.00338 2.07994 A66 2.08722 -0.00010 -0.00030 -0.00170 -0.00200 2.08522 A67 2.05922 0.00002 0.00000 -0.00032 -0.00032 2.05890 A68 2.09702 0.00005 0.00003 0.00055 0.00059 2.09761 A69 2.12695 -0.00007 -0.00004 -0.00024 -0.00027 2.12668 A70 2.13016 0.00107 -0.00105 -0.00417 -0.00533 2.12483 A71 2.13412 -0.00149 0.00018 -0.01419 -0.01413 2.11999 A72 2.01890 0.00042 0.00113 0.01845 0.01947 2.03837 A73 2.11562 0.00081 0.00024 -0.01019 -0.00996 2.10566 A74 2.09381 -0.00093 -0.00086 0.00817 0.00730 2.10110 A75 2.07376 0.00012 0.00063 0.00201 0.00260 2.07636 A76 2.08427 -0.00015 -0.00034 -0.00296 -0.00333 2.08093 A77 2.12452 0.00060 0.00165 -0.00075 0.00089 2.12542 A78 2.07440 -0.00045 -0.00130 0.00370 0.00240 2.07679 A79 2.09768 0.00008 -0.00023 -0.00112 -0.00141 2.09627 A80 2.06120 0.00016 -0.00020 -0.00732 -0.00756 2.05365 A81 2.12430 -0.00024 0.00045 0.00844 0.00885 2.13315 A82 2.11374 0.00000 0.00037 0.00341 0.00378 2.11751 A83 2.08078 -0.00001 -0.00036 -0.00036 -0.00072 2.08006 A84 2.08867 0.00001 -0.00001 -0.00305 -0.00307 2.08560 A85 2.07800 0.00010 0.00009 -0.00128 -0.00119 2.07681 A86 2.10154 -0.00002 0.00003 -0.00219 -0.00215 2.09938 A87 2.10365 -0.00008 -0.00013 0.00347 0.00334 2.10699 A88 2.11892 -0.00014 -0.00051 -0.00005 -0.00057 2.11835 A89 2.06610 0.00023 -0.00023 -0.00790 -0.00812 2.05798 A90 2.09816 -0.00009 0.00074 0.00794 0.00869 2.10685 A91 1.86375 -0.00003 0.00155 -0.00261 -0.00106 1.86269 D1 -0.00018 0.00011 -0.00144 -0.00256 -0.00405 -0.00423 D2 -3.14077 0.00017 -0.00210 -0.00159 -0.00373 3.13868 D3 3.13553 -0.00009 -0.00130 -0.01763 -0.01900 3.11653 D4 -0.00506 -0.00003 -0.00196 -0.01666 -0.01869 -0.02375 D5 -0.00647 -0.00010 -0.00108 -0.01678 -0.01794 -0.02441 D6 3.13202 -0.00021 -0.00085 -0.02274 -0.02365 3.10836 D7 3.14100 0.00010 -0.00122 -0.00174 -0.00304 3.13796 D8 -0.00370 -0.00001 -0.00099 -0.00770 -0.00875 -0.01246 D9 0.00915 0.00013 0.00168 0.02434 0.02603 0.03518 D10 3.13982 0.00008 -0.00160 -0.00321 -0.00489 3.13492 D11 -3.13349 0.00006 0.00237 0.02333 0.02570 -3.10778 D12 -0.00282 0.00001 -0.00091 -0.00422 -0.00522 -0.00804 D13 0.00184 -0.00001 -0.00052 -0.00818 -0.00869 -0.00685 D14 -3.13602 -0.00010 0.00116 -0.00208 -0.00094 -3.13696 D15 -3.13872 0.00006 -0.00120 -0.00718 -0.00836 3.13610 D16 0.00661 -0.00003 0.00047 -0.00108 -0.00061 0.00599 D17 -0.01122 -0.00037 0.00060 -0.02626 -0.02571 -0.03693 D18 3.13206 0.00018 -0.00314 -0.01188 -0.01493 3.11713 D19 3.14075 -0.00032 0.00371 -0.00016 0.00339 -3.13905 D20 0.00084 0.00023 -0.00003 0.01423 0.01417 0.01501 D21 0.00439 0.00038 -0.00315 0.00647 0.00335 0.00774 D22 -3.11340 0.00053 -0.00075 0.03422 0.03321 -3.08019 D23 -3.13906 -0.00022 0.00096 -0.00936 -0.00824 3.13588 D24 0.02633 -0.00007 0.00336 0.01839 0.02162 0.04795 D25 -2.84990 0.00096 0.05715 0.58091 0.63808 -2.21182 D26 0.29350 0.00155 0.05314 0.59630 0.64941 0.94291 D27 0.00433 -0.00015 0.00341 0.01479 0.01825 0.02259 D28 -3.13403 -0.00004 0.00318 0.02100 0.02425 -3.10978 D29 3.12192 -0.00032 0.00097 -0.01357 -0.01280 3.10912 D30 -0.01644 -0.00021 0.00074 -0.00737 -0.00681 -0.02325 D31 3.13003 0.00007 -0.00081 0.00332 0.00250 3.13253 D32 -0.01376 0.00014 -0.00221 -0.00263 -0.00483 -0.01859 D33 -0.01474 -0.00004 -0.00058 -0.00279 -0.00338 -0.01812 D34 3.12465 0.00003 -0.00198 -0.00873 -0.01071 3.11394 D35 -3.13954 -0.00003 0.00125 0.00661 0.00789 -3.13166 D36 -0.00133 0.00005 -0.00026 0.00108 0.00081 -0.00052 D37 3.14014 0.00001 -0.00108 -0.00684 -0.00792 3.13222 D38 -0.00106 0.00003 -0.00075 -0.00395 -0.00470 -0.00576 D39 0.00187 -0.00007 0.00041 -0.00141 -0.00100 0.00087 D40 -3.13932 -0.00005 0.00074 0.00147 0.00222 -3.13711 D41 -3.10402 0.00012 0.01163 0.02081 0.03247 -3.07156 D42 0.03349 0.00079 -0.00840 0.04650 0.03808 0.07157 D43 3.14046 0.00004 -0.00098 -0.00399 -0.00497 3.13549 D44 -0.00462 0.00005 -0.00132 -0.00706 -0.00837 -0.01300 D45 0.00082 -0.00002 0.00026 0.00130 0.00157 0.00239 D46 3.13893 -0.00002 -0.00008 -0.00177 -0.00184 3.13709 D47 -3.14032 -0.00005 0.00107 0.00411 0.00520 -3.13512 D48 -0.00071 0.00002 -0.00020 -0.00126 -0.00146 -0.00217 D49 0.00031 -0.00001 0.00002 -0.00035 -0.00032 -0.00001 D50 3.14138 0.00000 -0.00037 -0.00293 -0.00329 3.13809 D51 0.00078 -0.00003 0.00022 -0.00048 -0.00026 0.00052 D52 -3.14157 -0.00001 0.00007 0.00055 0.00061 -3.14096 D53 -3.14035 -0.00004 0.00056 0.00180 0.00236 -3.13799 D54 0.00049 -0.00001 0.00041 0.00282 0.00324 0.00372 D55 3.14157 0.00001 0.00011 0.00129 0.00139 -3.14023 D56 0.00046 0.00000 0.00029 0.00192 0.00221 0.00267 D57 -0.00059 0.00002 -0.00032 -0.00149 -0.00181 -0.00240 D58 3.14149 0.00000 -0.00013 -0.00087 -0.00100 3.14049 D59 -0.00152 0.00006 -0.00036 0.00109 0.00073 -0.00080 D60 3.13967 0.00004 -0.00069 -0.00178 -0.00247 3.13721 D61 3.14094 0.00003 -0.00019 -0.00009 -0.00028 3.14066 D62 -0.00105 0.00001 -0.00052 -0.00295 -0.00347 -0.00452 D63 0.00008 -0.00001 -0.00016 -0.00190 -0.00207 -0.00198 D64 3.14151 -0.00001 -0.00020 -0.00244 -0.00265 3.13887 D65 3.14067 0.00003 -0.00036 -0.00055 -0.00091 3.13976 D66 -0.00108 0.00003 -0.00040 -0.00109 -0.00149 -0.00257 D67 -0.00055 0.00002 -0.00020 -0.00074 -0.00093 -0.00148 D68 3.14133 0.00001 0.00006 0.00052 0.00058 -3.14128 D69 -3.13869 0.00001 0.00014 0.00231 0.00246 -3.13623 D70 0.00318 0.00000 0.00039 0.00357 0.00397 0.00715 D71 0.00014 -0.00001 0.00009 0.00001 0.00009 0.00023 D72 -3.14105 -0.00001 0.00026 0.00104 0.00130 -3.13975 D73 3.14149 0.00000 -0.00013 -0.00108 -0.00121 3.14028 D74 0.00030 0.00000 0.00004 -0.00005 -0.00001 0.00030 D75 3.14143 0.00001 -0.00017 -0.00074 -0.00091 3.14052 D76 0.00004 0.00001 -0.00011 -0.00008 -0.00018 -0.00015 D77 0.00016 -0.00001 0.00013 0.00070 0.00082 0.00098 D78 -3.14123 0.00000 0.00019 0.00136 0.00155 -3.13968 D79 0.00034 0.00000 0.00006 0.00076 0.00082 0.00117 D80 3.14148 0.00000 -0.00013 -0.00041 -0.00053 3.14094 D81 -0.00055 0.00001 -0.00016 -0.00057 -0.00074 -0.00129 D82 3.14124 0.00000 -0.00012 -0.00083 -0.00096 3.14028 D83 3.14154 0.00001 0.00005 0.00069 0.00073 -3.14092 D84 0.00014 0.00000 0.00009 0.00043 0.00051 0.00065 D85 0.00015 -0.00001 0.00000 -0.00056 -0.00056 -0.00041 D86 -3.14081 -0.00002 0.00037 0.00171 0.00208 -3.13873 D87 3.14125 0.00001 -0.00019 -0.00120 -0.00139 3.13986 D88 0.00029 0.00000 0.00018 0.00108 0.00125 0.00154 D89 0.00043 -0.00001 0.00025 0.00147 0.00172 0.00215 D90 -3.14136 0.00000 0.00021 0.00198 0.00219 -3.13917 D91 3.14140 0.00000 -0.00012 -0.00079 -0.00091 3.14048 D92 -0.00039 0.00001 -0.00016 -0.00028 -0.00045 -0.00084 D93 -0.00053 0.00002 -0.00017 -0.00022 -0.00039 -0.00092 D94 3.14122 0.00002 -0.00013 0.00031 0.00018 3.14140 D95 3.14126 0.00001 -0.00012 -0.00073 -0.00085 3.14041 D96 -0.00017 0.00001 -0.00008 -0.00020 -0.00028 -0.00046 D97 -0.00037 0.00001 -0.00016 -0.00074 -0.00090 -0.00127 D98 3.14159 0.00000 -0.00002 0.00007 0.00004 -3.14155 D99 3.14103 0.00001 -0.00022 -0.00140 -0.00162 3.13941 D100 -0.00020 0.00000 -0.00009 -0.00059 -0.00067 -0.00087 D101 0.00011 0.00000 0.00004 0.00014 0.00018 0.00029 D102 3.14144 0.00000 -0.00021 -0.00149 -0.00170 3.13974 D103 3.14134 0.00000 -0.00010 -0.00067 -0.00077 3.14056 D104 -0.00051 0.00001 -0.00035 -0.00230 -0.00266 -0.00317 D105 0.00036 -0.00001 0.00013 0.00053 0.00066 0.00102 D106 -3.14144 0.00000 0.00009 0.00080 0.00088 -3.14055 D107 -3.14097 -0.00001 0.00038 0.00217 0.00255 -3.13842 D108 0.00042 -0.00001 0.00034 0.00243 0.00277 0.00319 D109 0.02517 -0.00011 -0.00780 0.10595 0.09815 0.12332 D110 -3.11849 -0.00014 -0.01321 0.10187 0.08868 -3.02981 D111 -3.11260 -0.00073 0.01096 0.08192 0.09285 -3.01974 D112 0.02693 -0.00076 0.00555 0.07784 0.08338 0.11031 D113 3.14139 -0.00023 -0.01001 -0.01603 -0.02599 3.11540 D114 -0.00224 -0.00028 -0.01621 -0.01803 -0.03420 -0.03644 D115 0.00184 -0.00020 -0.00466 -0.01200 -0.01666 -0.01481 D116 3.14140 -0.00025 -0.01086 -0.01400 -0.02487 3.11653 D117 -3.14092 0.00017 0.00713 0.00581 0.01300 -3.12792 D118 0.00187 0.00009 0.00542 0.00995 0.01541 0.01728 D119 -0.00134 0.00014 0.00186 0.00181 0.00367 0.00232 D120 3.14145 0.00006 0.00014 0.00596 0.00608 -3.13566 D121 -0.00081 0.00012 0.00431 0.01430 0.01859 0.01778 D122 3.13988 0.00007 -0.00023 0.00338 0.00320 -3.14011 D123 -3.14042 0.00017 0.01034 0.01625 0.02657 -3.11385 D124 0.00026 0.00012 0.00580 0.00533 0.01118 0.01144 D125 0.00169 -0.00047 -0.01927 -0.04029 -0.05955 -0.05786 D126 3.14126 -0.00052 -0.02544 -0.04229 -0.06774 3.07351 D127 -0.00078 0.00003 -0.00108 -0.00638 -0.00750 -0.00828 D128 3.14094 -0.00003 -0.00269 -0.01028 -0.01301 3.12792 D129 -3.14143 0.00008 0.00362 0.00496 0.00863 -3.13281 D130 0.00029 0.00003 0.00201 0.00105 0.00311 0.00340 D131 0.00130 -0.00009 -0.00177 -0.00391 -0.00568 -0.00438 D132 -3.14071 -0.00004 -0.00021 -0.00201 -0.00222 3.14026 D133 -3.14042 -0.00003 -0.00016 0.00001 -0.00015 -3.14056 D134 0.00076 0.00001 0.00140 0.00191 0.00332 0.00407 D135 -0.00022 0.00000 0.00135 0.00612 0.00748 0.00727 D136 3.14016 0.00009 0.00308 0.00189 0.00499 -3.13804 D137 -3.14139 -0.00004 -0.00022 0.00422 0.00400 -3.13738 D138 -0.00102 0.00004 0.00152 -0.00001 0.00151 0.00050 Item Value Threshold Converged? Maximum Force 0.004719 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 2.579172 0.001800 NO RMS Displacement 0.469626 0.001200 NO Predicted change in Energy=-9.711096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470982 0.299980 -0.017889 2 6 0 -1.096575 -1.048219 -0.071691 3 6 0 0.259772 -1.378091 -0.178516 4 6 0 1.244320 -0.381127 -0.189737 5 6 0 0.855892 0.967387 -0.137280 6 6 0 -0.499346 1.309581 -0.065186 7 6 0 -2.148278 -2.070926 -0.015293 8 7 0 2.575266 -0.812668 -0.269606 9 6 0 -0.956819 2.706532 -0.047844 10 7 0 -3.431889 -1.814722 0.090603 11 6 0 -4.052103 -3.050709 0.121562 12 6 0 -3.088023 -4.089847 0.029428 13 7 0 -1.877725 -3.430347 -0.056342 14 7 0 -0.087928 3.786989 -0.080056 15 6 0 -0.858099 4.934204 -0.059156 16 6 0 -2.195878 4.459740 -0.015921 17 7 0 -2.216636 3.076646 -0.011081 18 6 0 -5.408966 -3.369562 0.228509 19 6 0 -5.765058 -4.716415 0.237495 20 6 0 -4.796628 -5.731912 0.141895 21 6 0 -3.436205 -5.438731 0.036321 22 6 0 -0.546469 6.291647 -0.074553 23 6 0 -1.622235 7.180558 -0.043984 24 6 0 -2.953325 6.728668 -0.001395 25 6 0 -3.257236 5.369016 0.012532 26 6 0 3.480959 -0.437406 0.578056 27 6 0 4.861383 -0.822310 0.432240 28 6 0 5.305408 -1.509073 -0.737227 29 6 0 6.665583 -1.842552 -0.862759 30 6 0 7.556050 -1.524064 0.150815 31 6 0 7.131628 -0.857976 1.314256 32 6 0 5.798986 -0.512552 1.440216 33 8 0 4.461651 -1.854815 -1.712552 34 1 0 -2.518772 0.567622 0.041285 35 1 0 0.608394 -2.405199 -0.218074 36 1 0 1.623949 1.731079 -0.204998 37 1 0 -0.971179 -3.861937 -0.131094 38 1 0 0.917142 3.748659 -0.107068 39 1 0 -6.151768 -2.581745 0.300370 40 1 0 -6.812732 -4.990634 0.316935 41 1 0 -5.110912 -6.771481 0.149798 42 1 0 -2.698380 -6.232144 -0.036668 43 1 0 0.475770 6.656551 -0.109350 44 1 0 -1.421554 8.247924 -0.054722 45 1 0 -3.758792 7.456430 0.023059 46 1 0 -4.281232 5.011478 0.044372 47 1 0 3.230947 0.189040 1.443657 48 1 0 6.975609 -2.363131 -1.762672 49 1 0 8.601730 -1.800332 0.043658 50 1 0 7.842631 -0.618085 2.097405 51 1 0 5.440642 0.006525 2.327405 52 1 0 3.541140 -1.588440 -1.406885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0933536 0.0817232 0.0446249 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2825.4562486857 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.37991157 A.U. after 15 cycles Convg = 0.9481D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001872574 -0.000920966 -0.001153457 2 6 -0.000650491 -0.000555458 -0.000364246 3 6 0.000483819 0.000427533 -0.000321520 4 6 -0.007896077 0.005612214 -0.001570103 5 6 0.005454228 -0.001014122 0.004725331 6 6 -0.006062351 0.000227532 -0.001609541 7 6 0.004989123 -0.000085546 0.002102729 8 7 0.008083853 -0.001182180 -0.001828071 9 6 0.004254133 -0.000516362 0.002728621 10 7 -0.002896905 0.000257118 0.000454073 11 6 0.002126290 -0.000075747 0.000974171 12 6 -0.000075367 0.000001048 -0.002045392 13 7 -0.000909002 0.000020359 -0.001529429 14 7 -0.001530935 0.000386488 -0.000020734 15 6 -0.002155267 0.000027331 0.001572509 16 6 0.001552716 -0.000115487 0.001734577 17 7 -0.001006494 0.000357837 -0.002344918 18 6 -0.002975768 0.000103491 0.001460568 19 6 -0.000351812 -0.000164119 -0.003146225 20 6 0.002657423 -0.000266154 0.001865350 21 6 -0.003261278 0.000288257 0.001356528 22 6 -0.000309890 -0.000038178 -0.003669117 23 6 0.003072346 -0.000200599 0.000991404 24 6 -0.002692914 0.000336915 0.001757549 25 6 -0.000250520 -0.000000638 -0.003288590 26 6 -0.005484749 -0.002178627 -0.002988732 27 6 0.004776637 -0.001953757 0.003690918 28 6 0.001583866 0.003840862 0.000810085 29 6 -0.002764381 -0.000820850 -0.000735070 30 6 0.001547667 0.000689463 0.000160473 31 6 0.001168979 -0.001001136 0.001010977 32 6 -0.002812648 0.000143721 -0.002564865 33 8 -0.003654632 -0.000207770 -0.000662836 34 1 0.000287443 0.000221589 0.000293620 35 1 -0.001197631 -0.000552927 0.000049380 36 1 0.001095200 0.000757733 0.000847137 37 1 0.000003439 -0.000129247 -0.000167797 38 1 0.000452709 -0.000083128 -0.000050784 39 1 0.000099404 -0.000012357 0.000168343 40 1 0.000076339 0.000083956 0.000117814 41 1 -0.000180136 0.000051583 -0.000276504 42 1 0.000575901 -0.000018765 -0.000487721 43 1 -0.000076136 0.000056334 0.000858413 44 1 -0.000313798 0.000040282 0.000045457 45 1 0.000112203 -0.000134202 -0.000003494 46 1 0.000151718 0.000025572 -0.000102491 47 1 -0.001771455 0.000060422 -0.000641571 48 1 0.001008998 0.000408919 0.000144441 49 1 -0.000196020 -0.000057669 -0.000272080 50 1 -0.000131306 0.000134105 -0.000044184 51 1 0.001091400 -0.000166714 0.000438402 52 1 0.003029552 -0.002107959 0.001530606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008083853 RMS 0.002006301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009340946 RMS 0.001441907 Search for a local minimum. Step number 7 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 DE= 1.46D-03 DEPred=-9.71D-04 R=-1.50D+00 Trust test=-1.50D+00 RLast= 9.43D-01 DXMaxT set to 3.84D-01 ITU= -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.67833. Iteration 1 RMS(Cart)= 0.11722268 RMS(Int)= 0.02648303 Iteration 2 RMS(Cart)= 0.13249665 RMS(Int)= 0.01329169 Iteration 3 RMS(Cart)= 0.08330363 RMS(Int)= 0.00291832 Iteration 4 RMS(Cart)= 0.00531518 RMS(Int)= 0.00001106 Iteration 5 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000830 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64610 0.00111 -0.00055 0.00000 -0.00055 2.64555 R2 2.64940 -0.00143 -0.00006 0.00000 -0.00006 2.64934 R3 2.04667 -0.00038 -0.00027 0.00000 -0.00027 2.04640 R4 2.64555 0.00060 0.00124 0.00000 0.00124 2.64680 R5 2.77422 0.00053 -0.00016 0.00000 -0.00016 2.77406 R6 2.64791 0.00048 0.00000 0.00000 0.00000 2.64791 R7 2.05107 -0.00003 -0.00017 0.00000 -0.00017 2.05090 R8 2.65378 -0.00452 -0.00045 0.00000 -0.00045 2.65333 R9 2.64833 0.00384 0.00994 0.00000 0.00994 2.65827 R10 2.64492 0.00316 0.00180 0.00000 0.00180 2.64671 R11 2.05079 0.00045 -0.00071 0.00000 -0.00071 2.05008 R12 2.77800 -0.00029 -0.00143 0.00000 -0.00143 2.77657 R13 2.48160 0.00300 0.00468 0.00000 0.00468 2.48628 R14 2.62046 -0.00108 -0.00264 0.00000 -0.00265 2.61782 R15 2.44910 -0.00406 -0.00216 0.00000 -0.00216 2.44694 R16 2.62080 -0.00088 -0.00210 0.00000 -0.00210 2.61869 R17 2.48229 0.00256 0.00410 0.00000 0.00410 2.48639 R18 2.61390 -0.00013 -0.00168 0.00000 -0.00168 2.61222 R19 2.68431 -0.00155 -0.00368 0.00000 -0.00368 2.68063 R20 2.64169 0.00216 0.00458 0.00000 0.00458 2.64627 R21 2.60968 0.00101 0.00108 0.00000 0.00108 2.61076 R22 2.63260 0.00143 0.00320 0.00000 0.00320 2.63580 R23 1.90261 -0.00010 0.00085 0.00000 0.00085 1.90346 R24 2.61145 0.00034 0.00064 0.00000 0.00064 2.61209 R25 1.90137 0.00042 0.00123 0.00000 0.00123 1.90260 R26 2.68357 -0.00135 -0.00367 0.00000 -0.00367 2.67990 R27 2.63208 0.00160 0.00338 0.00000 0.00338 2.63547 R28 2.61398 -0.00033 -0.00187 0.00000 -0.00187 2.61211 R29 2.64161 0.00208 0.00448 0.00000 0.00448 2.64609 R30 2.63269 -0.00170 -0.00386 0.00000 -0.00386 2.62883 R31 2.05066 -0.00020 -0.00001 0.00000 -0.00001 2.05065 R32 2.65789 0.00176 0.00457 0.00000 0.00457 2.66246 R33 2.05201 -0.00007 0.00005 0.00000 0.00005 2.05206 R34 2.63741 -0.00151 -0.00381 0.00000 -0.00381 2.63360 R35 2.05237 -0.00014 -0.00009 0.00000 -0.00009 2.05228 R36 2.05209 -0.00016 -0.00004 0.00000 -0.00004 2.05205 R37 2.63776 -0.00163 -0.00391 0.00000 -0.00391 2.63384 R38 2.05219 -0.00015 -0.00001 0.00000 -0.00001 2.05218 R39 2.65762 0.00181 0.00460 0.00000 0.00460 2.66222 R40 2.05247 -0.00018 -0.00015 0.00000 -0.00015 2.05232 R41 2.63290 -0.00168 -0.00387 0.00000 -0.00386 2.62904 R42 2.05191 -0.00006 0.00007 0.00000 0.00007 2.05197 R43 2.05052 -0.00016 0.00001 0.00000 0.00001 2.05053 R44 2.72211 0.00587 0.00794 0.00000 0.00794 2.73005 R45 2.07372 0.00056 -0.00089 0.00000 -0.00089 2.07283 R46 2.69672 0.00039 -0.00290 0.00000 -0.00290 2.69382 R47 2.66650 -0.00014 -0.00073 0.00000 -0.00073 2.66577 R48 2.65709 -0.00051 -0.00311 0.00000 -0.00311 2.65398 R49 2.52313 0.00219 0.00565 0.00000 0.00565 2.52878 R50 2.61964 0.00046 0.00294 0.00000 0.00294 2.62258 R51 2.05012 -0.00011 -0.00027 0.00000 -0.00027 2.04986 R52 2.65733 -0.00114 -0.00289 0.00000 -0.00289 2.65444 R53 2.05386 -0.00030 -0.00034 0.00000 -0.00034 2.05351 R54 2.61242 0.00125 0.00327 0.00000 0.00327 2.61569 R55 2.04963 0.00000 0.00029 0.00000 0.00029 2.04993 R56 2.05707 -0.00058 -0.00082 0.00000 -0.00082 2.05625 R57 1.90078 -0.00387 -0.01111 0.00000 -0.01111 1.88966 A1 2.10220 0.00028 0.00001 0.00000 0.00002 2.10222 A2 2.09291 -0.00026 -0.00077 0.00000 -0.00077 2.09214 A3 2.08790 -0.00002 0.00088 0.00000 0.00088 2.08878 A4 2.08157 -0.00002 -0.00120 0.00000 -0.00119 2.08038 A5 2.06885 0.00048 0.00194 0.00000 0.00194 2.07078 A6 2.13277 -0.00046 -0.00074 0.00000 -0.00074 2.13202 A7 2.11030 -0.00112 0.00344 0.00000 0.00347 2.11377 A8 2.13761 -0.00061 -0.00561 0.00000 -0.00559 2.13203 A9 2.03457 0.00175 0.00262 0.00000 0.00264 2.03721 A10 2.08126 0.00147 -0.00361 0.00000 -0.00361 2.07765 A11 2.03607 0.00786 -0.01049 0.00000 -0.01048 2.02558 A12 2.16579 -0.00934 0.01415 0.00000 0.01415 2.17994 A13 2.09962 0.00026 0.00225 0.00000 0.00228 2.10190 A14 2.06879 -0.00138 0.00943 0.00000 0.00946 2.07825 A15 2.11350 0.00114 -0.01099 0.00000 -0.01095 2.10255 A16 2.09063 -0.00086 -0.00039 0.00000 -0.00038 2.09024 A17 2.05809 0.00197 0.00333 0.00000 0.00333 2.06142 A18 2.13443 -0.00111 -0.00293 0.00000 -0.00293 2.13151 A19 2.17418 0.00051 -0.00038 0.00000 -0.00038 2.17380 A20 2.14365 0.00143 0.00429 0.00000 0.00430 2.14794 A21 1.96531 -0.00194 -0.00388 0.00000 -0.00388 1.96143 A22 2.13797 -0.00923 0.01495 0.00000 0.01495 2.15291 A23 2.14728 0.00085 0.00390 0.00000 0.00390 2.15118 A24 2.17310 0.00053 -0.00054 0.00000 -0.00054 2.17255 A25 1.96277 -0.00138 -0.00333 0.00000 -0.00333 1.95944 A26 1.83978 0.00097 0.00204 0.00000 0.00204 1.84182 A27 1.92613 -0.00038 -0.00056 0.00000 -0.00056 1.92557 A28 2.26626 0.00033 0.00115 0.00000 0.00115 2.26741 A29 2.09079 0.00006 -0.00059 0.00000 -0.00059 2.09020 A30 1.82295 0.00043 0.00058 0.00000 0.00058 1.82353 A31 2.13930 -0.00031 0.00032 0.00000 0.00032 2.13962 A32 2.32094 -0.00012 -0.00090 0.00000 -0.00090 2.32004 A33 1.87060 0.00093 0.00183 0.00000 0.00183 1.87243 A34 2.21194 -0.00060 -0.00099 0.00000 -0.00099 2.21095 A35 2.20064 -0.00033 -0.00084 0.00000 -0.00084 2.19980 A36 1.87258 0.00050 0.00112 0.00000 0.00112 1.87371 A37 2.21028 -0.00008 0.00140 0.00000 0.00140 2.21168 A38 2.20030 -0.00042 -0.00251 0.00000 -0.00251 2.19779 A39 1.82153 0.00063 0.00102 0.00000 0.00102 1.82255 A40 2.32431 -0.00068 -0.00257 0.00000 -0.00257 2.32174 A41 2.13735 0.00005 0.00155 0.00000 0.00155 2.13890 A42 1.92657 -0.00033 -0.00064 0.00000 -0.00064 1.92593 A43 2.09272 -0.00030 -0.00163 0.00000 -0.00163 2.09109 A44 2.26390 0.00063 0.00227 0.00000 0.00227 2.26617 A45 1.84132 0.00058 0.00183 0.00000 0.00183 1.84315 A46 2.05906 0.00005 0.00017 0.00000 0.00017 2.05923 A47 2.09888 -0.00003 -0.00118 0.00000 -0.00118 2.09770 A48 2.12524 -0.00002 0.00101 0.00000 0.00101 2.12626 A49 2.11949 -0.00013 0.00013 0.00000 0.00013 2.11962 A50 2.08428 0.00018 0.00190 0.00000 0.00190 2.08618 A51 2.07940 -0.00005 -0.00202 0.00000 -0.00202 2.07738 A52 2.12308 -0.00002 -0.00050 0.00000 -0.00050 2.12258 A53 2.08444 -0.00030 -0.00261 0.00000 -0.00261 2.08182 A54 2.07567 0.00032 0.00312 0.00000 0.00312 2.07879 A55 2.03464 0.00036 0.00048 0.00000 0.00048 2.03512 A56 2.13802 -0.00094 -0.00513 0.00000 -0.00513 2.13289 A57 2.11052 0.00058 0.00466 0.00000 0.00466 2.11518 A58 2.03529 0.00022 0.00004 0.00000 0.00004 2.03533 A59 2.13938 -0.00098 -0.00563 0.00000 -0.00563 2.13375 A60 2.10852 0.00076 0.00560 0.00000 0.00560 2.11411 A61 2.12408 -0.00020 -0.00111 0.00000 -0.00111 2.12298 A62 2.07512 0.00037 0.00347 0.00000 0.00347 2.07859 A63 2.08398 -0.00017 -0.00236 0.00000 -0.00236 2.08162 A64 2.11803 0.00016 0.00094 0.00000 0.00094 2.11897 A65 2.07994 -0.00018 -0.00229 0.00000 -0.00229 2.07765 A66 2.08522 0.00003 0.00135 0.00000 0.00135 2.08657 A67 2.05890 0.00007 0.00021 0.00000 0.00022 2.05911 A68 2.09761 0.00005 -0.00040 0.00000 -0.00040 2.09721 A69 2.12668 -0.00013 0.00018 0.00000 0.00018 2.12686 A70 2.12483 0.00500 0.00362 0.00000 0.00362 2.12844 A71 2.11999 -0.00435 0.00958 0.00000 0.00959 2.12958 A72 2.03837 -0.00065 -0.01321 0.00000 -0.01320 2.02516 A73 2.10566 0.00429 0.00675 0.00000 0.00675 2.11242 A74 2.10110 -0.00371 -0.00495 0.00000 -0.00495 2.09616 A75 2.07636 -0.00058 -0.00177 0.00000 -0.00176 2.07460 A76 2.08093 0.00000 0.00226 0.00000 0.00227 2.08320 A77 2.12542 0.00233 -0.00061 0.00000 -0.00061 2.12481 A78 2.07679 -0.00233 -0.00163 0.00000 -0.00163 2.07517 A79 2.09627 0.00075 0.00096 0.00000 0.00097 2.09724 A80 2.05365 0.00074 0.00513 0.00000 0.00513 2.05878 A81 2.13315 -0.00149 -0.00600 0.00000 -0.00600 2.12716 A82 2.11751 -0.00062 -0.00256 0.00000 -0.00256 2.11496 A83 2.08006 0.00029 0.00049 0.00000 0.00049 2.08055 A84 2.08560 0.00033 0.00208 0.00000 0.00208 2.08768 A85 2.07681 0.00018 0.00081 0.00000 0.00081 2.07762 A86 2.09938 0.00009 0.00146 0.00000 0.00146 2.10084 A87 2.10699 -0.00027 -0.00227 0.00000 -0.00227 2.10472 A88 2.11835 0.00026 0.00039 0.00000 0.00039 2.11874 A89 2.05798 0.00092 0.00551 0.00000 0.00550 2.06349 A90 2.10685 -0.00119 -0.00589 0.00000 -0.00589 2.10095 A91 1.86269 0.00137 0.00072 0.00000 0.00072 1.86341 D1 -0.00423 0.00013 0.00275 0.00000 0.00276 -0.00148 D2 3.13868 0.00021 0.00253 0.00000 0.00254 3.14122 D3 3.11653 0.00033 0.01289 0.00000 0.01290 3.12943 D4 -0.02375 0.00041 0.01267 0.00000 0.01269 -0.01106 D5 -0.02441 0.00027 0.01217 0.00000 0.01218 -0.01222 D6 3.10836 0.00042 0.01604 0.00000 0.01606 3.12442 D7 3.13796 0.00007 0.00206 0.00000 0.00208 3.14003 D8 -0.01246 0.00023 0.00594 0.00000 0.00595 -0.00651 D9 0.03518 -0.00038 -0.01766 0.00000 -0.01766 0.01752 D10 3.13492 0.00045 0.00332 0.00000 0.00334 3.13826 D11 -3.10778 -0.00046 -0.01744 0.00000 -0.01744 -3.12522 D12 -0.00804 0.00037 0.00354 0.00000 0.00356 -0.00448 D13 -0.00685 0.00004 0.00589 0.00000 0.00589 -0.00096 D14 -3.13696 -0.00021 0.00064 0.00000 0.00064 -3.13632 D15 3.13610 0.00012 0.00567 0.00000 0.00567 -3.14141 D16 0.00599 -0.00013 0.00042 0.00000 0.00042 0.00641 D17 -0.03693 0.00019 0.01744 0.00000 0.01745 -0.01948 D18 3.11713 0.00098 0.01012 0.00000 0.01011 3.12724 D19 -3.13905 -0.00054 -0.00230 0.00000 -0.00226 -3.14131 D20 0.01501 0.00026 -0.00961 0.00000 -0.00960 0.00541 D21 0.00774 0.00022 -0.00227 0.00000 -0.00228 0.00546 D22 -3.08019 -0.00039 -0.02253 0.00000 -0.02248 -3.10266 D23 3.13588 -0.00050 0.00559 0.00000 0.00556 3.14144 D24 0.04795 -0.00110 -0.01466 0.00000 -0.01463 0.03331 D25 -2.21182 -0.00396 -0.43283 0.00000 -0.43284 -2.64466 D26 0.94291 -0.00322 -0.44052 0.00000 -0.44051 0.50240 D27 0.02259 -0.00043 -0.01238 0.00000 -0.01239 0.01019 D28 -3.10978 -0.00060 -0.01645 0.00000 -0.01646 -3.12625 D29 3.10912 0.00012 0.00868 0.00000 0.00872 3.11785 D30 -0.02325 -0.00006 0.00462 0.00000 0.00466 -0.01859 D31 3.13253 -0.00012 -0.00169 0.00000 -0.00169 3.13084 D32 -0.01859 0.00016 0.00328 0.00000 0.00328 -0.01531 D33 -0.01812 0.00004 0.00229 0.00000 0.00229 -0.01583 D34 3.11394 0.00032 0.00726 0.00000 0.00726 3.12120 D35 -3.13166 -0.00028 -0.00535 0.00000 -0.00535 -3.13701 D36 -0.00052 -0.00003 -0.00055 0.00000 -0.00055 -0.00107 D37 3.13222 0.00024 0.00537 0.00000 0.00537 3.13759 D38 -0.00576 0.00013 0.00319 0.00000 0.00319 -0.00257 D39 0.00087 0.00000 0.00068 0.00000 0.00068 0.00155 D40 -3.13711 -0.00011 -0.00150 0.00000 -0.00150 -3.13861 D41 -3.07156 -0.00214 -0.02202 0.00000 -0.02203 -3.09359 D42 0.07157 -0.00233 -0.02583 0.00000 -0.02583 0.04575 D43 3.13549 0.00017 0.00337 0.00000 0.00337 3.13886 D44 -0.01300 0.00018 0.00568 0.00000 0.00568 -0.00732 D45 0.00239 -0.00008 -0.00106 0.00000 -0.00106 0.00133 D46 3.13709 -0.00007 0.00125 0.00000 0.00124 3.13833 D47 -3.13512 -0.00018 -0.00353 0.00000 -0.00353 -3.13866 D48 -0.00217 0.00007 0.00099 0.00000 0.00099 -0.00118 D49 -0.00001 0.00005 0.00022 0.00000 0.00022 0.00020 D50 3.13809 0.00012 0.00223 0.00000 0.00223 3.14032 D51 0.00052 -0.00004 0.00018 0.00000 0.00018 0.00070 D52 -3.14096 0.00000 -0.00041 0.00000 -0.00041 -3.14137 D53 -3.13799 -0.00011 -0.00160 0.00000 -0.00160 -3.13959 D54 0.00372 -0.00007 -0.00220 0.00000 -0.00220 0.00153 D55 -3.14023 -0.00003 -0.00095 0.00000 -0.00095 -3.14117 D56 0.00267 -0.00005 -0.00150 0.00000 -0.00150 0.00117 D57 -0.00240 0.00005 0.00123 0.00000 0.00123 -0.00117 D58 3.14049 0.00003 0.00068 0.00000 0.00068 3.14117 D59 -0.00080 0.00002 -0.00049 0.00000 -0.00049 -0.00129 D60 3.13721 0.00013 0.00167 0.00000 0.00167 3.13888 D61 3.14066 -0.00002 0.00019 0.00000 0.00019 3.14085 D62 -0.00452 0.00009 0.00236 0.00000 0.00236 -0.00216 D63 -0.00198 0.00003 0.00140 0.00000 0.00140 -0.00058 D64 3.13887 0.00003 0.00180 0.00000 0.00180 3.14066 D65 3.13976 0.00008 0.00062 0.00000 0.00062 3.14038 D66 -0.00257 0.00008 0.00101 0.00000 0.00101 -0.00156 D67 -0.00148 0.00005 0.00063 0.00000 0.00063 -0.00085 D68 -3.14128 0.00000 -0.00039 0.00000 -0.00039 3.14151 D69 -3.13623 0.00003 -0.00167 0.00000 -0.00167 -3.13790 D70 0.00715 -0.00001 -0.00269 0.00000 -0.00270 0.00446 D71 0.00023 -0.00001 -0.00006 0.00000 -0.00006 0.00017 D72 -3.13975 -0.00005 -0.00088 0.00000 -0.00088 -3.14063 D73 3.14028 0.00003 0.00082 0.00000 0.00082 3.14110 D74 0.00030 -0.00001 0.00000 0.00000 0.00000 0.00030 D75 3.14052 0.00003 0.00062 0.00000 0.00062 3.14114 D76 -0.00015 0.00002 0.00012 0.00000 0.00012 -0.00002 D77 0.00098 -0.00002 -0.00056 0.00000 -0.00056 0.00043 D78 -3.13968 -0.00003 -0.00105 0.00000 -0.00105 -3.14074 D79 0.00117 -0.00004 -0.00056 0.00000 -0.00056 0.00061 D80 3.14094 0.00000 0.00036 0.00000 0.00036 3.14130 D81 -0.00129 0.00003 0.00050 0.00000 0.00050 -0.00079 D82 3.14028 0.00002 0.00065 0.00000 0.00065 3.14093 D83 -3.14092 -0.00001 -0.00049 0.00000 -0.00049 -3.14141 D84 0.00065 -0.00002 -0.00035 0.00000 -0.00034 0.00031 D85 -0.00041 0.00001 0.00038 0.00000 0.00038 -0.00003 D86 -3.13873 -0.00007 -0.00141 0.00000 -0.00141 -3.14014 D87 3.13986 0.00003 0.00094 0.00000 0.00094 3.14080 D88 0.00154 -0.00005 -0.00085 0.00000 -0.00085 0.00069 D89 0.00215 -0.00005 -0.00117 0.00000 -0.00117 0.00098 D90 -3.13917 -0.00004 -0.00148 0.00000 -0.00149 -3.14066 D91 3.14048 0.00002 0.00062 0.00000 0.00062 3.14110 D92 -0.00084 0.00003 0.00030 0.00000 0.00030 -0.00054 D93 -0.00092 0.00003 0.00026 0.00000 0.00026 -0.00066 D94 3.14140 0.00003 -0.00012 0.00000 -0.00012 3.14128 D95 3.14041 0.00002 0.00058 0.00000 0.00058 3.14098 D96 -0.00046 0.00002 0.00019 0.00000 0.00019 -0.00026 D97 -0.00127 0.00003 0.00061 0.00000 0.00061 -0.00066 D98 -3.14155 0.00001 -0.00003 0.00000 -0.00003 -3.14158 D99 3.13941 0.00004 0.00110 0.00000 0.00110 3.14051 D100 -0.00087 0.00002 0.00046 0.00000 0.00046 -0.00041 D101 0.00029 -0.00001 -0.00012 0.00000 -0.00012 0.00017 D102 3.13974 0.00004 0.00116 0.00000 0.00116 3.14090 D103 3.14056 0.00001 0.00053 0.00000 0.00053 3.14109 D104 -0.00317 0.00006 0.00180 0.00000 0.00180 -0.00137 D105 0.00102 -0.00002 -0.00045 0.00000 -0.00045 0.00057 D106 -3.14055 -0.00001 -0.00060 0.00000 -0.00060 -3.14115 D107 -3.13842 -0.00007 -0.00173 0.00000 -0.00173 -3.14015 D108 0.00319 -0.00006 -0.00188 0.00000 -0.00188 0.00131 D109 0.12332 -0.00162 -0.06658 0.00000 -0.06658 0.05674 D110 -3.02981 -0.00154 -0.06015 0.00000 -0.06016 -3.08997 D111 -3.01974 -0.00144 -0.06299 0.00000 -0.06298 -3.08272 D112 0.11031 -0.00136 -0.05656 0.00000 -0.05656 0.05375 D113 3.11540 -0.00006 0.01763 0.00000 0.01762 3.13302 D114 -0.03644 0.00019 0.02320 0.00000 0.02319 -0.01325 D115 -0.01481 -0.00011 0.01130 0.00000 0.01130 -0.00352 D116 3.11653 0.00013 0.01687 0.00000 0.01687 3.13340 D117 -3.12792 0.00006 -0.00882 0.00000 -0.00883 -3.13675 D118 0.01728 -0.00010 -0.01045 0.00000 -0.01046 0.00682 D119 0.00232 0.00016 -0.00249 0.00000 -0.00249 -0.00016 D120 -3.13566 0.00000 -0.00412 0.00000 -0.00412 -3.13978 D121 0.01778 -0.00003 -0.01261 0.00000 -0.01261 0.00518 D122 -3.14011 0.00015 -0.00217 0.00000 -0.00218 3.14089 D123 -3.11385 -0.00029 -0.01802 0.00000 -0.01802 -3.13187 D124 0.01144 -0.00011 -0.00758 0.00000 -0.00759 0.00385 D125 -0.05786 0.00049 0.04039 0.00000 0.04039 -0.01747 D126 3.07351 0.00074 0.04595 0.00000 0.04596 3.11947 D127 -0.00828 0.00013 0.00508 0.00000 0.00509 -0.00319 D128 3.12792 0.00016 0.00883 0.00000 0.00884 3.13676 D129 -3.13281 -0.00007 -0.00585 0.00000 -0.00586 -3.13867 D130 0.00340 -0.00005 -0.00211 0.00000 -0.00212 0.00128 D131 -0.00438 -0.00008 0.00385 0.00000 0.00385 -0.00052 D132 3.14026 -0.00006 0.00151 0.00000 0.00151 -3.14142 D133 -3.14056 -0.00011 0.00010 0.00000 0.00010 -3.14047 D134 0.00407 -0.00008 -0.00225 0.00000 -0.00225 0.00182 D135 0.00727 -0.00007 -0.00507 0.00000 -0.00508 0.00219 D136 -3.13804 0.00010 -0.00338 0.00000 -0.00339 -3.14143 D137 -3.13738 -0.00009 -0.00272 0.00000 -0.00272 -3.14010 D138 0.00050 0.00008 -0.00103 0.00000 -0.00103 -0.00053 Item Value Threshold Converged? Maximum Force 0.009341 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 1.578319 0.001800 NO RMS Displacement 0.322762 0.001200 NO Predicted change in Energy=-6.288285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463101 0.375444 -0.006622 2 6 0 -1.162263 -0.991718 -0.023070 3 6 0 0.177731 -1.395854 -0.076373 4 6 0 1.217193 -0.456354 -0.092292 5 6 0 0.900016 0.911359 -0.077790 6 6 0 -0.436246 1.329327 -0.041250 7 6 0 -2.268276 -1.956200 0.014947 8 7 0 2.522469 -0.979535 -0.128691 9 6 0 -0.810901 2.750052 -0.044117 10 7 0 -3.541766 -1.629511 0.065147 11 6 0 -4.230422 -2.827781 0.092249 12 6 0 -3.323721 -3.918127 0.056753 13 7 0 -2.075470 -3.327993 0.008675 14 7 0 0.115734 3.780219 -0.064379 15 6 0 -0.589371 4.969110 -0.064444 16 6 0 -1.950758 4.572422 -0.044606 17 7 0 -2.049527 3.193736 -0.032936 18 6 0 -5.608335 -3.071134 0.147913 19 6 0 -6.037355 -4.394335 0.164931 20 6 0 -5.121660 -5.464449 0.127598 21 6 0 -3.746111 -5.247340 0.073156 22 6 0 -0.197978 6.307601 -0.080010 23 6 0 -1.218636 7.256718 -0.074644 24 6 0 -2.576433 6.881636 -0.055300 25 6 0 -2.958972 5.544117 -0.040470 26 6 0 3.549168 -0.366749 0.368357 27 6 0 4.885687 -0.904978 0.262852 28 6 0 5.138443 -2.108584 -0.457930 29 6 0 6.453018 -2.594798 -0.546811 30 6 0 7.492533 -1.910783 0.067640 31 6 0 7.259845 -0.724881 0.783595 32 6 0 5.967858 -0.236239 0.872501 33 8 0 4.153877 -2.794298 -1.050497 34 1 0 -2.495762 0.700129 0.023073 35 1 0 0.465431 -2.442252 -0.088123 36 1 0 1.702900 1.639278 -0.126985 37 1 0 -1.192311 -3.811299 -0.023470 38 1 0 1.118278 3.688018 -0.073131 39 1 0 -6.308164 -2.242259 0.175720 40 1 0 -7.100449 -4.611795 0.206499 41 1 0 -5.495392 -6.484041 0.141572 42 1 0 -3.046460 -6.077318 0.044910 43 1 0 0.846070 6.605992 -0.095964 44 1 0 -0.959214 8.311256 -0.086302 45 1 0 -3.337280 7.656352 -0.051140 46 1 0 -4.002485 5.246966 -0.025941 47 1 0 3.456402 0.592347 0.892478 48 1 0 6.619395 -3.512818 -1.100175 49 1 0 8.503042 -2.303367 -0.007251 50 1 0 8.082221 -0.200735 1.258677 51 1 0 5.762910 0.680599 1.421512 52 1 0 3.304062 -2.303974 -0.857285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0935256 0.0821724 0.0441324 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4889222256 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38178143 A.U. after 15 cycles Convg = 0.9102D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996197 -0.000178934 -0.000562623 2 6 -0.000038670 0.000006975 0.000065987 3 6 0.000001657 -0.000398827 -0.000076014 4 6 -0.001476471 0.003844696 -0.000092337 5 6 0.002573350 -0.000781027 0.001912723 6 6 -0.002820468 0.000463467 -0.000879236 7 6 0.001659531 0.000236800 0.000950333 8 7 0.001559996 -0.001800900 -0.001499328 9 6 0.001499070 -0.000413546 0.000802168 10 7 -0.001056489 -0.000022027 -0.000166118 11 6 0.001112915 -0.000020835 0.000466345 12 6 0.000207389 0.000037880 -0.000783529 13 7 -0.000257109 -0.000110178 -0.000225190 14 7 -0.000148978 0.000162655 -0.000173137 15 6 -0.000735028 -0.000038692 0.000843305 16 6 0.000807955 -0.000022305 0.000802187 17 7 -0.000573133 0.000177271 -0.000681608 18 6 -0.001229144 -0.000036127 0.000428177 19 6 -0.000160084 -0.000075764 -0.001198817 20 6 0.001071769 -0.000019434 0.000776448 21 6 -0.001331595 0.000059418 0.000606799 22 6 -0.000069251 0.000003883 -0.001513622 23 6 0.001190347 -0.000037077 0.000376080 24 6 -0.001063501 0.000089631 0.000624287 25 6 -0.000194964 0.000025789 -0.001271457 26 6 -0.001725109 -0.001129004 -0.001413261 27 6 0.001708018 -0.000670753 0.001518790 28 6 0.000417621 0.001104952 0.000060345 29 6 -0.001040560 -0.000025265 -0.000256788 30 6 0.000581906 -0.000164799 0.000402990 31 6 0.000155795 -0.000144832 0.000246617 32 6 -0.001097817 0.000027170 -0.001189186 33 8 -0.000270599 -0.000167212 0.000128379 34 1 0.000151345 -0.000089423 0.000108108 35 1 -0.000428341 -0.000306099 -0.000016570 36 1 0.000909378 -0.000529312 0.000729958 37 1 -0.000283208 -0.000075930 -0.000256285 38 1 -0.000189262 -0.000061622 -0.000211799 39 1 0.000051264 -0.000002575 0.000175706 40 1 0.000098054 0.000040870 -0.000019902 41 1 0.000028989 0.000006240 -0.000142034 42 1 0.000167753 -0.000002949 -0.000214200 43 1 -0.000086787 0.000013408 0.000298573 44 1 -0.000093832 0.000010947 0.000115874 45 1 0.000034659 -0.000055848 0.000091355 46 1 0.000147068 0.000010196 -0.000076080 47 1 -0.001676804 0.001273040 -0.000393625 48 1 0.000471266 0.000057036 -0.000007080 49 1 -0.000186988 -0.000041944 -0.000157831 50 1 -0.000097611 0.000039094 -0.000025224 51 1 0.000452057 -0.000079332 0.000317555 52 1 0.000276457 -0.000188848 0.000653791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003844696 RMS 0.000800767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007336281 RMS 0.000755554 Search for a local minimum. Step number 8 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 6 8 ITU= 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01155 0.01159 0.01429 0.01748 Eigenvalues --- 0.01768 0.01786 0.01789 0.01797 0.01912 Eigenvalues --- 0.01914 0.01919 0.01933 0.01939 0.01978 Eigenvalues --- 0.01988 0.01989 0.02007 0.02016 0.02020 Eigenvalues --- 0.02024 0.02032 0.02034 0.02036 0.02038 Eigenvalues --- 0.02044 0.02052 0.02065 0.02072 0.02072 Eigenvalues --- 0.02076 0.02089 0.02104 0.02112 0.02113 Eigenvalues --- 0.02114 0.02124 0.02156 0.02156 0.02159 Eigenvalues --- 0.02160 0.02176 0.02217 0.02218 0.02282 Eigenvalues --- 0.02286 0.02430 0.03285 0.07213 0.13530 Eigenvalues --- 0.15994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16070 0.16354 0.16398 0.21465 0.22000 Eigenvalues --- 0.22001 0.22354 0.22588 0.22591 0.22670 Eigenvalues --- 0.23192 0.23484 0.23521 0.23659 0.23779 Eigenvalues --- 0.24024 0.24465 0.24576 0.24634 0.24988 Eigenvalues --- 0.25000 0.25000 0.25001 0.25009 0.25117 Eigenvalues --- 0.28368 0.29255 0.33372 0.33390 0.33393 Eigenvalues --- 0.33407 0.33415 0.33438 0.33459 0.33476 Eigenvalues --- 0.33534 0.33550 0.33594 0.33629 0.33648 Eigenvalues --- 0.33802 0.33951 0.34224 0.34253 0.35706 Eigenvalues --- 0.35841 0.38153 0.38251 0.38641 0.39989 Eigenvalues --- 0.40620 0.40643 0.40747 0.40982 0.41349 Eigenvalues --- 0.41475 0.42095 0.42106 0.42308 0.42930 Eigenvalues --- 0.43944 0.44419 0.44715 0.44825 0.45167 Eigenvalues --- 0.45277 0.45348 0.45812 0.46092 0.46650 Eigenvalues --- 0.47221 0.47449 0.47507 0.48291 0.48739 Eigenvalues --- 0.49516 0.49579 0.50039 0.52356 0.53269 Eigenvalues --- 0.54212 0.57884 0.60112 0.66866 0.73203 RFO step: Lambda=-4.98378391D-04 EMin= 4.43553448D-03 Quartic linear search produced a step of 0.09123. Iteration 1 RMS(Cart)= 0.06432002 RMS(Int)= 0.00138506 Iteration 2 RMS(Cart)= 0.00319766 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00001660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 0.00079 0.00002 0.00123 0.00125 2.64680 R2 2.64934 -0.00058 0.00000 -0.00114 -0.00114 2.64821 R3 2.04640 -0.00019 0.00001 -0.00006 -0.00004 2.04636 R4 2.64680 -0.00010 -0.00005 -0.00038 -0.00044 2.64636 R5 2.77406 0.00013 0.00001 0.00013 0.00014 2.77420 R6 2.64791 -0.00013 0.00000 -0.00013 -0.00013 2.64778 R7 2.05090 -0.00004 0.00001 0.00009 0.00010 2.05101 R8 2.65333 -0.00219 0.00002 -0.00289 -0.00287 2.65047 R9 2.65827 -0.00123 -0.00043 -0.00321 -0.00364 2.65463 R10 2.64671 0.00148 -0.00008 0.00168 0.00161 2.64832 R11 2.05008 0.00044 0.00003 0.00086 0.00090 2.05097 R12 2.77657 -0.00005 0.00006 0.00012 0.00018 2.77675 R13 2.48628 0.00102 -0.00020 -0.00023 -0.00044 2.48584 R14 2.61782 -0.00032 0.00011 0.00036 0.00047 2.61829 R15 2.44694 -0.00180 0.00009 -0.00127 -0.00118 2.44576 R16 2.61869 -0.00013 0.00009 0.00039 0.00048 2.61917 R17 2.48639 0.00085 -0.00018 -0.00022 -0.00040 2.48599 R18 2.61222 -0.00005 0.00007 0.00024 0.00032 2.61254 R19 2.68063 -0.00055 0.00016 0.00011 0.00027 2.68090 R20 2.64627 0.00086 -0.00020 -0.00009 -0.00029 2.64598 R21 2.61076 0.00005 -0.00005 -0.00033 -0.00038 2.61038 R22 2.63580 0.00058 -0.00014 0.00009 -0.00005 2.63575 R23 1.90346 -0.00038 -0.00004 -0.00046 -0.00049 1.90297 R24 2.61209 -0.00017 -0.00003 -0.00050 -0.00052 2.61156 R25 1.90260 -0.00024 -0.00005 -0.00035 -0.00041 1.90219 R26 2.67990 -0.00051 0.00016 0.00021 0.00037 2.68027 R27 2.63547 0.00067 -0.00015 0.00008 -0.00006 2.63540 R28 2.61211 -0.00014 0.00008 0.00025 0.00033 2.61243 R29 2.64609 0.00082 -0.00019 -0.00005 -0.00025 2.64585 R30 2.62883 -0.00069 0.00017 0.00021 0.00038 2.62921 R31 2.05065 -0.00018 0.00000 -0.00016 -0.00016 2.05049 R32 2.66246 0.00071 -0.00020 -0.00018 -0.00038 2.66208 R33 2.05206 -0.00010 0.00000 -0.00005 -0.00005 2.05201 R34 2.63360 -0.00072 0.00016 0.00008 0.00025 2.63385 R35 2.05228 -0.00014 0.00000 -0.00006 -0.00006 2.05222 R36 2.05205 -0.00011 0.00000 -0.00003 -0.00003 2.05202 R37 2.63384 -0.00072 0.00017 0.00013 0.00030 2.63414 R38 2.05218 -0.00011 0.00000 -0.00006 -0.00006 2.05212 R39 2.66222 0.00070 -0.00020 -0.00018 -0.00038 2.66184 R40 2.05232 -0.00014 0.00001 -0.00006 -0.00005 2.05227 R41 2.62904 -0.00070 0.00017 0.00017 0.00033 2.62937 R42 2.05197 -0.00010 0.00000 -0.00004 -0.00004 2.05193 R43 2.05053 -0.00015 0.00000 -0.00012 -0.00013 2.05040 R44 2.73005 0.00209 -0.00034 0.00086 0.00052 2.73057 R45 2.07283 0.00079 0.00004 0.00149 0.00153 2.07435 R46 2.69382 0.00058 0.00013 0.00080 0.00092 2.69474 R47 2.66577 -0.00012 0.00003 -0.00014 -0.00011 2.66567 R48 2.65398 -0.00025 0.00013 0.00043 0.00057 2.65455 R49 2.52878 0.00043 -0.00024 -0.00020 -0.00044 2.52834 R50 2.62258 -0.00009 -0.00013 -0.00076 -0.00089 2.62169 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-0.00122 D105 0.00057 -0.00001 0.00002 -0.00017 -0.00015 0.00042 D106 -3.14115 0.00000 0.00003 0.00002 0.00004 -3.14111 D107 -3.14015 -0.00003 0.00007 -0.00037 -0.00030 -3.14045 D108 0.00131 -0.00002 0.00008 -0.00018 -0.00010 0.00121 D109 0.05674 -0.00048 0.00288 -0.01809 -0.01521 0.04153 D110 -3.08997 -0.00043 0.00260 -0.01825 -0.01565 -3.10562 D111 -3.08272 -0.00102 0.00273 -0.01516 -0.01243 -3.09515 D112 0.05375 -0.00097 0.00245 -0.01532 -0.01287 0.04089 D113 3.13302 -0.00011 -0.00076 -0.00631 -0.00707 3.12595 D114 -0.01325 -0.00007 -0.00100 -0.00618 -0.00719 -0.02044 D115 -0.00352 -0.00016 -0.00049 -0.00614 -0.00663 -0.01015 D116 3.13340 -0.00012 -0.00073 -0.00602 -0.00675 3.12665 D117 -3.13675 0.00009 0.00038 0.00397 0.00435 -3.13239 D118 0.00682 0.00000 0.00045 0.00222 0.00267 0.00950 D119 -0.00016 0.00015 0.00011 0.00381 0.00392 0.00376 D120 -3.13978 0.00006 0.00018 0.00206 0.00224 -3.13753 D121 0.00518 0.00005 0.00055 0.00412 0.00466 0.00984 D122 3.14089 0.00010 0.00009 0.00287 0.00296 -3.13933 D123 -3.13187 0.00001 0.00078 0.00399 0.00476 -3.12711 D124 0.00385 0.00005 0.00033 0.00274 0.00306 0.00691 D125 -0.01747 -0.00012 -0.00175 -0.01004 -0.01179 -0.02925 D126 3.11947 -0.00008 -0.00199 -0.00991 -0.01190 3.10757 D127 -0.00319 0.00007 -0.00022 0.00037 0.00015 -0.00304 D128 3.13676 0.00004 -0.00038 -0.00091 -0.00129 3.13547 D129 -3.13867 0.00002 0.00025 0.00167 0.00192 -3.13675 D130 0.00128 -0.00001 0.00009 0.00039 0.00048 0.00175 D131 -0.00052 -0.00008 -0.00017 -0.00278 -0.00295 -0.00347 D132 -3.14142 -0.00006 -0.00007 -0.00178 -0.00184 3.13992 D133 -3.14047 -0.00006 0.00000 -0.00150 -0.00150 3.14122 D134 0.00182 -0.00003 0.00010 -0.00050 -0.00040 0.00142 D135 0.00219 -0.00003 0.00022 0.00062 0.00084 0.00303 D136 -3.14143 0.00006 0.00015 0.00241 0.00256 -3.13887 D137 -3.14010 -0.00005 0.00012 -0.00038 -0.00027 -3.14037 D138 -0.00053 0.00004 0.00004 0.00141 0.00145 0.00092 Item Value Threshold Converged? Maximum Force 0.007336 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.290507 0.001800 NO RMS Displacement 0.064224 0.001200 NO Predicted change in Energy=-2.734649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435796 0.455201 -0.006232 2 6 0 -1.236886 -0.931051 -0.028535 3 6 0 0.068329 -1.434053 -0.095657 4 6 0 1.172135 -0.571211 -0.113525 5 6 0 0.958891 0.814968 -0.098488 6 6 0 -0.343014 1.331410 -0.050097 7 6 0 -2.411400 -1.810685 0.015185 8 7 0 2.442667 -1.167673 -0.171488 9 6 0 -0.611981 2.775977 -0.051978 10 7 0 -3.656152 -1.390030 0.078870 11 6 0 -4.432029 -2.533982 0.104957 12 6 0 -3.609675 -3.688910 0.054899 13 7 0 -2.321554 -3.193210 -0.001387 14 7 0 0.388233 3.734915 -0.083919 15 6 0 -0.226959 4.972398 -0.077416 16 6 0 -1.613775 4.677263 -0.041137 17 7 0 -1.814196 3.309506 -0.026467 18 6 0 -5.823646 -2.673796 0.171260 19 6 0 -6.350542 -3.961419 0.184507 20 6 0 -5.518015 -5.096629 0.132887 21 6 0 -4.130458 -4.982760 0.067170 22 6 0 0.261504 6.278469 -0.099202 23 6 0 -0.686496 7.300269 -0.083094 24 6 0 -2.067727 7.026341 -0.047373 25 6 0 -2.547522 5.720447 -0.026298 26 6 0 3.475730 -0.645683 0.407618 27 6 0 4.793502 -1.228296 0.298362 28 6 0 5.021236 -2.386806 -0.501301 29 6 0 6.320767 -2.911587 -0.596579 30 6 0 7.366846 -2.313379 0.090865 31 6 0 7.156761 -1.176491 0.889282 32 6 0 5.881389 -0.647547 0.983236 33 8 0 4.030184 -2.995640 -1.162528 34 1 0 -2.441523 0.854869 0.031443 35 1 0 0.277998 -2.498737 -0.117176 36 1 0 1.818441 1.474673 -0.160942 37 1 0 -1.477501 -3.740662 -0.045373 38 1 0 1.380823 3.568757 -0.103778 39 1 0 -6.459527 -1.795426 0.210113 40 1 0 -7.426610 -4.098168 0.234578 41 1 0 -5.966217 -6.085747 0.144286 42 1 0 -3.495800 -5.862980 0.027624 43 1 0 1.324249 6.499860 -0.127793 44 1 0 -0.349442 8.332529 -0.099195 45 1 0 -2.769887 7.854514 -0.035455 46 1 0 -3.609850 5.501337 0.000790 47 1 0 3.393237 0.270746 1.006199 48 1 0 6.469645 -3.792116 -1.212501 49 1 0 8.364713 -2.735827 0.010494 50 1 0 7.984263 -0.720531 1.422220 51 1 0 5.694675 0.233798 1.593322 52 1 0 3.186855 -2.501078 -0.947798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941120 0.0817428 0.0442358 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2825.0669498321 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38208563 A.U. after 13 cycles Convg = 0.5177D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811357 -0.000218184 -0.000474306 2 6 -0.000140061 -0.000037347 -0.000087647 3 6 0.000595287 -0.000266766 -0.000016578 4 6 -0.002412417 0.002025001 -0.000529824 5 6 0.001603172 -0.000445002 0.001189340 6 6 -0.002135441 0.000469426 -0.000971635 7 6 0.001941445 0.000098417 0.001022852 8 7 0.001628588 -0.000091361 0.000554903 9 6 0.001648932 -0.000233371 0.001089118 10 7 -0.001265203 0.000013759 0.000050157 11 6 0.001031692 -0.000021381 0.000397473 12 6 0.000013798 -0.000038571 -0.000902721 13 7 -0.000274727 -0.000025732 -0.000616318 14 7 -0.000463185 0.000144836 0.000003697 15 6 -0.000889912 -0.000000126 0.000635973 16 6 0.000680387 -0.000026009 0.000838810 17 7 -0.000473960 0.000098347 -0.000936709 18 6 -0.001225813 0.000017433 0.000571718 19 6 -0.000147718 -0.000027172 -0.001403466 20 6 0.001218536 -0.000045686 0.000850739 21 6 -0.001527293 0.000087967 0.000656583 22 6 -0.000091500 -0.000002660 -0.001643656 23 6 0.001378821 -0.000065853 0.000466355 24 6 -0.001235990 0.000109502 0.000795100 25 6 -0.000105483 0.000012884 -0.001420348 26 6 -0.000862384 -0.001396556 -0.001404005 27 6 0.001394458 -0.000700254 0.001530053 28 6 0.000935300 0.001575723 -0.000499322 29 6 -0.001466501 -0.000164415 -0.000034992 30 6 0.000763802 0.000213851 -0.000067353 31 6 0.000493664 -0.000330938 0.000532508 32 6 -0.001187194 -0.000061877 -0.001013194 33 8 -0.002215656 0.000391682 -0.000513448 34 1 0.000097850 -0.000017090 0.000194020 35 1 -0.000493797 -0.000195032 -0.000051610 36 1 0.000199129 -0.000414435 0.000243953 37 1 -0.000098652 -0.000080574 -0.000099549 38 1 0.000028907 -0.000104102 -0.000078972 39 1 0.000072351 -0.000004950 0.000105406 40 1 0.000079721 0.000023042 0.000054379 41 1 -0.000047192 0.000017107 -0.000162393 42 1 0.000235427 -0.000008085 -0.000237390 43 1 -0.000076396 0.000011246 0.000379332 44 1 -0.000161985 0.000017779 0.000056623 45 1 0.000078689 -0.000051079 0.000036552 46 1 0.000114057 0.000011108 -0.000042308 47 1 -0.000763109 0.000935532 0.000308772 48 1 0.000435603 0.000126003 -0.000044229 49 1 -0.000141439 -0.000065563 -0.000126649 50 1 -0.000077662 0.000035067 -0.000038259 51 1 0.000403234 -0.000070182 0.000275281 52 1 0.002096463 -0.001225360 0.000577182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412417 RMS 0.000769862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003390921 RMS 0.000477109 Search for a local minimum. Step number 9 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 7 6 8 9 DE= -3.04D-04 DEPred=-2.73D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 6.4573D-01 4.3396D-01 Trust test= 1.11D+00 RLast= 1.45D-01 DXMaxT set to 4.34D-01 ITU= 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00507 0.01154 0.01156 0.01355 0.01747 Eigenvalues --- 0.01767 0.01786 0.01789 0.01796 0.01896 Eigenvalues --- 0.01913 0.01918 0.01934 0.01939 0.01977 Eigenvalues --- 0.01988 0.01989 0.02007 0.02015 0.02020 Eigenvalues --- 0.02024 0.02033 0.02035 0.02037 0.02041 Eigenvalues --- 0.02050 0.02057 0.02065 0.02072 0.02072 Eigenvalues --- 0.02079 0.02089 0.02104 0.02110 0.02111 Eigenvalues --- 0.02114 0.02122 0.02156 0.02156 0.02159 Eigenvalues --- 0.02160 0.02176 0.02216 0.02218 0.02280 Eigenvalues --- 0.02286 0.02330 0.03292 0.08490 0.14357 Eigenvalues --- 0.15891 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16033 0.16096 0.16707 0.21646 0.22000 Eigenvalues --- 0.22001 0.22400 0.22526 0.22590 0.22592 Eigenvalues --- 0.23227 0.23380 0.23495 0.23653 0.23780 Eigenvalues --- 0.23968 0.24404 0.24579 0.24633 0.24872 Eigenvalues --- 0.24994 0.25000 0.25000 0.25020 0.25275 Eigenvalues --- 0.26647 0.28430 0.32784 0.33387 0.33392 Eigenvalues --- 0.33407 0.33415 0.33433 0.33441 0.33471 Eigenvalues --- 0.33497 0.33545 0.33594 0.33601 0.33636 Eigenvalues --- 0.33653 0.33978 0.34087 0.34287 0.35314 Eigenvalues --- 0.35728 0.36707 0.38249 0.38295 0.39750 Eigenvalues --- 0.40640 0.40666 0.40712 0.41024 0.41416 Eigenvalues --- 0.41494 0.41795 0.42105 0.42137 0.42752 Eigenvalues --- 0.42943 0.44385 0.44741 0.44821 0.45087 Eigenvalues --- 0.45251 0.45329 0.45501 0.45902 0.46235 Eigenvalues --- 0.46679 0.47449 0.47475 0.47512 0.48290 Eigenvalues --- 0.48743 0.49549 0.49806 0.50058 0.52966 Eigenvalues --- 0.54077 0.57873 0.59225 0.65908 0.74441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.24999012D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40882 -0.40882 Iteration 1 RMS(Cart)= 0.04447207 RMS(Int)= 0.00046051 Iteration 2 RMS(Cart)= 0.00136114 RMS(Int)= 0.00001535 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00001534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64680 0.00042 0.00051 0.00034 0.00085 2.64765 R2 2.64821 -0.00068 -0.00046 -0.00201 -0.00247 2.64573 R3 2.04636 -0.00018 -0.00002 0.00008 0.00006 2.04641 R4 2.64636 0.00019 -0.00018 0.00051 0.00033 2.64669 R5 2.77420 0.00013 0.00006 -0.00017 -0.00012 2.77408 R6 2.64778 -0.00017 -0.00005 -0.00082 -0.00088 2.64690 R7 2.05101 -0.00008 0.00004 0.00009 0.00014 2.05114 R8 2.65047 -0.00080 -0.00117 -0.00054 -0.00171 2.64876 R9 2.65463 0.00126 -0.00149 0.00595 0.00446 2.65909 R10 2.64832 0.00105 0.00066 0.00213 0.00278 2.65111 R11 2.05097 0.00008 0.00037 -0.00019 0.00018 2.05115 R12 2.77675 -0.00020 0.00007 -0.00084 -0.00076 2.77599 R13 2.48584 0.00119 -0.00018 0.00186 0.00168 2.48753 R14 2.61829 -0.00047 0.00019 -0.00100 -0.00081 2.61748 R15 2.44576 -0.00033 -0.00048 -0.00035 -0.00084 2.44492 R16 2.61917 -0.00034 0.00020 -0.00076 -0.00056 2.61861 R17 2.48599 0.00099 -0.00016 0.00159 0.00143 2.48743 R18 2.61254 -0.00023 0.00013 -0.00112 -0.00099 2.61155 R19 2.68090 -0.00065 0.00011 -0.00181 -0.00170 2.67920 R20 2.64598 0.00080 -0.00012 0.00182 0.00170 2.64768 R21 2.61038 0.00038 -0.00016 0.00024 0.00008 2.61047 R22 2.63575 0.00066 -0.00002 0.00204 0.00202 2.63778 R23 1.90297 -0.00014 -0.00020 0.00055 0.00034 1.90331 R24 2.61156 0.00009 -0.00021 -0.00035 -0.00057 2.61099 R25 1.90219 0.00001 -0.00017 0.00067 0.00051 1.90270 R26 2.68027 -0.00054 0.00015 -0.00155 -0.00140 2.67887 R27 2.63540 0.00067 -0.00003 0.00191 0.00188 2.63728 R28 2.61243 -0.00022 0.00013 -0.00085 -0.00072 2.61172 R29 2.64585 0.00082 -0.00010 0.00201 0.00191 2.64775 R30 2.62921 -0.00078 0.00016 -0.00175 -0.00159 2.62762 R31 2.05049 -0.00013 -0.00006 0.00001 -0.00006 2.05044 R32 2.66208 0.00077 -0.00016 0.00208 0.00192 2.66400 R33 2.05201 -0.00008 -0.00002 0.00012 0.00011 2.05212 R34 2.63385 -0.00076 0.00010 -0.00199 -0.00189 2.63196 R35 2.05222 -0.00011 -0.00002 0.00005 0.00002 2.05224 R36 2.05202 -0.00010 -0.00001 0.00011 0.00010 2.05212 R37 2.63414 -0.00077 0.00012 -0.00197 -0.00184 2.63230 R38 2.05212 -0.00010 -0.00003 0.00006 0.00004 2.05216 R39 2.66184 0.00080 -0.00015 0.00215 0.00200 2.66384 R40 2.05227 -0.00012 -0.00002 0.00003 0.00001 2.05227 R41 2.62937 -0.00080 0.00014 -0.00185 -0.00172 2.62766 R42 2.05193 -0.00007 -0.00002 0.00016 0.00014 2.05207 R43 2.05040 -0.00012 -0.00005 0.00002 -0.00003 2.05037 R44 2.73057 0.00154 0.00021 0.00273 0.00294 2.73351 R45 2.07435 0.00021 0.00062 0.00005 0.00067 2.07502 R46 2.69474 -0.00068 0.00038 -0.00302 -0.00264 2.69210 R47 2.66567 -0.00013 -0.00004 -0.00073 -0.00077 2.66490 R48 2.65455 -0.00044 0.00023 -0.00138 -0.00115 2.65340 R49 2.52834 0.00052 -0.00018 0.00224 0.00206 2.53040 R50 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0.00002 0.00006 0.00073 0.00079 -0.00043 D105 0.00042 -0.00001 -0.00006 -0.00009 -0.00015 0.00027 D106 -3.14111 0.00000 0.00002 0.00017 0.00018 -3.14092 D107 -3.14045 -0.00003 -0.00012 -0.00078 -0.00091 -3.14136 D108 0.00121 -0.00002 -0.00004 -0.00053 -0.00057 0.00064 D109 0.04153 0.00024 -0.00622 -0.01469 -0.02090 0.02063 D110 -3.10562 0.00048 -0.00640 -0.00969 -0.01609 -3.12171 D111 -3.09515 -0.00075 -0.00508 -0.02338 -0.02847 -3.12362 D112 0.04089 -0.00052 -0.00526 -0.01839 -0.02365 0.01723 D113 3.12595 0.00040 -0.00289 0.00917 0.00629 3.13224 D114 -0.02044 0.00066 -0.00294 0.01052 0.00759 -0.01285 D115 -0.01015 0.00018 -0.00271 0.00424 0.00153 -0.00862 D116 3.12665 0.00043 -0.00276 0.00559 0.00283 3.12948 D117 -3.13239 -0.00028 0.00178 -0.00551 -0.00373 -3.13612 D118 0.00950 -0.00022 0.00109 -0.00522 -0.00412 0.00537 D119 0.00376 -0.00005 0.00160 -0.00062 0.00099 0.00475 D120 -3.13753 0.00001 0.00092 -0.00033 0.00059 -3.13695 D121 0.00984 -0.00019 0.00191 -0.00511 -0.00321 0.00663 D122 -3.13933 0.00003 0.00121 -0.00072 0.00050 -3.13883 D123 -3.12711 -0.00044 0.00195 -0.00642 -0.00447 -3.13158 D124 0.00691 -0.00022 0.00125 -0.00203 -0.00077 0.00614 D125 -0.02925 0.00087 -0.00482 0.01579 0.01097 -0.01828 D126 3.10757 0.00113 -0.00487 0.01714 0.01227 3.11984 D127 -0.00304 0.00007 0.00006 0.00236 0.00242 -0.00062 D128 3.13547 0.00014 -0.00053 0.00377 0.00324 3.13871 D129 -3.13675 -0.00016 0.00078 -0.00224 -0.00145 -3.13820 D130 0.00175 -0.00009 0.00019 -0.00082 -0.00062 0.00113 D131 -0.00347 0.00006 -0.00120 0.00132 0.00011 -0.00336 D132 3.13992 -0.00002 -0.00075 -0.00050 -0.00126 3.13866 D133 3.14122 -0.00001 -0.00061 -0.00010 -0.00072 3.14050 D134 0.00142 -0.00009 -0.00016 -0.00192 -0.00208 -0.00066 D135 0.00303 -0.00007 0.00034 -0.00216 -0.00181 0.00122 D136 -3.13887 -0.00013 0.00105 -0.00245 -0.00140 -3.14027 D137 -3.14037 0.00001 -0.00011 -0.00033 -0.00044 -3.14081 D138 0.00092 -0.00006 0.00059 -0.00063 -0.00003 0.00089 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.174129 0.001800 NO RMS Displacement 0.044047 0.001200 NO Predicted change in Energy=-1.514135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418016 0.493105 -0.005191 2 6 0 -1.278026 -0.900643 -0.035005 3 6 0 0.003506 -1.460139 -0.113981 4 6 0 1.141102 -0.643208 -0.133983 5 6 0 0.987024 0.749886 -0.119715 6 6 0 -0.291824 1.323268 -0.057070 7 6 0 -2.490080 -1.727433 0.013098 8 7 0 2.395041 -1.277649 -0.205653 9 6 0 -0.498009 2.777717 -0.056884 10 7 0 -3.713932 -1.249291 0.092645 11 6 0 -4.542264 -2.355252 0.116270 12 6 0 -3.776787 -3.546599 0.046891 13 7 0 -2.467136 -3.112005 -0.017972 14 7 0 0.540362 3.693969 -0.106425 15 6 0 -0.022129 4.955876 -0.091281 16 6 0 -1.418645 4.719778 -0.031484 17 7 0 -1.676593 3.362140 -0.012086 18 6 0 -5.939140 -2.429271 0.195782 19 6 0 -6.526364 -3.689640 0.203413 20 6 0 -5.748931 -4.863515 0.133065 21 6 0 -4.359301 -4.815079 0.053067 22 6 0 0.521531 6.240822 -0.123176 23 6 0 -0.380924 7.301465 -0.092687 24 6 0 -1.772738 7.086044 -0.033228 25 6 0 -2.307187 5.802736 -0.002194 26 6 0 3.424661 -0.805514 0.419552 27 6 0 4.737327 -1.403832 0.313130 28 6 0 4.962551 -2.540453 -0.515635 29 6 0 6.254360 -3.084208 -0.599939 30 6 0 7.296943 -2.523000 0.123768 31 6 0 7.088407 -1.406682 0.950696 32 6 0 5.819034 -0.860554 1.036615 33 8 0 3.975941 -3.112324 -1.217463 34 1 0 -2.406334 0.933239 0.041886 35 1 0 0.164265 -2.533174 -0.143694 36 1 0 1.875188 1.369098 -0.196412 37 1 0 -1.650774 -3.698955 -0.076900 38 1 0 1.525011 3.486972 -0.143825 39 1 0 -6.532008 -1.522089 0.249176 40 1 0 -7.607198 -3.775459 0.264113 41 1 0 -6.243992 -5.830079 0.140998 42 1 0 -3.766333 -5.723218 -0.001039 43 1 0 1.592499 6.414427 -0.169967 44 1 0 -0.001022 8.318601 -0.115905 45 1 0 -2.438818 7.943400 -0.011364 46 1 0 -3.377361 5.629706 0.042958 47 1 0 3.336974 0.078315 1.065216 48 1 0 6.404301 -3.948150 -1.238908 49 1 0 8.289630 -2.958108 0.048883 50 1 0 7.911840 -0.979448 1.513193 51 1 0 5.635951 0.004646 1.670048 52 1 0 3.139968 -2.605332 -1.015683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947376 0.0812045 0.0442681 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.8669251351 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38227596 A.U. after 12 cycles Convg = 0.8690D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050319 -0.000145618 -0.000281887 2 6 -0.000099661 -0.000058976 0.000063348 3 6 0.000419370 -0.000104253 0.000156741 4 6 -0.001065691 0.000808640 -0.000261587 5 6 0.000741779 -0.000067194 0.000171297 6 6 -0.000545554 0.000040035 -0.000378496 7 6 0.000875008 -0.000073818 0.000385641 8 7 0.000506465 0.000117025 0.000784101 9 6 0.000782048 -0.000161588 0.000678934 10 7 -0.000640415 0.000116822 0.000111985 11 6 0.000305350 -0.000052443 0.000035596 12 6 -0.000218867 0.000003771 -0.000160949 13 7 0.000186161 0.000019308 -0.000110442 14 7 0.000061442 0.000166777 0.000239807 15 6 -0.000389545 -0.000027872 -0.000052612 16 6 0.000103458 -0.000017750 0.000379219 17 7 -0.000154763 0.000130337 -0.000535930 18 6 -0.000629982 0.000023361 0.000309317 19 6 -0.000135334 -0.000013892 -0.000653424 20 6 0.000447854 -0.000054030 0.000402150 21 6 -0.000384228 0.000067147 0.000187866 22 6 -0.000034417 0.000002158 -0.000547921 23 6 0.000626678 -0.000058011 0.000108719 24 6 -0.000545943 0.000061391 0.000261452 25 6 -0.000008361 0.000003488 -0.000597314 26 6 -0.000473296 -0.000777616 -0.001259591 27 6 0.000254295 -0.000120874 0.000555045 28 6 0.000650515 0.000730206 -0.000066318 29 6 -0.000676726 -0.000350754 0.000309902 30 6 0.000324517 0.000306078 -0.000294553 31 6 0.000420073 -0.000160266 0.000296591 32 6 -0.000413720 -0.000027903 -0.000371249 33 8 -0.001227710 0.000383549 -0.000431117 34 1 0.000118071 0.000026657 0.000178383 35 1 -0.000211182 -0.000018221 -0.000086687 36 1 0.000059864 -0.000093550 0.000098268 37 1 -0.000149529 -0.000051956 -0.000219119 38 1 -0.000169054 -0.000107331 -0.000034818 39 1 0.000110441 -0.000006745 0.000070146 40 1 0.000112964 0.000002827 0.000109337 41 1 -0.000035552 0.000009288 -0.000167575 42 1 0.000095713 -0.000000811 -0.000192000 43 1 -0.000091470 0.000013950 0.000193656 44 1 -0.000180634 0.000016183 0.000062637 45 1 0.000135036 -0.000021446 0.000044519 46 1 0.000109235 0.000004398 0.000024530 47 1 -0.000059530 0.000398958 0.000287408 48 1 0.000141133 0.000152550 -0.000134975 49 1 -0.000107383 -0.000033925 -0.000049625 50 1 -0.000113027 -0.000054718 -0.000017072 51 1 0.000120850 -0.000074764 0.000164950 52 1 0.001002935 -0.000868580 0.000233716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259591 RMS 0.000360421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001142960 RMS 0.000203497 Search for a local minimum. Step number 10 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -1.90D-04 DEPred=-1.51D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.2983D-01 3.0485D-01 Trust test= 1.26D+00 RLast= 1.02D-01 DXMaxT set to 4.34D-01 ITU= 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00629 0.01083 0.01156 0.01280 0.01748 Eigenvalues --- 0.01768 0.01786 0.01788 0.01799 0.01892 Eigenvalues --- 0.01913 0.01918 0.01934 0.01939 0.01977 Eigenvalues --- 0.01987 0.01989 0.02004 0.02020 0.02021 Eigenvalues --- 0.02023 0.02034 0.02034 0.02036 0.02044 Eigenvalues --- 0.02050 0.02062 0.02064 0.02072 0.02072 Eigenvalues --- 0.02084 0.02091 0.02099 0.02112 0.02113 Eigenvalues --- 0.02114 0.02120 0.02156 0.02156 0.02159 Eigenvalues --- 0.02161 0.02176 0.02216 0.02217 0.02250 Eigenvalues --- 0.02285 0.02299 0.03403 0.08649 0.13929 Eigenvalues --- 0.15546 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16059 0.16166 0.16867 0.21571 0.21698 Eigenvalues --- 0.22001 0.22044 0.22505 0.22590 0.22591 Eigenvalues --- 0.22872 0.23385 0.23494 0.23676 0.23779 Eigenvalues --- 0.23957 0.24051 0.24508 0.24591 0.24721 Eigenvalues --- 0.24997 0.25000 0.25008 0.25022 0.25518 Eigenvalues --- 0.25728 0.28668 0.31108 0.33387 0.33392 Eigenvalues --- 0.33407 0.33414 0.33417 0.33439 0.33467 Eigenvalues --- 0.33483 0.33544 0.33566 0.33594 0.33632 Eigenvalues --- 0.33649 0.33895 0.34058 0.34271 0.34549 Eigenvalues --- 0.35734 0.36132 0.38251 0.38294 0.39696 Eigenvalues --- 0.40646 0.40653 0.40699 0.41033 0.41406 Eigenvalues --- 0.41497 0.41698 0.42104 0.42132 0.42585 Eigenvalues --- 0.42937 0.44397 0.44740 0.44801 0.44958 Eigenvalues --- 0.45279 0.45330 0.45570 0.45894 0.46195 Eigenvalues --- 0.46692 0.47404 0.47451 0.47510 0.48291 Eigenvalues --- 0.48742 0.49563 0.49831 0.50057 0.53017 Eigenvalues --- 0.53903 0.57858 0.58742 0.67160 0.74584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-3.01119481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47463 -0.66554 0.19091 Iteration 1 RMS(Cart)= 0.03066108 RMS(Int)= 0.00035363 Iteration 2 RMS(Cart)= 0.00064091 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64765 0.00031 0.00017 0.00070 0.00087 2.64852 R2 2.64573 0.00011 -0.00096 0.00095 0.00000 2.64573 R3 2.04641 -0.00019 0.00004 -0.00048 -0.00045 2.04597 R4 2.64669 0.00005 0.00024 -0.00016 0.00008 2.64677 R5 2.77408 0.00010 -0.00008 0.00016 0.00008 2.77417 R6 2.64690 -0.00023 -0.00039 -0.00072 -0.00111 2.64579 R7 2.05114 -0.00010 0.00005 -0.00025 -0.00020 2.05094 R8 2.64876 -0.00033 -0.00026 -0.00046 -0.00073 2.64803 R9 2.65909 0.00032 0.00281 -0.00086 0.00195 2.66104 R10 2.65111 0.00024 0.00101 -0.00013 0.00088 2.65199 R11 2.05115 0.00001 -0.00009 0.00005 -0.00004 2.05112 R12 2.77599 -0.00024 -0.00040 -0.00070 -0.00110 2.77489 R13 2.48753 0.00067 0.00088 0.00067 0.00156 2.48909 R14 2.61748 -0.00028 -0.00048 -0.00034 -0.00082 2.61666 R15 2.44492 -0.00013 -0.00017 -0.00010 -0.00027 2.44465 R16 2.61861 -0.00020 -0.00036 -0.00021 -0.00057 2.61804 R17 2.48743 0.00051 0.00076 0.00044 0.00119 2.48862 R18 2.61155 0.00001 -0.00053 0.00021 -0.00033 2.61122 R19 2.67920 -0.00020 -0.00086 -0.00001 -0.00087 2.67833 R20 2.64768 0.00037 0.00086 0.00042 0.00129 2.64897 R21 2.61047 0.00022 0.00011 0.00011 0.00022 2.61069 R22 2.63778 0.00002 0.00097 -0.00058 0.00039 2.63817 R23 1.90331 -0.00025 0.00026 -0.00074 -0.00048 1.90283 R24 2.61099 0.00022 -0.00017 0.00042 0.00025 2.61125 R25 1.90270 -0.00017 0.00032 -0.00063 -0.00031 1.90239 R26 2.67887 -0.00020 -0.00073 -0.00013 -0.00086 2.67801 R27 2.63728 0.00015 0.00090 -0.00016 0.00074 2.63802 R28 2.61172 -0.00010 -0.00040 -0.00014 -0.00054 2.61118 R29 2.64775 0.00029 0.00095 0.00014 0.00109 2.64884 R30 2.62762 -0.00034 -0.00083 -0.00027 -0.00110 2.62652 R31 2.05044 -0.00011 0.00000 -0.00029 -0.00028 2.05015 R32 2.66400 0.00028 0.00098 0.00018 0.00117 2.66517 R33 2.05212 -0.00011 0.00006 -0.00034 -0.00028 2.05183 R34 2.63196 -0.00025 -0.00094 -0.00011 -0.00106 2.63090 R35 2.05224 -0.00012 0.00002 -0.00033 -0.00031 2.05193 R36 2.05212 -0.00013 0.00005 -0.00035 -0.00030 2.05182 R37 2.63230 -0.00029 -0.00093 -0.00018 -0.00112 2.63118 R38 2.05216 -0.00010 0.00003 -0.00026 -0.00023 2.05193 R39 2.66384 0.00026 0.00102 0.00007 0.00109 2.66492 R40 2.05227 -0.00014 0.00001 -0.00038 -0.00036 2.05191 R41 2.62766 -0.00030 -0.00088 -0.00016 -0.00103 2.62662 R42 2.05207 -0.00011 0.00007 -0.00033 -0.00026 2.05182 R43 2.05037 -0.00011 0.00001 -0.00027 -0.00026 2.05012 R44 2.73351 0.00043 0.00130 0.00023 0.00153 2.73504 R45 2.07502 0.00000 0.00003 -0.00011 -0.00008 2.07494 R46 2.69210 -0.00027 -0.00143 0.00070 -0.00073 2.69137 R47 2.66490 -0.00006 -0.00034 -0.00002 -0.00036 2.66454 R48 2.65340 -0.00022 -0.00065 -0.00017 -0.00082 2.65257 R49 2.53040 0.00035 0.00106 0.00045 0.00151 2.53190 R50 2.62235 0.00031 0.00048 0.00045 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0.00001 0.00034 0.00027 0.00062 0.00018 D105 0.00027 0.00000 -0.00004 0.00003 -0.00001 0.00026 D106 -3.14092 0.00000 0.00008 0.00006 0.00014 -3.14078 D107 -3.14136 -0.00001 -0.00037 -0.00017 -0.00054 3.14128 D108 0.00064 -0.00001 -0.00025 -0.00014 -0.00040 0.00024 D109 0.02063 0.00031 -0.00702 -0.00420 -0.01121 0.00941 D110 -3.12171 0.00044 -0.00465 -0.00344 -0.00809 -3.12979 D111 -3.12362 -0.00035 -0.01114 -0.01643 -0.02757 3.13199 D112 0.01723 -0.00022 -0.00877 -0.01567 -0.02445 -0.00721 D113 3.13224 0.00028 0.00433 0.00283 0.00717 3.13941 D114 -0.01285 0.00046 0.00497 0.00372 0.00870 -0.00414 D115 -0.00862 0.00015 0.00199 0.00208 0.00407 -0.00455 D116 3.12948 0.00033 0.00263 0.00297 0.00560 3.13508 D117 -3.13612 -0.00018 -0.00260 -0.00058 -0.00317 -3.13929 D118 0.00537 -0.00014 -0.00247 -0.00143 -0.00389 0.00148 D119 0.00475 -0.00006 -0.00028 0.00017 -0.00012 0.00463 D120 -3.13695 -0.00001 -0.00015 -0.00068 -0.00083 -3.13778 D121 0.00663 -0.00014 -0.00241 -0.00249 -0.00490 0.00173 D122 -3.13883 -0.00001 -0.00033 -0.00093 -0.00125 -3.14008 D123 -3.13158 -0.00031 -0.00303 -0.00336 -0.00639 -3.13797 D124 0.00614 -0.00018 -0.00095 -0.00180 -0.00274 0.00340 D125 -0.01828 0.00061 0.00746 0.00614 0.01360 -0.00468 D126 3.11984 0.00078 0.00810 0.00704 0.01513 3.13497 D127 -0.00062 0.00003 0.00112 0.00067 0.00179 0.00116 D128 3.13871 0.00008 0.00179 0.00145 0.00323 -3.14124 D129 -3.13820 -0.00011 -0.00105 -0.00095 -0.00200 -3.14020 D130 0.00113 -0.00006 -0.00039 -0.00017 -0.00055 0.00058 D131 -0.00336 0.00007 0.00062 0.00158 0.00220 -0.00116 D132 3.13866 0.00002 -0.00024 0.00113 0.00088 3.13955 D133 3.14050 0.00002 -0.00005 0.00080 0.00075 3.14125 D134 -0.00066 -0.00004 -0.00091 0.00034 -0.00057 -0.00123 D135 0.00122 -0.00005 -0.00102 -0.00199 -0.00301 -0.00179 D136 -3.14027 -0.00010 -0.00116 -0.00112 -0.00228 3.14063 D137 -3.14081 0.00000 -0.00016 -0.00153 -0.00169 3.14069 D138 0.00089 -0.00005 -0.00029 -0.00067 -0.00096 -0.00007 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.158954 0.001800 NO RMS Displacement 0.030873 0.001200 NO Predicted change in Energy=-5.248434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410226 0.526208 0.000538 2 6 0 -1.307004 -0.871232 -0.027958 3 6 0 -0.040754 -1.464871 -0.104899 4 6 0 1.116878 -0.677689 -0.127111 5 6 0 1.000425 0.718719 -0.119622 6 6 0 -0.262819 1.326559 -0.054823 7 6 0 -2.539357 -1.667640 0.018293 8 7 0 2.356576 -1.341327 -0.202333 9 6 0 -0.427008 2.785758 -0.055870 10 7 0 -3.752282 -1.160714 0.100558 11 6 0 -4.607064 -2.246277 0.116816 12 6 0 -3.870584 -3.454892 0.041908 13 7 0 -2.550635 -3.051749 -0.019718 14 7 0 0.636215 3.671456 -0.122554 15 6 0 0.110700 4.949283 -0.102661 16 6 0 -1.290542 4.754293 -0.020292 17 7 0 -1.587539 3.405080 0.006491 18 6 0 -6.006119 -2.287456 0.193766 19 6 0 -6.622971 -3.532968 0.193098 20 6 0 -5.873200 -4.725130 0.117804 21 6 0 -4.483210 -4.709351 0.040742 22 6 0 0.691899 6.217746 -0.147078 23 6 0 -0.177599 7.304451 -0.105624 24 6 0 -1.574556 7.130108 -0.022988 25 6 0 -2.146116 5.863854 0.020327 26 6 0 3.402719 -0.871148 0.396048 27 6 0 4.701915 -1.501136 0.296305 28 6 0 4.892692 -2.676748 -0.484672 29 6 0 6.169911 -3.254542 -0.556693 30 6 0 7.233890 -2.684757 0.129125 31 6 0 7.060347 -1.527743 0.905913 32 6 0 5.803664 -0.950704 0.982822 33 8 0 3.886666 -3.254159 -1.155225 34 1 0 -2.386782 0.991183 0.048830 35 1 0 0.089666 -2.541944 -0.133223 36 1 0 1.904958 1.312926 -0.202332 37 1 0 -1.748914 -3.657668 -0.083144 38 1 0 1.613499 3.436069 -0.176950 39 1 0 -6.576735 -1.366540 0.251278 40 1 0 -7.705439 -3.594297 0.251629 41 1 0 -6.391985 -5.679017 0.119801 42 1 0 -3.910574 -5.630014 -0.017424 43 1 0 1.766817 6.357344 -0.211095 44 1 0 0.230581 8.310121 -0.137724 45 1 0 -2.213880 8.007200 0.006685 46 1 0 -3.219936 5.722726 0.083159 47 1 0 3.338193 0.026173 1.025559 48 1 0 6.294671 -4.148733 -1.157885 49 1 0 8.215639 -3.144809 0.062049 50 1 0 7.899537 -1.093336 1.438578 51 1 0 5.648460 -0.055007 1.579767 52 1 0 3.067099 -2.714490 -0.982149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947962 0.0812403 0.0442388 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.9099268344 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38233054 A.U. after 12 cycles Convg = 0.7501D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065756 -0.000105267 0.000153507 2 6 -0.000201498 0.000081815 -0.000141600 3 6 0.000152269 -0.000011386 0.000071986 4 6 0.000168495 -0.000192002 -0.000121304 5 6 -0.000225852 0.000025630 -0.000247892 6 6 0.000116811 0.000023991 0.000016819 7 6 -0.000035708 0.000067345 -0.000090917 8 7 -0.000120155 0.000055187 0.000243332 9 6 0.000011935 0.000063813 0.000038026 10 7 0.000027956 -0.000108250 -0.000039571 11 6 0.000088360 0.000073826 -0.000083140 12 6 -0.000065831 -0.000018831 0.000020337 13 7 0.000015554 0.000029543 0.000093605 14 7 0.000081797 0.000067500 0.000025579 15 6 -0.000043803 0.000006009 -0.000108419 16 6 -0.000016229 -0.000006123 0.000115205 17 7 -0.000035040 -0.000000317 -0.000041673 18 6 -0.000065790 -0.000003106 0.000063536 19 6 0.000002749 0.000004758 -0.000086265 20 6 0.000018974 0.000008841 0.000069619 21 6 0.000045409 -0.000024262 0.000020032 22 6 0.000013386 0.000015762 0.000026399 23 6 0.000075018 0.000002626 0.000009830 24 6 -0.000074551 0.000001642 0.000002309 25 6 0.000021741 0.000005950 -0.000067295 26 6 -0.000117668 0.000272064 0.000321100 27 6 -0.000098262 -0.000109372 -0.000120319 28 6 0.000091993 0.000073676 -0.000054507 29 6 -0.000114513 -0.000076451 0.000082881 30 6 0.000041061 0.000071514 -0.000153251 31 6 0.000088748 -0.000006879 0.000113459 32 6 0.000013614 -0.000085845 0.000026514 33 8 -0.000270826 0.000000865 -0.000062682 34 1 -0.000004176 -0.000009343 -0.000015929 35 1 0.000081374 0.000052014 -0.000067400 36 1 -0.000128779 -0.000036394 0.000017081 37 1 -0.000040706 -0.000061159 -0.000003475 38 1 -0.000040162 -0.000165580 -0.000026667 39 1 0.000028461 0.000005135 -0.000008610 40 1 0.000014469 -0.000006924 0.000035835 41 1 -0.000021290 0.000002580 -0.000027449 42 1 0.000003508 0.000006624 -0.000010843 43 1 -0.000002462 -0.000000333 0.000010913 44 1 -0.000036824 -0.000004663 -0.000001388 45 1 0.000030611 0.000000295 -0.000001744 46 1 0.000005157 -0.000000127 0.000019602 47 1 0.000197032 -0.000037093 0.000085086 48 1 -0.000021916 0.000018936 -0.000016010 49 1 -0.000016174 -0.000006578 0.000019801 50 1 -0.000013587 -0.000007440 -0.000006866 51 1 -0.000023572 -0.000001248 0.000009157 52 1 0.000464648 0.000047032 -0.000106336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464648 RMS 0.000092406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000764472 RMS 0.000110628 Search for a local minimum. Step number 11 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -5.46D-05 DEPred=-5.25D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 7.23D-02 DXNew= 7.2983D-01 2.1682D-01 Trust test= 1.04D+00 RLast= 7.23D-02 DXMaxT set to 4.34D-01 ITU= 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00565 0.00926 0.01157 0.01337 0.01748 Eigenvalues --- 0.01766 0.01782 0.01790 0.01798 0.01862 Eigenvalues --- 0.01913 0.01918 0.01934 0.01940 0.01975 Eigenvalues --- 0.01984 0.01989 0.01996 0.02020 0.02023 Eigenvalues --- 0.02024 0.02034 0.02035 0.02037 0.02039 Eigenvalues --- 0.02054 0.02062 0.02070 0.02072 0.02073 Eigenvalues --- 0.02082 0.02091 0.02105 0.02112 0.02113 Eigenvalues --- 0.02115 0.02122 0.02156 0.02156 0.02160 Eigenvalues --- 0.02162 0.02176 0.02217 0.02218 0.02283 Eigenvalues --- 0.02294 0.02375 0.03347 0.08162 0.13770 Eigenvalues --- 0.15666 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16033 Eigenvalues --- 0.16081 0.16153 0.17007 0.21641 0.21995 Eigenvalues --- 0.22002 0.22347 0.22589 0.22589 0.22754 Eigenvalues --- 0.23230 0.23496 0.23531 0.23650 0.23778 Eigenvalues --- 0.24023 0.24345 0.24583 0.24676 0.24927 Eigenvalues --- 0.24998 0.25000 0.25005 0.25202 0.25797 Eigenvalues --- 0.27865 0.28867 0.31106 0.33387 0.33392 Eigenvalues --- 0.33406 0.33409 0.33416 0.33439 0.33468 Eigenvalues --- 0.33481 0.33547 0.33568 0.33595 0.33633 Eigenvalues --- 0.33649 0.33870 0.34108 0.34277 0.34441 Eigenvalues --- 0.35725 0.36131 0.38252 0.38309 0.39730 Eigenvalues --- 0.40641 0.40652 0.40709 0.41029 0.41396 Eigenvalues --- 0.41511 0.41958 0.42106 0.42150 0.42788 Eigenvalues --- 0.42948 0.44409 0.44750 0.44841 0.44964 Eigenvalues --- 0.45292 0.45365 0.45842 0.45879 0.46259 Eigenvalues --- 0.46686 0.47448 0.47463 0.47578 0.48292 Eigenvalues --- 0.48744 0.49586 0.49857 0.50055 0.53191 Eigenvalues --- 0.53959 0.57865 0.58614 0.67763 0.74646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-7.22061648D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.72212 0.53136 -0.37064 0.11716 Iteration 1 RMS(Cart)= 0.01255583 RMS(Int)= 0.00005674 Iteration 2 RMS(Cart)= 0.00009917 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64852 -0.00017 -0.00017 0.00010 -0.00007 2.64845 R2 2.64573 0.00004 -0.00049 0.00048 -0.00001 2.64572 R3 2.04597 0.00001 0.00014 -0.00018 -0.00004 2.04593 R4 2.64677 0.00017 0.00011 0.00012 0.00024 2.64701 R5 2.77417 -0.00004 -0.00007 0.00002 -0.00005 2.77411 R6 2.64579 -0.00005 0.00010 -0.00031 -0.00021 2.64558 R7 2.05094 -0.00006 0.00008 -0.00022 -0.00014 2.05080 R8 2.64803 0.00025 0.00010 -0.00017 -0.00007 2.64796 R9 2.66104 0.00027 0.00101 -0.00047 0.00055 2.66159 R10 2.65199 -0.00002 0.00027 -0.00002 0.00025 2.65224 R11 2.05112 -0.00012 -0.00005 -0.00011 -0.00016 2.05095 R12 2.77489 0.00000 0.00009 -0.00023 -0.00014 2.77475 R13 2.48909 -0.00003 0.00005 0.00014 0.00019 2.48927 R14 2.61666 0.00007 -0.00003 0.00003 -0.00001 2.61665 R15 2.44465 0.00022 0.00000 -0.00005 -0.00005 2.44461 R16 2.61804 0.00003 -0.00004 0.00003 -0.00001 2.61803 R17 2.48862 0.00004 0.00008 0.00014 0.00022 2.48884 R18 2.61122 0.00001 -0.00020 0.00018 -0.00002 2.61120 R19 2.67833 0.00003 -0.00022 0.00013 -0.00009 2.67823 R20 2.64897 0.00002 0.00011 0.00014 0.00025 2.64922 R21 2.61069 -0.00004 0.00000 -0.00008 -0.00008 2.61061 R22 2.63817 -0.00002 0.00041 -0.00036 0.00005 2.63822 R23 1.90283 -0.00003 0.00028 -0.00042 -0.00014 1.90269 R24 2.61125 0.00004 -0.00015 0.00019 0.00004 2.61128 R25 1.90239 -0.00004 0.00026 -0.00038 -0.00012 1.90227 R26 2.67801 0.00000 -0.00016 0.00002 -0.00014 2.67786 R27 2.63802 -0.00003 0.00028 -0.00019 0.00009 2.63811 R28 2.61118 -0.00004 -0.00007 -0.00006 -0.00012 2.61105 R29 2.64884 0.00003 0.00021 0.00002 0.00023 2.64907 R30 2.62652 -0.00001 -0.00014 -0.00003 -0.00018 2.62634 R31 2.05015 -0.00001 0.00008 -0.00014 -0.00006 2.05010 R32 2.66517 0.00003 0.00021 0.00002 0.00022 2.66539 R33 2.05183 -0.00002 0.00011 -0.00018 -0.00007 2.05176 R34 2.63090 0.00000 -0.00021 0.00004 -0.00017 2.63073 R35 2.05193 -0.00001 0.00010 -0.00016 -0.00006 2.05187 R36 2.05182 -0.00001 0.00011 -0.00016 -0.00005 2.05177 R37 2.63118 -0.00001 -0.00019 0.00001 -0.00018 2.63100 R38 2.05193 0.00000 0.00008 -0.00012 -0.00004 2.05189 R39 2.66492 0.00003 0.00025 -0.00004 0.00021 2.66513 R40 2.05191 -0.00002 0.00011 -0.00019 -0.00008 2.05183 R41 2.62662 -0.00001 -0.00019 0.00003 -0.00016 2.62646 R42 2.05182 -0.00001 0.00011 -0.00017 -0.00006 2.05175 R43 2.05012 0.00000 0.00008 -0.00012 -0.00005 2.05007 R44 2.73504 -0.00001 0.00026 0.00016 0.00042 2.73547 R45 2.07494 -0.00009 0.00001 -0.00009 -0.00008 2.07486 R46 2.69137 -0.00027 -0.00057 0.00020 -0.00037 2.69100 R47 2.66454 -0.00002 -0.00008 -0.00002 -0.00010 2.66443 R48 2.65257 -0.00011 -0.00013 -0.00012 -0.00025 2.65232 R49 2.53190 -0.00024 0.00015 -0.00021 -0.00006 2.53185 R50 2.62329 0.00008 0.00001 0.00017 0.00018 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0.00013 D105 0.00026 0.00000 -0.00002 0.00004 0.00003 0.00028 D106 -3.14078 0.00000 0.00000 0.00013 0.00014 -3.14065 D107 3.14128 0.00000 -0.00004 -0.00006 -0.00010 3.14118 D108 0.00024 0.00000 -0.00002 0.00003 0.00001 0.00025 D109 0.00941 0.00002 -0.00040 -0.00204 -0.00243 0.00698 D110 -3.12979 0.00003 0.00000 -0.00218 -0.00218 -3.13197 D111 3.13199 0.00011 0.00190 -0.00027 0.00163 3.13362 D112 -0.00721 0.00013 0.00230 -0.00042 0.00188 -0.00533 D113 3.13941 0.00006 0.00043 0.00079 0.00122 3.14063 D114 -0.00414 0.00009 0.00035 0.00176 0.00211 -0.00203 D115 -0.00455 0.00004 0.00003 0.00093 0.00097 -0.00358 D116 3.13508 0.00008 -0.00005 0.00191 0.00186 3.13694 D117 -3.13929 -0.00005 -0.00057 -0.00036 -0.00093 -3.14023 D118 0.00148 -0.00002 -0.00028 -0.00011 -0.00039 0.00109 D119 0.00463 -0.00004 -0.00018 -0.00051 -0.00068 0.00395 D120 -3.13778 0.00000 0.00012 -0.00026 -0.00014 -3.13792 D121 0.00173 -0.00003 0.00000 -0.00073 -0.00072 0.00101 D122 -3.14008 -0.00001 0.00013 -0.00037 -0.00024 -3.14033 D123 -3.13797 -0.00006 0.00008 -0.00167 -0.00158 -3.13955 D124 0.00340 -0.00004 0.00021 -0.00131 -0.00110 0.00230 D125 -0.00468 0.00010 0.00038 0.00186 0.00224 -0.00244 D126 3.13497 0.00013 0.00030 0.00283 0.00313 3.13809 D127 0.00116 0.00000 0.00010 0.00008 0.00018 0.00134 D128 -3.14124 0.00000 0.00007 0.00011 0.00018 -3.14106 D129 -3.14020 -0.00002 -0.00004 -0.00029 -0.00032 -3.14052 D130 0.00058 -0.00001 -0.00006 -0.00026 -0.00032 0.00026 D131 -0.00116 0.00001 -0.00024 0.00036 0.00013 -0.00104 D132 3.13955 0.00000 -0.00035 0.00046 0.00012 3.13966 D133 3.14125 0.00001 -0.00021 0.00034 0.00012 3.14137 D134 -0.00123 0.00000 -0.00032 0.00044 0.00011 -0.00112 D135 -0.00179 0.00001 0.00028 -0.00014 0.00014 -0.00165 D136 3.14063 -0.00002 -0.00002 -0.00039 -0.00042 3.14022 D137 3.14069 0.00001 0.00039 -0.00024 0.00015 3.14084 D138 -0.00007 -0.00002 0.00009 -0.00049 -0.00041 -0.00048 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.065910 0.001800 NO RMS Displacement 0.012566 0.001200 NO Predicted change in Energy=-1.218524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410927 0.525303 0.002355 2 6 0 -1.306482 -0.872023 -0.025474 3 6 0 -0.039574 -1.464554 -0.102402 4 6 0 1.117257 -0.676417 -0.125331 5 6 0 0.999569 0.719859 -0.119512 6 6 0 -0.264295 1.326665 -0.054231 7 6 0 -2.537956 -1.669762 0.020355 8 7 0 2.357727 -1.339050 -0.202106 9 6 0 -0.429612 2.785664 -0.055928 10 7 0 -3.751548 -1.164371 0.103803 11 6 0 -4.604945 -2.251033 0.118436 12 6 0 -3.867172 -3.458588 0.040163 13 7 0 -2.547761 -3.053778 -0.021161 14 7 0 0.632081 3.672274 -0.133839 15 6 0 0.105560 4.949647 -0.110381 16 6 0 -1.294610 4.753494 -0.014893 17 7 0 -1.590188 3.404122 0.015892 18 6 0 -6.004050 -2.294262 0.195751 19 6 0 -6.619252 -3.540481 0.192141 20 6 0 -5.867981 -4.731629 0.113618 21 6 0 -4.478134 -4.713884 0.036039 22 6 0 0.685383 6.218526 -0.161822 23 6 0 -0.184468 7.304547 -0.113599 24 6 0 -1.580554 7.129151 -0.017652 25 6 0 -2.150649 5.862580 0.032459 26 6 0 3.399732 -0.877658 0.410121 27 6 0 4.701332 -1.502272 0.304836 28 6 0 4.898374 -2.663918 -0.494902 29 6 0 6.176826 -3.238136 -0.570955 30 6 0 7.236694 -2.677464 0.128794 31 6 0 7.057331 -1.533819 0.923709 32 6 0 5.798959 -0.960757 1.004804 33 8 0 3.896432 -3.230702 -1.180408 34 1 0 -2.387891 0.989371 0.050691 35 1 0 0.091886 -2.541447 -0.129884 36 1 0 1.903667 1.314317 -0.204025 37 1 0 -1.745532 -3.658594 -0.087458 38 1 0 1.608864 3.437822 -0.199032 39 1 0 -6.575681 -1.374167 0.255677 40 1 0 -7.701574 -3.603580 0.250817 41 1 0 -6.385782 -5.686014 0.113417 42 1 0 -3.904131 -5.633498 -0.024645 43 1 0 1.759564 6.358576 -0.236079 44 1 0 0.222304 8.310565 -0.150824 45 1 0 -2.220111 8.005854 0.016891 46 1 0 -3.223695 5.720618 0.105399 47 1 0 3.330873 0.009670 1.053119 48 1 0 6.306183 -4.121834 -1.186426 49 1 0 8.219626 -3.134389 0.058323 50 1 0 7.893218 -1.106358 1.467019 51 1 0 5.639294 -0.075603 1.616035 52 1 0 3.077154 -2.692747 -1.002889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947750 0.0812119 0.0442482 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.8160171820 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38234189 A.U. after 10 cycles Convg = 0.8095D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041875 -0.000091898 0.000096298 2 6 -0.000071638 0.000045899 -0.000045895 3 6 -0.000038173 0.000017896 0.000041083 4 6 0.000161007 -0.000246645 0.000058052 5 6 -0.000118915 0.000103765 -0.000134947 6 6 0.000131473 -0.000009200 0.000084670 7 6 -0.000120735 -0.000051278 -0.000114321 8 7 -0.000078100 0.000107965 0.000028095 9 6 -0.000085919 -0.000055840 -0.000062290 10 7 0.000108073 0.000019921 0.000007459 11 6 -0.000037579 -0.000001841 -0.000072701 12 6 -0.000034106 -0.000017447 0.000028074 13 7 0.000003200 0.000090443 0.000049761 14 7 0.000019127 0.000172788 0.000005878 15 6 0.000024510 -0.000045714 -0.000083702 16 6 -0.000050511 -0.000031672 0.000012411 17 7 0.000021406 0.000093227 0.000027287 18 6 0.000055938 -0.000012039 0.000009432 19 6 0.000024746 0.000010506 0.000026646 20 6 -0.000050302 0.000007500 -0.000013420 21 6 0.000080698 -0.000012213 -0.000014892 22 6 0.000014728 0.000014165 0.000095897 23 6 -0.000034902 0.000007735 -0.000006872 24 6 0.000019023 -0.000009125 -0.000021938 25 6 0.000026292 0.000001578 0.000035571 26 6 0.000052819 -0.000073436 -0.000001920 27 6 -0.000124157 0.000114455 -0.000086330 28 6 0.000083261 -0.000102347 0.000019876 29 6 0.000043532 -0.000004413 0.000012068 30 6 -0.000033856 0.000039459 -0.000070491 31 6 0.000010611 -0.000007988 0.000027426 32 6 0.000051736 -0.000011488 0.000086974 33 8 0.000032268 -0.000003213 0.000027939 34 1 -0.000011742 0.000002705 -0.000032168 35 1 0.000064266 0.000047835 -0.000016518 36 1 -0.000012408 0.000082277 -0.000007207 37 1 0.000015374 -0.000058609 0.000035192 38 1 0.000017385 -0.000174615 0.000010922 39 1 0.000001697 0.000006816 -0.000021684 40 1 -0.000010033 -0.000001273 0.000011241 41 1 -0.000016178 0.000001510 0.000002261 42 1 -0.000003966 0.000003715 0.000014976 43 1 0.000010931 -0.000001910 -0.000013462 44 1 -0.000000844 -0.000001235 -0.000015802 45 1 0.000004684 0.000004563 -0.000011014 46 1 -0.000015205 0.000001754 0.000012003 47 1 0.000075468 -0.000010172 0.000015547 48 1 -0.000032642 -0.000005716 0.000004138 49 1 0.000013196 0.000000793 0.000021964 50 1 0.000006711 -0.000006286 -0.000011081 51 1 -0.000030266 0.000017020 -0.000020472 52 1 -0.000120105 0.000031323 -0.000030013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246645 RMS 0.000058324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000256929 RMS 0.000039699 Search for a local minimum. Step number 12 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -1.14D-05 DEPred=-1.22D-05 R= 9.32D-01 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 7.2983D-01 9.7372D-02 Trust test= 9.32D-01 RLast= 3.25D-02 DXMaxT set to 4.34D-01 ITU= 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00505 0.00827 0.01156 0.01343 0.01748 Eigenvalues --- 0.01770 0.01786 0.01789 0.01801 0.01909 Eigenvalues --- 0.01914 0.01919 0.01933 0.01940 0.01979 Eigenvalues --- 0.01986 0.01990 0.01997 0.02020 0.02023 Eigenvalues --- 0.02031 0.02034 0.02035 0.02036 0.02050 Eigenvalues --- 0.02062 0.02067 0.02072 0.02073 0.02083 Eigenvalues --- 0.02092 0.02100 0.02110 0.02113 0.02115 Eigenvalues --- 0.02121 0.02154 0.02156 0.02157 0.02160 Eigenvalues --- 0.02175 0.02201 0.02217 0.02226 0.02288 Eigenvalues --- 0.02302 0.02460 0.03727 0.08304 0.13959 Eigenvalues --- 0.15784 0.15944 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16050 0.16129 0.18107 0.21811 0.21996 Eigenvalues --- 0.22001 0.22445 0.22588 0.22590 0.22779 Eigenvalues --- 0.23182 0.23478 0.23616 0.23767 0.23808 Eigenvalues --- 0.24018 0.24387 0.24571 0.24768 0.24824 Eigenvalues --- 0.24997 0.25000 0.25026 0.25436 0.25637 Eigenvalues --- 0.26591 0.28747 0.32060 0.33388 0.33392 Eigenvalues --- 0.33407 0.33411 0.33416 0.33439 0.33469 Eigenvalues --- 0.33478 0.33545 0.33574 0.33594 0.33633 Eigenvalues --- 0.33650 0.33907 0.34088 0.34284 0.34757 Eigenvalues --- 0.35730 0.36346 0.38252 0.38308 0.39682 Eigenvalues --- 0.40652 0.40655 0.40712 0.41063 0.41399 Eigenvalues --- 0.41568 0.41962 0.42107 0.42140 0.42803 Eigenvalues --- 0.42954 0.44404 0.44757 0.44821 0.44975 Eigenvalues --- 0.45243 0.45380 0.45676 0.45869 0.46209 Eigenvalues --- 0.46659 0.47444 0.47461 0.47513 0.48291 Eigenvalues --- 0.48742 0.49609 0.49832 0.50055 0.53634 Eigenvalues --- 0.54585 0.57873 0.58761 0.66903 0.74579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.60037017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14685 -0.15777 0.04620 -0.08448 0.04919 Iteration 1 RMS(Cart)= 0.01156467 RMS(Int)= 0.00006316 Iteration 2 RMS(Cart)= 0.00009657 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64845 -0.00009 -0.00005 -0.00010 -0.00016 2.64830 R2 2.64572 0.00001 -0.00003 0.00008 0.00004 2.64576 R3 2.04593 0.00003 0.00000 0.00001 0.00001 2.04594 R4 2.64701 0.00006 0.00007 0.00020 0.00027 2.64728 R5 2.77411 -0.00004 -0.00002 -0.00008 -0.00010 2.77401 R6 2.64558 0.00005 -0.00004 0.00004 0.00000 2.64558 R7 2.05080 -0.00001 -0.00002 -0.00012 -0.00014 2.05066 R8 2.64796 0.00010 0.00008 0.00003 0.00010 2.64806 R9 2.66159 -0.00004 0.00040 -0.00017 0.00022 2.66182 R10 2.65224 -0.00008 0.00005 -0.00005 0.00000 2.65224 R11 2.05095 -0.00001 -0.00006 -0.00003 -0.00010 2.05086 R12 2.77475 0.00002 -0.00004 -0.00004 -0.00008 2.77467 R13 2.48927 -0.00010 0.00009 -0.00006 0.00004 2.48931 R14 2.61665 0.00006 -0.00004 0.00011 0.00007 2.61672 R15 2.44461 0.00003 0.00002 -0.00002 0.00001 2.44461 R16 2.61803 0.00002 -0.00004 0.00003 -0.00001 2.61802 R17 2.48884 -0.00004 0.00009 0.00005 0.00014 2.48898 R18 2.61120 -0.00001 -0.00005 0.00002 -0.00003 2.61117 R19 2.67823 0.00004 -0.00008 0.00007 -0.00001 2.67823 R20 2.64922 -0.00005 0.00010 0.00001 0.00011 2.64933 R21 2.61061 -0.00001 0.00001 0.00001 0.00001 2.61062 R22 2.63822 -0.00002 0.00008 -0.00007 0.00000 2.63823 R23 1.90269 0.00004 0.00002 -0.00003 0.00000 1.90269 R24 2.61128 0.00001 0.00001 0.00011 0.00012 2.61140 R25 1.90227 0.00003 0.00002 -0.00001 0.00002 1.90229 R26 2.67786 0.00003 -0.00008 0.00003 -0.00005 2.67781 R27 2.63811 -0.00005 0.00007 -0.00010 -0.00003 2.63809 R28 2.61105 -0.00001 -0.00005 -0.00006 -0.00012 2.61093 R29 2.64907 -0.00003 0.00010 0.00002 0.00012 2.64919 R30 2.62634 0.00003 -0.00009 -0.00002 -0.00010 2.62624 R31 2.05010 0.00002 0.00000 0.00000 0.00000 2.05010 R32 2.66539 -0.00002 0.00011 0.00003 0.00014 2.66553 R33 2.05176 0.00001 0.00000 -0.00003 -0.00003 2.05173 R34 2.63073 0.00004 -0.00009 0.00005 -0.00005 2.63069 R35 2.05187 0.00001 0.00000 -0.00002 -0.00002 2.05185 R36 2.05177 0.00001 0.00000 -0.00002 -0.00002 2.05175 R37 2.63100 0.00004 -0.00009 0.00003 -0.00006 2.63094 R38 2.05189 0.00001 0.00000 -0.00001 -0.00001 2.05188 R39 2.66513 -0.00001 0.00011 0.00004 0.00015 2.66529 R40 2.05183 0.00001 -0.00001 -0.00002 -0.00003 2.05180 R41 2.62646 0.00003 -0.00009 0.00000 -0.00009 2.62637 R42 2.05175 0.00001 0.00000 -0.00003 -0.00003 2.05172 R43 2.05007 0.00002 0.00000 0.00001 0.00001 2.05008 R44 2.73547 -0.00010 0.00012 0.00003 0.00016 2.73562 R45 2.07486 -0.00002 -0.00006 -0.00001 -0.00008 2.07479 R46 2.69100 0.00003 -0.00018 0.00013 -0.00006 2.69095 R47 2.66443 0.00000 -0.00003 0.00000 -0.00004 2.66440 R48 2.65232 0.00000 -0.00010 -0.00005 -0.00015 2.65217 R49 2.53185 0.00005 0.00007 0.00007 0.00014 2.53198 R50 2.62347 0.00002 0.00008 0.00012 0.00021 2.62367 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0.00001 0.00002 0.00003 0.00031 D106 -3.14065 0.00000 0.00002 0.00010 0.00012 -3.14053 D107 3.14118 0.00000 -0.00003 -0.00001 -0.00004 3.14115 D108 0.00025 0.00000 -0.00001 0.00007 0.00006 0.00031 D109 0.00698 0.00004 -0.00022 0.00098 0.00075 0.00773 D110 -3.13197 0.00003 -0.00003 0.00070 0.00067 -3.13130 D111 3.13362 0.00002 0.00015 -0.00202 -0.00187 3.13175 D112 -0.00533 0.00000 0.00034 -0.00230 -0.00195 -0.00728 D113 3.14063 -0.00001 0.00067 -0.00004 0.00063 3.14126 D114 -0.00203 -0.00004 0.00084 -0.00062 0.00021 -0.00182 D115 -0.00358 0.00000 0.00048 0.00023 0.00071 -0.00288 D116 3.13694 -0.00003 0.00064 -0.00035 0.00029 3.13724 D117 -3.14023 0.00001 -0.00045 0.00040 -0.00004 -3.14027 D118 0.00109 0.00001 -0.00029 0.00034 0.00005 0.00114 D119 0.00395 0.00000 -0.00026 0.00014 -0.00012 0.00383 D120 -3.13792 0.00000 -0.00010 0.00007 -0.00003 -3.13795 D121 0.00101 0.00000 -0.00040 -0.00039 -0.00079 0.00022 D122 -3.14033 -0.00001 -0.00015 -0.00045 -0.00060 -3.14093 D123 -3.13955 0.00002 -0.00056 0.00017 -0.00039 -3.13994 D124 0.00230 0.00001 -0.00031 0.00011 -0.00020 0.00210 D125 -0.00244 -0.00002 0.00115 0.00058 0.00173 -0.00071 D126 3.13809 -0.00005 0.00131 0.00001 0.00132 3.13942 D127 0.00134 0.00000 0.00008 0.00020 0.00028 0.00162 D128 -3.14106 -0.00001 0.00017 -0.00002 0.00015 -3.14091 D129 -3.14052 0.00001 -0.00017 0.00026 0.00009 -3.14043 D130 0.00026 0.00000 -0.00009 0.00005 -0.00004 0.00022 D131 -0.00104 0.00000 0.00014 0.00017 0.00031 -0.00072 D132 3.13966 0.00000 0.00005 0.00024 0.00029 3.13996 D133 3.14137 0.00001 0.00006 0.00038 0.00044 -3.14138 D134 -0.00112 0.00001 -0.00003 0.00045 0.00042 -0.00070 D135 -0.00165 0.00000 -0.00005 -0.00033 -0.00039 -0.00204 D136 3.14022 0.00000 -0.00021 -0.00027 -0.00048 3.13974 D137 3.14084 -0.00001 0.00004 -0.00041 -0.00037 3.14047 D138 -0.00048 0.00000 -0.00012 -0.00034 -0.00046 -0.00094 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.083624 0.001800 NO RMS Displacement 0.011572 0.001200 NO Predicted change in Energy=-5.700808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412012 0.521602 0.002732 2 6 0 -1.303134 -0.875303 -0.025104 3 6 0 -0.034161 -1.463668 -0.102585 4 6 0 1.120064 -0.671753 -0.126534 5 6 0 0.997838 0.724188 -0.120781 6 6 0 -0.268028 1.326719 -0.054728 7 6 0 -2.532043 -1.676895 0.020605 8 7 0 2.362644 -1.330733 -0.202804 9 6 0 -0.438182 2.785119 -0.055832 10 7 0 -3.746974 -1.175443 0.108508 11 6 0 -4.597116 -2.264666 0.120612 12 6 0 -3.855985 -3.469713 0.035743 13 7 0 -2.537873 -3.060795 -0.026395 14 7 0 0.618951 3.675209 -0.153463 15 6 0 0.088465 4.950862 -0.123102 16 6 0 -1.309116 4.750094 -0.002880 17 7 0 -1.599484 3.399839 0.035152 18 6 0 -5.995983 -2.312576 0.200457 19 6 0 -6.607325 -3.560612 0.192786 20 6 0 -5.852622 -4.749221 0.107638 21 6 0 -4.463021 -4.726892 0.027314 22 6 0 0.663101 6.221506 -0.187265 23 6 0 -0.209372 7.304702 -0.125716 24 6 0 -1.603025 7.124827 -0.004764 25 6 0 -2.167883 5.856511 0.057641 26 6 0 3.402527 -0.868271 0.412227 27 6 0 4.705710 -1.489918 0.307819 28 6 0 4.906798 -2.648894 -0.494727 29 6 0 6.186237 -3.220896 -0.569410 30 6 0 7.243721 -2.659898 0.133892 31 6 0 7.060720 -1.518587 0.931119 32 6 0 5.800970 -0.948228 1.011311 33 8 0 3.907041 -3.215326 -1.183850 34 1 0 -2.390412 0.982585 0.051680 35 1 0 0.101193 -2.540040 -0.128687 36 1 0 1.900107 1.321447 -0.204443 37 1 0 -1.734152 -3.662968 -0.098406 38 1 0 1.594904 3.443978 -0.239416 39 1 0 -6.570149 -1.394407 0.265495 40 1 0 -7.689299 -3.627549 0.253323 41 1 0 -6.367805 -5.705001 0.104413 42 1 0 -3.886133 -5.644343 -0.038370 43 1 0 1.735360 6.364735 -0.280700 44 1 0 0.193006 8.312093 -0.172000 45 1 0 -2.244621 7.999582 0.039484 46 1 0 -3.238986 5.710995 0.149696 47 1 0 3.330698 0.015958 1.059089 48 1 0 6.318393 -4.102887 -1.186649 49 1 0 8.227556 -3.115031 0.064327 50 1 0 7.894693 -1.090658 1.476966 51 1 0 5.638380 -0.065101 1.624695 52 1 0 3.087214 -2.678139 -1.007478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0947411 0.0812191 0.0442504 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.7631716060 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38235103 A.U. after 10 cycles Convg = 0.6705D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035833 -0.000090112 0.000022548 2 6 0.000064786 0.000019140 0.000025698 3 6 -0.000107023 0.000019978 -0.000026539 4 6 0.000169392 -0.000146786 0.000078685 5 6 -0.000102561 0.000072129 -0.000012581 6 6 0.000136996 -0.000007785 0.000096311 7 6 -0.000154370 -0.000055716 -0.000060466 8 7 -0.000080468 -0.000004212 -0.000165445 9 6 -0.000145917 -0.000086018 -0.000157512 10 7 0.000107694 0.000046491 0.000011453 11 6 -0.000080544 -0.000037608 -0.000020177 12 6 0.000021000 -0.000016408 0.000026168 13 7 0.000001844 0.000092700 0.000011671 14 7 0.000001885 0.000240226 -0.000024242 15 6 0.000073750 -0.000085715 0.000001702 16 6 -0.000033602 -0.000038414 -0.000066992 17 7 0.000039359 0.000099101 0.000097618 18 6 0.000118482 0.000003604 -0.000053873 19 6 0.000026747 0.000004071 0.000109722 20 6 -0.000076093 0.000005741 -0.000073957 21 6 0.000067246 0.000013532 -0.000029188 22 6 0.000014142 0.000028825 0.000098999 23 6 -0.000108141 0.000010856 -0.000019744 24 6 0.000092520 -0.000017178 -0.000038474 25 6 0.000007526 0.000007766 0.000102550 26 6 0.000065346 0.000110784 0.000142345 27 6 -0.000046779 0.000067722 -0.000110750 28 6 -0.000062249 -0.000139002 0.000060110 29 6 0.000119758 0.000050205 -0.000055817 30 6 -0.000063723 -0.000036550 0.000040804 31 6 -0.000072916 0.000021511 -0.000043726 32 6 0.000060441 0.000008223 0.000056775 33 8 0.000256210 -0.000066196 0.000098474 34 1 -0.000009478 0.000013566 -0.000025100 35 1 0.000021193 0.000025427 0.000038554 36 1 0.000034609 0.000146504 -0.000044055 37 1 0.000029719 -0.000063630 0.000028967 38 1 0.000010514 -0.000213323 0.000028751 39 1 -0.000019171 0.000003040 -0.000012813 40 1 -0.000020678 0.000002215 -0.000019106 41 1 0.000003397 -0.000001795 0.000023311 42 1 -0.000014769 -0.000000934 0.000027979 43 1 0.000013175 -0.000004441 -0.000034067 44 1 0.000031501 -0.000001808 -0.000012028 45 1 -0.000018489 0.000005633 -0.000007733 46 1 -0.000016862 0.000002039 -0.000001554 47 1 0.000008689 -0.000100058 -0.000090191 48 1 -0.000026837 -0.000027007 0.000023787 49 1 0.000017896 0.000002053 0.000010946 50 1 0.000014071 0.000005731 -0.000000260 51 1 -0.000021960 0.000014283 -0.000029786 52 1 -0.000311424 0.000097605 -0.000027751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311424 RMS 0.000075460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000276759 RMS 0.000045851 Search for a local minimum. Step number 13 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 DE= -9.14D-06 DEPred=-5.70D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 3.72D-02 DXNew= 7.2983D-01 1.1159D-01 Trust test= 1.60D+00 RLast= 3.72D-02 DXMaxT set to 4.34D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00036 0.00807 0.01154 0.01282 0.01752 Eigenvalues --- 0.01769 0.01787 0.01793 0.01800 0.01871 Eigenvalues --- 0.01913 0.01919 0.01936 0.01939 0.01975 Eigenvalues --- 0.01988 0.01991 0.01992 0.02021 0.02023 Eigenvalues --- 0.02028 0.02034 0.02035 0.02040 0.02054 Eigenvalues --- 0.02061 0.02071 0.02072 0.02073 0.02081 Eigenvalues --- 0.02092 0.02109 0.02113 0.02115 0.02117 Eigenvalues --- 0.02125 0.02152 0.02156 0.02160 0.02166 Eigenvalues --- 0.02172 0.02211 0.02217 0.02220 0.02289 Eigenvalues --- 0.02314 0.02943 0.03618 0.09665 0.14248 Eigenvalues --- 0.15692 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16049 Eigenvalues --- 0.16130 0.16555 0.18449 0.21776 0.21996 Eigenvalues --- 0.22006 0.22412 0.22589 0.22590 0.22942 Eigenvalues --- 0.23160 0.23556 0.23638 0.23779 0.23808 Eigenvalues --- 0.24039 0.24375 0.24617 0.24735 0.24885 Eigenvalues --- 0.25000 0.25004 0.25096 0.25522 0.25772 Eigenvalues --- 0.28698 0.29751 0.32217 0.33388 0.33392 Eigenvalues --- 0.33407 0.33415 0.33422 0.33439 0.33469 Eigenvalues --- 0.33516 0.33559 0.33576 0.33596 0.33633 Eigenvalues --- 0.33649 0.33900 0.34131 0.34321 0.35725 Eigenvalues --- 0.36084 0.37094 0.38252 0.38417 0.40285 Eigenvalues --- 0.40652 0.40663 0.40742 0.41195 0.41446 Eigenvalues --- 0.41571 0.42108 0.42131 0.42453 0.42939 Eigenvalues --- 0.43524 0.44399 0.44760 0.44880 0.45055 Eigenvalues --- 0.45308 0.45502 0.45876 0.46181 0.46612 Eigenvalues --- 0.47036 0.47448 0.47472 0.48288 0.48651 Eigenvalues --- 0.48859 0.49806 0.49989 0.50418 0.53685 Eigenvalues --- 0.57070 0.57896 0.59766 0.74392 0.96661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.83234655D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.66771 -0.62309 -1.67433 -0.57226 0.20196 Iteration 1 RMS(Cart)= 0.11573178 RMS(Int)= 0.00678478 Iteration 2 RMS(Cart)= 0.01482953 RMS(Int)= 0.00010635 Iteration 3 RMS(Cart)= 0.00019462 RMS(Int)= 0.00007241 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64830 -0.00002 -0.00040 -0.00094 -0.00135 2.64694 R2 2.64576 0.00000 0.00059 -0.00015 0.00043 2.64619 R3 2.04594 0.00002 -0.00022 0.00022 0.00000 2.04595 R4 2.64728 -0.00005 0.00117 0.00139 0.00256 2.64984 R5 2.77401 -0.00002 -0.00033 -0.00068 -0.00101 2.77300 R6 2.64558 0.00005 -0.00068 0.00043 -0.00025 2.64533 R7 2.05066 0.00004 -0.00076 -0.00050 -0.00125 2.04941 R8 2.64806 0.00001 0.00021 0.00062 0.00084 2.64890 R9 2.66182 -0.00017 0.00154 0.00073 0.00227 2.66409 R10 2.65224 -0.00010 0.00027 -0.00024 0.00003 2.65227 R11 2.05086 0.00004 -0.00063 -0.00022 -0.00086 2.05000 R12 2.77467 0.00003 -0.00075 -0.00012 -0.00087 2.77380 R13 2.48931 -0.00012 0.00071 -0.00014 0.00057 2.48988 R14 2.61672 0.00003 0.00003 0.00049 0.00054 2.61726 R15 2.44461 -0.00006 -0.00001 -0.00006 -0.00007 2.44455 R16 2.61802 0.00000 -0.00014 -0.00011 -0.00016 2.61786 R17 2.48898 -0.00010 0.00097 0.00054 0.00148 2.49046 R18 2.61117 -0.00002 -0.00004 -0.00031 -0.00036 2.61081 R19 2.67823 0.00004 -0.00019 -0.00001 -0.00020 2.67802 R20 2.64933 -0.00008 0.00093 0.00029 0.00122 2.65055 R21 2.61062 -0.00001 -0.00006 0.00022 0.00018 2.61081 R22 2.63823 -0.00001 -0.00014 0.00027 0.00013 2.63836 R23 1.90269 0.00005 -0.00054 0.00039 -0.00015 1.90254 R24 2.61140 -0.00004 0.00060 0.00051 0.00121 2.61261 R25 1.90229 0.00004 -0.00042 0.00050 0.00008 1.90237 R26 2.67781 0.00005 -0.00046 -0.00012 -0.00061 2.67721 R27 2.63809 -0.00003 0.00001 -0.00010 -0.00008 2.63800 R28 2.61093 0.00002 -0.00062 -0.00054 -0.00129 2.60965 R29 2.64919 -0.00006 0.00081 0.00057 0.00139 2.65058 R30 2.62624 0.00005 -0.00073 -0.00048 -0.00121 2.62503 R31 2.05010 0.00002 -0.00021 0.00016 -0.00004 2.05005 R32 2.66553 -0.00005 0.00088 0.00069 0.00156 2.66709 R33 2.05173 0.00002 -0.00034 0.00002 -0.00032 2.05141 R34 2.63069 0.00005 -0.00048 -0.00015 -0.00063 2.63006 R35 2.05185 0.00002 -0.00032 0.00001 -0.00030 2.05154 R36 2.05175 0.00002 -0.00029 0.00004 -0.00025 2.05150 R37 2.63094 0.00005 -0.00058 -0.00024 -0.00082 2.63012 R38 2.05188 0.00001 -0.00019 0.00006 -0.00013 2.05175 R39 2.66529 -0.00005 0.00084 0.00082 0.00165 2.66693 R40 2.05180 0.00002 -0.00038 0.00004 -0.00034 2.05146 R41 2.62637 0.00005 -0.00061 -0.00045 -0.00108 2.62529 R42 2.05172 0.00002 -0.00033 -0.00002 -0.00035 2.05137 R43 2.05008 0.00002 -0.00016 0.00017 0.00001 2.05009 R44 2.73562 -0.00011 0.00125 0.00054 0.00179 2.73742 R45 2.07479 0.00002 -0.00053 -0.00019 -0.00072 2.07406 R46 2.69095 0.00015 -0.00064 -0.00006 -0.00070 2.69025 R47 2.66440 0.00000 -0.00029 -0.00020 -0.00049 2.66391 R48 2.65217 0.00004 -0.00098 -0.00069 -0.00167 2.65050 R49 2.53198 0.00005 0.00040 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3.13948 D104 0.00005 0.00000 -0.00025 -0.00038 -0.00063 -0.00058 D105 0.00031 0.00000 0.00015 0.00001 0.00016 0.00046 D106 -3.14053 0.00000 0.00062 0.00078 0.00140 -3.13913 D107 3.14115 0.00000 -0.00032 -0.00030 -0.00063 3.14052 D108 0.00031 0.00000 0.00015 0.00047 0.00062 0.00093 D109 0.00773 -0.00005 -0.00290 0.00406 0.00113 0.00886 D110 -3.13130 -0.00008 -0.00240 0.00353 0.00110 -3.13020 D111 3.13175 0.00006 -0.00613 -0.00962 -0.01572 3.11603 D112 -0.00728 0.00004 -0.00563 -0.01015 -0.01575 -0.02303 D113 3.14126 -0.00005 0.00556 0.00201 0.00757 -3.13436 D114 -0.00182 -0.00008 0.00658 -0.00120 0.00538 0.00356 D115 -0.00288 -0.00003 0.00506 0.00254 0.00761 0.00473 D116 3.13724 -0.00006 0.00609 -0.00067 0.00542 -3.14053 D117 -3.14027 0.00003 -0.00245 0.00043 -0.00202 3.14089 D118 0.00114 0.00003 -0.00128 0.00092 -0.00036 0.00077 D119 0.00383 0.00001 -0.00196 -0.00010 -0.00205 0.00178 D120 -3.13795 0.00000 -0.00080 0.00040 -0.00039 -3.13834 D121 0.00022 0.00003 -0.00475 -0.00322 -0.00797 -0.00775 D122 -3.14093 0.00000 -0.00266 -0.00282 -0.00549 3.13677 D123 -3.13994 0.00006 -0.00574 -0.00010 -0.00583 3.13741 D124 0.00210 0.00003 -0.00365 0.00029 -0.00336 -0.00126 D125 -0.00071 -0.00011 0.01202 0.00671 0.01873 0.01802 D126 3.13942 -0.00014 0.01304 0.00351 0.01656 -3.12721 D127 0.00162 -0.00001 0.00128 0.00146 0.00273 0.00435 D128 -3.14091 -0.00001 0.00132 0.00047 0.00179 -3.13912 D129 -3.14043 0.00002 -0.00087 0.00105 0.00017 -3.14027 D130 0.00022 0.00001 -0.00084 0.00006 -0.00078 -0.00055 D131 -0.00072 -0.00001 0.00188 0.00101 0.00288 0.00216 D132 3.13996 0.00000 0.00160 0.00119 0.00279 -3.14044 D133 -3.14138 0.00000 0.00184 0.00199 0.00383 -3.13755 D134 -0.00070 0.00001 0.00157 0.00218 0.00374 0.00304 D135 -0.00204 0.00001 -0.00150 -0.00167 -0.00317 -0.00521 D136 3.13974 0.00002 -0.00268 -0.00218 -0.00486 3.13488 D137 3.14047 0.00000 -0.00122 -0.00186 -0.00308 3.13739 D138 -0.00094 0.00001 -0.00241 -0.00236 -0.00477 -0.00571 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.905379 0.001800 NO RMS Displacement 0.125410 0.001200 NO Predicted change in Energy=-6.684310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419856 0.491981 0.010701 2 6 0 -1.276800 -0.901107 -0.017725 3 6 0 0.007967 -1.456897 -0.099774 4 6 0 1.141330 -0.635889 -0.131505 5 6 0 0.984043 0.756992 -0.127490 6 6 0 -0.296935 1.325977 -0.055213 7 6 0 -2.485265 -1.732429 0.024704 8 7 0 2.400218 -1.266454 -0.202589 9 6 0 -0.503932 2.779137 -0.052016 10 7 0 -3.709100 -1.263560 0.160424 11 6 0 -4.534274 -2.371515 0.143448 12 6 0 -3.769266 -3.554100 -0.013285 13 7 0 -2.461886 -3.112988 -0.083573 14 7 0 0.490322 3.691638 -0.364890 15 6 0 -0.062083 4.954794 -0.261508 16 6 0 -1.404667 4.723461 0.127131 17 7 0 -1.644465 3.368637 0.245518 18 6 0 -5.930196 -2.457389 0.249948 19 6 0 -6.512015 -3.717654 0.196728 20 6 0 -5.732504 -4.883655 0.039403 21 6 0 -4.346276 -4.824203 -0.069469 22 6 0 0.454000 6.235703 -0.465632 23 6 0 -0.420076 7.299410 -0.261612 24 6 0 -1.759473 7.090334 0.130838 25 6 0 -2.266039 5.811947 0.328606 26 6 0 3.421253 -0.798892 0.439496 27 6 0 4.738331 -1.393536 0.339086 28 6 0 4.973789 -2.527117 -0.489309 29 6 0 6.260959 -3.080515 -0.554038 30 6 0 7.298567 -2.518109 0.179297 31 6 0 7.085254 -1.398507 0.997416 32 6 0 5.813821 -0.851593 1.071760 33 8 0 3.992457 -3.086954 -1.211010 34 1 0 -2.408944 0.928908 0.065187 35 1 0 0.173893 -2.528553 -0.112529 36 1 0 1.872360 1.375429 -0.199929 37 1 0 -1.649068 -3.691674 -0.217935 38 1 0 1.424514 3.480787 -0.675133 39 1 0 -6.522301 -1.556431 0.370643 40 1 0 -7.590157 -3.816095 0.276485 41 1 0 -6.228505 -5.848644 0.002373 42 1 0 -3.747857 -5.721961 -0.189750 43 1 0 1.484252 6.398540 -0.767120 44 1 0 -0.065592 8.315124 -0.407073 45 1 0 -2.402959 7.952065 0.278287 46 1 0 -3.294962 5.642944 0.628067 47 1 0 3.325151 0.056594 1.120320 48 1 0 6.416726 -3.946282 -1.187670 49 1 0 8.289803 -2.957863 0.115822 50 1 0 7.903018 -0.967350 1.564489 51 1 0 5.626870 0.012366 1.705052 52 1 0 3.170546 -2.552973 -1.045650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944092 0.0812315 0.0442974 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.1272342834 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38233999 A.U. after 13 cycles Convg = 0.6515D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068673 -0.000089228 -0.000832596 2 6 0.001293386 -0.000248350 0.000796203 3 6 -0.000808481 0.000124101 -0.000679059 4 6 0.000156156 0.000607970 0.000484437 5 6 0.000297549 -0.000173286 0.000971057 6 6 0.000187988 -0.000040499 0.000480972 7 6 -0.000626662 -0.000190323 0.000339824 8 7 -0.000104609 -0.000879131 -0.002004423 9 6 -0.001070550 -0.000246027 -0.001253730 10 7 0.000239724 0.000343741 0.000022204 11 6 -0.000558907 -0.000375122 0.000462642 12 6 0.000552577 -0.000052480 0.000042733 13 7 -0.000042666 0.000213070 -0.000319534 14 7 0.000129181 0.000925974 -0.000263894 15 6 0.000324937 -0.000541461 0.000551414 16 6 0.000208096 -0.000235130 -0.001058379 17 7 0.000242765 0.000198724 0.001180716 18 6 0.000819669 0.000152818 -0.000674345 19 6 0.000057845 -0.000101673 0.001003341 20 6 -0.000409744 0.000030699 -0.000708808 21 6 0.000023569 0.000235989 -0.000216603 22 6 0.000056681 0.000195418 0.000207238 23 6 -0.000854663 0.000283183 -0.000159901 24 6 0.000877854 -0.000316393 -0.000210211 25 6 -0.000161226 0.000060013 0.000882149 26 6 0.000536738 0.001265486 0.001161225 27 6 0.000552724 -0.000083578 -0.000253520 28 6 -0.001407454 -0.000708591 0.000353563 29 6 0.000961212 0.000645342 -0.000705680 30 6 -0.000396415 -0.000782461 0.001108616 31 6 -0.000897187 0.000276136 -0.000788556 32 6 0.000195833 0.000310715 -0.000071365 33 8 0.002476353 -0.000605637 0.000847504 34 1 -0.000056688 0.000114684 0.000064303 35 1 -0.000402301 -0.000173251 0.000564834 36 1 0.000274704 0.000649198 -0.000810109 37 1 0.000227219 -0.000088765 0.000007633 38 1 0.000061518 -0.000460285 0.000526358 39 1 -0.000235813 -0.000027605 0.000049977 40 1 -0.000137576 0.000055256 -0.000315796 41 1 0.000189277 -0.000045638 0.000251868 42 1 -0.000133600 -0.000045349 0.000183438 43 1 0.000044837 -0.000037096 -0.000234941 44 1 0.000339800 -0.000087140 0.000009485 45 1 -0.000254733 0.000083083 0.000005107 46 1 -0.000050132 0.000017279 -0.000138341 47 1 -0.000625787 -0.000754262 -0.000960097 48 1 0.000008299 -0.000249364 0.000218665 49 1 0.000091153 0.000031714 -0.000081311 50 1 0.000109079 0.000110537 0.000098260 51 1 0.000035397 0.000000735 -0.000147312 52 1 -0.002405599 0.000706261 0.000012748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002476353 RMS 0.000597293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002157935 RMS 0.000443945 Search for a local minimum. Step number 14 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= 1.10D-05 DEPred=-6.68D-05 R=-1.65D-01 Trust test=-1.65D-01 RLast= 4.10D-01 DXMaxT set to 2.17D-01 ITU= -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00120 0.00703 0.01039 0.01168 0.01751 Eigenvalues --- 0.01769 0.01783 0.01795 0.01801 0.01870 Eigenvalues --- 0.01910 0.01919 0.01926 0.01937 0.01941 Eigenvalues --- 0.01984 0.01990 0.01992 0.02015 0.02022 Eigenvalues --- 0.02024 0.02034 0.02036 0.02038 0.02056 Eigenvalues --- 0.02058 0.02072 0.02073 0.02074 0.02084 Eigenvalues --- 0.02097 0.02106 0.02113 0.02113 0.02116 Eigenvalues --- 0.02119 0.02152 0.02157 0.02160 0.02161 Eigenvalues --- 0.02172 0.02214 0.02218 0.02219 0.02291 Eigenvalues --- 0.02305 0.02820 0.03538 0.08669 0.13472 Eigenvalues --- 0.15595 0.15969 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16018 0.16042 Eigenvalues --- 0.16185 0.16709 0.17884 0.21554 0.21962 Eigenvalues --- 0.22005 0.22149 0.22589 0.22590 0.22790 Eigenvalues --- 0.23068 0.23560 0.23625 0.23701 0.23786 Eigenvalues --- 0.24005 0.24125 0.24599 0.24744 0.24904 Eigenvalues --- 0.25000 0.25011 0.25173 0.25728 0.25954 Eigenvalues --- 0.28775 0.29587 0.31992 0.33388 0.33392 Eigenvalues --- 0.33407 0.33415 0.33419 0.33439 0.33467 Eigenvalues --- 0.33514 0.33560 0.33576 0.33596 0.33632 Eigenvalues --- 0.33649 0.33885 0.34129 0.34323 0.35745 Eigenvalues --- 0.36106 0.36860 0.38252 0.38455 0.40258 Eigenvalues --- 0.40652 0.40657 0.40745 0.41184 0.41397 Eigenvalues --- 0.41564 0.42109 0.42136 0.42462 0.42944 Eigenvalues --- 0.43515 0.44397 0.44764 0.44864 0.44992 Eigenvalues --- 0.45320 0.45525 0.45874 0.46166 0.46615 Eigenvalues --- 0.47013 0.47449 0.47471 0.48293 0.48692 Eigenvalues --- 0.48888 0.49783 0.49996 0.50468 0.53807 Eigenvalues --- 0.56948 0.57916 0.59269 0.74320 0.94797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.18986779D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.62702 -4.69558 4.32691 0.52575 0.21590 Iteration 1 RMS(Cart)= 0.10020456 RMS(Int)= 0.00496416 Iteration 2 RMS(Cart)= 0.01027039 RMS(Int)= 0.00006630 Iteration 3 RMS(Cart)= 0.00009273 RMS(Int)= 0.00005674 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64694 0.00066 0.00115 0.00000 0.00116 2.64810 R2 2.64619 -0.00025 -0.00037 -0.00009 -0.00045 2.64573 R3 2.04595 0.00002 0.00006 -0.00003 0.00004 2.04599 R4 2.64984 -0.00104 -0.00252 0.00009 -0.00242 2.64741 R5 2.77300 0.00010 0.00093 -0.00010 0.00083 2.77383 R6 2.64533 0.00022 0.00051 0.00010 0.00061 2.64594 R7 2.04941 0.00054 0.00130 0.00000 0.00130 2.05071 R8 2.64890 -0.00059 -0.00063 0.00025 -0.00039 2.64851 R9 2.66409 -0.00134 -0.00281 0.00016 -0.00265 2.66144 R10 2.65227 -0.00049 -0.00037 -0.00037 -0.00074 2.65153 R11 2.05000 0.00058 0.00093 0.00006 0.00099 2.05099 R12 2.77380 -0.00004 0.00107 -0.00049 0.00058 2.77438 R13 2.48988 -0.00033 -0.00087 0.00001 -0.00085 2.48902 R14 2.61726 -0.00029 -0.00037 -0.00002 -0.00041 2.61686 R15 2.44455 -0.00078 0.00008 0.00000 0.00007 2.44462 R16 2.61786 -0.00020 0.00025 -0.00015 0.00002 2.61788 R17 2.49046 -0.00093 -0.00169 -0.00020 -0.00186 2.48860 R18 2.61081 -0.00007 0.00036 -0.00001 0.00037 2.61118 R19 2.67802 0.00003 0.00037 0.00002 0.00039 2.67841 R20 2.65055 -0.00040 -0.00146 0.00004 -0.00142 2.64913 R21 2.61081 -0.00003 -0.00013 -0.00001 -0.00015 2.61066 R22 2.63836 0.00005 -0.00019 -0.00002 -0.00021 2.63815 R23 1.90254 0.00019 0.00029 -0.00008 0.00021 1.90274 R24 2.61261 -0.00041 -0.00113 0.00019 -0.00103 2.61158 R25 1.90237 0.00036 0.00005 0.00023 0.00028 1.90265 R26 2.67721 0.00022 0.00077 0.00006 0.00086 2.67806 R27 2.63800 0.00009 -0.00006 -0.00001 -0.00009 2.63792 R28 2.60965 0.00065 0.00128 0.00033 0.00170 2.61135 R29 2.65058 -0.00044 -0.00155 -0.00003 -0.00157 2.64900 R30 2.62503 0.00032 0.00135 -0.00005 0.00131 2.62634 R31 2.05005 0.00006 0.00011 -0.00003 0.00008 2.05013 R32 2.66709 -0.00040 -0.00171 0.00004 -0.00167 2.66542 R33 2.05141 0.00014 0.00038 -0.00004 0.00034 2.05175 R34 2.63006 0.00014 0.00082 -0.00004 0.00078 2.63084 R35 2.05154 0.00011 0.00035 -0.00004 0.00031 2.05185 R36 2.05150 0.00010 0.00030 -0.00003 0.00026 2.05176 R37 2.63012 0.00017 0.00101 -0.00008 0.00092 2.63104 R38 2.05175 0.00007 0.00017 -0.00004 0.00014 2.05189 R39 2.66693 -0.00042 -0.00178 0.00002 -0.00175 2.66518 R40 2.05146 0.00015 0.00042 -0.00005 0.00036 2.05182 R41 2.62529 0.00032 0.00121 -0.00002 0.00120 2.62649 R42 2.05137 0.00014 0.00039 -0.00002 0.00036 2.05174 R43 2.05009 0.00004 0.00005 -0.00004 0.00001 2.05010 R44 2.73742 -0.00026 -0.00211 0.00002 -0.00209 2.73533 R45 2.07406 0.00029 0.00074 -0.00010 0.00064 2.07470 R46 2.69025 0.00134 0.00097 0.00009 0.00106 2.69131 R47 2.66391 -0.00001 0.00052 -0.00006 0.00046 2.66437 R48 2.65050 0.00049 0.00174 -0.00009 0.00165 2.65215 R49 2.53342 0.00019 -0.00152 0.00010 -0.00143 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0.00017 0.00047 0.00002 0.00049 2.07837 A86 2.10309 -0.00018 -0.00155 0.00005 -0.00150 2.10159 A87 2.10221 0.00001 0.00108 -0.00006 0.00101 2.10322 A88 2.11796 -0.00006 -0.00093 -0.00001 -0.00093 2.11702 A89 2.06801 0.00005 0.00010 0.00001 0.00010 2.06811 A90 2.09722 0.00001 0.00083 0.00000 0.00083 2.09805 A91 1.86647 0.00181 0.00385 0.00012 0.00397 1.87044 D1 0.01104 -0.00009 -0.00404 -0.00127 -0.00531 0.00573 D2 -3.11883 -0.00017 -0.00964 -0.00164 -0.01128 -3.13011 D3 3.13224 0.00000 -0.00257 0.00040 -0.00217 3.13007 D4 0.00237 -0.00008 -0.00817 0.00003 -0.00814 -0.00577 D5 -0.01897 -0.00005 0.00152 0.00101 0.00253 -0.01644 D6 3.11808 -0.00005 -0.00305 0.00103 -0.00203 3.11605 D7 -3.14019 -0.00014 0.00005 -0.00066 -0.00060 -3.14079 D8 -0.00314 -0.00014 -0.00452 -0.00064 -0.00516 -0.00830 D9 0.01796 0.00010 0.00389 0.00031 0.00421 0.02216 D10 3.12818 0.00013 0.01397 -0.00018 0.01379 -3.14121 D11 -3.13579 0.00019 0.00970 0.00070 0.01040 -3.12539 D12 -0.02556 0.00021 0.01978 0.00020 0.01998 -0.00558 D13 -0.06644 -0.00006 0.04118 -0.00462 0.03656 -0.02988 D14 3.06774 0.00010 0.04764 -0.00352 0.04411 3.11186 D15 3.08722 -0.00015 0.03540 -0.00499 0.03041 3.11763 D16 -0.06178 0.00002 0.04186 -0.00390 0.03796 -0.02382 D17 -0.03853 0.00001 -0.00120 0.00089 -0.00031 -0.03885 D18 3.13203 0.00004 0.00500 0.00128 0.00627 3.13830 D19 3.13288 -0.00001 -0.01075 0.00137 -0.00937 3.12350 D20 0.02026 0.00002 -0.00456 0.00176 -0.00280 0.01746 D21 0.03038 -0.00014 -0.00136 -0.00116 -0.00251 0.02787 D22 -3.09177 -0.00028 0.01361 -0.00165 0.01196 -3.07981 D23 3.14133 -0.00013 -0.00784 -0.00160 -0.00945 3.13188 D24 0.01918 -0.00027 0.00712 -0.00209 0.00503 0.02420 D25 -2.48415 -0.00064 -0.03993 0.00025 -0.03968 -2.52383 D26 0.68753 -0.00064 -0.03351 0.00067 -0.03284 0.65469 D27 -0.00192 0.00017 0.00121 0.00022 0.00142 -0.00050 D28 -3.13880 0.00017 0.00596 0.00019 0.00614 -3.13266 D29 3.11964 0.00033 -0.01409 0.00076 -0.01333 3.10632 D30 -0.01724 0.00033 -0.00934 0.00073 -0.00861 -0.02585 D31 -2.92092 -0.00002 -0.16054 0.00897 -0.15156 -3.07248 D32 0.22095 0.00004 -0.16097 0.01147 -0.14950 0.07145 D33 0.21601 -0.00002 -0.16524 0.00900 -0.15624 0.05977 D34 -2.92531 0.00004 -0.16567 0.01150 -0.15418 -3.07948 D35 3.13583 0.00007 0.00481 0.00064 0.00545 3.14128 D36 0.00093 -0.00007 -0.00103 -0.00035 -0.00137 -0.00045 D37 -3.13340 -0.00011 -0.00681 -0.00042 -0.00724 -3.14064 D38 -0.02248 -0.00010 0.01529 -0.00278 0.01251 -0.00997 D39 0.00159 0.00003 -0.00106 0.00055 -0.00051 0.00108 D40 3.11252 0.00004 0.02104 -0.00181 0.01924 3.13176 D41 -3.09474 -0.00003 0.00099 -0.00147 -0.00044 -3.09519 D42 0.08301 -0.00124 -0.02014 0.00169 -0.01849 0.06452 D43 3.13888 -0.00005 0.00137 0.00094 0.00229 3.14117 D44 0.06746 0.00014 -0.05160 0.00674 -0.04483 0.02263 D45 -0.00296 -0.00011 0.00175 -0.00128 0.00046 -0.00250 D46 -3.07438 0.00009 -0.05122 0.00452 -0.04666 -3.12104 D47 -3.14158 0.00005 0.00022 -0.00057 -0.00035 3.14126 D48 0.00026 0.00011 -0.00016 0.00168 0.00151 0.00178 D49 -0.00309 0.00009 0.00273 0.00002 0.00274 -0.00035 D50 -3.14065 -0.00002 -0.00134 -0.00006 -0.00140 3.14114 D51 0.00401 -0.00007 -0.00333 0.00030 -0.00303 0.00098 D52 -3.13681 -0.00008 -0.00421 0.00008 -0.00414 -3.14095 D53 -3.14115 0.00002 0.00026 0.00037 0.00062 -3.14052 D54 0.00122 0.00002 -0.00062 0.00014 -0.00048 0.00074 D55 3.13752 0.00007 0.00390 -0.00011 0.00379 3.14130 D56 -0.00492 0.00009 0.00490 -0.00010 0.00481 -0.00011 D57 0.00028 -0.00004 -0.00049 -0.00019 -0.00068 -0.00040 D58 3.14103 -0.00002 0.00051 -0.00018 0.00034 3.14136 D59 -0.00330 0.00002 0.00260 -0.00049 0.00210 -0.00120 D60 -3.11449 0.00002 -0.01932 0.00185 -0.01746 -3.13196 D61 3.13741 0.00003 0.00361 -0.00023 0.00337 3.14078 D62 0.02621 0.00003 -0.01830 0.00211 -0.01619 0.01002 D63 -0.00201 0.00003 0.00136 0.00002 0.00139 -0.00062 D64 -3.14146 -0.00002 -0.00061 0.00014 -0.00046 3.14126 D65 3.14060 0.00002 0.00020 -0.00027 -0.00007 3.14053 D66 0.00115 -0.00003 -0.00177 -0.00016 -0.00192 -0.00078 D67 0.00420 0.00006 -0.00247 0.00030 -0.00216 0.00204 D68 -3.13257 0.00001 -0.00578 -0.00017 -0.00595 -3.13852 D69 3.07641 -0.00018 0.04990 -0.00554 0.04438 3.12079 D70 -0.06036 -0.00023 0.04659 -0.00602 0.04060 -0.01976 D71 -0.00422 0.00000 0.00248 0.00070 0.00318 -0.00105 D72 3.13875 -0.00002 0.00206 -0.00002 0.00204 3.14079 D73 3.13317 0.00005 0.00536 0.00111 0.00648 3.13965 D74 -0.00704 0.00003 0.00494 0.00039 0.00534 -0.00171 D75 3.14127 0.00003 0.00018 0.00035 0.00054 -3.14138 D76 -0.00144 0.00004 0.00143 0.00031 0.00175 0.00031 D77 0.00522 -0.00003 -0.00362 -0.00020 -0.00382 0.00140 D78 -3.13749 -0.00002 -0.00237 -0.00024 -0.00261 -3.14010 D79 0.00251 -0.00007 -0.00147 -0.00145 -0.00292 -0.00042 D80 -3.14065 -0.00004 -0.00099 -0.00064 -0.00163 3.14091 D81 0.00395 -0.00001 -0.00285 -0.00015 -0.00301 0.00094 D82 -3.13961 0.00000 -0.00181 0.00021 -0.00159 -3.14120 D83 -3.13595 -0.00003 -0.00336 -0.00103 -0.00440 -3.14036 D84 0.00367 -0.00002 -0.00232 -0.00067 -0.00299 0.00068 D85 -0.00089 0.00003 0.00082 0.00008 0.00090 0.00000 D86 3.14153 0.00002 0.00029 -0.00001 0.00027 -3.14138 D87 3.14156 0.00001 -0.00020 0.00006 -0.00014 3.14142 D88 0.00080 -0.00001 -0.00074 -0.00003 -0.00076 0.00003 D89 0.00005 0.00002 -0.00004 0.00009 0.00005 0.00010 D90 -3.14115 0.00000 -0.00020 -0.00011 -0.00031 -3.14146 D91 3.14082 0.00003 0.00048 0.00018 0.00066 3.14149 D92 -0.00038 0.00001 0.00033 -0.00002 0.00031 -0.00007 D93 0.00137 -0.00004 -0.00103 -0.00014 -0.00117 0.00020 D94 3.14083 0.00000 0.00093 -0.00026 0.00068 3.14151 D95 -3.14061 -0.00003 -0.00087 0.00006 -0.00081 -3.14143 D96 -0.00115 0.00002 0.00108 -0.00005 0.00103 -0.00012 D97 -0.00063 0.00000 0.00043 -0.00023 0.00021 -0.00042 D98 3.14088 0.00000 0.00055 0.00016 0.00071 3.14159 D99 -3.14111 -0.00001 -0.00081 -0.00019 -0.00100 3.14108 D100 0.00040 -0.00001 -0.00069 0.00019 -0.00049 -0.00010 D101 -0.00220 0.00002 0.00146 0.00047 0.00193 -0.00027 D102 3.14092 0.00000 0.00065 -0.00004 0.00062 3.14154 D103 3.13948 0.00002 0.00134 0.00009 0.00143 3.14091 D104 -0.00058 0.00000 0.00053 -0.00042 0.00012 -0.00047 D105 0.00046 -0.00002 -0.00021 -0.00026 -0.00047 0.00000 D106 -3.13913 -0.00003 -0.00127 -0.00063 -0.00191 -3.14103 D107 3.14052 0.00001 0.00061 0.00024 0.00085 3.14137 D108 0.00093 0.00000 -0.00046 -0.00013 -0.00058 0.00034 D109 0.00886 -0.00077 -0.00001 0.00186 0.00188 0.01074 D110 -3.13020 -0.00093 -0.00046 0.00153 0.00108 -3.12911 D111 3.11603 0.00035 0.02011 -0.00113 0.01896 3.13499 D112 -0.02303 0.00018 0.01965 -0.00146 0.01817 -0.00486 D113 -3.13436 -0.00048 -0.00846 -0.00024 -0.00870 3.14012 D114 0.00356 -0.00064 -0.00654 -0.00027 -0.00681 -0.00325 D115 0.00473 -0.00031 -0.00801 0.00008 -0.00793 -0.00320 D116 -3.14053 -0.00047 -0.00609 0.00006 -0.00603 3.13662 D117 3.14089 0.00029 0.00235 0.00042 0.00277 -3.13952 D118 0.00077 0.00017 0.00103 0.00009 0.00111 0.00189 D119 0.00178 0.00012 0.00191 0.00010 0.00200 0.00377 D120 -3.13834 0.00001 0.00059 -0.00024 0.00034 -3.13800 D121 -0.00775 0.00028 0.00855 -0.00011 0.00845 0.00070 D122 3.13677 0.00010 0.00554 -0.00010 0.00544 -3.14098 D123 3.13741 0.00043 0.00669 -0.00009 0.00660 -3.13918 D124 -0.00126 0.00025 0.00367 -0.00008 0.00359 0.00233 D125 0.01802 -0.00103 -0.02036 0.00018 -0.02018 -0.00216 D126 -3.12721 -0.00119 -0.01846 0.00016 -0.01830 3.13767 D127 0.00435 -0.00006 -0.00296 -0.00004 -0.00299 0.00136 D128 -3.13912 -0.00010 -0.00227 0.00005 -0.00222 -3.14134 D129 -3.14027 0.00013 0.00017 -0.00005 0.00012 -3.14015 D130 -0.00055 0.00009 0.00085 0.00004 0.00090 0.00034 D131 0.00216 -0.00013 -0.00322 0.00022 -0.00300 -0.00084 D132 -3.14044 -0.00005 -0.00281 0.00026 -0.00255 3.14020 D133 -3.13755 -0.00009 -0.00390 0.00013 -0.00378 -3.14132 D134 0.00304 -0.00001 -0.00349 0.00017 -0.00333 -0.00028 D135 -0.00521 0.00010 0.00369 -0.00024 0.00344 -0.00177 D136 3.13488 0.00021 0.00503 0.00009 0.00512 3.14001 D137 3.13739 0.00002 0.00328 -0.00028 0.00299 3.14038 D138 -0.00571 0.00013 0.00462 0.00005 0.00467 -0.00103 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.766641 0.001800 NO RMS Displacement 0.106533 0.001200 NO Predicted change in Energy=-5.049294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413933 0.523688 0.000372 2 6 0 -1.304475 -0.873072 -0.027343 3 6 0 -0.035036 -1.460776 -0.103454 4 6 0 1.119344 -0.668681 -0.125101 5 6 0 0.996524 0.727438 -0.117200 6 6 0 -0.269710 1.328644 -0.054173 7 6 0 -2.533175 -1.674864 0.017361 8 7 0 2.361152 -1.329016 -0.198495 9 6 0 -0.438564 2.787040 -0.055064 10 7 0 -3.747378 -1.173831 0.114925 11 6 0 -4.597604 -2.263028 0.123384 12 6 0 -3.857102 -3.467636 0.026048 13 7 0 -2.539196 -3.058476 -0.039199 14 7 0 0.617727 3.673688 -0.186320 15 6 0 0.091504 4.950904 -0.144984 16 6 0 -1.302473 4.753874 0.017427 17 7 0 -1.595136 3.404359 0.069494 18 6 0 -5.995935 -2.311393 0.210237 19 6 0 -6.607512 -3.559320 0.196530 20 6 0 -5.853562 -4.747347 0.098544 21 6 0 -4.464305 -4.724632 0.011309 22 6 0 0.667120 6.219735 -0.230661 23 6 0 -0.200587 7.305327 -0.146747 24 6 0 -1.590413 7.129320 0.016045 25 6 0 -2.156269 5.862603 0.099722 26 6 0 3.402300 -0.868021 0.415504 27 6 0 4.703297 -1.494057 0.312244 28 6 0 4.901298 -2.653549 -0.490663 29 6 0 6.179139 -3.229095 -0.565272 30 6 0 7.237907 -2.671521 0.138808 31 6 0 7.057970 -1.530074 0.936504 32 6 0 5.799943 -0.955947 1.016295 33 8 0 3.899965 -3.217176 -1.179806 34 1 0 -2.392478 0.984519 0.048314 35 1 0 0.100971 -2.537130 -0.127885 36 1 0 1.897716 1.327486 -0.193059 37 1 0 -1.736054 -3.659968 -0.122819 38 1 0 1.588670 3.438213 -0.311000 39 1 0 -6.569606 -1.393653 0.285214 40 1 0 -7.689171 -3.626567 0.262259 41 1 0 -6.368991 -5.702972 0.090912 42 1 0 -3.888001 -5.641727 -0.063892 43 1 0 1.736450 6.360067 -0.356464 44 1 0 0.202600 8.311575 -0.208530 45 1 0 -2.228260 8.005845 0.076614 46 1 0 -3.224474 5.720062 0.224430 47 1 0 3.333952 0.017983 1.060236 48 1 0 6.308654 -4.111337 -1.182742 49 1 0 8.220374 -3.129697 0.069543 50 1 0 7.892990 -1.104734 1.482767 51 1 0 5.639569 -0.072456 1.629812 52 1 0 3.081029 -2.678530 -1.002133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0946580 0.0812826 0.0442581 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.8240275892 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38237749 A.U. after 13 cycles Convg = 0.5223D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051081 -0.000007950 -0.000036876 2 6 0.000137302 -0.000010386 0.000045339 3 6 -0.000080765 0.000029900 -0.000094684 4 6 0.000076525 0.000002337 -0.000027432 5 6 0.000013040 -0.000035834 0.000308948 6 6 -0.000121765 -0.000036016 -0.000057080 7 6 0.000021030 -0.000003897 0.000051264 8 7 -0.000032954 -0.000089509 -0.000165964 9 6 0.000024885 0.000070405 0.000038111 10 7 -0.000010440 0.000022717 0.000036805 11 6 -0.000063319 -0.000038434 0.000056417 12 6 0.000042415 -0.000014925 -0.000009718 13 7 -0.000032882 0.000063246 -0.000055867 14 7 0.000026860 0.000276662 -0.000121511 15 6 0.000059367 -0.000141073 0.000169944 16 6 -0.000037344 0.000062298 -0.000127368 17 7 0.000109352 -0.000104232 -0.000071449 18 6 0.000046166 0.000008142 -0.000048381 19 6 0.000002405 -0.000005617 0.000071641 20 6 -0.000019065 0.000009674 -0.000062690 21 6 -0.000010358 0.000029136 -0.000020997 22 6 -0.000033885 0.000032108 0.000031900 23 6 -0.000098867 -0.000037729 -0.000018002 24 6 0.000058558 0.000021340 -0.000055037 25 6 0.000012852 0.000042027 0.000051156 26 6 -0.000004523 0.000118545 0.000105109 27 6 0.000059184 -0.000059320 0.000008697 28 6 -0.000139405 -0.000039902 0.000001866 29 6 0.000065038 0.000054384 -0.000051805 30 6 -0.000024654 -0.000058484 0.000083037 31 6 -0.000057422 0.000016138 -0.000053600 32 6 0.000022447 0.000013722 -0.000015695 33 8 0.000168867 -0.000046122 0.000048132 34 1 0.000007192 0.000002766 -0.000020500 35 1 -0.000002491 -0.000004675 0.000025311 36 1 0.000116686 0.000182587 0.000236170 37 1 0.000013409 -0.000065194 0.000007110 38 1 -0.000160550 -0.000261881 -0.000142818 39 1 -0.000019971 -0.000002064 -0.000000162 40 1 -0.000016226 0.000002808 -0.000023381 41 1 0.000010461 -0.000003496 0.000024452 42 1 -0.000005255 -0.000007077 0.000013791 43 1 0.000007787 -0.000003721 -0.000019201 44 1 0.000034061 0.000005053 -0.000005445 45 1 -0.000019401 -0.000006115 -0.000001658 46 1 -0.000013533 -0.000003769 -0.000010995 47 1 -0.000087589 -0.000063435 -0.000105044 48 1 0.000004951 -0.000015559 0.000015676 49 1 0.000014871 0.000003029 -0.000007427 50 1 0.000014684 0.000014461 0.000011619 51 1 0.000004640 0.000003430 -0.000010030 52 1 -0.000133456 0.000079498 -0.000001675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308948 RMS 0.000074159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000450304 RMS 0.000081640 Search for a local minimum. Step number 15 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 DE= -3.75D-05 DEPred=-5.05D-05 R= 7.43D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 3.6492D-01 1.0194D+00 Trust test= 7.43D-01 RLast= 3.40D-01 DXMaxT set to 3.65D-01 ITU= 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00003 0.00777 0.01102 0.01155 0.01683 Eigenvalues --- 0.01752 0.01770 0.01792 0.01803 0.01830 Eigenvalues --- 0.01913 0.01918 0.01935 0.01941 0.01961 Eigenvalues --- 0.01986 0.01989 0.01995 0.02016 0.02021 Eigenvalues --- 0.02023 0.02033 0.02034 0.02041 0.02056 Eigenvalues --- 0.02064 0.02068 0.02072 0.02073 0.02087 Eigenvalues --- 0.02095 0.02110 0.02111 0.02114 0.02118 Eigenvalues --- 0.02127 0.02154 0.02156 0.02160 0.02171 Eigenvalues --- 0.02173 0.02217 0.02218 0.02261 0.02299 Eigenvalues --- 0.02335 0.03277 0.03571 0.08567 0.13687 Eigenvalues --- 0.15622 0.15945 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16025 0.16050 Eigenvalues --- 0.16070 0.17019 0.17596 0.21747 0.21980 Eigenvalues --- 0.22005 0.22414 0.22588 0.22592 0.22747 Eigenvalues --- 0.23230 0.23577 0.23659 0.23785 0.23834 Eigenvalues --- 0.24101 0.24284 0.24611 0.24744 0.24966 Eigenvalues --- 0.24988 0.25023 0.25174 0.25539 0.26825 Eigenvalues --- 0.28790 0.31293 0.32746 0.33388 0.33392 Eigenvalues --- 0.33407 0.33415 0.33422 0.33440 0.33469 Eigenvalues --- 0.33520 0.33560 0.33593 0.33621 0.33645 Eigenvalues --- 0.33649 0.33934 0.34135 0.34328 0.35624 Eigenvalues --- 0.35849 0.37893 0.38267 0.38637 0.40238 Eigenvalues --- 0.40646 0.40706 0.40794 0.41051 0.41407 Eigenvalues --- 0.41781 0.42102 0.42117 0.42394 0.42926 Eigenvalues --- 0.43833 0.44446 0.44758 0.44953 0.45057 Eigenvalues --- 0.45374 0.45534 0.45862 0.46142 0.46579 Eigenvalues --- 0.47428 0.47467 0.47492 0.48278 0.48710 Eigenvalues --- 0.49559 0.49810 0.50005 0.53040 0.53626 Eigenvalues --- 0.57705 0.58451 0.61379 0.74281 38.94253 Eigenvalue 1 is 2.81D-05 Eigenvector: D34 D32 D33 D31 D44 1 -0.45214 -0.44329 -0.42463 -0.41578 -0.18085 D70 D69 D46 D15 D13 1 0.16981 0.16895 -0.15637 0.13224 0.12988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.07839775D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.64525 0.93129 -5.98445 1.67964 0.72827 Iteration 1 RMS(Cart)= 0.12061775 RMS(Int)= 0.00807163 Iteration 2 RMS(Cart)= 0.02284913 RMS(Int)= 0.00025736 Iteration 3 RMS(Cart)= 0.00046065 RMS(Int)= 0.00010307 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00010307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64810 0.00009 -0.00135 0.00008 -0.00128 2.64683 R2 2.64573 -0.00001 0.00023 -0.00019 0.00004 2.64577 R3 2.04599 0.00000 0.00011 0.00009 0.00020 2.04618 R4 2.64741 -0.00012 0.00190 -0.00007 0.00182 2.64924 R5 2.77383 0.00006 -0.00114 0.00011 -0.00103 2.77280 R6 2.64594 -0.00008 0.00089 0.00007 0.00097 2.64690 R7 2.05071 0.00003 -0.00061 0.00001 -0.00060 2.05011 R8 2.64851 -0.00024 0.00178 -0.00005 0.00173 2.65025 R9 2.66144 -0.00018 0.00019 -0.00001 0.00017 2.66161 R10 2.65153 0.00027 -0.00202 0.00028 -0.00173 2.64980 R11 2.05099 -0.00003 -0.00010 -0.00015 -0.00026 2.05074 R12 2.77438 0.00028 -0.00129 0.00041 -0.00088 2.77350 R13 2.48902 0.00002 -0.00045 -0.00013 -0.00058 2.48844 R14 2.61686 -0.00003 0.00069 0.00006 0.00076 2.61762 R15 2.44462 -0.00006 -0.00003 0.00015 0.00012 2.44474 R16 2.61788 0.00010 -0.00047 0.00022 -0.00012 2.61777 R17 2.48860 0.00003 -0.00011 -0.00028 -0.00044 2.48816 R18 2.61118 0.00001 -0.00024 0.00011 -0.00015 2.61103 R19 2.67841 -0.00002 0.00040 0.00005 0.00045 2.67886 R20 2.64913 -0.00001 0.00019 -0.00013 0.00006 2.64919 R21 2.61066 0.00001 0.00029 -0.00002 0.00028 2.61094 R22 2.63815 0.00000 -0.00013 -0.00008 -0.00020 2.63795 R23 1.90274 0.00002 0.00011 0.00007 0.00019 1.90293 R24 2.61158 -0.00004 0.00131 0.00019 0.00164 2.61322 R25 1.90265 -0.00016 0.00108 -0.00008 0.00100 1.90365 R26 2.67806 -0.00006 0.00032 -0.00005 0.00024 2.67830 R27 2.63792 0.00001 -0.00053 -0.00011 -0.00062 2.63730 R28 2.61135 -0.00003 0.00026 0.00037 0.00047 2.61182 R29 2.64900 0.00000 0.00033 -0.00018 0.00015 2.64915 R30 2.62634 0.00002 -0.00049 0.00017 -0.00031 2.62602 R31 2.05013 0.00001 0.00008 0.00004 0.00012 2.05025 R32 2.66542 -0.00003 0.00065 -0.00019 0.00046 2.66588 R33 2.05175 0.00002 -0.00014 0.00005 -0.00009 2.05166 R34 2.63084 0.00001 0.00004 0.00013 0.00017 2.63101 R35 2.05185 0.00002 -0.00016 0.00006 -0.00010 2.05175 R36 2.05176 0.00001 -0.00011 0.00005 -0.00006 2.05170 R37 2.63104 0.00005 -0.00019 0.00019 -0.00001 2.63104 R38 2.05189 0.00001 -0.00007 0.00003 -0.00004 2.05185 R39 2.66518 -0.00005 0.00074 -0.00025 0.00046 2.66564 R40 2.05182 0.00002 -0.00014 0.00006 -0.00008 2.05174 R41 2.62649 0.00002 -0.00034 0.00018 -0.00018 2.62631 R42 2.05174 0.00001 -0.00017 0.00006 -0.00011 2.05163 R43 2.05010 0.00001 0.00008 0.00005 0.00012 2.05022 R44 2.73533 0.00002 0.00020 -0.00013 0.00008 2.73541 R45 2.07470 0.00005 -0.00065 -0.00002 -0.00067 2.07403 R46 2.69131 0.00004 0.00070 -0.00004 0.00066 2.69197 R47 2.66437 0.00002 -0.00037 0.00010 -0.00027 2.66410 R48 2.65215 0.00005 -0.00107 0.00018 -0.00089 2.65126 R49 2.53199 -0.00003 0.00106 -0.00023 0.00084 2.53283 R50 2.62366 -0.00005 0.00130 -0.00013 0.00117 2.62483 R51 2.04963 0.00002 -0.00047 0.00007 -0.00040 2.04923 R52 2.65343 0.00004 -0.00154 0.00014 -0.00140 2.65203 R53 2.05274 0.00001 0.00016 0.00005 0.00021 2.05295 R54 2.61754 -0.00004 0.00086 -0.00010 0.00076 2.61830 R55 2.04979 0.00002 -0.00021 0.00006 -0.00016 2.04963 R56 2.05510 0.00001 0.00016 0.00006 0.00021 2.05531 R57 1.88250 0.00012 -0.00062 0.00034 -0.00028 1.88221 A1 2.10420 0.00006 -0.00091 -0.00017 -0.00108 2.10312 A2 2.08947 -0.00001 0.00079 -0.00002 0.00076 2.09023 A3 2.08939 -0.00005 0.00017 0.00020 0.00037 2.08976 A4 2.08288 0.00003 -0.00121 0.00000 -0.00121 2.08167 A5 2.06971 0.00004 -0.00054 -0.00004 -0.00058 2.06914 A6 2.13058 -0.00007 0.00172 0.00004 0.00177 2.13235 A7 2.10666 -0.00004 0.00147 0.00029 0.00176 2.10842 A8 2.13043 0.00002 0.00111 -0.00013 0.00095 2.13138 A9 2.04590 0.00003 -0.00288 -0.00017 -0.00307 2.04283 A10 2.08425 0.00008 -0.00067 -0.00031 -0.00098 2.08327 A11 2.05162 0.00022 -0.00454 0.00010 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0.00001 -0.00173 0.00011 -0.00163 -0.00209 D105 0.00000 0.00001 -0.00076 0.00005 -0.00069 -0.00070 D106 -3.14103 0.00002 -0.00043 0.00025 -0.00016 -3.14120 D107 3.14137 -0.00001 0.00018 -0.00008 0.00010 3.14147 D108 0.00034 0.00001 0.00050 0.00012 0.00063 0.00097 D109 0.01074 -0.00008 0.00896 0.00386 0.01283 0.02356 D110 -3.12911 -0.00009 0.00677 0.00316 0.00993 -3.11919 D111 3.13499 0.00003 -0.00274 0.00025 -0.00249 3.13250 D112 -0.00486 0.00002 -0.00494 -0.00044 -0.00538 -0.01024 D113 3.14012 -0.00003 0.00165 -0.00154 0.00010 3.14023 D114 -0.00325 -0.00005 -0.00083 -0.00258 -0.00341 -0.00665 D115 -0.00320 -0.00002 0.00383 -0.00085 0.00297 -0.00022 D116 3.13662 -0.00004 0.00135 -0.00189 -0.00054 3.13608 D117 -3.13952 0.00002 0.00088 0.00134 0.00222 -3.13731 D118 0.00189 0.00001 0.00183 0.00066 0.00249 0.00438 D119 0.00377 0.00001 -0.00127 0.00066 -0.00062 0.00316 D120 -3.13800 0.00000 -0.00032 -0.00002 -0.00035 -3.13834 D121 0.00070 0.00002 -0.00374 0.00061 -0.00312 -0.00242 D122 -3.14098 0.00001 -0.00364 0.00004 -0.00360 3.13860 D123 -3.13918 0.00003 -0.00132 0.00161 0.00029 -3.13889 D124 0.00233 0.00002 -0.00123 0.00104 -0.00019 0.00214 D125 -0.00216 -0.00008 0.00780 -0.00245 0.00536 0.00320 D126 3.13767 -0.00009 0.00534 -0.00347 0.00187 3.13954 D127 0.00136 0.00000 0.00104 -0.00015 0.00090 0.00225 D128 -3.14134 -0.00001 0.00002 -0.00030 -0.00028 3.14156 D129 -3.14015 0.00001 0.00094 0.00044 0.00139 -3.13875 D130 0.00034 0.00001 -0.00008 0.00029 0.00021 0.00055 D131 -0.00084 -0.00001 0.00154 -0.00006 0.00148 0.00064 D132 3.14020 -0.00001 0.00245 -0.00016 0.00230 -3.14069 D133 -3.14132 -0.00001 0.00257 0.00009 0.00267 -3.13865 D134 -0.00028 0.00000 0.00348 0.00000 0.00348 0.00320 D135 -0.00177 0.00001 -0.00140 -0.00020 -0.00160 -0.00337 D136 3.14001 0.00001 -0.00237 0.00049 -0.00188 3.13813 D137 3.14038 0.00000 -0.00232 -0.00011 -0.00242 3.13796 D138 -0.00103 0.00001 -0.00328 0.00059 -0.00269 -0.00373 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.992258 0.001800 NO RMS Displacement 0.138823 0.001200 NO Predicted change in Energy=-1.635122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425718 0.504129 -0.001731 2 6 0 -1.285734 -0.889193 -0.030909 3 6 0 -0.002162 -1.447679 -0.107738 4 6 0 1.135460 -0.630790 -0.128116 5 6 0 0.981526 0.763099 -0.112389 6 6 0 -0.298371 1.332788 -0.053113 7 6 0 -2.496734 -1.716718 0.009792 8 7 0 2.388808 -1.270403 -0.189694 9 6 0 -0.494900 2.787235 -0.048869 10 7 0 -3.715883 -1.245276 0.169324 11 6 0 -4.545321 -2.350121 0.148564 12 6 0 -3.786617 -3.533583 -0.034064 13 7 0 -2.478576 -3.096118 -0.115359 14 7 0 0.495991 3.682542 -0.416990 15 6 0 -0.034558 4.953983 -0.297622 16 6 0 -1.358912 4.742752 0.160844 17 7 0 -1.610008 3.391313 0.305063 18 6 0 -5.939049 -2.431930 0.275567 19 6 0 -6.526937 -3.689614 0.214805 20 6 0 -5.754863 -4.855799 0.030281 21 6 0 -4.369639 -4.800323 -0.098150 22 6 0 0.486576 6.226431 -0.536347 23 6 0 -0.363005 7.302882 -0.295673 24 6 0 -1.683087 7.113749 0.164108 25 6 0 -2.195031 5.842886 0.397183 26 6 0 3.420220 -0.802451 0.435506 27 6 0 4.725887 -1.420361 0.342128 28 6 0 4.941661 -2.567835 -0.473981 29 6 0 6.222404 -3.136869 -0.539332 30 6 0 7.269634 -2.581620 0.184778 31 6 0 7.074219 -1.451292 0.993288 32 6 0 5.811393 -0.885797 1.065590 33 8 0 3.949835 -3.127054 -1.181088 34 1 0 -2.413833 0.944117 0.048088 35 1 0 0.160432 -2.520227 -0.119857 36 1 0 1.867012 1.388982 -0.155381 37 1 0 -1.669888 -3.674421 -0.275394 38 1 0 1.399362 3.450669 -0.797704 39 1 0 -6.526311 -1.530755 0.417393 40 1 0 -7.604332 -3.783783 0.310057 41 1 0 -6.254182 -5.818986 -0.011940 42 1 0 -3.777988 -5.699807 -0.238331 43 1 0 1.502122 6.375631 -0.890391 44 1 0 -0.002484 8.312653 -0.466585 45 1 0 -2.308021 7.984241 0.338440 46 1 0 -3.209317 5.689557 0.750435 47 1 0 3.341850 0.072038 1.094067 48 1 0 6.363051 -4.011585 -1.164650 49 1 0 8.254823 -3.035193 0.122466 50 1 0 7.900084 -1.026291 1.553394 51 1 0 5.637995 -0.011483 1.688834 52 1 0 3.128554 -2.591084 -1.007022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941160 0.0814853 0.0443252 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.3999140887 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38246711 A.U. after 14 cycles Convg = 0.9999D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341277 0.000254369 -0.000823295 2 6 0.001003268 -0.000274939 0.000607647 3 6 -0.000341666 0.000008515 -0.000601705 4 6 -0.000293040 0.001155222 -0.000095056 5 6 0.000773821 -0.000489590 0.001529586 6 6 -0.000781393 -0.000021279 -0.000114077 7 6 0.000271908 0.000085940 0.000660528 8 7 0.000103210 -0.000986788 -0.001226587 9 6 -0.000178104 0.000159079 -0.000224950 10 7 -0.000295658 0.000097684 0.000035671 11 6 -0.000230461 -0.000252308 0.000563384 12 6 0.000402466 -0.000013033 -0.000108333 13 7 -0.000115175 0.000019880 -0.000417920 14 7 0.000280759 0.000668912 -0.000439972 15 6 0.000024668 -0.000461728 0.000738423 16 6 0.000276696 0.000058353 -0.000865198 17 7 0.000124452 -0.000467268 0.000366745 18 6 0.000204389 0.000128608 -0.000380102 19 6 -0.000057946 -0.000086158 0.000420189 20 6 -0.000012934 0.000012351 -0.000350747 21 6 -0.000297159 0.000223822 -0.000057658 22 6 -0.000069527 0.000159313 -0.000189265 23 6 -0.000425348 -0.000016356 -0.000093422 24 6 0.000427844 -0.000067881 -0.000102673 25 6 -0.000110525 0.000165497 0.000350309 26 6 -0.000158339 0.001317225 0.000911893 27 6 0.000786878 -0.000704445 0.000162436 28 6 -0.001150718 0.000046806 0.000071186 29 6 0.000340415 0.000372513 -0.000401351 30 6 -0.000087767 -0.000573805 0.000824049 31 6 -0.000493896 0.000187956 -0.000489580 32 6 -0.000023835 0.000132955 -0.000405058 33 8 0.001184679 -0.000341095 0.000325232 34 1 0.000019725 0.000031224 0.000104559 35 1 -0.000392895 -0.000225532 0.000332415 36 1 0.000330467 0.000299082 0.000060845 37 1 0.000078803 -0.000061022 -0.000107172 38 1 -0.000349721 -0.000235071 0.000072607 39 1 -0.000135480 -0.000040617 0.000088638 40 1 -0.000052322 0.000037474 -0.000203788 41 1 0.000145899 -0.000038352 0.000136375 42 1 -0.000046060 -0.000045884 0.000042112 43 1 -0.000006915 -0.000020105 -0.000068209 44 1 0.000201229 -0.000029348 0.000044636 45 1 -0.000160013 0.000015396 0.000032787 46 1 0.000003501 -0.000008595 -0.000120893 47 1 -0.000662145 -0.000503806 -0.000739170 48 1 0.000124813 -0.000100034 0.000102374 49 1 0.000023969 0.000013131 -0.000122131 50 1 0.000045616 0.000101693 0.000107680 51 1 0.000126518 -0.000050685 0.000000989 52 1 -0.000718230 0.000362724 0.000055015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529586 RMS 0.000421608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002694613 RMS 0.000339500 Search for a local minimum. Step number 16 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -8.96D-05 DEPred=-1.64D-03 R= 5.48D-02 Trust test= 5.48D-02 RLast= 4.84D-01 DXMaxT set to 1.82D-01 ITU= -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00035 0.00753 0.01109 0.01158 0.01537 Eigenvalues --- 0.01742 0.01752 0.01770 0.01795 0.01804 Eigenvalues --- 0.01909 0.01917 0.01919 0.01937 0.01945 Eigenvalues --- 0.01979 0.01989 0.01994 0.02010 0.02022 Eigenvalues --- 0.02024 0.02033 0.02034 0.02035 0.02057 Eigenvalues --- 0.02062 0.02068 0.02073 0.02075 0.02080 Eigenvalues --- 0.02091 0.02107 0.02111 0.02115 0.02116 Eigenvalues --- 0.02118 0.02147 0.02155 0.02157 0.02161 Eigenvalues --- 0.02172 0.02179 0.02218 0.02218 0.02280 Eigenvalues --- 0.02300 0.02764 0.03491 0.07948 0.13348 Eigenvalues --- 0.13942 0.15824 0.15896 0.15987 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16038 Eigenvalues --- 0.16061 0.16079 0.17772 0.20180 0.21886 Eigenvalues --- 0.21989 0.22008 0.22568 0.22590 0.22697 Eigenvalues --- 0.22825 0.23376 0.23578 0.23735 0.23812 Eigenvalues --- 0.24090 0.24261 0.24355 0.24621 0.24807 Eigenvalues --- 0.24988 0.24990 0.25074 0.25395 0.25680 Eigenvalues --- 0.27719 0.28893 0.31543 0.33388 0.33392 Eigenvalues --- 0.33406 0.33408 0.33415 0.33438 0.33468 Eigenvalues --- 0.33496 0.33543 0.33568 0.33594 0.33632 Eigenvalues --- 0.33649 0.33875 0.34113 0.34326 0.34849 Eigenvalues --- 0.35725 0.35905 0.38239 0.38343 0.39789 Eigenvalues --- 0.40582 0.40661 0.40710 0.41059 0.41233 Eigenvalues --- 0.41414 0.42058 0.42107 0.42197 0.42917 Eigenvalues --- 0.42928 0.44373 0.44656 0.44851 0.44984 Eigenvalues --- 0.45110 0.45528 0.45789 0.46067 0.46147 Eigenvalues --- 0.46598 0.47446 0.47468 0.47726 0.48285 Eigenvalues --- 0.48734 0.49746 0.49822 0.50013 0.53325 Eigenvalues --- 0.54872 0.57798 0.58713 0.68016 0.74398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.81057552D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.43146 -0.42929 0.15043 -4.04406 4.89147 Iteration 1 RMS(Cart)= 0.12022853 RMS(Int)= 0.00756338 Iteration 2 RMS(Cart)= 0.01845907 RMS(Int)= 0.00016839 Iteration 3 RMS(Cart)= 0.00030466 RMS(Int)= 0.00009514 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009514 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64683 0.00084 0.00147 0.00013 0.00161 2.64844 R2 2.64577 -0.00020 -0.00014 -0.00017 -0.00031 2.64546 R3 2.04618 -0.00007 -0.00021 0.00004 -0.00017 2.04601 R4 2.64924 -0.00084 -0.00211 0.00006 -0.00205 2.64719 R5 2.77280 0.00028 0.00112 0.00001 0.00113 2.77393 R6 2.64690 -0.00024 -0.00093 -0.00001 -0.00094 2.64597 R7 2.05011 0.00031 0.00077 -0.00006 0.00071 2.05082 R8 2.65025 -0.00111 -0.00182 -0.00010 -0.00193 2.64832 R9 2.66161 -0.00088 -0.00048 0.00000 -0.00048 2.66113 R10 2.64980 0.00062 0.00171 0.00019 0.00190 2.65169 R11 2.05074 0.00024 0.00035 -0.00007 0.00028 2.05101 R12 2.77350 0.00050 0.00105 0.00007 0.00112 2.77462 R13 2.48844 0.00028 0.00052 0.00001 0.00054 2.48898 R14 2.61762 -0.00039 -0.00083 0.00002 -0.00082 2.61680 R15 2.44474 -0.00054 -0.00012 0.00006 -0.00006 2.44468 R16 2.61777 0.00009 0.00023 0.00013 0.00023 2.61800 R17 2.48816 -0.00022 0.00016 -0.00012 0.00008 2.48825 R18 2.61103 0.00006 0.00016 0.00006 0.00024 2.61127 R19 2.67886 -0.00018 -0.00044 -0.00001 -0.00044 2.67842 R20 2.64919 0.00000 -0.00017 0.00001 -0.00016 2.64903 R21 2.61094 0.00006 -0.00023 -0.00002 -0.00027 2.61067 R22 2.63795 0.00008 0.00020 -0.00002 0.00018 2.63812 R23 1.90293 0.00000 -0.00016 0.00001 -0.00015 1.90278 R24 2.61322 -0.00021 -0.00151 0.00019 -0.00145 2.61177 R25 1.90365 -0.00019 -0.00099 0.00006 -0.00093 1.90271 R26 2.67830 -0.00013 -0.00023 -0.00003 -0.00023 2.67807 R27 2.63730 0.00021 0.00064 -0.00004 0.00058 2.63788 R28 2.61182 0.00043 -0.00031 0.00030 0.00016 2.61198 R29 2.64915 -0.00008 -0.00029 -0.00004 -0.00034 2.64882 R30 2.62602 0.00006 0.00041 0.00002 0.00043 2.62646 R31 2.05025 -0.00002 -0.00012 0.00000 -0.00012 2.05014 R32 2.66588 -0.00013 -0.00060 -0.00001 -0.00061 2.66526 R33 2.05166 0.00006 0.00013 0.00000 0.00013 2.05178 R34 2.63101 -0.00008 -0.00012 0.00000 -0.00012 2.63089 R35 2.05175 0.00004 0.00013 0.00001 0.00014 2.05189 R36 2.05170 0.00002 0.00008 0.00000 0.00009 2.05179 R37 2.63104 0.00003 0.00009 0.00003 0.00012 2.63116 R38 2.05185 0.00000 0.00004 0.00000 0.00004 2.05189 R39 2.66564 -0.00020 -0.00066 -0.00004 -0.00068 2.66497 R40 2.05174 0.00005 0.00011 0.00000 0.00011 2.05186 R41 2.62631 0.00010 0.00027 0.00005 0.00033 2.62665 R42 2.05163 0.00005 0.00015 0.00001 0.00016 2.05179 R43 2.05022 -0.00001 -0.00012 0.00001 -0.00012 2.05011 R44 2.73541 0.00029 -0.00024 0.00004 -0.00021 2.73520 R45 2.07403 0.00029 0.00073 0.00000 0.00073 2.07477 R46 2.69197 0.00040 -0.00057 -0.00010 -0.00067 2.69130 R47 2.66410 0.00005 0.00029 0.00005 0.00033 2.66443 R48 2.65126 0.00028 0.00100 0.00004 0.00104 2.65230 R49 2.53283 -0.00024 -0.00095 -0.00006 -0.00101 2.53182 R50 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0.00004 0.00185 -0.00012 0.00173 -0.00023 D50 3.14074 -0.00001 0.00011 0.00011 0.00022 3.14096 D51 0.00435 -0.00006 -0.00361 0.00023 -0.00339 0.00096 D52 -3.13783 -0.00005 -0.00349 0.00019 -0.00330 -3.14113 D53 -3.13821 -0.00002 -0.00207 0.00002 -0.00206 -3.14027 D54 0.00279 -0.00001 -0.00195 -0.00002 -0.00197 0.00082 D55 3.13937 0.00003 0.00227 -0.00015 0.00213 3.14149 D56 -0.00313 0.00005 0.00352 -0.00019 0.00333 0.00020 D57 -0.00104 -0.00002 0.00039 0.00011 0.00050 -0.00054 D58 3.13965 0.00001 0.00164 0.00007 0.00170 3.14135 D59 -0.00493 0.00005 0.00387 -0.00023 0.00364 -0.00129 D60 -3.10536 0.00005 -0.02547 0.00129 -0.02418 -3.12954 D61 3.13735 0.00004 0.00373 -0.00019 0.00354 3.14088 D62 0.03691 0.00003 -0.02562 0.00134 -0.02428 0.01263 D63 -0.00253 0.00003 0.00203 -0.00009 0.00194 -0.00059 D64 -3.14155 -0.00002 -0.00048 0.00000 -0.00047 3.14116 D65 3.13827 0.00005 0.00219 -0.00014 0.00206 3.14033 D66 -0.00074 -0.00001 -0.00031 -0.00004 -0.00036 -0.00110 D67 0.00706 0.00009 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0.00097 3.14104 D104 -0.00209 0.00004 0.00172 0.00024 0.00196 -0.00013 D105 -0.00070 0.00000 0.00060 -0.00006 0.00053 -0.00016 D106 -3.14120 0.00004 0.00021 0.00025 0.00045 -3.14075 D107 3.14147 -0.00004 -0.00020 -0.00026 -0.00046 3.14101 D108 0.00097 0.00001 -0.00059 0.00005 -0.00055 0.00043 D109 0.02356 -0.00069 -0.01380 0.00030 -0.01349 0.01007 D110 -3.11919 -0.00073 -0.01096 0.00030 -0.01064 -3.12983 D111 3.13250 0.00025 0.00498 -0.00110 0.00387 3.13638 D112 -0.01024 0.00021 0.00783 -0.00109 0.00672 -0.00352 D113 3.14023 -0.00018 -0.00086 0.00010 -0.00076 3.13947 D114 -0.00665 -0.00017 0.00313 -0.00036 0.00276 -0.00389 D115 -0.00022 -0.00014 -0.00368 0.00010 -0.00358 -0.00381 D116 3.13608 -0.00014 0.00031 -0.00037 -0.00006 3.13602 D117 -3.13731 0.00007 -0.00210 0.00013 -0.00197 -3.13927 D118 0.00438 0.00004 -0.00245 0.00002 -0.00243 0.00194 D119 0.00316 0.00003 0.00068 0.00014 0.00082 0.00398 D120 -3.13834 0.00001 0.00034 0.00002 0.00035 -3.13799 D121 -0.00242 0.00014 0.00395 -0.00024 0.00370 0.00128 D122 3.13860 0.00009 0.00421 -0.00021 0.00400 -3.14059 D123 -3.13889 0.00013 0.00008 0.00020 0.00028 -3.13860 D124 0.00214 0.00007 0.00034 0.00023 0.00057 0.00272 D125 0.00320 -0.00046 -0.00725 0.00011 -0.00714 -0.00394 D126 3.13954 -0.00045 -0.00329 -0.00035 -0.00364 3.13590 D127 0.00225 -0.00002 -0.00121 0.00017 -0.00104 0.00121 D128 3.14156 -0.00003 0.00011 0.00008 0.00019 -3.14143 D129 -3.13875 0.00003 -0.00148 0.00013 -0.00135 -3.14010 D130 0.00055 0.00002 -0.00016 0.00005 -0.00011 0.00044 D131 0.00064 -0.00009 -0.00181 0.00007 -0.00174 -0.00110 D132 -3.14069 -0.00005 -0.00257 -0.00009 -0.00265 3.13984 D133 -3.13865 -0.00008 -0.00314 0.00015 -0.00299 3.14154 D134 0.00320 -0.00005 -0.00389 0.00000 -0.00390 -0.00069 D135 -0.00337 0.00008 0.00205 -0.00022 0.00183 -0.00154 D136 3.13813 0.00011 0.00241 -0.00010 0.00231 3.14044 D137 3.13796 0.00005 0.00281 -0.00007 0.00274 3.14070 D138 -0.00373 0.00007 0.00316 0.00006 0.00322 -0.00051 Item Value Threshold Converged? Maximum Force 0.002695 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.949275 0.001800 NO RMS Displacement 0.133527 0.001200 NO Predicted change in Energy=-3.414843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411772 0.534957 0.001702 2 6 0 -1.314402 -0.862857 -0.026890 3 6 0 -0.050263 -1.461622 -0.102785 4 6 0 1.111179 -0.679861 -0.123216 5 6 0 1.000640 0.717176 -0.114164 6 6 0 -0.260398 1.329467 -0.051760 7 6 0 -2.549948 -1.654204 0.016997 8 7 0 2.347301 -1.350502 -0.196007 9 6 0 -0.414921 2.789578 -0.052833 10 7 0 -3.759621 -1.143186 0.118650 11 6 0 -4.619150 -2.225136 0.124631 12 6 0 -3.889109 -3.435645 0.021625 13 7 0 -2.567874 -3.037475 -0.044447 14 7 0 0.650026 3.664431 -0.193590 15 6 0 0.137936 4.947464 -0.151661 16 6 0 -1.256613 4.765892 0.023410 17 7 0 -1.563610 3.419400 0.079827 18 6 0 -6.017621 -2.261671 0.214076 19 6 0 -6.640056 -3.504248 0.197057 20 6 0 -5.896551 -4.698263 0.093385 21 6 0 -4.507284 -4.687223 0.003614 22 6 0 0.726288 6.209877 -0.244953 23 6 0 -0.128971 7.304972 -0.155877 24 6 0 -1.518968 7.144261 0.019787 25 6 0 -2.097636 5.883796 0.111243 26 6 0 3.392673 -0.895339 0.415224 27 6 0 4.688914 -1.531074 0.312356 28 6 0 4.877208 -2.694913 -0.486580 29 6 0 6.151070 -3.279365 -0.561486 30 6 0 7.214857 -2.726838 0.138827 31 6 0 7.044170 -1.581410 0.933017 32 6 0 5.790429 -0.998134 1.012795 33 8 0 3.870858 -3.254405 -1.171594 34 1 0 -2.386364 1.004152 0.049396 35 1 0 0.075748 -2.539232 -0.127962 36 1 0 1.906523 1.310536 -0.186849 37 1 0 -1.770051 -3.645249 -0.133620 38 1 0 1.616200 3.416939 -0.331602 39 1 0 -6.583345 -1.339369 0.293402 40 1 0 -7.722159 -3.562124 0.264655 41 1 0 -6.419943 -5.649550 0.083275 42 1 0 -3.939269 -5.609120 -0.076007 43 1 0 1.795916 6.338571 -0.380314 44 1 0 0.284696 8.306612 -0.223325 45 1 0 -2.147023 8.027598 0.084082 46 1 0 -3.166196 5.753156 0.245606 47 1 0 3.331346 -0.005618 1.055586 48 1 0 6.273429 -4.164616 -1.176174 49 1 0 8.194076 -3.191909 0.069470 50 1 0 7.883090 -1.160311 1.476625 51 1 0 5.637291 -0.111252 1.623266 52 1 0 3.055408 -2.710476 -0.993034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0946742 0.0812854 0.0442596 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.8782859198 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38238967 A.U. after 15 cycles Convg = 0.4072D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012198 -0.000013313 0.000113244 2 6 0.000021896 0.000017622 -0.000052433 3 6 -0.000040334 -0.000010533 -0.000017387 4 6 0.000096005 -0.000031623 -0.000115178 5 6 -0.000211626 -0.000019473 0.000135646 6 6 -0.000051367 -0.000053544 -0.000179509 7 6 0.000036773 -0.000011311 0.000001320 8 7 0.000001019 0.000002601 0.000039846 9 6 0.000171798 0.000017452 0.000112632 10 7 -0.000023506 0.000004586 0.000027190 11 6 0.000001438 -0.000010352 -0.000008255 12 6 0.000005706 -0.000014468 -0.000020175 13 7 -0.000015616 0.000053379 -0.000004203 14 7 -0.000009516 0.000186856 -0.000101743 15 6 0.000083328 -0.000006728 0.000235443 16 6 -0.000097469 -0.000028677 0.000088970 17 7 0.000057678 0.000017927 -0.000235265 18 6 -0.000024697 -0.000001822 0.000012486 19 6 0.000001559 -0.000001905 -0.000018750 20 6 0.000010341 0.000005099 0.000003561 21 6 0.000004980 0.000011335 0.000002628 22 6 -0.000026371 0.000021089 0.000019619 23 6 -0.000018879 -0.000021534 0.000011064 24 6 -0.000046789 0.000027291 -0.000048289 25 6 0.000024556 -0.000000327 -0.000026545 26 6 -0.000005081 0.000009254 -0.000009475 27 6 -0.000014588 -0.000022453 0.000001907 28 6 0.000014483 0.000023446 0.000009733 29 6 0.000001567 -0.000004318 0.000001606 30 6 -0.000000721 0.000001035 -0.000009984 31 6 0.000005437 -0.000001279 0.000004941 32 6 0.000014734 -0.000008390 -0.000002617 33 8 -0.000017351 0.000009710 -0.000012810 34 1 0.000023613 0.000003339 -0.000040075 35 1 0.000056226 0.000025106 -0.000017791 36 1 0.000142074 0.000150519 0.000385786 37 1 -0.000021242 -0.000051014 0.000013762 38 1 -0.000173227 -0.000262935 -0.000296980 39 1 0.000002117 0.000002176 -0.000005328 40 1 -0.000003724 -0.000000292 0.000004970 41 1 -0.000005710 -0.000000095 0.000000514 42 1 0.000003402 -0.000002407 0.000000262 43 1 0.000005885 -0.000003648 -0.000011096 44 1 0.000009109 -0.000001998 -0.000003720 45 1 0.000008413 -0.000000420 0.000003087 46 1 -0.000006701 0.000001503 0.000005099 47 1 0.000000438 0.000012965 0.000001710 48 1 0.000000430 0.000002122 0.000000257 49 1 0.000003903 0.000000408 0.000002533 50 1 0.000001592 0.000001313 0.000000387 51 1 -0.000002217 0.000006191 -0.000000831 52 1 -0.000005964 -0.000029466 -0.000001764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385786 RMS 0.000070841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000747092 RMS 0.000099166 Search for a local minimum. Step number 17 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 DE= 7.74D-05 DEPred=-3.41D-05 R=-2.27D+00 Trust test=-2.27D+00 RLast= 4.61D-01 DXMaxT set to 9.12D-02 ITU= -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.00066 0.00939 0.01127 0.01409 Eigenvalues --- 0.01519 0.01751 0.01753 0.01774 0.01804 Eigenvalues --- 0.01817 0.01912 0.01919 0.01935 0.01940 Eigenvalues --- 0.01977 0.01984 0.01992 0.02013 0.02019 Eigenvalues --- 0.02020 0.02026 0.02028 0.02037 0.02037 Eigenvalues --- 0.02057 0.02065 0.02069 0.02072 0.02074 Eigenvalues --- 0.02085 0.02097 0.02111 0.02113 0.02118 Eigenvalues --- 0.02122 0.02143 0.02154 0.02158 0.02161 Eigenvalues --- 0.02172 0.02183 0.02195 0.02218 0.02220 Eigenvalues --- 0.02280 0.02323 0.03317 0.07316 0.13481 Eigenvalues --- 0.14602 0.15213 0.15715 0.15979 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16012 Eigenvalues --- 0.16052 0.16084 0.16416 0.21301 0.21663 Eigenvalues --- 0.21990 0.22028 0.22290 0.22563 0.22591 Eigenvalues --- 0.22758 0.23179 0.23402 0.23589 0.23662 Eigenvalues --- 0.23838 0.24014 0.24092 0.24466 0.24651 Eigenvalues --- 0.24684 0.24967 0.24992 0.25045 0.25488 Eigenvalues --- 0.27041 0.28965 0.31420 0.33388 0.33392 Eigenvalues --- 0.33406 0.33408 0.33415 0.33438 0.33467 Eigenvalues --- 0.33501 0.33547 0.33571 0.33595 0.33632 Eigenvalues --- 0.33649 0.33838 0.34100 0.34298 0.34780 Eigenvalues --- 0.35732 0.35909 0.38248 0.38327 0.39880 Eigenvalues --- 0.40505 0.40636 0.40699 0.40913 0.41248 Eigenvalues --- 0.41418 0.41969 0.42102 0.42141 0.42906 Eigenvalues --- 0.42994 0.44264 0.44681 0.44768 0.44956 Eigenvalues --- 0.44995 0.45520 0.45816 0.46136 0.46215 Eigenvalues --- 0.46645 0.47441 0.47466 0.47876 0.48303 Eigenvalues --- 0.48756 0.49725 0.49864 0.50048 0.52219 Eigenvalues --- 0.54252 0.57718 0.58762 0.68834 0.74428 Eigenvalue 1 is 8.51D-06 Eigenvector: D26 D25 D41 D112 D111 1 0.64809 0.52734 0.27543 0.23051 0.22763 D109 D110 D23 D18 A91 1 -0.10391 -0.10103 -0.09676 0.08086 -0.07393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.22435600D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36510 0.68729 -2.12522 -0.00206 1.07490 Iteration 1 RMS(Cart)= 0.13893576 RMS(Int)= 0.00756815 Iteration 2 RMS(Cart)= 0.01568844 RMS(Int)= 0.00017679 Iteration 3 RMS(Cart)= 0.00018557 RMS(Int)= 0.00014979 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014979 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64844 -0.00003 -0.00055 0.00140 0.00085 2.64929 R2 2.64546 0.00004 -0.00005 -0.00178 -0.00183 2.64363 R3 2.04601 0.00000 0.00010 -0.00008 0.00002 2.04603 R4 2.64719 -0.00005 0.00102 -0.00076 0.00026 2.64745 R5 2.77393 0.00003 -0.00047 0.00019 -0.00028 2.77365 R6 2.64597 -0.00009 0.00029 -0.00038 -0.00009 2.64587 R7 2.05082 -0.00002 -0.00042 0.00049 0.00006 2.05088 R8 2.64832 -0.00013 0.00064 -0.00094 -0.00030 2.64802 R9 2.66113 0.00001 0.00040 0.00090 0.00130 2.66243 R10 2.65169 0.00028 -0.00037 0.00089 0.00052 2.65221 R11 2.05101 -0.00008 -0.00031 -0.00006 -0.00037 2.05064 R12 2.77462 0.00025 -0.00021 -0.00053 -0.00074 2.77388 R13 2.48898 0.00003 -0.00011 0.00030 0.00019 2.48917 R14 2.61680 0.00001 0.00036 -0.00038 -0.00001 2.61679 R15 2.44468 0.00001 0.00009 -0.00026 -0.00016 2.44452 R16 2.61800 0.00012 0.00011 0.00033 0.00062 2.61861 R17 2.48825 0.00013 -0.00003 -0.00185 -0.00194 2.48631 R18 2.61127 0.00000 -0.00008 0.00047 0.00037 2.61164 R19 2.67842 -0.00001 0.00011 -0.00021 -0.00011 2.67831 R20 2.64903 0.00002 0.00021 0.00037 0.00058 2.64960 R21 2.61067 -0.00001 0.00016 -0.00064 -0.00046 2.61022 R22 2.63812 0.00000 -0.00007 0.00016 0.00010 2.63822 R23 1.90278 0.00000 0.00008 -0.00061 -0.00053 1.90225 R24 2.61177 -0.00012 0.00099 0.00033 0.00151 2.61328 R25 1.90271 -0.00022 0.00032 0.00046 0.00078 1.90350 R26 2.67807 -0.00006 -0.00010 -0.00004 -0.00019 2.67788 R27 2.63788 0.00001 -0.00026 0.00033 0.00010 2.63797 R28 2.61198 -0.00022 0.00011 0.00336 0.00324 2.61521 R29 2.64882 0.00004 0.00023 -0.00038 -0.00015 2.64867 R30 2.62646 -0.00001 -0.00027 0.00010 -0.00018 2.62628 R31 2.05014 0.00000 0.00005 -0.00033 -0.00027 2.04986 R32 2.66526 0.00001 0.00038 -0.00013 0.00024 2.66551 R33 2.05178 0.00000 -0.00007 -0.00011 -0.00018 2.05160 R34 2.63089 0.00000 -0.00002 -0.00040 -0.00042 2.63047 R35 2.05189 0.00000 -0.00006 -0.00012 -0.00018 2.05171 R36 2.05179 0.00000 -0.00005 -0.00009 -0.00013 2.05165 R37 2.63116 0.00003 -0.00007 -0.00023 -0.00030 2.63085 R38 2.05189 0.00001 -0.00003 -0.00015 -0.00018 2.05171 R39 2.66497 0.00000 0.00035 -0.00052 -0.00019 2.66477 R40 2.05186 0.00001 -0.00006 -0.00017 -0.00024 2.05162 R41 2.62665 -0.00002 -0.00020 0.00035 0.00013 2.62677 R42 2.05179 -0.00001 -0.00007 0.00000 -0.00007 2.05172 R43 2.05011 0.00001 0.00007 -0.00029 -0.00022 2.04988 R44 2.73520 0.00000 0.00032 0.00090 0.00122 2.73642 R45 2.07477 0.00001 -0.00035 -0.00006 -0.00041 2.07436 R46 2.69130 -0.00001 0.00007 -0.00150 -0.00143 2.68987 R47 2.66443 0.00002 -0.00013 -0.00031 -0.00044 2.66399 R48 2.65230 0.00001 -0.00053 -0.00026 -0.00079 2.65151 R49 2.53182 0.00002 0.00050 -0.00181 -0.00131 2.53051 R50 2.62350 0.00001 0.00075 -0.00081 -0.00006 2.62344 R51 2.04971 0.00000 -0.00028 0.00034 0.00006 2.04976 R52 2.65362 -0.00001 -0.00085 0.00117 0.00032 2.65394 R53 2.05274 0.00000 0.00010 -0.00043 -0.00033 2.05242 R54 2.61742 0.00000 0.00054 -0.00007 0.00047 2.61789 R55 2.04983 0.00000 -0.00008 -0.00005 -0.00013 2.04969 R56 2.05510 0.00001 0.00007 -0.00047 -0.00040 2.05470 R57 1.88282 0.00000 -0.00065 -0.00056 -0.00121 1.88161 A1 2.10381 0.00014 -0.00034 -0.00314 -0.00349 2.10032 A2 2.08939 -0.00002 0.00024 -0.00041 -0.00017 2.08921 A3 2.08986 -0.00012 0.00011 0.00356 0.00367 2.09353 A4 2.08302 0.00000 -0.00062 0.00061 -0.00002 2.08300 A5 2.06985 0.00000 -0.00013 0.00214 0.00201 2.07186 A6 2.13030 0.00000 0.00074 -0.00275 -0.00201 2.12829 A7 2.10679 -0.00002 0.00077 0.00164 0.00241 2.10920 A8 2.12995 0.00007 0.00052 -0.00345 -0.00292 2.12703 A9 2.04625 -0.00005 -0.00149 0.00176 0.00028 2.04654 A10 2.08410 0.00004 -0.00033 -0.00171 -0.00203 2.08206 A11 2.05216 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0.00000 -0.00044 -0.00118 -0.00162 -0.00175 D105 -0.00016 0.00001 -0.00020 -0.00146 -0.00164 -0.00180 D106 -3.14075 0.00001 0.00054 -0.00140 -0.00083 -3.14157 D107 3.14101 0.00000 -0.00031 -0.00072 -0.00103 3.13998 D108 0.00043 0.00000 0.00043 -0.00066 -0.00022 0.00021 D109 0.01007 0.00001 0.00535 -0.02048 -0.01513 -0.00505 D110 -3.12983 0.00001 0.00422 -0.02031 -0.01608 3.13728 D111 3.13638 0.00000 -0.00465 0.04398 0.03932 -3.10749 D112 -0.00352 0.00001 -0.00578 0.04415 0.03837 0.03484 D113 3.13947 0.00001 0.00103 -0.00095 0.00008 3.13955 D114 -0.00389 0.00002 -0.00105 0.00985 0.00879 0.00489 D115 -0.00381 0.00000 0.00215 -0.00113 0.00102 -0.00278 D116 3.13602 0.00001 0.00006 0.00967 0.00973 -3.13744 D117 -3.13927 -0.00001 0.00082 -0.00434 -0.00353 3.14039 D118 0.00194 0.00000 0.00092 -0.00102 -0.00010 0.00184 D119 0.00398 0.00000 -0.00029 -0.00417 -0.00445 -0.00048 D120 -3.13799 0.00000 -0.00018 -0.00085 -0.00103 -3.13902 D121 0.00128 0.00000 -0.00243 0.00425 0.00182 0.00310 D122 -3.14059 0.00000 -0.00226 0.00440 0.00214 -3.13844 D123 -3.13860 -0.00001 -0.00040 -0.00620 -0.00662 3.13796 D124 0.00272 -0.00001 -0.00023 -0.00605 -0.00629 -0.00358 D125 -0.00394 0.00002 0.00455 -0.00628 -0.00172 -0.00566 D126 3.13590 0.00002 0.00248 0.00445 0.00693 -3.14036 D127 0.00121 0.00000 0.00084 -0.00222 -0.00138 -0.00017 D128 -3.14143 0.00000 0.00024 -0.00157 -0.00134 3.14041 D129 -3.14010 0.00000 0.00066 -0.00237 -0.00171 3.14137 D130 0.00044 0.00000 0.00006 -0.00173 -0.00167 -0.00123 D131 -0.00110 0.00000 0.00104 -0.00302 -0.00198 -0.00309 D132 3.13984 0.00000 0.00118 -0.00211 -0.00092 3.13892 D133 3.14154 0.00000 0.00165 -0.00367 -0.00202 3.13952 D134 -0.00069 0.00000 0.00179 -0.00275 -0.00096 -0.00165 D135 -0.00154 0.00000 -0.00130 0.00622 0.00492 0.00339 D136 3.14044 0.00000 -0.00141 0.00285 0.00144 -3.14131 D137 3.14070 0.00000 -0.00145 0.00531 0.00386 -3.13862 D138 -0.00051 0.00000 -0.00155 0.00193 0.00038 -0.00013 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.943514 0.001800 NO RMS Displacement 0.148508 0.001200 NO Predicted change in Energy=-9.290212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408910 0.593026 0.016066 2 6 0 -1.364487 -0.807906 -0.013281 3 6 0 -0.123459 -1.454208 -0.082968 4 6 0 1.068849 -0.720225 -0.090137 5 6 0 1.012146 0.679865 -0.080021 6 6 0 -0.226094 1.338641 -0.029413 7 6 0 -2.627922 -1.554207 0.019325 8 7 0 2.276846 -1.441366 -0.165593 9 6 0 -0.309870 2.804110 -0.035798 10 7 0 -3.815151 -1.005973 0.177341 11 6 0 -4.712917 -2.056307 0.149177 12 6 0 -4.031187 -3.284232 -0.041056 13 7 0 -2.698264 -2.930309 -0.118235 14 7 0 0.759600 3.610333 -0.391376 15 6 0 0.333433 4.922286 -0.293690 16 6 0 -1.011113 4.825538 0.143268 17 7 0 -1.377525 3.499383 0.292479 18 6 0 -6.109372 -2.048625 0.274743 19 6 0 -6.777495 -3.265173 0.203511 20 6 0 -6.081343 -4.476952 0.012340 21 6 0 -4.695435 -4.510042 -0.113305 22 6 0 0.961775 6.146125 -0.530533 23 6 0 0.199904 7.290996 -0.313714 24 6 0 -1.138238 7.215060 0.124574 25 6 0 -1.757058 5.992519 0.358313 26 6 0 3.309557 -1.098037 0.533686 27 6 0 4.595130 -1.748737 0.389659 28 6 0 4.780455 -2.813784 -0.536328 29 6 0 6.041760 -3.418012 -0.649302 30 6 0 7.097071 -2.980770 0.139635 31 6 0 6.929334 -1.933616 1.060336 32 6 0 5.688073 -1.329266 1.175051 33 8 0 3.782609 -3.253903 -1.313344 34 1 0 -2.365329 1.098677 0.059079 35 1 0 -0.041226 -2.536167 -0.103765 36 1 0 1.935765 1.247855 -0.123274 37 1 0 -1.928285 -3.555847 -0.288921 38 1 0 1.636340 3.294873 -0.774049 39 1 0 -6.638655 -1.113137 0.420978 40 1 0 -7.858913 -3.288261 0.296572 41 1 0 -6.639361 -5.406938 -0.037851 42 1 0 -4.164130 -5.445469 -0.259625 43 1 0 1.991832 6.208713 -0.867945 44 1 0 0.646982 8.265131 -0.486522 45 1 0 -1.693724 8.134570 0.281830 46 1 0 -2.786037 5.927725 0.695489 47 1 0 3.258004 -0.263850 1.245325 48 1 0 6.161824 -4.225795 -1.363179 49 1 0 8.066741 -3.459882 0.040691 50 1 0 7.761203 -1.602846 1.672752 51 1 0 5.537895 -0.516744 1.881787 52 1 0 2.984157 -2.704259 -1.085770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943970 0.0811758 0.0444061 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5399037345 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38220473 A.U. after 13 cycles Convg = 0.7693D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188034 0.000346736 0.000218951 2 6 0.000296490 -0.000155907 0.000143482 3 6 -0.000850524 0.000187347 0.000160993 4 6 -0.000654505 -0.000521364 0.000797369 5 6 0.000489076 0.000451818 0.000785786 6 6 -0.000405414 -0.000255848 -0.000338408 7 6 0.000080298 -0.000747132 -0.000268395 8 7 0.000693806 0.000875709 -0.000132980 9 6 0.000380783 -0.000334793 0.000674313 10 7 0.000205952 0.000698178 0.000438741 11 6 -0.000532885 -0.000321505 -0.000122469 12 6 -0.000092909 0.000012688 -0.000062590 13 7 -0.000053873 0.000384229 -0.000198214 14 7 -0.000375130 0.000591476 -0.000236102 15 6 0.000249872 -0.000357094 0.000344231 16 6 -0.000479446 0.000277784 -0.000071883 17 7 0.000432234 -0.000137008 -0.000772126 18 6 0.000196616 -0.000161274 0.000051139 19 6 0.000081788 0.000051180 0.000080731 20 6 -0.000141931 0.000009791 -0.000110209 21 6 0.000115133 -0.000019785 -0.000083610 22 6 -0.000134881 -0.000118551 0.000261976 23 6 -0.000233194 -0.000024989 -0.000058937 24 6 0.000050748 0.000053182 -0.000091946 25 6 0.000130552 0.000007954 0.000088132 26 6 0.001112892 -0.003678127 -0.004251384 27 6 -0.000442440 0.001690226 0.001056019 28 6 0.000855545 -0.000717071 0.000080909 29 6 0.000454352 0.000133921 0.000007164 30 6 -0.000230144 0.000217993 0.000029240 31 6 0.000030938 -0.000199181 -0.000250947 32 6 0.000032958 0.000426622 0.000486324 33 8 0.000386243 0.000528350 0.000158780 34 1 0.000053951 0.000021475 -0.000155585 35 1 0.000092917 0.000067051 -0.000027469 36 1 0.000917709 0.000654556 0.001066384 37 1 0.000179279 0.000019054 0.000240171 38 1 -0.000071641 -0.000132109 -0.000649005 39 1 -0.000031436 0.000032090 -0.000099290 40 1 -0.000065567 0.000020393 0.000027175 41 1 -0.000068104 0.000008624 0.000040987 42 1 0.000048504 -0.000013030 0.000031388 43 1 0.000051392 0.000007265 0.000005611 44 1 0.000049468 0.000039528 -0.000086683 45 1 -0.000001225 -0.000010473 -0.000040489 46 1 -0.000088020 0.000022023 0.000013607 47 1 -0.000626689 0.000997435 0.000438188 48 1 -0.000020833 0.000002310 -0.000031180 49 1 0.000135521 0.000045547 0.000035773 50 1 0.000067591 -0.000057769 -0.000087680 51 1 -0.000013285 0.000105839 -0.000061354 52 1 -0.002446565 -0.001025363 0.000525372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251384 RMS 0.000628655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004342839 RMS 0.000592065 Search for a local minimum. Step number 18 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= 1.85D-04 DEPred=-9.29D-05 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.95D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.00637 0.01066 0.01157 0.01438 Eigenvalues --- 0.01737 0.01752 0.01771 0.01797 0.01807 Eigenvalues --- 0.01912 0.01919 0.01935 0.01941 0.01958 Eigenvalues --- 0.01982 0.01988 0.02012 0.02016 0.02019 Eigenvalues --- 0.02027 0.02031 0.02038 0.02038 0.02055 Eigenvalues --- 0.02058 0.02069 0.02072 0.02073 0.02085 Eigenvalues --- 0.02099 0.02110 0.02111 0.02116 0.02119 Eigenvalues --- 0.02127 0.02153 0.02156 0.02161 0.02171 Eigenvalues --- 0.02177 0.02192 0.02217 0.02219 0.02260 Eigenvalues --- 0.02295 0.03104 0.03636 0.08080 0.13687 Eigenvalues --- 0.14668 0.15632 0.15864 0.15947 0.15988 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.16053 0.16176 0.17721 0.21678 0.21972 Eigenvalues --- 0.21995 0.22152 0.22559 0.22587 0.22717 Eigenvalues --- 0.22871 0.23254 0.23546 0.23598 0.23709 Eigenvalues --- 0.23843 0.24092 0.24373 0.24625 0.24679 Eigenvalues --- 0.24821 0.24988 0.25040 0.25372 0.25497 Eigenvalues --- 0.26782 0.29129 0.31462 0.33388 0.33392 Eigenvalues --- 0.33405 0.33408 0.33415 0.33438 0.33467 Eigenvalues --- 0.33502 0.33546 0.33572 0.33594 0.33632 Eigenvalues --- 0.33649 0.33843 0.34100 0.34294 0.34767 Eigenvalues --- 0.35751 0.35945 0.38247 0.38343 0.39841 Eigenvalues --- 0.40498 0.40648 0.40700 0.40931 0.41225 Eigenvalues --- 0.41429 0.41991 0.42092 0.42128 0.42906 Eigenvalues --- 0.42979 0.44283 0.44664 0.44784 0.44958 Eigenvalues --- 0.45087 0.45626 0.45812 0.46067 0.46212 Eigenvalues --- 0.46648 0.47444 0.47466 0.47771 0.48294 Eigenvalues --- 0.48749 0.49814 0.49828 0.50039 0.52938 Eigenvalues --- 0.54449 0.57719 0.58726 0.68547 0.74398 Eigenvalue 1 is 1.32D-05 Eigenvector: D34 D32 D33 D31 D70 1 -0.43024 -0.42547 -0.42171 -0.41694 0.21253 D44 D69 D46 D13 D15 1 -0.20697 0.20661 -0.19943 0.12861 0.12706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.48084893D-04. EnCoef did 4 forward-backward iterations Matrix for removal 2 Erem= -1389.38237749305 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.29677 0.18072 0.46396 0.00000 0.05855 Point # 5 is marked for removal RFO step: Lambda=-8.95611303D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.13906990 RMS(Int)= 0.00689149 Iteration 2 RMS(Cart)= 0.01916810 RMS(Int)= 0.00014361 Iteration 3 RMS(Cart)= 0.00028818 RMS(Int)= 0.00011260 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64929 0.00022 -0.00143 0.00060 -0.00088 2.64841 R2 2.64363 0.00007 0.00147 -0.00030 0.00114 2.64477 R3 2.04603 0.00003 0.00006 0.00038 0.00044 2.04647 R4 2.64745 -0.00027 0.00092 -0.00033 0.00058 2.64803 R5 2.77365 0.00005 -0.00038 0.00001 -0.00038 2.77327 R6 2.64587 0.00036 0.00046 0.00115 0.00164 2.64751 R7 2.05088 -0.00002 -0.00046 0.00018 -0.00027 2.05061 R8 2.64802 -0.00120 0.00114 -0.00004 0.00114 2.64916 R9 2.66243 -0.00104 -0.00052 -0.00240 -0.00292 2.65951 R10 2.65221 0.00063 -0.00121 -0.00009 -0.00129 2.65092 R11 2.05064 0.00022 0.00007 0.00027 0.00034 2.05099 R12 2.77388 0.00062 -0.00005 0.00192 0.00187 2.77575 R13 2.48917 -0.00004 -0.00033 -0.00058 -0.00091 2.48826 R14 2.61679 0.00003 0.00041 0.00028 0.00068 2.61748 R15 2.44452 -0.00091 0.00014 0.00052 0.00066 2.44518 R16 2.61861 0.00024 -0.00055 0.00107 0.00050 2.61911 R17 2.48631 0.00037 0.00146 -0.00091 0.00055 2.48686 R18 2.61164 -0.00005 -0.00040 0.00004 -0.00036 2.61128 R19 2.67831 -0.00003 0.00026 0.00023 0.00049 2.67880 R20 2.64960 -0.00016 -0.00024 -0.00078 -0.00102 2.64859 R21 2.61022 0.00027 0.00045 0.00105 0.00150 2.61172 R22 2.63822 -0.00004 -0.00014 -0.00034 -0.00047 2.63775 R23 1.90225 0.00029 0.00043 0.00130 0.00173 1.90398 R24 2.61328 -0.00008 -0.00034 0.00170 0.00133 2.61461 R25 1.90350 -0.00023 -0.00014 0.00067 0.00054 1.90403 R26 2.67788 -0.00009 0.00019 -0.00009 0.00011 2.67799 R27 2.63797 -0.00011 -0.00033 -0.00073 -0.00106 2.63691 R28 2.61521 -0.00053 -0.00249 0.00041 -0.00205 2.61316 R29 2.64867 -0.00004 0.00036 -0.00074 -0.00038 2.64829 R30 2.62628 0.00004 -0.00016 0.00039 0.00023 2.62651 R31 2.04986 0.00011 0.00024 0.00053 0.00077 2.05064 R32 2.66551 -0.00008 0.00022 -0.00049 -0.00027 2.66524 R33 2.05160 0.00007 0.00005 0.00039 0.00043 2.05203 R34 2.63047 0.00018 0.00030 0.00080 0.00110 2.63157 R35 2.05171 0.00007 0.00004 0.00039 0.00044 2.05214 R36 2.05165 0.00005 0.00004 0.00028 0.00031 2.05197 R37 2.63085 0.00025 0.00010 0.00097 0.00106 2.63192 R38 2.05171 0.00005 0.00010 0.00023 0.00033 2.05204 R39 2.66477 -0.00007 0.00057 -0.00056 0.00001 2.66478 R40 2.05162 0.00009 0.00009 0.00048 0.00057 2.05220 R41 2.62677 0.00003 -0.00032 0.00045 0.00013 2.62691 R42 2.05172 0.00003 -0.00005 0.00031 0.00026 2.05198 R43 2.04988 0.00009 0.00021 0.00050 0.00071 2.05059 R44 2.73642 -0.00025 -0.00063 -0.00174 -0.00237 2.73405 R45 2.07436 0.00032 -0.00010 0.00015 0.00006 2.07442 R46 2.68987 0.00129 0.00125 0.00212 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0.00346 0.00530 D119 -0.00048 0.00022 0.00262 0.00470 0.00732 0.00684 D120 -3.13902 0.00003 0.00054 0.00094 0.00148 -3.13754 D121 0.00310 0.00000 -0.00353 -0.00135 -0.00487 -0.00177 D122 -3.13844 -0.00006 -0.00370 -0.00271 -0.00640 3.13834 D123 3.13796 0.00029 0.00410 0.00787 0.01195 -3.13327 D124 -0.00358 0.00024 0.00393 0.00651 0.01042 0.00684 D125 -0.00566 -0.00009 0.00581 -0.00200 0.00382 -0.00184 D126 -3.14036 -0.00038 -0.00200 -0.01143 -0.01345 3.12937 D127 -0.00017 0.00002 0.00164 0.00134 0.00297 0.00280 D128 3.14041 0.00002 0.00099 0.00074 0.00173 -3.14104 D129 3.14137 0.00008 0.00182 0.00274 0.00455 -3.13726 D130 -0.00123 0.00007 0.00117 0.00214 0.00331 0.00208 D131 -0.00309 0.00007 0.00239 0.00169 0.00409 0.00100 D132 3.13892 0.00004 0.00205 0.00083 0.00288 -3.14138 D133 3.13952 0.00008 0.00305 0.00229 0.00534 -3.13832 D134 -0.00165 0.00004 0.00270 0.00143 0.00413 0.00248 D135 0.00339 -0.00020 -0.00453 -0.00474 -0.00927 -0.00588 D136 -3.14131 -0.00001 -0.00241 -0.00092 -0.00332 3.13855 D137 -3.13862 -0.00016 -0.00418 -0.00388 -0.00806 3.13650 D138 -0.00013 0.00003 -0.00206 -0.00006 -0.00212 -0.00225 Item Value Threshold Converged? Maximum Force 0.004343 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.779436 0.001800 NO RMS Displacement 0.153044 0.001200 NO Predicted change in Energy=-3.282207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414348 0.521494 0.007254 2 6 0 -1.299453 -0.874646 -0.034407 3 6 0 -0.027156 -1.455542 -0.120419 4 6 0 1.124862 -0.658497 -0.140053 5 6 0 0.996499 0.737214 -0.112283 6 6 0 -0.273219 1.329991 -0.046677 7 6 0 -2.525181 -1.680725 0.004856 8 7 0 2.368694 -1.314820 -0.192654 9 6 0 -0.443144 2.788945 -0.034635 10 7 0 -3.730956 -1.193197 0.210270 11 6 0 -4.583614 -2.279677 0.165649 12 6 0 -3.851945 -3.469934 -0.073996 13 7 0 -2.536793 -3.055203 -0.166047 14 7 0 0.513164 3.661782 -0.529161 15 6 0 0.015158 4.943577 -0.376436 16 6 0 -1.245537 4.762877 0.245056 17 7 0 -1.496970 3.417322 0.441200 18 6 0 -5.975455 -2.338475 0.319675 19 6 0 -6.589997 -3.581690 0.227268 20 6 0 -5.845450 -4.754824 -0.014777 21 6 0 -4.461983 -4.721711 -0.170244 22 6 0 0.518097 6.203073 -0.704822 23 6 0 -0.281401 7.297414 -0.383922 24 6 0 -1.534926 7.138143 0.242021 25 6 0 -2.030307 5.879584 0.562960 26 6 0 3.420390 -0.809261 0.366458 27 6 0 4.711350 -1.460139 0.311719 28 6 0 4.892730 -2.682183 -0.398866 29 6 0 6.163757 -3.276797 -0.430239 30 6 0 7.232210 -2.676928 0.223659 31 6 0 7.069385 -1.474346 0.928519 32 6 0 5.817509 -0.882723 0.968634 33 8 0 3.880097 -3.291906 -1.032285 34 1 0 -2.394506 0.978262 0.065798 35 1 0 0.115407 -2.531183 -0.134179 36 1 0 1.893561 1.347963 -0.127107 37 1 0 -1.744682 -3.640389 -0.378790 38 1 0 1.332843 3.404441 -1.055564 39 1 0 -6.541681 -1.431774 0.506310 40 1 0 -7.667069 -3.657725 0.342550 41 1 0 -6.364258 -5.706555 -0.080577 42 1 0 -3.891984 -5.627342 -0.354676 43 1 0 1.483693 6.330122 -1.185078 44 1 0 0.069081 8.297895 -0.619595 45 1 0 -2.122169 8.021256 0.475159 46 1 0 -2.994828 5.748848 1.042654 47 1 0 3.363095 0.112587 0.959699 48 1 0 6.279528 -4.208040 -0.973944 49 1 0 8.209077 -3.151486 0.188058 50 1 0 7.911783 -1.015477 1.435072 51 1 0 5.669096 0.048065 1.511778 52 1 0 3.060272 -2.740711 -0.896253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941407 0.0815104 0.0443313 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.2864497967 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38223831 A.U. after 13 cycles Convg = 0.8551D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162215 -0.000176433 -0.000340241 2 6 0.000318007 -0.000048883 0.000109960 3 6 0.000587428 -0.000222321 -0.000332635 4 6 -0.000134718 0.001455877 -0.000951013 5 6 -0.000593458 -0.000567428 -0.000093274 6 6 0.000193257 0.000355539 -0.000081047 7 6 0.000003797 0.000690091 0.000676241 8 7 -0.000273556 -0.001423900 -0.000146506 9 6 -0.000271746 0.000345507 -0.000630959 10 7 -0.000451324 -0.000563470 -0.000603211 11 6 0.000557468 0.000160035 0.000488426 12 6 0.000364299 -0.000081890 -0.000036302 13 7 0.000123095 -0.000364111 0.000040718 14 7 0.000270606 0.000121942 -0.000016016 15 6 0.000008708 -0.000164422 0.000479691 16 6 0.000622240 -0.000184088 -0.000132336 17 7 -0.000640823 -0.000128500 0.000748496 18 6 -0.000145317 0.000240582 -0.000295431 19 6 -0.000119364 -0.000091078 0.000095020 20 6 0.000167379 -0.000028977 -0.000024354 21 6 -0.000326558 0.000138929 0.000130887 22 6 0.000078065 0.000096977 -0.000432712 23 6 0.000047813 -0.000015232 -0.000003842 24 6 0.000132080 -0.000107581 -0.000024792 25 6 -0.000250232 0.000206360 0.000071944 26 6 -0.000822038 0.003724001 0.002991710 27 6 0.000911341 -0.001787633 -0.000184565 28 6 -0.001471934 0.000733212 -0.000239228 29 6 -0.000265978 0.000018752 -0.000197622 30 6 0.000146734 -0.000514899 0.000704998 31 6 -0.000342956 0.000308665 -0.000277086 32 6 -0.000122705 -0.000274697 -0.000661562 33 8 0.000203434 -0.000566437 0.000166399 34 1 0.000039705 0.000057384 0.000229012 35 1 -0.000354445 -0.000223567 0.000210443 36 1 -0.000453186 -0.000901046 -0.000868071 37 1 -0.000288404 0.000068095 -0.000343043 38 1 0.000058447 0.000101763 0.000353967 39 1 -0.000015156 -0.000067095 0.000188531 40 1 0.000088444 0.000004342 -0.000144661 41 1 0.000184604 -0.000027057 -0.000004906 42 1 -0.000081196 -0.000008032 -0.000039734 43 1 -0.000057622 0.000019008 -0.000084720 44 1 0.000074391 -0.000055945 0.000170353 45 1 -0.000051347 0.000000335 0.000120745 46 1 0.000135616 -0.000057097 -0.000070617 47 1 0.000194051 -0.000941011 -0.000356622 48 1 0.000122137 -0.000039934 0.000066732 49 1 -0.000181765 -0.000046855 -0.000127420 50 1 -0.000078501 0.000094086 0.000127548 51 1 0.000108455 -0.000157432 0.000142517 52 1 0.002214942 0.000895568 -0.000569807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724001 RMS 0.000592872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003985820 RMS 0.000488146 Search for a local minimum. Step number 19 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 DE= -3.36D-05 DEPred=-3.28D-04 R= 1.02D-01 Trust test= 1.02D-01 RLast= 4.08D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00005 0.00682 0.01069 0.01159 0.01427 Eigenvalues --- 0.01737 0.01752 0.01771 0.01795 0.01808 Eigenvalues --- 0.01912 0.01919 0.01934 0.01941 0.01970 Eigenvalues --- 0.01984 0.01990 0.02009 0.02020 0.02021 Eigenvalues --- 0.02029 0.02032 0.02039 0.02041 0.02050 Eigenvalues --- 0.02061 0.02071 0.02072 0.02073 0.02086 Eigenvalues --- 0.02104 0.02109 0.02112 0.02118 0.02122 Eigenvalues --- 0.02128 0.02153 0.02156 0.02161 0.02171 Eigenvalues --- 0.02178 0.02187 0.02217 0.02220 0.02265 Eigenvalues --- 0.02298 0.03060 0.03463 0.08077 0.13690 Eigenvalues --- 0.14693 0.15615 0.15773 0.15930 0.15974 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16027 Eigenvalues --- 0.16038 0.16135 0.17703 0.21694 0.21976 Eigenvalues --- 0.22000 0.22244 0.22550 0.22587 0.22620 Eigenvalues --- 0.22935 0.23217 0.23403 0.23586 0.23730 Eigenvalues --- 0.23832 0.24091 0.24342 0.24581 0.24690 Eigenvalues --- 0.24885 0.24989 0.25038 0.25485 0.25921 Eigenvalues --- 0.26489 0.29149 0.31523 0.33388 0.33392 Eigenvalues --- 0.33404 0.33408 0.33415 0.33439 0.33468 Eigenvalues --- 0.33497 0.33546 0.33570 0.33594 0.33633 Eigenvalues --- 0.33649 0.33867 0.34093 0.34268 0.34648 Eigenvalues --- 0.35766 0.35968 0.38248 0.38337 0.39821 Eigenvalues --- 0.40498 0.40657 0.40700 0.40964 0.41237 Eigenvalues --- 0.41425 0.41986 0.42104 0.42140 0.42906 Eigenvalues --- 0.43071 0.44265 0.44675 0.44778 0.44947 Eigenvalues --- 0.45114 0.45630 0.45792 0.45929 0.46243 Eigenvalues --- 0.46673 0.47446 0.47465 0.47645 0.48290 Eigenvalues --- 0.48744 0.49687 0.49810 0.50033 0.53066 Eigenvalues --- 0.54432 0.57716 0.58681 0.67445 0.74335 Eigenvalue 1 is 5.37D-05 Eigenvector: D34 D32 D33 D31 D44 1 0.43753 0.43300 0.43153 0.42701 0.18580 D70 D69 D46 D14 D16 1 -0.18438 -0.18402 0.18048 -0.13554 -0.12577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.74357551D-04. Matrix for removal 1 Erem= -1389.38237749305 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.50633 0.49367 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-6.93177678D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.15378029 RMS(Int)= 0.01209154 Iteration 2 RMS(Cart)= 0.04648967 RMS(Int)= 0.00105304 Iteration 3 RMS(Cart)= 0.00173480 RMS(Int)= 0.00015352 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00015351 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64841 0.00011 0.00043 0.00084 0.00123 2.64964 R2 2.64477 0.00000 -0.00056 -0.00002 -0.00061 2.64417 R3 2.04647 -0.00014 -0.00022 -0.00039 -0.00061 2.04586 R4 2.64803 -0.00030 -0.00029 -0.00181 -0.00212 2.64592 R5 2.77327 0.00001 0.00019 0.00064 0.00082 2.77410 R6 2.64751 -0.00044 -0.00081 -0.00090 -0.00168 2.64583 R7 2.05061 0.00019 0.00013 0.00084 0.00097 2.05158 R8 2.64916 0.00048 -0.00056 -0.00108 -0.00159 2.64757 R9 2.65951 0.00105 0.00144 0.00090 0.00234 2.66186 R10 2.65092 -0.00050 0.00064 0.00030 0.00096 2.65188 R11 2.05099 0.00005 -0.00017 0.00059 0.00042 2.05140 R12 2.77575 -0.00055 -0.00092 -0.00057 -0.00149 2.77426 R13 2.48826 0.00021 0.00045 0.00028 0.00072 2.48898 R14 2.61748 -0.00026 -0.00034 -0.00075 -0.00106 2.61642 R15 2.44518 0.00062 -0.00033 -0.00027 -0.00060 2.44458 R16 2.61911 -0.00021 -0.00025 -0.00060 -0.00065 2.61847 R17 2.48686 -0.00032 -0.00027 -0.00013 -0.00048 2.48638 R18 2.61128 0.00005 0.00018 0.00015 0.00029 2.61157 R19 2.67880 -0.00007 -0.00024 -0.00020 -0.00045 2.67836 R20 2.64859 0.00015 0.00050 -0.00015 0.00036 2.64894 R21 2.61172 -0.00037 -0.00074 -0.00086 -0.00158 2.61015 R22 2.63775 0.00010 0.00023 0.00023 0.00047 2.63821 R23 1.90398 -0.00045 -0.00085 -0.00087 -0.00172 1.90226 R24 2.61461 -0.00048 -0.00066 -0.00237 -0.00282 2.61180 R25 1.90403 0.00011 -0.00027 -0.00064 -0.00090 1.90313 R26 2.67799 0.00011 -0.00005 0.00035 0.00024 2.67823 R27 2.63691 0.00028 0.00053 0.00072 0.00127 2.63818 R28 2.61316 0.00056 0.00101 0.00054 0.00130 2.61446 R29 2.64829 0.00004 0.00019 -0.00024 -0.00006 2.64823 R30 2.62651 -0.00004 -0.00011 0.00037 0.00025 2.62676 R31 2.05064 -0.00017 -0.00038 -0.00039 -0.00077 2.04987 R32 2.66524 0.00003 0.00013 -0.00054 -0.00041 2.66482 R33 2.05203 -0.00009 -0.00021 -0.00008 -0.00029 2.05174 R34 2.63157 -0.00030 -0.00055 -0.00034 -0.00088 2.63069 R35 2.05214 -0.00010 -0.00022 -0.00011 -0.00033 2.05181 R36 2.05197 -0.00007 -0.00015 -0.00005 -0.00021 2.05176 R37 2.63192 -0.00031 -0.00053 -0.00026 -0.00079 2.63113 R38 2.05204 -0.00006 -0.00016 -0.00007 -0.00023 2.05180 R39 2.66478 -0.00002 0.00000 -0.00061 -0.00064 2.66414 R40 2.05220 -0.00011 -0.00028 -0.00013 -0.00041 2.05178 R41 2.62691 0.00005 -0.00007 0.00036 0.00026 2.62717 R42 2.05198 -0.00008 -0.00013 -0.00006 -0.00019 2.05179 R43 2.05059 -0.00015 -0.00035 -0.00038 -0.00073 2.04986 R44 2.73405 0.00057 0.00117 0.00031 0.00149 2.73553 R45 2.07442 -0.00020 -0.00003 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-0.00021 -0.00459 -0.00334 -0.00793 -3.14143 D118 0.00530 -0.00007 -0.00171 -0.00243 -0.00414 0.00116 D119 0.00684 -0.00016 -0.00361 -0.00124 -0.00485 0.00199 D120 -3.13754 -0.00003 -0.00073 -0.00033 -0.00106 -3.13860 D121 -0.00177 0.00006 0.00241 0.00568 0.00809 0.00631 D122 3.13834 0.00009 0.00316 0.00522 0.00838 -3.13647 D123 -3.13327 -0.00019 -0.00590 -0.00117 -0.00706 -3.14033 D124 0.00684 -0.00017 -0.00514 -0.00163 -0.00677 0.00008 D125 -0.00184 -0.00007 -0.00189 -0.00939 -0.01128 -0.01312 D126 3.12937 0.00021 0.00664 -0.00235 0.00429 3.13366 D127 0.00280 -0.00004 -0.00147 -0.00268 -0.00414 -0.00134 D128 -3.14104 -0.00002 -0.00085 -0.00117 -0.00203 3.14011 D129 -3.13726 -0.00007 -0.00225 -0.00220 -0.00445 3.14148 D130 0.00208 -0.00005 -0.00163 -0.00070 -0.00233 -0.00025 D131 0.00100 -0.00008 -0.00202 -0.00232 -0.00434 -0.00334 D132 -3.14138 -0.00005 -0.00142 -0.00221 -0.00363 3.13817 D133 -3.13832 -0.00010 -0.00264 -0.00383 -0.00647 3.13839 D134 0.00248 -0.00007 -0.00204 -0.00372 -0.00576 -0.00328 D135 -0.00588 0.00018 0.00457 0.00427 0.00884 0.00296 D136 3.13855 0.00004 0.00164 0.00334 0.00498 -3.13965 D137 3.13650 0.00015 0.00398 0.00415 0.00813 -3.13856 D138 -0.00225 0.00001 0.00105 0.00322 0.00427 0.00202 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 1.249441 0.001800 NO RMS Displacement 0.191437 0.001200 NO Predicted change in Energy=-1.454496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407884 0.584735 0.012755 2 6 0 -1.357082 -0.816128 -0.018325 3 6 0 -0.114550 -1.457480 -0.090600 4 6 0 1.073866 -0.717270 -0.099136 5 6 0 1.010968 0.682314 -0.088836 6 6 0 -0.229015 1.337049 -0.033549 7 6 0 -2.617508 -1.567762 0.018593 8 7 0 2.286307 -1.429738 -0.179852 9 6 0 -0.323472 2.802065 -0.040965 10 7 0 -3.809292 -1.021255 0.144137 11 6 0 -4.701537 -2.076571 0.134900 12 6 0 -4.011003 -3.306251 -0.006017 13 7 0 -2.678999 -2.947669 -0.076577 14 7 0 0.772264 3.622079 -0.257572 15 6 0 0.324076 4.928418 -0.204515 16 6 0 -1.062896 4.815404 0.064101 17 7 0 -1.430418 3.484905 0.157941 18 6 0 -6.099294 -2.071157 0.240625 19 6 0 -6.761271 -3.292734 0.199463 20 6 0 -6.057025 -4.506216 0.057825 21 6 0 -4.669204 -4.536758 -0.046905 22 6 0 0.963071 6.160770 -0.352812 23 6 0 0.167582 7.296149 -0.223557 24 6 0 -1.213229 7.203373 0.045310 25 6 0 -1.842731 5.972629 0.192807 26 6 0 3.330075 -1.051944 0.484425 27 6 0 4.613584 -1.708488 0.353854 28 6 0 4.787411 -2.816788 -0.522770 29 6 0 6.049696 -3.421930 -0.624869 30 6 0 7.114077 -2.946988 0.128343 31 6 0 6.955935 -1.858099 1.001997 32 6 0 5.715458 -1.251207 1.105076 33 8 0 3.780942 -3.299806 -1.261886 34 1 0 -2.366536 1.085757 0.057923 35 1 0 -0.028981 -2.539344 -0.120307 36 1 0 1.933724 1.250871 -0.149629 37 1 0 -1.902245 -3.575523 -0.202100 38 1 0 1.704028 3.321455 -0.493531 39 1 0 -6.635338 -1.134329 0.348693 40 1 0 -7.843887 -3.316728 0.278099 41 1 0 -6.608926 -5.440844 0.029901 42 1 0 -4.132701 -5.474396 -0.155731 43 1 0 2.026206 6.238039 -0.559370 44 1 0 0.623463 8.275520 -0.332516 45 1 0 -1.794788 8.115482 0.138713 46 1 0 -2.904774 5.895163 0.399502 47 1 0 3.282703 -0.191186 1.164314 48 1 0 6.162479 -4.262002 -1.302053 49 1 0 8.083920 -3.427491 0.038541 50 1 0 7.795334 -1.498645 1.587496 51 1 0 5.573165 -0.406042 1.774199 52 1 0 2.977999 -2.750351 -1.046892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0945734 0.0812436 0.0443359 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.9287859282 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38228600 A.U. after 15 cycles Convg = 0.5799D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142599 0.000302360 0.000525381 2 6 -0.000446633 0.000064033 -0.000314285 3 6 -0.000210866 0.000121036 0.000441388 4 6 -0.000002904 -0.001145982 0.000422745 5 6 0.000195974 0.000393164 0.000229471 6 6 -0.000365742 -0.000421290 -0.000431795 7 6 0.000312957 -0.000454378 -0.000447918 8 7 0.000355371 0.001076887 0.000786664 9 6 0.000894397 0.000039471 0.001164065 10 7 0.000184631 0.000356750 0.000397440 11 6 -0.000288802 -0.000081069 -0.000348536 12 6 -0.000331862 0.000051375 -0.000008616 13 7 -0.000141769 0.000224585 -0.000053852 14 7 -0.000474172 -0.000002279 -0.000112005 15 6 0.000176548 0.000214430 -0.000074987 16 6 -0.000627107 0.000002740 0.000234149 17 7 0.000405979 0.000013740 -0.001057683 18 6 -0.000129409 -0.000208693 0.000358048 19 6 0.000035268 0.000084443 -0.000314933 20 6 -0.000006864 0.000022421 0.000190669 21 6 0.000163546 -0.000135926 -0.000025575 22 6 -0.000080728 -0.000066116 0.000232884 23 6 0.000165986 -0.000055575 0.000062076 24 6 -0.000423295 0.000145548 -0.000020426 25 6 0.000222894 -0.000122180 -0.000286223 26 6 0.000308716 -0.002788729 -0.003065280 27 6 -0.000666778 0.001097152 0.000568925 28 6 0.001374875 -0.000242915 -0.000056521 29 6 -0.000000559 -0.000148814 0.000317685 30 6 -0.000019782 0.000557357 -0.000588553 31 6 0.000454623 -0.000278609 0.000244271 32 6 0.000063502 0.000112481 0.000429814 33 8 -0.000810845 0.000642953 -0.000274554 34 1 0.000015987 -0.000064808 -0.000196450 35 1 0.000365620 0.000175598 -0.000352591 36 1 0.000558323 0.000568362 0.001363370 37 1 0.000084636 0.000005660 0.000237704 38 1 -0.000254330 -0.000191884 -0.000856058 39 1 0.000065820 0.000044670 -0.000132290 40 1 -0.000017926 -0.000005502 0.000166117 41 1 -0.000159460 0.000025357 -0.000052962 42 1 0.000090049 0.000012717 -0.000029156 43 1 0.000020162 -0.000009624 0.000105141 44 1 -0.000112183 0.000032248 -0.000105623 45 1 0.000101248 -0.000012906 -0.000062713 46 1 -0.000077951 0.000023974 0.000076266 47 1 -0.000072083 0.000902359 0.000518242 48 1 -0.000060107 0.000112384 -0.000106376 49 1 0.000108533 0.000024427 0.000081698 50 1 0.000031599 -0.000076753 -0.000100054 51 1 -0.000065265 0.000099509 -0.000020344 52 1 -0.001052418 -0.001036158 0.000342149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065280 RMS 0.000521009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002695870 RMS 0.000462424 Search for a local minimum. Step number 20 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -4.77D-05 DEPred=-1.45D-04 R= 3.28D-01 Trust test= 3.28D-01 RLast= 6.09D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00019 0.00389 0.01000 0.01139 0.01348 Eigenvalues --- 0.01713 0.01751 0.01763 0.01772 0.01812 Eigenvalues --- 0.01860 0.01912 0.01916 0.01935 0.01938 Eigenvalues --- 0.01942 0.01982 0.01998 0.02010 0.02015 Eigenvalues --- 0.02023 0.02025 0.02035 0.02039 0.02047 Eigenvalues --- 0.02061 0.02067 0.02072 0.02072 0.02076 Eigenvalues --- 0.02086 0.02109 0.02111 0.02113 0.02120 Eigenvalues --- 0.02133 0.02151 0.02155 0.02157 0.02166 Eigenvalues --- 0.02174 0.02209 0.02218 0.02222 0.02291 Eigenvalues --- 0.02304 0.03008 0.03605 0.08145 0.13573 Eigenvalues --- 0.14178 0.15562 0.15756 0.15978 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16028 Eigenvalues --- 0.16049 0.16095 0.17350 0.20259 0.21788 Eigenvalues --- 0.21980 0.22003 0.22498 0.22580 0.22591 Eigenvalues --- 0.22856 0.23192 0.23403 0.23561 0.23817 Eigenvalues --- 0.23945 0.24163 0.24261 0.24580 0.24662 Eigenvalues --- 0.24948 0.25018 0.25058 0.25256 0.25339 Eigenvalues --- 0.27961 0.28654 0.31232 0.33387 0.33392 Eigenvalues --- 0.33406 0.33410 0.33415 0.33438 0.33469 Eigenvalues --- 0.33514 0.33549 0.33559 0.33594 0.33632 Eigenvalues --- 0.33649 0.33855 0.34086 0.34310 0.34822 Eigenvalues --- 0.35748 0.36002 0.38240 0.38338 0.39831 Eigenvalues --- 0.40510 0.40637 0.40706 0.40951 0.41257 Eigenvalues --- 0.41443 0.41970 0.42103 0.42172 0.42899 Eigenvalues --- 0.43030 0.44137 0.44701 0.44731 0.44966 Eigenvalues --- 0.45129 0.45563 0.45776 0.45998 0.46218 Eigenvalues --- 0.46643 0.47396 0.47468 0.47538 0.48283 Eigenvalues --- 0.48727 0.49449 0.49795 0.50045 0.53196 Eigenvalues --- 0.53731 0.57715 0.58508 0.66898 0.74428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.46877297D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.05109 0.34841 0.31510 0.56196 -0.17438 Iteration 1 RMS(Cart)= 0.06133639 RMS(Int)= 0.00127065 Iteration 2 RMS(Cart)= 0.00231338 RMS(Int)= 0.00010389 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00010388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010388 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64964 -0.00021 -0.00072 0.00006 -0.00065 2.64899 R2 2.64417 0.00012 0.00049 0.00018 0.00068 2.64485 R3 2.04586 0.00008 0.00029 -0.00014 0.00015 2.04602 R4 2.64592 0.00040 0.00136 -0.00034 0.00102 2.64694 R5 2.77410 0.00009 -0.00029 0.00002 -0.00028 2.77382 R6 2.64583 0.00015 0.00049 -0.00027 0.00021 2.64604 R7 2.05158 -0.00034 -0.00073 0.00014 -0.00059 2.05099 R8 2.64757 -0.00058 0.00065 -0.00027 0.00036 2.64793 R9 2.66186 -0.00054 -0.00100 0.00073 -0.00027 2.66159 R10 2.65188 0.00092 0.00003 0.00012 0.00014 2.65202 R11 2.05140 -0.00023 -0.00049 0.00013 -0.00036 2.05104 R12 2.77426 0.00070 0.00073 0.00002 0.00075 2.77501 R13 2.48898 0.00004 -0.00010 0.00017 0.00008 2.48905 R14 2.61642 0.00023 0.00049 -0.00015 0.00032 2.61674 R15 2.44458 -0.00039 0.00022 -0.00002 0.00020 2.44478 R16 2.61847 0.00031 0.00013 0.00003 0.00003 2.61849 R17 2.48638 0.00070 0.00088 0.00022 0.00114 2.48753 R18 2.61157 0.00002 -0.00015 -0.00008 -0.00021 2.61136 R19 2.67836 -0.00003 0.00009 -0.00010 -0.00001 2.67835 R20 2.64894 0.00004 0.00009 0.00009 0.00018 2.64912 R21 2.61015 0.00029 0.00073 -0.00012 0.00059 2.61074 R22 2.63821 -0.00006 -0.00017 0.00007 -0.00010 2.63811 R23 1.90226 0.00022 0.00078 -0.00019 0.00059 1.90285 R24 2.61180 0.00022 0.00119 -0.00051 0.00054 2.61233 R25 1.90313 -0.00047 0.00011 -0.00027 -0.00016 1.90297 R26 2.67823 -0.00022 -0.00029 -0.00007 -0.00032 2.67791 R27 2.63818 -0.00021 -0.00053 0.00020 -0.00035 2.63783 R28 2.61446 -0.00068 -0.00115 -0.00042 -0.00140 2.61306 R29 2.64823 0.00014 0.00032 0.00014 0.00046 2.64869 R30 2.62676 -0.00005 -0.00028 -0.00009 -0.00036 2.62639 R31 2.04987 0.00009 0.00035 -0.00008 0.00027 2.05013 R32 2.66482 0.00008 0.00042 0.00007 0.00049 2.66531 R33 2.05174 0.00002 0.00010 -0.00004 0.00005 2.05179 R34 2.63069 0.00016 0.00030 -0.00016 0.00013 2.63082 R35 2.05181 0.00004 0.00013 -0.00006 0.00007 2.05189 R36 2.05176 0.00002 0.00006 -0.00004 0.00003 2.05179 R37 2.63113 0.00021 0.00022 -0.00014 0.00008 2.63121 R38 2.05180 0.00002 0.00009 -0.00001 0.00008 2.05188 R39 2.66414 0.00016 0.00063 0.00002 0.00067 2.66481 R40 2.05178 0.00004 0.00014 -0.00005 0.00009 2.05188 R41 2.62717 -0.00014 -0.00036 -0.00005 -0.00039 2.62678 R42 2.05179 0.00000 0.00007 -0.00008 -0.00001 2.05178 R43 2.04986 0.00008 0.00034 -0.00007 0.00027 2.05013 R44 2.73553 -0.00024 -0.00040 0.00023 -0.00017 2.73536 R45 2.07474 0.00015 -0.00010 -0.00004 -0.00013 2.07461 R46 2.69047 0.00030 0.00099 -0.00022 0.00077 2.69123 R47 2.66416 0.00023 0.00034 -0.00012 0.00021 2.66437 R48 2.65235 0.00026 -0.00008 -0.00009 -0.00017 2.65217 R49 2.53010 0.00167 0.00205 -0.00017 0.00188 2.53199 R50 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3.14062 D104 -0.00042 0.00000 -0.00004 0.00041 0.00037 -0.00005 D105 -0.00176 0.00004 0.00109 -0.00014 0.00095 -0.00082 D106 -3.14135 0.00001 0.00098 0.00046 0.00142 -3.13992 D107 3.13994 0.00002 0.00031 -0.00041 -0.00009 3.13985 D108 0.00036 -0.00001 0.00020 0.00019 0.00038 0.00074 D109 -0.00153 0.00083 0.01217 -0.00129 0.01089 0.00936 D110 -3.14125 0.00087 0.01115 -0.00051 0.01065 -3.13060 D111 -3.11906 -0.00085 -0.02474 -0.00346 -0.02822 3.13591 D112 0.02440 -0.00080 -0.02577 -0.00268 -0.02846 -0.00406 D113 3.13683 0.00010 0.00194 0.00053 0.00247 3.13930 D114 0.00046 -0.00005 -0.00507 0.00111 -0.00396 -0.00350 D115 -0.00661 0.00006 0.00296 -0.00024 0.00271 -0.00390 D116 3.14020 -0.00010 -0.00405 0.00033 -0.00372 3.13648 D117 -3.14143 0.00004 0.00283 -0.00073 0.00210 -3.13933 D118 0.00116 -0.00002 0.00153 -0.00082 0.00072 0.00188 D119 0.00199 0.00009 0.00182 0.00003 0.00186 0.00385 D120 -3.13860 0.00002 0.00053 -0.00005 0.00048 -3.13812 D121 0.00631 -0.00013 -0.00514 0.00043 -0.00471 0.00160 D122 -3.13647 -0.00009 -0.00444 0.00045 -0.00399 -3.14046 D123 -3.14033 0.00002 0.00164 -0.00013 0.00151 -3.13882 D124 0.00008 0.00006 0.00233 -0.00011 0.00223 0.00230 D125 -0.01312 0.00034 0.00859 0.00002 0.00860 -0.00451 D126 3.13366 0.00019 0.00162 0.00059 0.00221 3.13588 D127 -0.00134 0.00005 0.00262 -0.00040 0.00222 0.00088 D128 3.14011 0.00005 0.00147 0.00004 0.00151 -3.14156 D129 3.14148 0.00002 0.00190 -0.00043 0.00147 -3.14023 D130 -0.00025 0.00001 0.00075 0.00001 0.00076 0.00051 D131 -0.00334 0.00009 0.00216 0.00019 0.00235 -0.00100 D132 3.13817 0.00004 0.00169 0.00001 0.00169 3.13987 D133 3.13839 0.00010 0.00331 -0.00026 0.00306 3.14145 D134 -0.00328 0.00004 0.00284 -0.00044 0.00240 -0.00088 D135 0.00296 -0.00016 -0.00437 0.00000 -0.00437 -0.00141 D136 -3.13965 -0.00010 -0.00306 0.00008 -0.00297 3.14056 D137 -3.13856 -0.00011 -0.00390 0.00018 -0.00372 3.14091 D138 0.00202 -0.00004 -0.00259 0.00026 -0.00232 -0.00030 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.368566 0.001800 NO RMS Displacement 0.062350 0.001200 NO Predicted change in Energy=-2.268312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411181 0.546703 0.012580 2 6 0 -1.323968 -0.851936 -0.022155 3 6 0 -0.064446 -1.459642 -0.101237 4 6 0 1.103035 -0.686765 -0.117857 5 6 0 1.002940 0.710814 -0.104088 6 6 0 -0.253901 1.332003 -0.041014 7 6 0 -2.564775 -1.635162 0.016749 8 7 0 2.334722 -1.366191 -0.189008 9 6 0 -0.394026 2.793776 -0.040891 10 7 0 -3.768302 -1.119816 0.161070 11 6 0 -4.635991 -2.195142 0.142088 12 6 0 -3.917495 -3.405832 -0.021589 13 7 0 -2.594487 -3.014967 -0.095982 14 7 0 0.652878 3.652162 -0.336163 15 6 0 0.163037 4.942128 -0.252288 16 6 0 -1.195709 4.781402 0.116651 17 7 0 -1.506957 3.439494 0.236938 18 6 0 -6.032789 -2.225276 0.257142 19 6 0 -6.665131 -3.461738 0.203044 20 6 0 -5.933058 -4.655988 0.038330 21 6 0 -4.545671 -4.651317 -0.076895 22 6 0 0.745011 6.195175 -0.451438 23 6 0 -0.078545 7.302488 -0.266146 24 6 0 -1.431675 7.162594 0.105343 25 6 0 -2.004470 5.911245 0.300825 26 6 0 3.379901 -0.923539 0.431778 27 6 0 4.672176 -1.567940 0.331773 28 6 0 4.857042 -2.727513 -0.474071 29 6 0 6.127185 -3.320233 -0.545805 30 6 0 7.190653 -2.780077 0.164668 31 6 0 7.023262 -1.638990 0.965737 32 6 0 5.773173 -1.047430 1.042239 33 8 0 3.850848 -3.274949 -1.169153 34 1 0 -2.382340 1.022544 0.064302 35 1 0 0.052905 -2.538355 -0.124918 36 1 0 1.913039 1.299860 -0.156624 37 1 0 -1.804645 -3.622612 -0.240379 38 1 0 1.572099 3.386603 -0.650132 39 1 0 -6.589684 -1.302840 0.383456 40 1 0 -7.746200 -3.514588 0.288933 41 1 0 -6.464017 -5.602378 0.000697 42 1 0 -3.986397 -5.573353 -0.203144 43 1 0 1.786698 6.307817 -0.736366 44 1 0 0.331727 8.297415 -0.410281 45 1 0 -2.035677 8.054788 0.239646 46 1 0 -3.045119 5.796489 0.585160 47 1 0 3.321223 -0.038202 1.078292 48 1 0 6.247146 -4.202017 -1.165952 49 1 0 8.166996 -3.251509 0.097732 50 1 0 7.861811 -1.227536 1.517246 51 1 0 5.622677 -0.163670 1.657828 52 1 0 3.038496 -2.726484 -0.991100 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944860 0.0813129 0.0442981 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6074683354 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38252496 A.U. after 12 cycles Convg = 0.9374D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049512 -0.000019127 0.000170883 2 6 -0.000049321 0.000060808 -0.000120459 3 6 0.000012224 0.000007961 0.000102673 4 6 0.000192941 -0.000226903 -0.000014523 5 6 -0.000199376 0.000002510 -0.000041019 6 6 0.000062609 -0.000056081 -0.000205702 7 6 -0.000049889 -0.000003122 -0.000068100 8 7 -0.000013351 0.000055081 0.000109527 9 6 0.000158369 -0.000068847 0.000169429 10 7 0.000050221 -0.000018437 -0.000001425 11 6 -0.000006939 0.000025890 -0.000027876 12 6 0.000012200 -0.000017039 0.000014374 13 7 -0.000022504 0.000026192 0.000029842 14 7 -0.000088037 0.000198774 -0.000013670 15 6 0.000160534 0.000037240 0.000139377 16 6 -0.000176409 -0.000136765 0.000121438 17 7 0.000025115 0.000119755 -0.000189062 18 6 0.000009369 -0.000023736 -0.000004652 19 6 -0.000001129 0.000011038 0.000012473 20 6 -0.000024569 0.000010943 0.000005880 21 6 0.000032658 -0.000021936 -0.000001155 22 6 0.000026120 0.000046334 0.000031984 23 6 0.000004051 0.000060661 -0.000018455 24 6 -0.000040776 -0.000002542 0.000008126 25 6 -0.000003636 -0.000054363 -0.000012474 26 6 -0.000085883 -0.000003725 -0.000090313 27 6 -0.000059335 -0.000039585 -0.000006512 28 6 0.000066612 -0.000001551 -0.000027604 29 6 0.000032110 0.000018663 0.000026284 30 6 -0.000009767 -0.000010693 -0.000025102 31 6 0.000016113 0.000003965 0.000009279 32 6 0.000043123 0.000004826 0.000020475 33 8 -0.000041381 0.000027332 -0.000036241 34 1 0.000006920 -0.000005790 -0.000049182 35 1 0.000080390 0.000026905 -0.000066432 36 1 0.000142989 0.000245874 0.000177810 37 1 -0.000036536 -0.000009235 0.000018074 38 1 -0.000082838 -0.000299045 -0.000142113 39 1 0.000006778 0.000005113 -0.000005087 40 1 0.000001224 0.000000796 0.000006105 41 1 -0.000004276 0.000002559 0.000000903 42 1 -0.000004641 0.000004173 0.000004321 43 1 -0.000002888 -0.000010933 -0.000001172 44 1 0.000003041 -0.000009445 0.000002669 45 1 0.000000863 0.000012421 0.000004756 46 1 0.000005327 0.000011222 -0.000000037 47 1 0.000015279 0.000036423 -0.000014239 48 1 -0.000010454 0.000007036 -0.000005845 49 1 0.000005826 0.000005723 0.000001749 50 1 0.000005386 -0.000004942 0.000003738 51 1 -0.000013952 0.000006112 -0.000001893 52 1 -0.000100993 -0.000038487 -0.000001829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299045 RMS 0.000073872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295134 RMS 0.000061747 Search for a local minimum. Step number 21 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -2.39D-04 DEPred=-2.27D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4090D-02 5.1733D-01 Trust test= 1.05D+00 RLast= 1.72D-01 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00026 0.00167 0.00558 0.01016 0.01208 Eigenvalues --- 0.01384 0.01751 0.01770 0.01786 0.01810 Eigenvalues --- 0.01833 0.01895 0.01914 0.01922 0.01937 Eigenvalues --- 0.01949 0.01979 0.01983 0.02013 0.02016 Eigenvalues --- 0.02023 0.02026 0.02032 0.02035 0.02048 Eigenvalues --- 0.02057 0.02066 0.02071 0.02073 0.02076 Eigenvalues --- 0.02086 0.02106 0.02110 0.02112 0.02120 Eigenvalues --- 0.02128 0.02154 0.02155 0.02157 0.02165 Eigenvalues --- 0.02175 0.02216 0.02218 0.02259 0.02291 Eigenvalues --- 0.02604 0.02865 0.03463 0.06433 0.11879 Eigenvalues --- 0.13037 0.15276 0.15478 0.15934 0.15984 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.16027 0.16066 0.17020 0.19221 0.21419 Eigenvalues --- 0.21840 0.22004 0.22141 0.22528 0.22588 Eigenvalues --- 0.22686 0.22913 0.23214 0.23490 0.23590 Eigenvalues --- 0.23825 0.23965 0.24118 0.24569 0.24614 Eigenvalues --- 0.24948 0.25020 0.25042 0.25336 0.25902 Eigenvalues --- 0.27798 0.28645 0.30515 0.33362 0.33386 Eigenvalues --- 0.33392 0.33407 0.33415 0.33437 0.33461 Eigenvalues --- 0.33499 0.33542 0.33546 0.33593 0.33631 Eigenvalues --- 0.33647 0.33727 0.33856 0.34209 0.34349 Eigenvalues --- 0.35785 0.36797 0.38254 0.38280 0.39583 Eigenvalues --- 0.40480 0.40665 0.40706 0.40847 0.41216 Eigenvalues --- 0.41459 0.41675 0.42081 0.42122 0.42440 Eigenvalues --- 0.42896 0.43900 0.44555 0.44706 0.44916 Eigenvalues --- 0.45164 0.45266 0.45606 0.45806 0.46276 Eigenvalues --- 0.46716 0.47151 0.47464 0.47467 0.48295 Eigenvalues --- 0.48720 0.49412 0.49872 0.50060 0.52678 Eigenvalues --- 0.53421 0.57690 0.58259 0.65895 0.74855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-9.71795878D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.69651 0.15418 0.30793 0.14386 -0.30249 Iteration 1 RMS(Cart)= 0.06187325 RMS(Int)= 0.00193360 Iteration 2 RMS(Cart)= 0.00312381 RMS(Int)= 0.00005012 Iteration 3 RMS(Cart)= 0.00000781 RMS(Int)= 0.00004997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004997 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64899 -0.00009 0.00013 0.00010 0.00024 2.64923 R2 2.64485 0.00005 -0.00049 0.00006 -0.00043 2.64442 R3 2.04602 0.00002 0.00012 -0.00004 0.00008 2.04610 R4 2.64694 0.00010 0.00018 0.00001 0.00019 2.64713 R5 2.77382 0.00003 -0.00018 0.00013 -0.00005 2.77376 R6 2.64604 -0.00001 0.00042 -0.00016 0.00025 2.64629 R7 2.05099 -0.00006 0.00001 -0.00011 -0.00010 2.05089 R8 2.64793 -0.00006 0.00022 -0.00041 -0.00019 2.64774 R9 2.66159 -0.00015 -0.00034 0.00033 -0.00001 2.66158 R10 2.65202 0.00003 -0.00023 0.00022 -0.00002 2.65200 R11 2.05104 0.00002 -0.00001 0.00013 0.00012 2.05116 R12 2.77501 -0.00010 0.00007 -0.00035 -0.00029 2.77473 R13 2.48905 -0.00004 -0.00022 0.00020 -0.00002 2.48904 R14 2.61674 0.00006 0.00017 -0.00008 0.00010 2.61684 R15 2.44478 -0.00006 0.00008 -0.00003 0.00005 2.44483 R16 2.61849 -0.00002 0.00035 0.00000 0.00042 2.61891 R17 2.48753 0.00009 -0.00078 0.00017 -0.00063 2.48690 R18 2.61136 0.00001 0.00008 0.00008 0.00015 2.61151 R19 2.67835 0.00001 0.00012 -0.00015 -0.00003 2.67831 R20 2.64912 -0.00001 -0.00009 0.00017 0.00007 2.64919 R21 2.61074 -0.00003 0.00016 -0.00014 0.00002 2.61076 R22 2.63811 0.00000 -0.00009 0.00009 0.00000 2.63812 R23 1.90285 -0.00001 0.00019 -0.00018 0.00001 1.90286 R24 2.61233 -0.00012 0.00093 -0.00035 0.00065 2.61298 R25 1.90297 -0.00002 0.00051 0.00000 0.00051 1.90348 R26 2.67791 0.00005 0.00002 -0.00001 -0.00001 2.67790 R27 2.63783 -0.00001 -0.00022 0.00014 -0.00007 2.63776 R28 2.61306 -0.00020 0.00088 -0.00002 0.00079 2.61385 R29 2.64869 -0.00001 -0.00024 0.00009 -0.00015 2.64855 R30 2.62639 0.00002 0.00006 -0.00005 0.00000 2.62640 R31 2.05013 0.00000 0.00007 -0.00008 0.00000 2.05013 R32 2.66531 0.00000 -0.00006 0.00009 0.00004 2.66535 R33 2.05179 0.00000 0.00004 -0.00005 -0.00001 2.05178 R34 2.63082 0.00002 0.00014 -0.00015 -0.00001 2.63082 R35 2.05189 0.00000 0.00004 -0.00004 0.00000 2.05189 R36 2.05179 0.00000 0.00003 -0.00003 0.00000 2.05179 R37 2.63121 0.00004 0.00017 -0.00009 0.00008 2.63130 R38 2.05188 0.00000 0.00001 -0.00002 -0.00001 2.05187 R39 2.66481 0.00002 -0.00016 0.00010 -0.00007 2.66473 R40 2.05188 0.00000 0.00005 -0.00006 0.00000 2.05187 R41 2.62678 -0.00003 0.00014 -0.00007 0.00006 2.62684 R42 2.05178 0.00000 0.00005 -0.00005 0.00000 2.05178 R43 2.05013 0.00000 0.00007 -0.00007 0.00000 2.05013 R44 2.73536 -0.00008 -0.00018 0.00043 0.00026 2.73562 R45 2.07461 0.00003 -0.00012 0.00004 -0.00008 2.07453 R46 2.69123 -0.00006 0.00029 -0.00041 -0.00012 2.69111 R47 2.66437 0.00003 0.00003 0.00004 0.00007 2.66444 R48 2.65217 0.00002 -0.00004 -0.00001 -0.00005 2.65212 R49 2.53199 0.00010 0.00023 -0.00019 0.00004 2.53203 R50 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-0.00002 -0.00046 -0.00014 -0.00060 -0.00065 D105 -0.00082 0.00001 -0.00043 -0.00009 -0.00052 -0.00133 D106 -3.13992 -0.00002 0.00001 -0.00053 -0.00052 -3.14044 D107 3.13985 0.00002 -0.00032 -0.00001 -0.00033 3.13952 D108 0.00074 -0.00001 0.00012 -0.00045 -0.00033 0.00041 D109 0.00936 0.00000 0.00252 -0.00554 -0.00300 0.00636 D110 -3.13060 0.00000 0.00152 -0.00439 -0.00286 -3.13346 D111 3.13591 0.00001 0.00244 -0.00240 0.00003 3.13593 D112 -0.00406 0.00001 0.00143 -0.00125 0.00017 -0.00389 D113 3.13930 0.00000 -0.00098 0.00157 0.00059 3.13989 D114 -0.00350 0.00000 -0.00149 0.00221 0.00072 -0.00278 D115 -0.00390 0.00000 0.00001 0.00043 0.00045 -0.00346 D116 3.13648 0.00000 -0.00050 0.00107 0.00058 3.13706 D117 -3.13933 0.00000 0.00096 -0.00131 -0.00035 -3.13968 D118 0.00188 0.00000 0.00092 -0.00113 -0.00022 0.00167 D119 0.00385 0.00000 -0.00003 -0.00018 -0.00021 0.00364 D120 -3.13812 0.00000 -0.00006 -0.00001 -0.00008 -3.13819 D121 0.00160 -0.00001 0.00000 -0.00049 -0.00049 0.00111 D122 -3.14046 -0.00001 -0.00041 0.00015 -0.00026 -3.14072 D123 -3.13882 0.00000 0.00049 -0.00111 -0.00062 -3.13944 D124 0.00230 0.00000 0.00008 -0.00047 -0.00039 0.00192 D125 -0.00451 0.00001 -0.00084 0.00143 0.00059 -0.00393 D126 3.13588 0.00000 -0.00135 0.00206 0.00072 3.13659 D127 0.00088 0.00001 0.00000 0.00030 0.00030 0.00118 D128 -3.14156 0.00000 -0.00029 0.00041 0.00013 -3.14143 D129 -3.14023 0.00000 0.00042 -0.00036 0.00006 -3.14017 D130 0.00051 0.00000 0.00014 -0.00025 -0.00011 0.00040 D131 -0.00100 0.00000 -0.00002 -0.00004 -0.00005 -0.00105 D132 3.13987 0.00000 0.00021 -0.00039 -0.00018 3.13969 D133 3.14145 0.00000 0.00027 -0.00016 0.00012 3.14157 D134 -0.00088 0.00000 0.00050 -0.00050 -0.00001 -0.00088 D135 -0.00141 0.00000 0.00003 -0.00001 0.00001 -0.00140 D136 3.14056 0.00000 0.00007 -0.00019 -0.00012 3.14044 D137 3.14091 0.00000 -0.00020 0.00033 0.00014 3.14105 D138 -0.00030 0.00000 -0.00016 0.00016 0.00000 -0.00030 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.438790 0.001800 NO RMS Displacement 0.062892 0.001200 NO Predicted change in Energy=-6.810473D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408895 0.562275 0.016166 2 6 0 -1.336980 -0.837322 -0.020010 3 6 0 -0.083919 -1.458582 -0.098179 4 6 0 1.092432 -0.698969 -0.111839 5 6 0 1.007787 0.699499 -0.095406 6 6 0 -0.242605 1.333853 -0.035488 7 6 0 -2.586207 -1.607161 0.015414 8 7 0 2.316368 -1.392779 -0.177623 9 6 0 -0.362586 2.797265 -0.034462 10 7 0 -3.781811 -1.081947 0.187298 11 6 0 -4.662050 -2.146741 0.153009 12 6 0 -3.959777 -3.360909 -0.050351 13 7 0 -2.633211 -2.983426 -0.130460 14 7 0 0.666077 3.635170 -0.434959 15 6 0 0.204827 4.933669 -0.320567 16 6 0 -1.114525 4.798454 0.178582 17 7 0 -1.433542 3.462601 0.342716 18 6 0 -6.057567 -2.164170 0.285406 19 6 0 -6.704773 -3.391685 0.208205 20 6 0 -5.988729 -4.589496 0.003567 21 6 0 -4.602952 -4.597427 -0.129431 22 6 0 0.783410 6.175193 -0.589333 23 6 0 -0.001528 7.297437 -0.337778 24 6 0 -1.314100 7.182946 0.164690 25 6 0 -1.884076 5.942863 0.428506 26 6 0 3.366787 -0.957808 0.439799 27 6 0 4.652378 -1.615914 0.340918 28 6 0 4.823353 -2.783015 -0.456972 29 6 0 6.087005 -3.389534 -0.527475 30 6 0 7.157904 -2.855115 0.176214 31 6 0 7.004364 -1.706543 0.969278 32 6 0 5.760593 -1.101557 1.044687 33 8 0 3.809574 -3.324429 -1.145760 34 1 0 -2.374829 1.048700 0.068181 35 1 0 0.021461 -2.538549 -0.118326 36 1 0 1.923580 1.281103 -0.130177 37 1 0 -1.853688 -3.594428 -0.312031 38 1 0 1.528857 3.349126 -0.869005 39 1 0 -6.602078 -1.239075 0.442496 40 1 0 -7.785180 -3.434639 0.306907 41 1 0 -6.531052 -5.528584 -0.051154 42 1 0 -4.055942 -5.522172 -0.285960 43 1 0 1.794147 6.268096 -0.975011 44 1 0 0.407738 8.284164 -0.532307 45 1 0 -1.888578 8.085985 0.347326 46 1 0 -2.893634 5.847655 0.814112 47 1 0 3.318987 -0.067325 1.080037 48 1 0 6.196272 -4.277049 -1.141366 49 1 0 8.129147 -3.337117 0.110306 50 1 0 7.848539 -1.299782 1.515663 51 1 0 5.620813 -0.211893 1.654226 52 1 0 3.004270 -2.765133 -0.969517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943783 0.0813246 0.0443323 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4778455677 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257265 A.U. after 12 cycles Convg = 0.7346D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040094 0.000048867 0.000098132 2 6 -0.000004351 0.000008883 -0.000038449 3 6 -0.000009516 -0.000023632 0.000061607 4 6 0.000087635 -0.000020876 0.000131225 5 6 -0.000081032 -0.000007829 -0.000177690 6 6 0.000119360 0.000030708 -0.000027211 7 6 -0.000080985 -0.000070227 -0.000053779 8 7 -0.000036195 0.000024676 0.000072876 9 6 -0.000062508 -0.000068466 0.000045554 10 7 0.000054686 0.000062537 0.000009279 11 6 -0.000043012 -0.000039176 -0.000027735 12 6 0.000007923 0.000014042 0.000005566 13 7 0.000018087 0.000010871 0.000005659 14 7 0.000050301 0.000171743 0.000012784 15 6 0.000005920 -0.000120752 -0.000045950 16 6 -0.000054183 0.000070006 0.000000172 17 7 -0.000016803 0.000002974 0.000005493 18 6 0.000033917 -0.000002366 -0.000009972 19 6 0.000008801 0.000003710 0.000026474 20 6 -0.000029116 -0.000003147 -0.000016976 21 6 0.000039781 -0.000000946 -0.000006125 22 6 0.000003933 0.000009940 0.000043549 23 6 -0.000017945 -0.000027578 -0.000015148 24 6 0.000058574 -0.000014099 -0.000002893 25 6 0.000007394 0.000009611 0.000027723 26 6 0.000148132 -0.000153583 -0.000210582 27 6 -0.000114383 0.000101550 -0.000016144 28 6 0.000059352 -0.000045724 0.000015855 29 6 0.000064060 0.000016064 -0.000005468 30 6 -0.000033220 -0.000005860 0.000002744 31 6 -0.000014698 -0.000006161 -0.000023692 32 6 0.000031358 0.000042759 0.000053238 33 8 0.000067756 0.000026624 0.000013066 34 1 0.000000219 -0.000011972 -0.000016174 35 1 0.000018484 0.000006553 0.000004827 36 1 -0.000013562 -0.000049421 -0.000079239 37 1 0.000013940 0.000026764 0.000030861 38 1 0.000038133 -0.000046830 0.000075380 39 1 -0.000001353 0.000001670 -0.000004669 40 1 -0.000002102 0.000001048 -0.000001429 41 1 0.000000121 -0.000000378 -0.000000174 42 1 -0.000006724 -0.000000108 0.000005169 43 1 0.000007616 0.000008700 -0.000011642 44 1 0.000001002 0.000001061 0.000000981 45 1 -0.000003281 0.000007530 -0.000002283 46 1 -0.000004139 -0.000008015 0.000002875 47 1 0.000011009 0.000096577 0.000056651 48 1 -0.000016017 -0.000003085 0.000000956 49 1 0.000004590 0.000005895 0.000001144 50 1 0.000003013 -0.000010850 -0.000005032 51 1 -0.000015112 0.000011640 -0.000011815 52 1 -0.000264764 -0.000081920 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264764 RMS 0.000054410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000376243 RMS 0.000052782 Search for a local minimum. Step number 22 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -4.77D-05 DEPred=-6.81D-05 R= 7.00D-01 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4142D-01 6.9606D-01 Trust test= 7.00D-01 RLast= 2.32D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00092 0.00176 0.00721 0.01062 0.01194 Eigenvalues --- 0.01541 0.01751 0.01761 0.01780 0.01812 Eigenvalues --- 0.01844 0.01871 0.01913 0.01921 0.01934 Eigenvalues --- 0.01950 0.01966 0.01983 0.01999 0.02014 Eigenvalues --- 0.02024 0.02027 0.02031 0.02034 0.02037 Eigenvalues --- 0.02056 0.02065 0.02071 0.02073 0.02077 Eigenvalues --- 0.02086 0.02105 0.02110 0.02112 0.02119 Eigenvalues --- 0.02127 0.02153 0.02155 0.02157 0.02164 Eigenvalues --- 0.02176 0.02216 0.02218 0.02280 0.02293 Eigenvalues --- 0.02635 0.02874 0.03376 0.06617 0.12856 Eigenvalues --- 0.13562 0.15095 0.15478 0.15898 0.15981 Eigenvalues --- 0.15989 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16021 Eigenvalues --- 0.16025 0.16059 0.16769 0.20565 0.21552 Eigenvalues --- 0.21812 0.22009 0.22114 0.22285 0.22567 Eigenvalues --- 0.22607 0.22775 0.23121 0.23520 0.23585 Eigenvalues --- 0.23822 0.24010 0.24156 0.24573 0.24625 Eigenvalues --- 0.24939 0.25013 0.25059 0.25223 0.25510 Eigenvalues --- 0.26330 0.28635 0.30610 0.33381 0.33389 Eigenvalues --- 0.33391 0.33407 0.33415 0.33437 0.33463 Eigenvalues --- 0.33494 0.33536 0.33549 0.33594 0.33631 Eigenvalues --- 0.33648 0.33816 0.33967 0.34247 0.34336 Eigenvalues --- 0.35778 0.36643 0.38254 0.38302 0.39768 Eigenvalues --- 0.40430 0.40659 0.40697 0.40843 0.41185 Eigenvalues --- 0.41452 0.41927 0.42093 0.42125 0.42494 Eigenvalues --- 0.42898 0.43930 0.44688 0.44709 0.44890 Eigenvalues --- 0.45170 0.45357 0.45555 0.45770 0.46244 Eigenvalues --- 0.46667 0.47202 0.47461 0.47467 0.48284 Eigenvalues --- 0.48691 0.49457 0.49807 0.50036 0.52594 Eigenvalues --- 0.53274 0.57690 0.58283 0.67004 0.74792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.44287123D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.17281 0.34954 0.08137 0.24988 0.14641 Iteration 1 RMS(Cart)= 0.02801119 RMS(Int)= 0.00025249 Iteration 2 RMS(Cart)= 0.00049757 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002875 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64923 -0.00002 -0.00024 0.00049 0.00025 2.64948 R2 2.64442 0.00004 0.00010 0.00003 0.00014 2.64456 R3 2.04610 0.00001 0.00004 -0.00022 -0.00018 2.04592 R4 2.64713 0.00004 0.00011 -0.00053 -0.00042 2.64670 R5 2.77376 -0.00003 -0.00009 0.00024 0.00015 2.77391 R6 2.64629 0.00002 0.00012 -0.00048 -0.00037 2.64592 R7 2.05089 0.00001 0.00002 0.00024 0.00026 2.05115 R8 2.64774 0.00009 0.00045 -0.00047 -0.00002 2.64772 R9 2.66158 -0.00012 -0.00036 0.00008 -0.00028 2.66129 R10 2.65200 -0.00018 -0.00024 0.00007 -0.00017 2.65183 R11 2.05116 0.00003 -0.00014 0.00038 0.00024 2.05140 R12 2.77473 -0.00014 0.00019 -0.00032 -0.00013 2.77460 R13 2.48904 -0.00005 -0.00018 0.00026 0.00009 2.48913 R14 2.61684 0.00001 0.00009 -0.00033 -0.00025 2.61659 R15 2.44483 -0.00001 0.00000 -0.00002 -0.00002 2.44482 R16 2.61891 -0.00004 -0.00017 -0.00031 -0.00052 2.61839 R17 2.48690 0.00000 0.00008 0.00020 0.00029 2.48719 R18 2.61151 0.00000 -0.00008 -0.00012 -0.00020 2.61130 R19 2.67831 0.00002 0.00014 -0.00016 -0.00002 2.67829 R20 2.64919 -0.00003 -0.00014 0.00002 -0.00012 2.64907 R21 2.61076 -0.00002 0.00011 0.00005 0.00015 2.61091 R22 2.63812 -0.00001 -0.00007 0.00008 0.00001 2.63813 R23 1.90286 0.00003 0.00014 -0.00021 -0.00007 1.90279 R24 2.61298 -0.00002 0.00013 -0.00055 -0.00046 2.61252 R25 1.90348 0.00008 -0.00006 -0.00027 -0.00034 1.90314 R26 2.67790 0.00007 0.00005 0.00003 0.00009 2.67798 R27 2.63776 -0.00002 -0.00012 0.00024 0.00011 2.63787 R28 2.61385 0.00004 -0.00020 -0.00027 -0.00042 2.61343 R29 2.64855 -0.00003 -0.00002 0.00004 0.00002 2.64857 R30 2.62640 0.00001 0.00004 -0.00007 -0.00003 2.62637 R31 2.05013 0.00000 0.00007 -0.00011 -0.00004 2.05009 R32 2.66535 -0.00002 -0.00006 -0.00001 -0.00007 2.66528 R33 2.05178 0.00000 0.00004 -0.00004 0.00000 2.05178 R34 2.63082 0.00002 0.00013 -0.00017 -0.00003 2.63078 R35 2.05189 0.00000 0.00003 -0.00007 -0.00004 2.05185 R36 2.05179 0.00000 0.00002 -0.00007 -0.00005 2.05174 R37 2.63130 -0.00001 0.00005 -0.00013 -0.00008 2.63122 R38 2.05187 0.00000 0.00002 -0.00006 -0.00005 2.05182 R39 2.66473 -0.00002 -0.00001 -0.00003 -0.00004 2.66470 R40 2.05187 0.00000 0.00004 -0.00006 -0.00002 2.05185 R41 2.62684 0.00004 0.00001 -0.00011 -0.00009 2.62675 R42 2.05178 0.00001 0.00004 -0.00006 -0.00001 2.05176 R43 2.05013 0.00000 0.00006 -0.00011 -0.00005 2.05007 R44 2.73562 -0.00019 -0.00037 -0.00024 -0.00061 2.73501 R45 2.07453 0.00001 -0.00001 0.00017 0.00016 2.07469 R46 2.69111 0.00006 0.00034 -0.00011 0.00023 2.69134 R47 2.66444 0.00000 -0.00002 -0.00012 -0.00015 2.66429 R48 2.65212 0.00003 0.00002 0.00006 0.00007 2.65219 R49 2.53203 0.00019 0.00015 0.00025 0.00040 2.53243 R50 2.62366 -0.00001 0.00008 -0.00015 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-0.00133 0.00000 0.00025 0.00008 0.00033 -0.00100 D106 -3.14044 0.00001 0.00024 -0.00016 0.00009 -3.14035 D107 3.13952 0.00000 0.00030 0.00019 0.00048 3.14000 D108 0.00041 0.00001 0.00029 -0.00005 0.00024 0.00065 D109 0.00636 0.00011 0.00475 0.00049 0.00526 0.01162 D110 -3.13346 0.00010 0.00380 0.00181 0.00563 -3.12784 D111 3.13593 -0.00004 0.00202 -0.00335 -0.00135 3.13458 D112 -0.00389 -0.00005 0.00106 -0.00203 -0.00098 -0.00487 D113 3.13989 -0.00001 -0.00113 0.00091 -0.00022 3.13967 D114 -0.00278 -0.00001 -0.00183 0.00192 0.00010 -0.00268 D115 -0.00346 0.00000 -0.00018 -0.00041 -0.00059 -0.00405 D116 3.13706 -0.00001 -0.00088 0.00061 -0.00027 3.13679 D117 -3.13968 0.00002 0.00107 -0.00088 0.00019 -3.13949 D118 0.00167 0.00001 0.00097 -0.00127 -0.00030 0.00137 D119 0.00364 0.00001 0.00014 0.00042 0.00055 0.00419 D120 -3.13819 0.00000 0.00004 0.00002 0.00006 -3.13813 D121 0.00111 0.00000 0.00017 0.00031 0.00047 0.00158 D122 -3.14072 0.00000 -0.00026 0.00081 0.00055 -3.14017 D123 -3.13944 0.00000 0.00084 -0.00068 0.00016 -3.13928 D124 0.00192 0.00000 0.00041 -0.00018 0.00024 0.00215 D125 -0.00393 0.00000 -0.00069 -0.00010 -0.00078 -0.00471 D126 3.13659 0.00000 -0.00138 0.00091 -0.00047 3.13613 D127 0.00118 0.00000 -0.00010 -0.00021 -0.00031 0.00086 D128 -3.14143 0.00000 -0.00028 0.00053 0.00025 -3.14118 D129 -3.14017 0.00000 0.00034 -0.00073 -0.00038 -3.14056 D130 0.00040 0.00000 0.00017 0.00001 0.00018 0.00058 D131 -0.00105 0.00001 0.00005 0.00021 0.00026 -0.00079 D132 3.13969 0.00000 0.00036 -0.00020 0.00015 3.13984 D133 3.14157 0.00000 0.00022 -0.00053 -0.00031 3.14126 D134 -0.00088 0.00000 0.00054 -0.00095 -0.00041 -0.00130 D135 -0.00140 -0.00001 -0.00007 -0.00031 -0.00038 -0.00178 D136 3.14044 0.00000 0.00004 0.00008 0.00012 3.14056 D137 3.14105 -0.00001 -0.00038 0.00010 -0.00028 3.14077 D138 -0.00030 0.00000 -0.00028 0.00050 0.00022 -0.00008 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.127396 0.001800 NO RMS Displacement 0.028070 0.001200 NO Predicted change in Energy=-3.345041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408441 0.557854 0.010597 2 6 0 -1.333435 -0.841617 -0.029208 3 6 0 -0.079792 -1.460426 -0.113272 4 6 0 1.094229 -0.697559 -0.125964 5 6 0 1.006979 0.700690 -0.105983 6 6 0 -0.244316 1.332722 -0.042610 7 6 0 -2.580932 -1.614199 0.010438 8 7 0 2.321366 -1.384771 -0.197893 9 6 0 -0.368958 2.795673 -0.040126 10 7 0 -3.777811 -1.091175 0.180475 11 6 0 -4.655387 -2.158231 0.153229 12 6 0 -3.949927 -3.371934 -0.041609 13 7 0 -2.624412 -2.991416 -0.126004 14 7 0 0.665835 3.639252 -0.410868 15 6 0 0.197748 4.935498 -0.301731 16 6 0 -1.134137 4.793299 0.160993 17 7 0 -1.452385 3.455751 0.310257 18 6 0 -6.050663 -2.178100 0.287152 19 6 0 -6.694852 -3.407734 0.219337 20 6 0 -5.975819 -4.605105 0.023018 21 6 0 -4.590117 -4.610603 -0.110690 22 6 0 0.779124 6.180422 -0.548113 23 6 0 -0.016256 7.298640 -0.312150 24 6 0 -1.341828 7.177081 0.153098 25 6 0 -1.914511 5.933794 0.394786 26 6 0 3.360877 -0.960843 0.445120 27 6 0 4.650219 -1.611167 0.348331 28 6 0 4.838964 -2.753781 -0.480611 29 6 0 6.106400 -3.352846 -0.547554 30 6 0 7.162988 -2.835460 0.189631 31 6 0 6.991378 -1.711343 1.013486 32 6 0 5.744001 -1.113637 1.085811 33 8 0 3.839848 -3.279508 -1.202590 34 1 0 -2.375373 1.041654 0.066431 35 1 0 0.027184 -2.540265 -0.138565 36 1 0 1.922694 1.282461 -0.143885 37 1 0 -1.842732 -3.602111 -0.298926 38 1 0 1.546722 3.359363 -0.810801 39 1 0 -6.597459 -1.253334 0.437957 40 1 0 -7.775070 -3.452539 0.319260 41 1 0 -6.515655 -5.545993 -0.024430 42 1 0 -4.040953 -5.535087 -0.260927 43 1 0 1.799737 6.278920 -0.905272 44 1 0 0.394912 8.287690 -0.490108 45 1 0 -1.924368 8.077166 0.324388 46 1 0 -2.934040 5.833243 0.751650 47 1 0 3.297320 -0.090338 1.111092 48 1 0 6.229999 -4.221265 -1.185591 49 1 0 8.137329 -3.311368 0.125665 50 1 0 7.824566 -1.317731 1.585715 51 1 0 5.590214 -0.242810 1.718713 52 1 0 3.026812 -2.731610 -1.025851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944087 0.0812983 0.0443586 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6188305274 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38256116 A.U. after 11 cycles Convg = 0.5623D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003721 -0.000035700 0.000198367 2 6 -0.000264183 0.000053971 -0.000193967 3 6 0.000041550 0.000047301 0.000114931 4 6 0.000157194 -0.000337723 -0.000087879 5 6 0.000004224 0.000102213 -0.000095990 6 6 -0.000092937 -0.000006077 -0.000009886 7 6 -0.000101843 0.000126111 -0.000132298 8 7 0.000019874 0.000082859 0.000054121 9 6 -0.000133513 -0.000075209 0.000083924 10 7 0.000123526 -0.000157374 -0.000120340 11 6 0.000082290 0.000140814 -0.000038214 12 6 -0.000015682 -0.000043262 0.000038325 13 7 -0.000098144 -0.000008181 0.000080473 14 7 0.000171249 0.000277596 -0.000045513 15 6 -0.000022826 -0.000093776 -0.000095311 16 6 -0.000081327 -0.000050687 0.000051330 17 7 -0.000014643 0.000141494 -0.000021036 18 6 -0.000009990 -0.000042507 0.000027144 19 6 0.000014567 0.000010350 0.000004414 20 6 -0.000048633 0.000024633 0.000030451 21 6 0.000085584 -0.000069739 -0.000023550 22 6 0.000019527 0.000035426 0.000080120 23 6 0.000001812 -0.000038903 -0.000016372 24 6 0.000012172 0.000009875 -0.000018244 25 6 0.000008416 0.000006443 0.000017478 26 6 -0.000288060 0.000092815 0.000233734 27 6 -0.000029709 -0.000093714 0.000018113 28 6 -0.000006020 -0.000017170 -0.000133743 29 6 0.000001764 -0.000023046 0.000047268 30 6 -0.000007532 0.000011239 -0.000090525 31 6 0.000053289 0.000019012 0.000066763 32 6 0.000094258 -0.000068803 0.000063260 33 8 -0.000126164 -0.000043100 -0.000029332 34 1 -0.000042678 -0.000031889 -0.000063781 35 1 0.000120403 0.000007550 -0.000118109 36 1 -0.000032478 0.000016730 0.000030513 37 1 -0.000015926 -0.000004549 0.000064424 38 1 0.000054375 -0.000160509 0.000086779 39 1 0.000014070 0.000007044 -0.000026536 40 1 -0.000002945 -0.000007069 0.000023101 41 1 -0.000018621 0.000003647 0.000010770 42 1 -0.000005240 0.000006458 0.000027370 43 1 0.000018758 -0.000011973 0.000003702 44 1 -0.000007398 0.000004631 -0.000012532 45 1 0.000000039 0.000003100 -0.000012395 46 1 -0.000016258 0.000009846 0.000006069 47 1 0.000086568 -0.000116623 -0.000056797 48 1 -0.000021544 0.000011026 0.000001237 49 1 0.000014357 0.000008693 0.000024150 50 1 0.000019045 -0.000000278 0.000001303 51 1 -0.000032957 0.000004319 -0.000009035 52 1 0.000314618 0.000272667 -0.000038246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337723 RMS 0.000088933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000686815 RMS 0.000085474 Search for a local minimum. Step number 23 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 DE= 1.15D-05 DEPred=-3.35D-06 R=-3.44D+00 Trust test=-3.44D+00 RLast= 8.30D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00127 0.00680 0.00798 0.00985 0.01118 Eigenvalues --- 0.01698 0.01757 0.01763 0.01791 0.01815 Eigenvalues --- 0.01848 0.01872 0.01913 0.01919 0.01931 Eigenvalues --- 0.01949 0.01956 0.01983 0.02013 0.02015 Eigenvalues --- 0.02024 0.02027 0.02034 0.02037 0.02039 Eigenvalues --- 0.02055 0.02065 0.02072 0.02073 0.02086 Eigenvalues --- 0.02099 0.02105 0.02110 0.02113 0.02121 Eigenvalues --- 0.02130 0.02155 0.02156 0.02160 0.02173 Eigenvalues --- 0.02182 0.02216 0.02218 0.02293 0.02300 Eigenvalues --- 0.02561 0.02949 0.03492 0.07388 0.12724 Eigenvalues --- 0.13837 0.15313 0.15590 0.15920 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16024 Eigenvalues --- 0.16052 0.16070 0.18427 0.20383 0.21625 Eigenvalues --- 0.21959 0.22007 0.22240 0.22514 0.22579 Eigenvalues --- 0.22657 0.22791 0.23359 0.23558 0.23772 Eigenvalues --- 0.23834 0.24005 0.24461 0.24574 0.24722 Eigenvalues --- 0.25006 0.25038 0.25109 0.25560 0.26484 Eigenvalues --- 0.26746 0.28894 0.30923 0.33382 0.33390 Eigenvalues --- 0.33391 0.33408 0.33415 0.33437 0.33463 Eigenvalues --- 0.33504 0.33538 0.33550 0.33594 0.33631 Eigenvalues --- 0.33648 0.33814 0.34072 0.34330 0.34845 Eigenvalues --- 0.35789 0.36663 0.38259 0.38292 0.39783 Eigenvalues --- 0.40361 0.40657 0.40700 0.40868 0.41131 Eigenvalues --- 0.41463 0.41918 0.42094 0.42135 0.42849 Eigenvalues --- 0.42892 0.43746 0.44643 0.44706 0.44902 Eigenvalues --- 0.45224 0.45501 0.45626 0.45901 0.46285 Eigenvalues --- 0.46681 0.47386 0.47467 0.47496 0.48289 Eigenvalues --- 0.48688 0.49464 0.49818 0.50062 0.52946 Eigenvalues --- 0.54576 0.57737 0.58347 0.67745 0.74743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.11012230D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.21140 0.54152 0.04369 0.11097 0.09242 Iteration 1 RMS(Cart)= 0.01713718 RMS(Int)= 0.00010119 Iteration 2 RMS(Cart)= 0.00022700 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64948 -0.00015 -0.00024 -0.00008 -0.00032 2.64917 R2 2.64456 -0.00001 -0.00009 0.00004 -0.00005 2.64451 R3 2.04592 0.00007 0.00015 0.00004 0.00019 2.04611 R4 2.64670 0.00029 0.00027 0.00019 0.00046 2.64717 R5 2.77391 -0.00002 -0.00012 -0.00001 -0.00013 2.77378 R6 2.64592 0.00008 0.00034 0.00000 0.00034 2.64626 R7 2.05115 -0.00011 -0.00015 -0.00011 -0.00026 2.05089 R8 2.64772 -0.00001 0.00014 -0.00005 0.00009 2.64780 R9 2.66129 0.00015 0.00006 0.00000 0.00006 2.66136 R10 2.65183 0.00004 0.00002 0.00000 0.00002 2.65185 R11 2.05140 -0.00004 -0.00018 -0.00003 -0.00021 2.05119 R12 2.77460 -0.00011 0.00016 -0.00014 0.00002 2.77461 R13 2.48913 -0.00010 -0.00015 -0.00004 -0.00018 2.48894 R14 2.61659 0.00014 0.00020 0.00008 0.00028 2.61687 R15 2.44482 0.00006 0.00002 0.00003 0.00005 2.44486 R16 2.61839 0.00006 0.00036 0.00003 0.00038 2.61877 R17 2.48719 0.00004 -0.00026 0.00009 -0.00017 2.48702 R18 2.61130 0.00007 0.00014 0.00006 0.00020 2.61151 R19 2.67829 0.00004 0.00007 0.00002 0.00009 2.67838 R20 2.64907 0.00001 0.00001 0.00000 0.00001 2.64908 R21 2.61091 -0.00011 -0.00010 -0.00008 -0.00018 2.61073 R22 2.63813 0.00000 -0.00003 -0.00001 -0.00004 2.63809 R23 1.90279 0.00003 0.00009 0.00001 0.00010 1.90289 R24 2.61252 0.00002 0.00035 -0.00011 0.00023 2.61275 R25 1.90314 0.00014 0.00026 0.00006 0.00032 1.90345 R26 2.67798 0.00008 -0.00002 0.00010 0.00008 2.67806 R27 2.63787 -0.00005 -0.00012 -0.00005 -0.00017 2.63770 R28 2.61343 0.00001 0.00030 0.00004 0.00037 2.61380 R29 2.64857 0.00000 -0.00007 0.00000 -0.00007 2.64850 R30 2.62637 0.00005 0.00008 0.00004 0.00011 2.62648 R31 2.05009 0.00002 0.00005 0.00000 0.00006 2.05014 R32 2.66528 0.00000 -0.00002 -0.00001 -0.00002 2.66526 R33 2.05178 0.00000 0.00002 -0.00001 0.00001 2.05179 R34 2.63078 0.00003 0.00008 0.00003 0.00011 2.63089 R35 2.05185 0.00002 0.00005 0.00000 0.00005 2.05190 R36 2.05174 0.00002 0.00005 0.00001 0.00006 2.05180 R37 2.63122 0.00003 0.00010 0.00002 0.00012 2.63133 R38 2.05182 0.00002 0.00005 0.00001 0.00006 2.05188 R39 2.66470 0.00002 -0.00003 0.00001 -0.00002 2.66468 R40 2.05185 0.00001 0.00004 -0.00001 0.00003 2.05188 R41 2.62675 0.00004 0.00011 0.00006 0.00018 2.62692 R42 2.05176 0.00001 0.00003 0.00000 0.00003 2.05179 R43 2.05007 0.00002 0.00006 0.00001 0.00006 2.05013 R44 2.73501 0.00019 0.00031 -0.00001 0.00030 2.73531 R45 2.07469 -0.00003 -0.00011 0.00001 -0.00010 2.07459 R46 2.69134 -0.00028 -0.00005 -0.00007 -0.00012 2.69122 R47 2.66429 0.00006 0.00012 0.00006 0.00018 2.66447 R48 2.65219 -0.00002 0.00000 0.00005 0.00005 2.65224 R49 2.53243 -0.00029 -0.00033 -0.00001 -0.00034 2.53209 R50 2.62360 0.00003 0.00000 -0.00001 -0.00001 2.62359 R51 2.04974 -0.00001 0.00001 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0.00006 -0.00017 -0.00117 D106 -3.14035 0.00000 -0.00003 0.00030 0.00026 -3.14009 D107 3.14000 0.00000 -0.00029 -0.00012 -0.00041 3.13959 D108 0.00065 0.00000 -0.00010 0.00012 0.00002 0.00067 D109 0.01162 -0.00016 -0.00267 0.00012 -0.00254 0.00908 D110 -3.12784 -0.00019 -0.00323 0.00003 -0.00319 -3.13103 D111 3.13458 0.00007 0.00194 -0.00014 0.00180 3.13638 D112 -0.00487 0.00005 0.00137 -0.00022 0.00114 -0.00373 D113 3.13967 -0.00004 -0.00042 -0.00005 -0.00047 3.13920 D114 -0.00268 -0.00008 -0.00084 -0.00025 -0.00109 -0.00378 D115 -0.00405 -0.00001 0.00014 0.00004 0.00018 -0.00386 D116 3.13679 -0.00006 -0.00028 -0.00016 -0.00044 3.13634 D117 -3.13949 0.00003 0.00024 0.00022 0.00046 -3.13903 D118 0.00137 0.00002 0.00053 0.00016 0.00069 0.00206 D119 0.00419 0.00000 -0.00031 0.00014 -0.00018 0.00402 D120 -3.13813 0.00000 -0.00003 0.00008 0.00005 -3.13808 D121 0.00158 0.00001 -0.00004 -0.00021 -0.00025 0.00134 D122 -3.14017 -0.00002 -0.00033 -0.00018 -0.00051 -3.14068 D123 -3.13928 0.00005 0.00037 -0.00001 0.00036 -3.13892 D124 0.00215 0.00003 0.00008 0.00002 0.00010 0.00225 D125 -0.00471 -0.00007 -0.00023 0.00018 -0.00005 -0.00477 D126 3.13613 -0.00012 -0.00066 -0.00002 -0.00068 3.13545 D127 0.00086 0.00001 0.00010 0.00021 0.00031 0.00117 D128 -3.14118 -0.00001 -0.00035 0.00002 -0.00033 -3.14152 D129 -3.14056 0.00003 0.00040 0.00017 0.00057 -3.13998 D130 0.00058 0.00001 -0.00005 -0.00001 -0.00007 0.00051 D131 -0.00079 -0.00002 -0.00027 -0.00003 -0.00030 -0.00109 D132 3.13984 -0.00001 -0.00009 -0.00005 -0.00013 3.13971 D133 3.14126 0.00001 0.00019 0.00016 0.00035 -3.14158 D134 -0.00130 0.00002 0.00037 0.00014 0.00052 -0.00078 D135 -0.00178 0.00001 0.00037 -0.00014 0.00023 -0.00155 D136 3.14056 0.00001 0.00008 -0.00008 0.00000 3.14055 D137 3.14077 0.00000 0.00019 -0.00013 0.00006 3.14083 D138 -0.00008 0.00000 -0.00010 -0.00007 -0.00017 -0.00024 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.085069 0.001800 NO RMS Displacement 0.017171 0.001200 NO Predicted change in Energy=-1.155814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408859 0.560459 0.016733 2 6 0 -1.335696 -0.839013 -0.020487 3 6 0 -0.082223 -1.459240 -0.100655 4 6 0 1.093264 -0.698336 -0.115155 5 6 0 1.007323 0.700077 -0.097918 6 6 0 -0.243422 1.333349 -0.035831 7 6 0 -2.584378 -1.609706 0.015839 8 7 0 2.318162 -1.389998 -0.183118 9 6 0 -0.365146 2.796556 -0.034886 10 7 0 -3.780660 -1.084619 0.182939 11 6 0 -4.660087 -2.150168 0.151349 12 6 0 -3.956433 -3.364809 -0.044526 13 7 0 -2.629993 -2.986708 -0.123532 14 7 0 0.669317 3.636438 -0.415550 15 6 0 0.204556 4.934141 -0.307985 16 6 0 -1.123335 4.796604 0.167578 17 7 0 -1.443478 3.460143 0.324152 18 6 0 -6.055842 -2.167930 0.280534 19 6 0 -6.702031 -3.396295 0.207714 20 6 0 -5.984691 -4.594525 0.010527 21 6 0 -4.598557 -4.602131 -0.119145 22 6 0 0.786296 6.176693 -0.564752 23 6 0 -0.004561 7.297628 -0.326132 24 6 0 -1.325692 7.180858 0.152745 25 6 0 -1.898727 5.939714 0.404921 26 6 0 3.365813 -0.957988 0.441079 27 6 0 4.652288 -1.613983 0.342045 28 6 0 4.827825 -2.773429 -0.466051 29 6 0 6.092621 -3.377659 -0.536934 30 6 0 7.159855 -2.848676 0.176286 31 6 0 7.001626 -1.707875 0.979625 32 6 0 5.756853 -1.105132 1.055519 33 8 0 3.817642 -3.310072 -1.163858 34 1 0 -2.375179 1.046043 0.069550 35 1 0 0.024268 -2.539064 -0.122609 36 1 0 1.922858 1.281875 -0.136486 37 1 0 -1.849337 -3.598420 -0.297791 38 1 0 1.543235 3.352434 -0.828092 39 1 0 -6.601398 -1.242487 0.431881 40 1 0 -7.782649 -3.439468 0.304048 41 1 0 -6.526166 -5.534287 -0.041013 42 1 0 -4.050646 -5.527289 -0.270023 43 1 0 1.803726 6.271526 -0.931939 44 1 0 0.406939 8.285089 -0.512063 45 1 0 -1.904570 8.082919 0.326138 46 1 0 -2.914981 5.842778 0.772081 47 1 0 3.313920 -0.073275 1.089004 48 1 0 6.205466 -4.259263 -1.158661 49 1 0 8.131970 -3.328875 0.109961 50 1 0 7.843056 -1.305369 1.533351 51 1 0 5.613313 -0.221393 1.672797 52 1 0 3.009775 -2.754769 -0.985744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944122 0.0813140 0.0443368 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5722130382 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257316 A.U. after 11 cycles Convg = 0.3898D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019049 0.000000404 0.000057826 2 6 -0.000014870 0.000008504 -0.000030829 3 6 -0.000002659 -0.000021516 0.000023231 4 6 0.000033064 -0.000016725 0.000029897 5 6 -0.000034404 0.000004056 -0.000071146 6 6 0.000031691 -0.000021305 -0.000059499 7 6 0.000000151 0.000011034 -0.000015729 8 7 -0.000030243 0.000012841 0.000043135 9 6 0.000023979 0.000056118 0.000056406 10 7 -0.000001783 -0.000015290 0.000011600 11 6 -0.000001336 0.000005272 -0.000017541 12 6 -0.000008049 0.000013516 -0.000004489 13 7 0.000013118 -0.000024015 0.000002556 14 7 0.000052003 0.000051162 0.000010643 15 6 0.000000990 0.000010002 -0.000015469 16 6 -0.000050342 -0.000010471 0.000064850 17 7 -0.000010822 -0.000029271 -0.000053180 18 6 -0.000013209 -0.000000039 0.000013735 19 6 0.000001861 0.000002818 -0.000017123 20 6 0.000002578 -0.000001536 0.000009018 21 6 0.000010748 -0.000003008 0.000002359 22 6 0.000012151 0.000009724 0.000002977 23 6 0.000016308 0.000016203 -0.000010973 24 6 0.000003574 -0.000007745 0.000019755 25 6 0.000003737 -0.000010325 -0.000014450 26 6 0.000001316 -0.000041587 -0.000063238 27 6 -0.000033193 0.000016356 0.000010371 28 6 0.000022515 0.000007954 -0.000009387 29 6 -0.000005822 -0.000013139 0.000010603 30 6 -0.000004006 0.000009369 -0.000014633 31 6 0.000009705 -0.000001726 0.000008974 32 6 0.000008174 -0.000001672 0.000008575 33 8 -0.000019349 0.000003564 0.000003168 34 1 0.000006527 0.000002824 -0.000008333 35 1 0.000012876 0.000007375 -0.000001845 36 1 0.000017505 0.000043902 0.000001374 37 1 -0.000006563 0.000016733 0.000008095 38 1 -0.000034516 -0.000104836 0.000006717 39 1 0.000003457 0.000001490 -0.000001806 40 1 0.000001315 -0.000000244 0.000004393 41 1 -0.000003937 0.000001184 -0.000006286 42 1 0.000000252 0.000002075 -0.000003226 43 1 -0.000001728 -0.000001011 0.000006644 44 1 -0.000009402 -0.000001985 0.000000336 45 1 0.000002446 0.000001487 0.000000286 46 1 0.000004123 0.000001105 -0.000001572 47 1 0.000011174 0.000017874 0.000013411 48 1 -0.000004048 0.000002567 -0.000001524 49 1 -0.000001662 -0.000000692 0.000002443 50 1 -0.000002460 -0.000005229 -0.000002101 51 1 -0.000005961 0.000002133 0.000000891 52 1 0.000012076 -0.000006281 -0.000009890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104836 RMS 0.000022095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073160 RMS 0.000013507 Search for a local minimum. Step number 24 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -1.20D-05 DEPred=-1.16D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.1892D-01 1.2486D-01 Trust test= 1.04D+00 RLast= 4.16D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00167 0.00755 0.00819 0.01037 0.01093 Eigenvalues --- 0.01684 0.01753 0.01770 0.01803 0.01823 Eigenvalues --- 0.01857 0.01896 0.01913 0.01924 0.01930 Eigenvalues --- 0.01946 0.01952 0.01982 0.02010 0.02019 Eigenvalues --- 0.02025 0.02027 0.02034 0.02035 0.02042 Eigenvalues --- 0.02055 0.02065 0.02072 0.02073 0.02087 Eigenvalues --- 0.02102 0.02105 0.02110 0.02113 0.02123 Eigenvalues --- 0.02134 0.02155 0.02156 0.02161 0.02174 Eigenvalues --- 0.02210 0.02218 0.02226 0.02296 0.02370 Eigenvalues --- 0.02700 0.02992 0.03570 0.07688 0.12702 Eigenvalues --- 0.13904 0.15475 0.15625 0.15906 0.15980 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16025 Eigenvalues --- 0.16042 0.16072 0.18359 0.20825 0.21595 Eigenvalues --- 0.21994 0.22019 0.22339 0.22533 0.22582 Eigenvalues --- 0.22736 0.22791 0.23382 0.23578 0.23790 Eigenvalues --- 0.23876 0.24021 0.24477 0.24583 0.24717 Eigenvalues --- 0.25000 0.25008 0.25069 0.25848 0.26339 Eigenvalues --- 0.26798 0.28816 0.30772 0.33384 0.33391 Eigenvalues --- 0.33393 0.33407 0.33415 0.33438 0.33464 Eigenvalues --- 0.33507 0.33544 0.33553 0.33595 0.33632 Eigenvalues --- 0.33648 0.33814 0.34071 0.34306 0.34926 Eigenvalues --- 0.35762 0.36471 0.38249 0.38302 0.39802 Eigenvalues --- 0.40390 0.40656 0.40698 0.40859 0.41176 Eigenvalues --- 0.41479 0.41990 0.42091 0.42148 0.42896 Eigenvalues --- 0.43068 0.43945 0.44642 0.44768 0.44870 Eigenvalues --- 0.45040 0.45603 0.45636 0.45948 0.46276 Eigenvalues --- 0.46682 0.47443 0.47469 0.47552 0.48271 Eigenvalues --- 0.48672 0.49442 0.49808 0.50051 0.52850 Eigenvalues --- 0.54553 0.57733 0.58361 0.67837 0.74648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.98321293D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20580 0.00080 0.07558 -0.29711 0.01494 Iteration 1 RMS(Cart)= 0.01626335 RMS(Int)= 0.00013505 Iteration 2 RMS(Cart)= 0.00020320 RMS(Int)= 0.00001529 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64917 -0.00002 0.00006 0.00000 0.00007 2.64923 R2 2.64451 0.00003 -0.00011 -0.00001 -0.00012 2.64439 R3 2.04611 0.00000 0.00002 -0.00001 0.00002 2.04612 R4 2.64717 0.00002 0.00005 0.00005 0.00010 2.64727 R5 2.77378 -0.00001 -0.00001 -0.00006 -0.00007 2.77371 R6 2.64626 0.00000 0.00006 0.00000 0.00006 2.64632 R7 2.05089 0.00000 -0.00002 0.00001 0.00000 2.05089 R8 2.64780 0.00003 -0.00005 0.00010 0.00005 2.64785 R9 2.66136 -0.00004 -0.00004 0.00001 -0.00004 2.66132 R10 2.65185 -0.00004 -0.00004 -0.00009 -0.00013 2.65172 R11 2.05119 0.00001 0.00004 0.00000 0.00005 2.05123 R12 2.77461 -0.00007 -0.00012 -0.00025 -0.00036 2.77425 R13 2.48894 0.00000 -0.00003 0.00004 0.00001 2.48895 R14 2.61687 0.00000 0.00003 -0.00002 0.00001 2.61688 R15 2.44486 0.00000 0.00002 0.00001 0.00003 2.44489 R16 2.61877 0.00000 0.00009 0.00001 0.00012 2.61889 R17 2.48702 0.00002 -0.00017 0.00000 -0.00018 2.48684 R18 2.61151 0.00000 0.00004 -0.00001 0.00003 2.61154 R19 2.67838 0.00000 0.00000 -0.00002 -0.00001 2.67837 R20 2.64908 0.00000 0.00000 0.00005 0.00004 2.64912 R21 2.61073 0.00000 -0.00001 -0.00001 -0.00002 2.61071 R22 2.63809 -0.00001 0.00000 0.00000 0.00000 2.63808 R23 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 R24 2.61275 0.00000 0.00013 0.00008 0.00023 2.61298 R25 1.90345 0.00002 0.00014 0.00009 0.00023 1.90368 R26 2.67806 0.00002 0.00004 0.00004 0.00007 2.67813 R27 2.63770 0.00000 -0.00003 0.00000 -0.00002 2.63768 R28 2.61380 -0.00004 0.00023 0.00006 0.00026 2.61406 R29 2.64850 0.00000 -0.00006 0.00002 -0.00004 2.64846 R30 2.62648 -0.00001 0.00002 -0.00005 -0.00003 2.62645 R31 2.05014 0.00000 0.00000 -0.00001 -0.00001 2.05013 R32 2.66526 0.00000 -0.00002 0.00005 0.00003 2.66529 R33 2.05179 0.00000 0.00000 -0.00001 -0.00001 2.05178 R34 2.63089 0.00000 0.00001 -0.00003 -0.00002 2.63087 R35 2.05190 0.00000 0.00000 -0.00002 -0.00002 2.05189 R36 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R37 2.63133 0.00000 0.00003 -0.00006 -0.00003 2.63130 R38 2.05188 0.00000 0.00000 -0.00001 -0.00001 2.05187 R39 2.66468 0.00000 -0.00004 0.00001 -0.00004 2.66464 R40 2.05188 0.00000 0.00000 -0.00002 -0.00003 2.05186 R41 2.62692 -0.00001 0.00004 -0.00002 0.00002 2.62694 R42 2.05179 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05013 0.00000 0.00000 -0.00001 -0.00001 2.05012 R44 2.73531 -0.00002 0.00001 0.00001 0.00002 2.73533 R45 2.07459 0.00000 -0.00001 -0.00002 -0.00003 2.07456 R46 2.69122 -0.00002 -0.00002 0.00000 -0.00003 2.69119 R47 2.66447 0.00000 0.00002 -0.00002 0.00000 2.66448 R48 2.65224 -0.00001 0.00001 -0.00005 -0.00004 2.65220 R49 2.53209 0.00000 0.00000 0.00005 0.00004 2.53213 R50 2.62359 0.00001 -0.00001 0.00003 0.00002 2.62360 R51 2.04972 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-0.00129 D106 -3.14009 0.00000 -0.00010 0.00008 -0.00002 -3.14011 D107 3.13959 0.00000 -0.00008 -0.00004 -0.00011 3.13948 D108 0.00067 0.00000 -0.00004 0.00003 -0.00001 0.00066 D109 0.00908 0.00002 -0.00045 0.00081 0.00036 0.00944 D110 -3.13103 0.00002 -0.00046 0.00044 -0.00002 -3.13105 D111 3.13638 0.00000 0.00052 -0.00110 -0.00058 3.13580 D112 -0.00373 -0.00001 0.00051 -0.00147 -0.00096 -0.00469 D113 3.13920 0.00000 -0.00001 -0.00032 -0.00033 3.13887 D114 -0.00378 0.00000 0.00006 -0.00032 -0.00027 -0.00405 D115 -0.00386 0.00000 0.00000 0.00005 0.00005 -0.00381 D116 3.13634 0.00001 0.00007 0.00004 0.00011 3.13646 D117 -3.13903 0.00000 0.00001 0.00044 0.00045 -3.13858 D118 0.00206 0.00000 0.00001 0.00028 0.00029 0.00234 D119 0.00402 0.00000 -0.00001 0.00008 0.00007 0.00409 D120 -3.13808 0.00000 -0.00001 -0.00008 -0.00009 -3.13817 D121 0.00134 0.00000 -0.00002 -0.00010 -0.00012 0.00121 D122 -3.14068 0.00000 -0.00001 -0.00007 -0.00008 -3.14076 D123 -3.13892 -0.00001 -0.00009 -0.00009 -0.00018 -3.13910 D124 0.00225 0.00000 -0.00007 -0.00006 -0.00014 0.00212 D125 -0.00477 0.00001 -0.00014 0.00031 0.00017 -0.00460 D126 3.13545 0.00001 -0.00007 0.00030 0.00023 3.13568 D127 0.00117 0.00000 0.00005 0.00002 0.00007 0.00125 D128 -3.14152 0.00000 0.00000 0.00009 0.00008 -3.14143 D129 -3.13998 0.00000 0.00003 -0.00001 0.00003 -3.13996 D130 0.00051 0.00000 -0.00002 0.00006 0.00004 0.00055 D131 -0.00109 0.00000 -0.00006 0.00011 0.00005 -0.00104 D132 3.13971 0.00000 -0.00007 0.00019 0.00011 3.13982 D133 -3.14158 0.00000 0.00000 0.00004 0.00004 -3.14154 D134 -0.00078 0.00000 -0.00002 0.00012 0.00010 -0.00068 D135 -0.00155 0.00000 0.00004 -0.00016 -0.00013 -0.00168 D136 3.14055 0.00000 0.00003 0.00001 0.00004 3.14059 D137 3.14083 0.00000 0.00005 -0.00024 -0.00019 3.14065 D138 -0.00024 0.00000 0.00005 -0.00007 -0.00002 -0.00027 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.110482 0.001800 NO RMS Displacement 0.016283 0.001200 NO Predicted change in Energy=-1.971911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407643 0.569431 0.019232 2 6 0 -1.343127 -0.830481 -0.018769 3 6 0 -0.093467 -1.458454 -0.099037 4 6 0 1.086839 -0.704971 -0.112734 5 6 0 1.009617 0.693966 -0.094624 6 6 0 -0.237253 1.334711 -0.032864 7 6 0 -2.596454 -1.593584 0.016333 8 7 0 2.307415 -1.404226 -0.180362 9 6 0 -0.347685 2.798621 -0.031979 10 7 0 -3.789117 -1.062072 0.188951 11 6 0 -4.675130 -2.122049 0.153399 12 6 0 -3.979357 -3.339851 -0.050779 13 7 0 -2.650767 -2.969522 -0.130310 14 7 0 0.685042 3.627916 -0.439825 15 6 0 0.234108 4.930025 -0.325294 16 6 0 -1.082822 4.805594 0.183314 17 7 0 -1.411120 3.472370 0.351394 18 6 0 -6.070708 -2.132066 0.285553 19 6 0 -6.724530 -3.356017 0.207074 20 6 0 -6.014949 -4.557471 0.001490 21 6 0 -4.629164 -4.572798 -0.131068 22 6 0 0.820297 6.166555 -0.600298 23 6 0 0.045647 7.295213 -0.345552 24 6 0 -1.264036 7.191539 0.166569 25 6 0 -1.841674 5.956310 0.436703 26 6 0 3.357743 -0.978262 0.443524 27 6 0 4.640083 -1.642345 0.344594 28 6 0 4.808348 -2.803018 -0.463263 29 6 0 6.069385 -3.414982 -0.534393 30 6 0 7.140059 -2.892242 0.178292 31 6 0 6.989038 -1.750282 0.981353 32 6 0 5.747943 -1.140020 1.057588 33 8 0 3.794699 -3.333612 -1.160713 34 1 0 -2.370930 1.060998 0.072265 35 1 0 0.006197 -2.538937 -0.120542 36 1 0 1.928244 1.271162 -0.129329 37 1 0 -1.874613 -3.584660 -0.312454 38 1 0 1.540444 3.333910 -0.883305 39 1 0 -6.610261 -1.204196 0.443392 40 1 0 -7.805176 -3.393186 0.305475 41 1 0 -6.562300 -5.493571 -0.054284 42 1 0 -4.087199 -5.500390 -0.288309 43 1 0 1.829083 6.251074 -0.992949 44 1 0 0.461008 8.278444 -0.544763 45 1 0 -1.830349 8.099221 0.351736 46 1 0 -2.849232 5.869607 0.829475 47 1 0 3.311286 -0.093458 1.091711 48 1 0 6.176684 -4.297440 -1.155875 49 1 0 8.109223 -3.378326 0.111738 50 1 0 7.833106 -1.352646 1.534568 51 1 0 5.609972 -0.255234 1.674625 52 1 0 2.990404 -2.773164 -0.982586 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943767 0.0813284 0.0443506 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5882892287 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257699 A.U. after 11 cycles Convg = 0.3584D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002421 0.000028112 0.000015057 2 6 0.000005440 -0.000002915 0.000000002 3 6 -0.000006429 -0.000009509 -0.000009711 4 6 0.000032645 -0.000025886 0.000015491 5 6 -0.000009838 0.000017059 -0.000011850 6 6 0.000020402 -0.000010430 0.000029335 7 6 -0.000000036 0.000011290 -0.000013320 8 7 -0.000038836 0.000004832 -0.000002323 9 6 -0.000087149 -0.000033230 -0.000000155 10 7 0.000007377 -0.000015836 0.000019654 11 6 -0.000014197 0.000010727 -0.000006286 12 6 -0.000013923 0.000013413 0.000001745 13 7 0.000000460 -0.000028483 -0.000012096 14 7 0.000050845 0.000054445 -0.000008444 15 6 -0.000016291 -0.000029678 -0.000034410 16 6 -0.000005153 -0.000005909 -0.000024792 17 7 0.000053492 0.000011757 0.000009815 18 6 0.000007269 -0.000002631 0.000002839 19 6 0.000004970 0.000000596 0.000003037 20 6 -0.000007246 0.000004451 -0.000006147 21 6 0.000010154 -0.000008339 -0.000005513 22 6 -0.000009918 0.000001033 0.000029912 23 6 -0.000014446 0.000002908 -0.000006101 24 6 0.000007662 -0.000004669 -0.000016281 25 6 0.000013714 -0.000005700 0.000007529 26 6 0.000014107 0.000042126 0.000036692 27 6 -0.000021317 0.000000281 -0.000026405 28 6 0.000001219 -0.000015257 0.000008167 29 6 0.000009268 0.000001730 0.000000605 30 6 -0.000005373 0.000005594 -0.000007877 31 6 -0.000002870 0.000003099 0.000002527 32 6 0.000015618 -0.000008603 0.000011063 33 8 0.000007107 0.000001573 0.000010824 34 1 -0.000002876 0.000000670 0.000001226 35 1 0.000003721 -0.000004422 0.000003525 36 1 -0.000010662 -0.000030873 0.000000066 37 1 0.000004466 0.000027094 0.000009947 38 1 0.000000367 0.000008296 0.000001090 39 1 -0.000001534 0.000001786 -0.000004385 40 1 -0.000003384 0.000000713 0.000000456 41 1 -0.000004039 0.000001542 -0.000000045 42 1 -0.000000402 0.000001235 0.000001304 43 1 0.000005662 0.000002568 -0.000002861 44 1 0.000000179 -0.000001366 -0.000004229 45 1 0.000001498 0.000000371 -0.000002143 46 1 -0.000004248 -0.000000380 0.000000032 47 1 0.000015011 -0.000016089 -0.000004573 48 1 -0.000005876 -0.000002001 0.000001579 49 1 0.000003078 -0.000000825 0.000003841 50 1 0.000000746 0.000001070 0.000000035 51 1 -0.000005273 0.000001879 -0.000002751 52 1 -0.000007579 0.000000782 -0.000014698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087149 RMS 0.000016174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051386 RMS 0.000009923 Search for a local minimum. Step number 25 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -3.83D-06 DEPred=-1.97D-06 R= 1.94D+00 SS= 1.41D+00 RLast= 5.97D-02 DXNew= 2.0000D-01 1.7902D-01 Trust test= 1.94D+00 RLast= 5.97D-02 DXMaxT set to 1.79D-01 ITU= 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00223 0.00689 0.00761 0.00971 0.01072 Eigenvalues --- 0.01676 0.01750 0.01772 0.01809 0.01822 Eigenvalues --- 0.01853 0.01887 0.01908 0.01917 0.01929 Eigenvalues --- 0.01943 0.01952 0.01979 0.02010 0.02018 Eigenvalues --- 0.02025 0.02026 0.02033 0.02035 0.02042 Eigenvalues --- 0.02058 0.02069 0.02072 0.02073 0.02088 Eigenvalues --- 0.02099 0.02106 0.02110 0.02113 0.02122 Eigenvalues --- 0.02133 0.02155 0.02155 0.02161 0.02173 Eigenvalues --- 0.02203 0.02218 0.02221 0.02297 0.02376 Eigenvalues --- 0.02718 0.03078 0.03562 0.07571 0.12827 Eigenvalues --- 0.14312 0.15234 0.15577 0.15889 0.15961 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16009 0.16026 Eigenvalues --- 0.16032 0.16061 0.18858 0.20826 0.21652 Eigenvalues --- 0.21955 0.22001 0.22433 0.22528 0.22585 Eigenvalues --- 0.22645 0.22827 0.23424 0.23561 0.23783 Eigenvalues --- 0.23807 0.24029 0.24381 0.24583 0.24746 Eigenvalues --- 0.24994 0.25031 0.25108 0.25925 0.26353 Eigenvalues --- 0.26958 0.28934 0.31066 0.33384 0.33391 Eigenvalues --- 0.33392 0.33407 0.33415 0.33437 0.33464 Eigenvalues --- 0.33504 0.33540 0.33551 0.33595 0.33632 Eigenvalues --- 0.33648 0.33802 0.34085 0.34303 0.34962 Eigenvalues --- 0.35746 0.36719 0.38249 0.38300 0.39793 Eigenvalues --- 0.40379 0.40656 0.40697 0.40874 0.41176 Eigenvalues --- 0.41527 0.42028 0.42120 0.42151 0.42895 Eigenvalues --- 0.42965 0.43825 0.44653 0.44698 0.44866 Eigenvalues --- 0.45023 0.45549 0.45673 0.45895 0.46231 Eigenvalues --- 0.46638 0.47400 0.47466 0.47532 0.48264 Eigenvalues --- 0.48664 0.49476 0.49805 0.50043 0.52902 Eigenvalues --- 0.55403 0.57711 0.58418 0.67429 0.74686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.33902544D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64391 0.51992 -0.02431 -0.11087 -0.02864 Iteration 1 RMS(Cart)= 0.00612070 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64923 -0.00001 -0.00003 -0.00002 -0.00005 2.64918 R2 2.64439 0.00001 0.00004 0.00006 0.00010 2.64449 R3 2.04612 0.00000 0.00000 -0.00001 0.00000 2.04612 R4 2.64727 -0.00001 -0.00001 -0.00005 -0.00006 2.64720 R5 2.77371 0.00000 0.00002 0.00001 0.00003 2.77374 R6 2.64632 0.00000 -0.00001 0.00000 -0.00002 2.64631 R7 2.05089 0.00000 -0.00001 0.00003 0.00003 2.05091 R8 2.64785 0.00003 -0.00001 0.00006 0.00005 2.64790 R9 2.66132 -0.00001 -0.00002 -0.00011 -0.00013 2.66119 R10 2.65172 0.00001 0.00003 -0.00003 0.00000 2.65172 R11 2.05123 -0.00001 -0.00001 0.00000 -0.00001 2.05122 R12 2.77425 0.00005 0.00011 0.00006 0.00017 2.77441 R13 2.48895 -0.00001 -0.00002 -0.00002 -0.00004 2.48891 R14 2.61688 0.00000 0.00001 0.00000 0.00001 2.61689 R15 2.44489 0.00002 0.00000 0.00003 0.00003 2.44492 R16 2.61889 0.00004 -0.00004 0.00009 0.00004 2.61893 R17 2.48684 -0.00002 0.00006 -0.00004 0.00002 2.48687 R18 2.61154 0.00000 0.00000 0.00000 0.00000 2.61154 R19 2.67837 0.00000 0.00001 0.00001 0.00002 2.67839 R20 2.64912 -0.00001 -0.00003 -0.00003 -0.00006 2.64907 R21 2.61071 0.00001 0.00000 0.00002 0.00001 2.61072 R22 2.63808 0.00000 0.00000 -0.00003 -0.00003 2.63805 R23 1.90289 0.00001 0.00001 0.00000 0.00001 1.90290 R24 2.61298 0.00003 -0.00009 0.00004 -0.00006 2.61293 R25 1.90368 0.00000 -0.00006 -0.00002 -0.00009 1.90360 R26 2.67813 -0.00001 0.00000 0.00001 0.00001 2.67814 R27 2.63768 -0.00001 -0.00001 -0.00004 -0.00004 2.63764 R28 2.61406 0.00002 -0.00007 -0.00001 -0.00008 2.61398 R29 2.64846 0.00000 0.00000 -0.00003 -0.00003 2.64843 R30 2.62645 0.00000 0.00003 0.00001 0.00004 2.62649 R31 2.05013 0.00000 0.00001 0.00000 0.00001 2.05014 R32 2.66529 -0.00001 -0.00002 -0.00003 -0.00006 2.66524 R33 2.05178 0.00000 0.00001 0.00000 0.00001 2.05179 R34 2.63087 0.00001 0.00002 0.00003 0.00005 2.63092 R35 2.05189 0.00000 0.00001 0.00000 0.00001 2.05190 R36 2.05179 0.00000 0.00001 0.00000 0.00001 2.05180 R37 2.63130 0.00002 0.00002 0.00004 0.00006 2.63136 R38 2.05187 0.00000 0.00001 0.00000 0.00001 2.05188 R39 2.66464 -0.00001 0.00000 -0.00006 -0.00006 2.66458 R40 2.05186 0.00000 0.00001 0.00000 0.00001 2.05187 R41 2.62694 0.00001 0.00001 0.00003 0.00004 2.62698 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05012 0.00000 0.00001 0.00000 0.00001 2.05013 R44 2.73533 -0.00002 -0.00004 -0.00008 -0.00011 2.73522 R45 2.07456 -0.00001 0.00001 -0.00001 0.00000 2.07456 R46 2.69119 0.00001 0.00002 0.00002 0.00004 2.69123 R47 2.66448 0.00000 0.00001 0.00001 0.00002 2.66450 R48 2.65220 0.00000 0.00003 0.00002 0.00005 2.65225 R49 2.53213 0.00000 -0.00001 -0.00005 -0.00007 2.53206 R50 2.62360 0.00000 -0.00002 -0.00002 -0.00004 2.62357 R51 2.04971 0.00000 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0.00006 -3.14005 D107 3.13948 0.00000 0.00003 0.00002 0.00005 3.13954 D108 0.00066 0.00000 0.00003 0.00004 0.00007 0.00073 D109 0.00944 0.00000 0.00010 0.00060 0.00070 0.01014 D110 -3.13105 0.00000 0.00019 0.00048 0.00067 -3.13039 D111 3.13580 0.00002 0.00031 0.00099 0.00130 3.13710 D112 -0.00469 0.00002 0.00040 0.00087 0.00127 -0.00342 D113 3.13887 0.00000 0.00003 -0.00016 -0.00013 3.13874 D114 -0.00405 0.00000 -0.00005 -0.00013 -0.00018 -0.00423 D115 -0.00381 0.00000 -0.00006 -0.00004 -0.00010 -0.00391 D116 3.13646 0.00000 -0.00013 -0.00001 -0.00015 3.13631 D117 -3.13858 0.00000 -0.00007 0.00003 -0.00004 -3.13862 D118 0.00234 0.00000 -0.00004 0.00011 0.00007 0.00242 D119 0.00409 0.00000 0.00002 -0.00009 -0.00007 0.00402 D120 -3.13817 0.00000 0.00005 0.00000 0.00004 -3.13813 D121 0.00121 0.00000 0.00006 0.00014 0.00020 0.00141 D122 -3.14076 0.00000 0.00001 0.00004 0.00005 -3.14070 D123 -3.13910 0.00000 0.00013 0.00012 0.00025 -3.13886 D124 0.00212 0.00000 0.00009 0.00002 0.00010 0.00222 D125 -0.00460 0.00001 -0.00016 -0.00016 -0.00032 -0.00492 D126 3.13568 0.00001 -0.00024 -0.00014 -0.00038 3.13531 D127 0.00125 0.00000 -0.00001 -0.00012 -0.00013 0.00112 D128 -3.14143 0.00000 -0.00005 -0.00007 -0.00012 -3.14155 D129 -3.13996 0.00000 0.00003 -0.00001 0.00002 -3.13994 D130 0.00055 0.00000 0.00000 0.00003 0.00003 0.00058 D131 -0.00104 0.00000 -0.00003 -0.00001 -0.00004 -0.00108 D132 3.13982 0.00000 -0.00005 0.00004 -0.00001 3.13982 D133 -3.14154 0.00000 0.00000 -0.00006 -0.00005 -3.14159 D134 -0.00068 0.00000 -0.00001 -0.00001 -0.00002 -0.00069 D135 -0.00168 0.00000 0.00003 0.00011 0.00014 -0.00154 D136 3.14059 0.00000 0.00000 0.00003 0.00003 3.14062 D137 3.14065 0.00000 0.00004 0.00006 0.00011 3.14075 D138 -0.00027 0.00000 0.00001 -0.00002 -0.00001 -0.00028 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.039361 0.001800 NO RMS Displacement 0.006121 0.001200 NO Predicted change in Energy=-8.080304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408189 0.565983 0.018804 2 6 0 -1.340233 -0.833734 -0.019347 3 6 0 -0.089079 -1.458607 -0.099970 4 6 0 1.089327 -0.702173 -0.113753 5 6 0 1.008627 0.696589 -0.095487 6 6 0 -0.239762 1.334342 -0.033476 7 6 0 -2.591713 -1.599879 0.016125 8 7 0 2.311493 -1.398502 -0.181478 9 6 0 -0.354563 2.798003 -0.032430 10 7 0 -3.785963 -1.070862 0.185230 11 6 0 -4.669292 -2.133141 0.151660 12 6 0 -3.970126 -3.349837 -0.047544 13 7 0 -2.642356 -2.976398 -0.126366 14 7 0 0.678832 3.631251 -0.430492 15 6 0 0.222572 4.931728 -0.318908 16 6 0 -1.098369 4.802459 0.177970 17 7 0 -1.423520 3.468011 0.342078 18 6 0 -6.065013 -2.146214 0.281692 19 6 0 -6.715655 -3.372067 0.206165 20 6 0 -6.002757 -4.572365 0.005573 21 6 0 -4.616710 -4.584648 -0.124830 22 6 0 0.806953 6.170462 -0.587664 23 6 0 0.026218 7.296302 -0.338916 24 6 0 -1.287591 7.187799 0.161412 25 6 0 -1.863389 5.950363 0.425421 26 6 0 3.360647 -0.970711 0.443166 27 6 0 4.644485 -1.631731 0.344041 28 6 0 4.815846 -2.790776 -0.465541 29 6 0 6.078367 -3.399700 -0.536917 30 6 0 7.147368 -2.875726 0.177333 31 6 0 6.993261 -1.735399 0.982162 32 6 0 5.750786 -1.128029 1.058503 33 8 0 3.803812 -3.322648 -1.164294 34 1 0 -2.372673 1.055176 0.072001 35 1 0 0.013357 -2.538833 -0.121993 36 1 0 1.926031 1.275640 -0.131401 37 1 0 -1.864237 -3.590381 -0.303979 38 1 0 1.540498 3.340863 -0.864014 39 1 0 -6.607151 -1.219199 0.435686 40 1 0 -7.796365 -3.411599 0.303002 41 1 0 -6.547648 -5.510030 -0.048042 42 1 0 -4.072239 -5.511409 -0.278291 43 1 0 1.818927 6.258846 -0.971168 44 1 0 0.440052 8.281086 -0.533624 45 1 0 -1.858637 8.093391 0.342238 46 1 0 -2.874132 5.859908 0.809071 47 1 0 3.312092 -0.086283 1.091715 48 1 0 6.187986 -4.280917 -1.159769 49 1 0 8.117677 -3.359519 0.110645 50 1 0 7.836081 -1.336798 1.536588 51 1 0 5.610357 -0.244532 1.676852 52 1 0 2.998011 -2.764475 -0.985427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943813 0.0813283 0.0443467 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5873778544 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257678 A.U. after 10 cycles Convg = 0.4913D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008374 0.000003099 -0.000005267 2 6 -0.000020774 0.000002161 -0.000006845 3 6 0.000006367 -0.000003213 0.000002378 4 6 -0.000018897 0.000006061 -0.000003421 5 6 0.000018847 -0.000001668 0.000000097 6 6 -0.000011989 0.000001728 -0.000001964 7 6 0.000016509 0.000009029 0.000002894 8 7 0.000014345 0.000005364 0.000005496 9 6 -0.000019554 -0.000023902 0.000005482 10 7 -0.000012191 -0.000012180 0.000000798 11 6 0.000020534 0.000012834 -0.000006344 12 6 -0.000006517 0.000008416 -0.000004223 13 7 -0.000007490 -0.000027674 -0.000005018 14 7 0.000029378 0.000032025 0.000003575 15 6 -0.000018010 0.000005428 -0.000012082 16 6 0.000000785 -0.000026127 0.000022501 17 7 0.000008031 0.000024143 -0.000004071 18 6 -0.000015876 -0.000003809 0.000009713 19 6 -0.000001139 0.000003383 -0.000021525 20 6 0.000013269 0.000000169 0.000013497 21 6 -0.000012799 -0.000008629 0.000006496 22 6 0.000006791 0.000004363 -0.000009391 23 6 0.000019873 -0.000000075 0.000005099 24 6 -0.000019495 0.000004056 0.000009901 25 6 0.000000916 -0.000005816 -0.000015448 26 6 -0.000011854 -0.000011846 -0.000010548 27 6 0.000005416 -0.000004028 0.000006512 28 6 0.000027342 0.000013910 0.000000956 29 6 -0.000018539 -0.000006201 0.000006937 30 6 0.000009334 0.000009839 -0.000014466 31 6 0.000012445 -0.000005150 0.000015168 32 6 -0.000008826 -0.000005207 -0.000005175 33 8 -0.000035828 0.000006167 -0.000011708 34 1 -0.000002032 -0.000000993 0.000000795 35 1 0.000003722 -0.000008484 -0.000008458 36 1 0.000000763 0.000000100 -0.000000308 37 1 -0.000003144 0.000026984 0.000002812 38 1 -0.000001546 -0.000023927 0.000003914 39 1 0.000002405 0.000001169 -0.000001376 40 1 0.000000599 0.000000883 0.000003091 41 1 -0.000004447 0.000002806 -0.000003735 42 1 0.000002767 0.000002498 -0.000003393 43 1 -0.000000097 -0.000001659 0.000006349 44 1 -0.000003473 -0.000000848 -0.000000533 45 1 0.000002995 -0.000001216 -0.000000239 46 1 0.000001460 0.000001389 -0.000000385 47 1 -0.000003427 0.000006610 0.000006812 48 1 0.000002061 0.000002790 -0.000001501 49 1 -0.000001242 -0.000001138 0.000002241 50 1 -0.000001192 -0.000000214 -0.000000404 51 1 0.000002724 -0.000000899 0.000003049 52 1 0.000022326 -0.000012504 0.000011267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035828 RMS 0.000011029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000026554 RMS 0.000005780 Search for a local minimum. Step number 26 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 2.12D-07 DEPred=-8.08D-07 R=-2.62D-01 Trust test=-2.62D-01 RLast= 2.15D-02 DXMaxT set to 8.95D-02 ITU= -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00218 0.00556 0.00746 0.01013 0.01102 Eigenvalues --- 0.01696 0.01741 0.01771 0.01778 0.01818 Eigenvalues --- 0.01853 0.01858 0.01913 0.01916 0.01939 Eigenvalues --- 0.01941 0.01957 0.01981 0.02008 0.02022 Eigenvalues --- 0.02024 0.02029 0.02034 0.02035 0.02047 Eigenvalues --- 0.02056 0.02068 0.02072 0.02073 0.02087 Eigenvalues --- 0.02103 0.02109 0.02111 0.02118 0.02124 Eigenvalues --- 0.02135 0.02155 0.02155 0.02162 0.02174 Eigenvalues --- 0.02210 0.02219 0.02227 0.02298 0.02332 Eigenvalues --- 0.02950 0.03053 0.03570 0.07637 0.12973 Eigenvalues --- 0.14528 0.15256 0.15688 0.15918 0.15968 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16013 0.16027 Eigenvalues --- 0.16037 0.16078 0.18745 0.21351 0.21675 Eigenvalues --- 0.21981 0.22013 0.22469 0.22547 0.22592 Eigenvalues --- 0.22675 0.22869 0.23423 0.23599 0.23818 Eigenvalues --- 0.23857 0.24039 0.24392 0.24590 0.24743 Eigenvalues --- 0.24997 0.25034 0.25224 0.26121 0.26538 Eigenvalues --- 0.27310 0.29015 0.31721 0.33386 0.33391 Eigenvalues --- 0.33401 0.33408 0.33415 0.33437 0.33468 Eigenvalues --- 0.33510 0.33546 0.33553 0.33595 0.33635 Eigenvalues --- 0.33649 0.33816 0.34083 0.34315 0.35120 Eigenvalues --- 0.35783 0.36745 0.38251 0.38286 0.39802 Eigenvalues --- 0.40374 0.40662 0.40699 0.40873 0.41222 Eigenvalues --- 0.41530 0.42069 0.42101 0.42136 0.42894 Eigenvalues --- 0.43018 0.43833 0.44614 0.44712 0.44875 Eigenvalues --- 0.45077 0.45562 0.45696 0.45887 0.46294 Eigenvalues --- 0.46646 0.47404 0.47468 0.47510 0.48267 Eigenvalues --- 0.48667 0.49419 0.49836 0.50061 0.52911 Eigenvalues --- 0.55138 0.57739 0.58450 0.67544 0.74788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.55691944D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76297 0.16039 0.20287 -0.03452 -0.09171 Iteration 1 RMS(Cart)= 0.00171857 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64918 -0.00001 -0.00001 -0.00001 -0.00002 2.64916 R2 2.64449 -0.00001 -0.00001 0.00002 0.00001 2.64450 R3 2.04612 0.00000 0.00001 0.00000 0.00000 2.04612 R4 2.64720 0.00002 0.00003 0.00001 0.00004 2.64724 R5 2.77374 0.00000 -0.00001 0.00001 0.00000 2.77375 R6 2.64631 0.00001 0.00001 -0.00001 -0.00001 2.64630 R7 2.05091 -0.00001 -0.00001 0.00000 -0.00002 2.05089 R8 2.64790 0.00000 -0.00001 0.00002 0.00001 2.64791 R9 2.66119 0.00002 0.00001 0.00000 0.00002 2.66121 R10 2.65172 0.00001 0.00000 0.00000 -0.00001 2.65171 R11 2.05122 0.00000 0.00000 0.00001 0.00000 2.05122 R12 2.77441 -0.00001 -0.00002 -0.00004 -0.00006 2.77435 R13 2.48891 0.00001 -0.00001 0.00003 0.00002 2.48893 R14 2.61689 0.00000 0.00001 -0.00001 0.00000 2.61689 R15 2.44492 0.00000 -0.00001 0.00001 0.00000 2.44492 R16 2.61893 0.00001 -0.00002 0.00004 0.00002 2.61895 R17 2.48687 0.00000 0.00001 0.00000 0.00001 2.48688 R18 2.61154 -0.00001 0.00000 -0.00002 -0.00002 2.61152 R19 2.67839 0.00000 0.00000 -0.00002 -0.00002 2.67838 R20 2.64907 0.00001 0.00000 0.00003 0.00003 2.64909 R21 2.61072 0.00000 -0.00001 0.00001 0.00000 2.61072 R22 2.63805 0.00001 0.00000 0.00001 0.00001 2.63806 R23 1.90290 0.00000 0.00000 -0.00001 -0.00001 1.90289 R24 2.61293 0.00001 -0.00002 0.00003 0.00001 2.61294 R25 1.90360 0.00001 0.00001 0.00001 0.00002 1.90362 R26 2.67814 0.00000 0.00001 -0.00001 0.00000 2.67814 R27 2.63764 0.00000 0.00000 0.00000 0.00000 2.63764 R28 2.61398 -0.00001 0.00001 -0.00003 -0.00002 2.61396 R29 2.64843 0.00001 0.00000 0.00002 0.00002 2.64845 R30 2.62649 -0.00001 0.00000 -0.00003 -0.00002 2.62646 R31 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R32 2.66524 0.00001 0.00000 0.00003 0.00003 2.66526 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63092 -0.00001 0.00000 -0.00002 -0.00002 2.63090 R35 2.05190 0.00000 0.00000 -0.00001 0.00000 2.05189 R36 2.05180 0.00000 0.00000 -0.00001 0.00000 2.05180 R37 2.63136 0.00000 -0.00001 -0.00001 -0.00002 2.63135 R38 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R39 2.66458 0.00001 0.00001 0.00001 0.00003 2.66461 R40 2.05187 0.00000 0.00000 -0.00001 -0.00001 2.05186 R41 2.62698 -0.00001 0.00000 -0.00002 -0.00002 2.62696 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R44 2.73522 0.00002 0.00001 0.00002 0.00002 2.73525 R45 2.07456 0.00000 0.00000 0.00000 0.00000 2.07456 R46 2.69123 0.00000 0.00000 -0.00001 -0.00001 2.69122 R47 2.66450 0.00000 0.00000 0.00000 0.00000 2.66450 R48 2.65225 -0.00001 0.00000 -0.00002 -0.00001 2.65224 R49 2.53206 0.00001 0.00001 0.00003 0.00004 2.53210 R50 2.62357 0.00001 0.00000 0.00002 0.00002 2.62359 R51 2.04972 0.00000 0.00000 -0.00001 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0.00003 3.13956 D108 0.00073 0.00000 0.00001 -0.00004 -0.00003 0.00071 D109 0.01014 0.00000 -0.00003 -0.00018 -0.00021 0.00993 D110 -3.13039 0.00000 -0.00004 -0.00014 -0.00019 -3.13057 D111 3.13710 -0.00001 -0.00016 -0.00020 -0.00036 3.13674 D112 -0.00342 -0.00001 -0.00017 -0.00016 -0.00034 -0.00376 D113 3.13874 0.00000 -0.00002 0.00011 0.00008 3.13883 D114 -0.00423 0.00000 -0.00007 0.00016 0.00009 -0.00413 D115 -0.00391 0.00000 -0.00001 0.00007 0.00006 -0.00385 D116 3.13631 0.00000 -0.00005 0.00012 0.00007 3.13638 D117 -3.13862 0.00000 0.00005 -0.00008 -0.00003 -3.13865 D118 0.00242 0.00000 0.00002 -0.00003 -0.00001 0.00241 D119 0.00402 0.00000 0.00004 -0.00005 -0.00001 0.00401 D120 -3.13813 0.00000 0.00001 0.00000 0.00001 -3.13812 D121 0.00141 0.00000 -0.00002 -0.00006 -0.00009 0.00132 D122 -3.14070 0.00000 -0.00002 -0.00001 -0.00003 -3.14073 D123 -3.13886 0.00000 0.00002 -0.00011 -0.00009 -3.13895 D124 0.00222 0.00000 0.00002 -0.00005 -0.00003 0.00219 D125 -0.00492 0.00001 -0.00002 0.00031 0.00030 -0.00462 D126 3.13531 0.00001 -0.00006 0.00036 0.00031 3.13561 D127 0.00112 0.00000 0.00003 0.00002 0.00006 0.00118 D128 -3.14155 0.00000 0.00000 0.00004 0.00004 -3.14150 D129 -3.13994 0.00000 0.00003 -0.00004 -0.00001 -3.13994 D130 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00056 D131 -0.00108 0.00000 -0.00001 0.00001 0.00000 -0.00108 D132 3.13982 0.00000 -0.00001 0.00002 0.00001 3.13982 D133 -3.14159 0.00000 0.00003 -0.00001 0.00001 -3.14158 D134 -0.00069 0.00000 0.00002 0.00000 0.00002 -0.00067 D135 -0.00154 0.00000 -0.00003 0.00001 -0.00002 -0.00156 D136 3.14062 0.00000 0.00000 -0.00004 -0.00004 3.14058 D137 3.14075 0.00000 -0.00003 0.00000 -0.00003 3.14072 D138 -0.00028 0.00000 0.00000 -0.00005 -0.00005 -0.00032 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009644 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-1.286340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407974 0.566710 0.018670 2 6 0 -1.340946 -0.833043 -0.019392 3 6 0 -0.090177 -1.458739 -0.099961 4 6 0 1.088713 -0.703064 -0.113742 5 6 0 1.008928 0.695760 -0.095594 6 6 0 -0.239047 1.334317 -0.033589 7 6 0 -2.592956 -1.598327 0.016064 8 7 0 2.310462 -1.400136 -0.181525 9 6 0 -0.352812 2.798025 -0.032499 10 7 0 -3.787047 -1.068223 0.182954 11 6 0 -4.671053 -2.129956 0.150310 12 6 0 -3.972504 -3.347464 -0.046014 13 7 0 -2.644402 -2.975055 -0.124089 14 7 0 0.681965 3.630563 -0.428488 15 6 0 0.226470 4.931366 -0.317509 16 6 0 -1.095431 4.803003 0.177046 17 7 0 -1.421810 3.468794 0.340552 18 6 0 -6.066939 -2.141879 0.278819 19 6 0 -6.718301 -3.367427 0.204781 20 6 0 -6.005980 -4.568569 0.007102 21 6 0 -4.619816 -4.581995 -0.121816 22 6 0 0.812305 6.169684 -0.585011 23 6 0 0.032008 7.296083 -0.337474 24 6 0 -1.282783 7.188496 0.160510 25 6 0 -1.859994 5.951477 0.423327 26 6 0 3.359948 -0.972709 0.442810 27 6 0 4.643459 -1.634377 0.343581 28 6 0 4.814061 -2.793836 -0.465558 29 6 0 6.076246 -3.403436 -0.536969 30 6 0 7.145707 -2.879653 0.176753 31 6 0 6.992373 -1.738906 0.981114 32 6 0 5.750199 -1.130910 1.057531 33 8 0 3.801587 -3.325478 -1.163886 34 1 0 -2.372141 1.056537 0.071799 35 1 0 0.011589 -2.539015 -0.122180 36 1 0 1.926707 1.274193 -0.131909 37 1 0 -1.866466 -3.590000 -0.299131 38 1 0 1.544121 3.339601 -0.860678 39 1 0 -6.608616 -1.214229 0.430588 40 1 0 -7.799137 -3.406103 0.300527 41 1 0 -6.551466 -5.505949 -0.045405 42 1 0 -4.075760 -5.509367 -0.273034 43 1 0 1.825038 6.257299 -0.966684 44 1 0 0.446902 8.280593 -0.531290 45 1 0 -1.853435 8.094502 0.340494 46 1 0 -2.871460 5.861755 0.805241 47 1 0 3.311937 -0.088196 1.091283 48 1 0 6.185287 -4.284974 -1.159458 49 1 0 8.115759 -3.363952 0.110009 50 1 0 7.835530 -1.340448 1.535128 51 1 0 5.610368 -0.247097 1.675560 52 1 0 2.996153 -2.766713 -0.985347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943914 0.0813252 0.0443456 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5965562469 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1389.38257718 A.U. after 8 cycles Convg = 0.4150D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006903 0.000004363 -0.000015358 2 6 -0.000007626 -0.000000611 0.000005830 3 6 -0.000003435 0.000003357 -0.000008912 4 6 -0.000010001 -0.000000087 -0.000007662 5 6 0.000007025 -0.000006967 0.000014635 6 6 -0.000007127 0.000002544 0.000007114 7 6 0.000008852 0.000013731 0.000006766 8 7 0.000008907 0.000000938 -0.000008235 9 6 0.000004860 0.000015934 -0.000007986 10 7 -0.000009008 -0.000010530 -0.000000542 11 6 0.000012075 0.000006335 -0.000006030 12 6 0.000000352 0.000011645 -0.000000281 13 7 -0.000008843 -0.000033474 -0.000005937 14 7 0.000012738 0.000003434 0.000002811 15 6 -0.000012149 0.000003093 -0.000002559 16 6 0.000011612 -0.000002690 0.000005041 17 7 -0.000003413 -0.000021843 0.000002521 18 6 -0.000005058 -0.000000976 0.000002641 19 6 -0.000000614 0.000001576 -0.000008239 20 6 0.000004997 0.000000930 0.000003718 21 6 -0.000006364 -0.000003589 0.000001350 22 6 0.000005858 0.000002633 -0.000004574 23 6 0.000005113 0.000004603 0.000002450 24 6 -0.000008971 0.000001407 0.000003698 25 6 0.000000990 0.000000100 -0.000003401 26 6 -0.000004303 -0.000004251 0.000010051 27 6 0.000006021 0.000000573 0.000001055 28 6 0.000005758 0.000001335 0.000001933 29 6 -0.000010183 -0.000002861 0.000001868 30 6 0.000004048 0.000005928 -0.000005669 31 6 0.000004780 -0.000004403 0.000007558 32 6 -0.000006955 -0.000002611 -0.000000427 33 8 -0.000014096 0.000000604 -0.000004685 34 1 -0.000001218 -0.000001532 0.000000371 35 1 0.000004082 -0.000009526 -0.000003208 36 1 -0.000000766 0.000013322 0.000008921 37 1 0.000000007 0.000026497 0.000003337 38 1 -0.000014166 -0.000019818 -0.000009563 39 1 0.000000184 0.000000695 -0.000001591 40 1 -0.000000605 0.000000958 0.000000325 41 1 -0.000002363 0.000001684 -0.000001239 42 1 0.000000808 0.000001341 -0.000000893 43 1 -0.000000534 -0.000002766 0.000003195 44 1 0.000000363 -0.000001303 -0.000000959 45 1 0.000001579 -0.000002531 -0.000000734 46 1 0.000000697 0.000000473 -0.000000628 47 1 -0.000002183 -0.000000385 0.000002070 48 1 0.000000524 0.000000280 0.000000663 49 1 -0.000000594 -0.000000999 0.000002267 50 1 -0.000000158 0.000000491 0.000000048 51 1 0.000001735 -0.000000591 0.000000652 52 1 0.000019866 0.000003540 0.000006423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033474 RMS 0.000007241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043258 RMS 0.000007072 Search for a local minimum. Step number 27 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.98D-07 DEPred=-1.29D-07 R= 3.09D+00 Trust test= 3.09D+00 RLast= 5.70D-03 DXMaxT set to 8.95D-02 ITU= 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.00122 0.00321 0.00746 0.01062 0.01176 Eigenvalues --- 0.01682 0.01740 0.01768 0.01792 0.01817 Eigenvalues --- 0.01849 0.01913 0.01916 0.01929 0.01939 Eigenvalues --- 0.01942 0.01967 0.01985 0.02007 0.02022 Eigenvalues --- 0.02025 0.02030 0.02034 0.02037 0.02047 Eigenvalues --- 0.02057 0.02071 0.02072 0.02073 0.02088 Eigenvalues --- 0.02107 0.02110 0.02111 0.02117 0.02124 Eigenvalues --- 0.02142 0.02154 0.02155 0.02163 0.02174 Eigenvalues --- 0.02214 0.02218 0.02242 0.02298 0.02719 Eigenvalues --- 0.03066 0.03437 0.03687 0.08114 0.13460 Eigenvalues --- 0.14683 0.15245 0.15734 0.15922 0.15976 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16014 0.16027 Eigenvalues --- 0.16038 0.16080 0.18846 0.21620 0.21963 Eigenvalues --- 0.21999 0.22199 0.22519 0.22583 0.22608 Eigenvalues --- 0.22839 0.23147 0.23499 0.23796 0.23842 Eigenvalues --- 0.23950 0.24057 0.24410 0.24595 0.24752 Eigenvalues --- 0.24997 0.25048 0.25310 0.26219 0.26539 Eigenvalues --- 0.28856 0.30148 0.32475 0.33386 0.33391 Eigenvalues --- 0.33402 0.33409 0.33416 0.33438 0.33470 Eigenvalues --- 0.33509 0.33547 0.33558 0.33596 0.33638 Eigenvalues --- 0.33650 0.33825 0.34087 0.34448 0.35176 Eigenvalues --- 0.35868 0.37464 0.38267 0.38321 0.39825 Eigenvalues --- 0.40622 0.40664 0.40772 0.40915 0.41256 Eigenvalues --- 0.41565 0.42063 0.42132 0.42508 0.42893 Eigenvalues --- 0.43067 0.43826 0.44573 0.44776 0.44880 Eigenvalues --- 0.45303 0.45547 0.45686 0.45903 0.46365 Eigenvalues --- 0.46942 0.47430 0.47467 0.47531 0.48283 Eigenvalues --- 0.48677 0.49393 0.49846 0.50079 0.53092 Eigenvalues --- 0.55637 0.57747 0.58501 0.67634 0.74937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.87703358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67864 -0.03647 -0.41790 -0.21137 -0.01290 Iteration 1 RMS(Cart)= 0.00400893 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64916 0.00000 -0.00004 -0.00002 -0.00006 2.64910 R2 2.64450 -0.00001 0.00004 -0.00001 0.00004 2.64453 R3 2.04612 0.00000 0.00001 0.00001 0.00001 2.04614 R4 2.64724 0.00000 0.00001 0.00003 0.00005 2.64729 R5 2.77375 0.00000 0.00001 0.00001 0.00002 2.77376 R6 2.64630 0.00000 0.00000 0.00000 0.00001 2.64631 R7 2.05089 0.00000 0.00000 -0.00002 -0.00002 2.05088 R8 2.64791 0.00000 0.00005 0.00001 0.00006 2.64797 R9 2.66121 0.00002 -0.00008 0.00005 -0.00003 2.66118 R10 2.65171 0.00002 -0.00004 0.00000 -0.00004 2.65167 R11 2.05122 -0.00001 0.00000 -0.00001 -0.00001 2.05121 R12 2.77435 0.00001 -0.00002 -0.00003 -0.00005 2.77430 R13 2.48893 0.00000 -0.00001 0.00001 0.00000 2.48893 R14 2.61689 0.00000 0.00001 0.00000 0.00001 2.61691 R15 2.44492 0.00000 0.00003 0.00001 0.00004 2.44496 R16 2.61895 0.00001 0.00007 0.00005 0.00012 2.61908 R17 2.48688 -0.00001 -0.00002 -0.00002 -0.00004 2.48684 R18 2.61152 -0.00001 0.00000 -0.00004 -0.00004 2.61149 R19 2.67838 0.00000 0.00000 -0.00001 -0.00001 2.67837 R20 2.64909 0.00000 -0.00001 0.00001 0.00000 2.64910 R21 2.61072 0.00000 0.00000 -0.00001 -0.00001 2.61071 R22 2.63806 0.00000 -0.00001 0.00002 0.00000 2.63807 R23 1.90289 0.00000 0.00000 -0.00001 -0.00001 1.90288 R24 2.61294 0.00001 0.00003 0.00002 0.00005 2.61299 R25 1.90362 -0.00001 0.00002 0.00002 0.00003 1.90365 R26 2.67814 -0.00001 0.00002 -0.00001 0.00001 2.67815 R27 2.63764 0.00000 -0.00003 0.00000 -0.00004 2.63760 R28 2.61396 -0.00001 0.00000 -0.00004 -0.00004 2.61392 R29 2.64845 0.00000 -0.00001 0.00001 0.00000 2.64845 R30 2.62646 0.00000 0.00000 -0.00001 -0.00001 2.62645 R31 2.05014 0.00000 0.00000 0.00000 0.00001 2.05015 R32 2.66526 0.00000 -0.00001 0.00002 0.00001 2.66528 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63090 0.00000 0.00002 -0.00001 0.00000 2.63090 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05190 R36 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R37 2.63135 0.00000 0.00002 0.00000 0.00002 2.63137 R38 2.05188 0.00000 0.00000 0.00000 0.00001 2.05188 R39 2.66461 0.00000 -0.00003 0.00002 -0.00001 2.66460 R40 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R41 2.62696 -0.00001 0.00002 -0.00001 0.00001 2.62697 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05013 0.00000 0.00000 0.00000 0.00001 2.05014 R44 2.73525 0.00001 -0.00005 0.00002 -0.00003 2.73522 R45 2.07456 0.00000 -0.00001 -0.00001 -0.00001 2.07454 R46 2.69122 0.00000 0.00001 -0.00001 0.00001 2.69123 R47 2.66450 0.00000 0.00002 0.00000 0.00002 2.66452 R48 2.65224 0.00000 0.00001 -0.00001 0.00000 2.65224 R49 2.53210 -0.00001 -0.00001 0.00002 0.00001 2.53211 R50 2.62359 0.00000 -0.00001 0.00001 0.00001 2.62359 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65358 0.00000 0.00001 -0.00002 -0.00001 2.65357 R53 2.05277 0.00000 0.00001 0.00000 0.00001 2.05278 R54 2.61746 0.00001 -0.00002 0.00001 0.00000 2.61745 R55 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R56 2.05506 0.00000 0.00001 0.00000 0.00001 2.05507 R57 1.88293 -0.00002 0.00006 -0.00004 0.00002 1.88295 A1 2.10220 0.00001 0.00003 0.00003 0.00006 2.10226 A2 2.08933 0.00000 0.00001 -0.00002 -0.00001 2.08933 A3 2.09151 0.00000 -0.00004 -0.00001 -0.00005 2.09146 A4 2.08315 -0.00001 -0.00001 -0.00004 -0.00005 2.08310 A5 2.07048 -0.00001 -0.00002 -0.00008 -0.00010 2.07039 A6 2.12952 0.00002 0.00003 0.00012 0.00015 2.12967 A7 2.10736 0.00001 0.00000 0.00002 0.00002 2.10739 A8 2.12879 0.00000 0.00008 0.00008 0.00016 2.12895 A9 2.04654 -0.00001 -0.00007 -0.00009 -0.00016 2.04637 A10 2.08363 0.00000 -0.00001 -0.00001 -0.00002 2.08361 A11 2.05298 0.00000 -0.00007 0.00000 -0.00007 2.05291 A12 2.14619 0.00000 0.00008 0.00001 0.00009 2.14628 A13 2.10076 0.00000 0.00001 -0.00001 0.00000 2.10075 A14 2.07534 -0.00001 -0.00003 -0.00004 -0.00008 2.07526 A15 2.10709 0.00001 0.00003 0.00005 0.00008 2.10717 A16 2.08854 0.00000 -0.00002 0.00000 -0.00002 2.08852 A17 2.07387 -0.00004 0.00008 -0.00009 -0.00001 2.07385 A18 2.12075 0.00004 -0.00006 0.00009 0.00003 2.12078 A19 2.17310 -0.00001 0.00001 -0.00009 -0.00008 2.17301 A20 2.15027 0.00002 0.00002 0.00011 0.00013 2.15040 A21 1.95981 0.00000 -0.00002 -0.00002 -0.00004 1.95977 A22 2.11412 0.00002 0.00002 0.00005 0.00008 2.11420 A23 2.14224 0.00004 -0.00011 0.00005 -0.00006 2.14218 A24 2.17892 -0.00004 0.00013 -0.00007 0.00006 2.17898 A25 1.96202 -0.00001 -0.00002 0.00002 0.00000 1.96202 A26 1.84183 0.00000 0.00003 0.00001 0.00004 1.84187 A27 1.92619 0.00000 -0.00003 0.00002 -0.00001 1.92618 A28 2.26702 0.00000 0.00003 0.00000 0.00003 2.26705 A29 2.08997 0.00000 0.00000 -0.00001 -0.00002 2.08995 A30 1.82355 0.00000 0.00001 -0.00001 0.00000 1.82355 A31 2.13962 0.00000 0.00001 0.00002 0.00003 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0.00001 0.00002 2.08663 A51 2.07691 0.00000 -0.00001 -0.00002 -0.00004 2.07687 A52 2.12239 0.00000 0.00000 -0.00001 -0.00001 2.12239 A53 2.08090 0.00000 -0.00001 -0.00002 -0.00003 2.08087 A54 2.07989 0.00000 0.00001 0.00003 0.00004 2.07993 A55 2.03546 0.00000 -0.00001 -0.00001 -0.00002 2.03543 A56 2.13004 0.00000 0.00002 -0.00001 0.00000 2.13004 A57 2.11769 0.00000 0.00000 0.00002 0.00002 2.11771 A58 2.03578 0.00000 0.00001 -0.00001 0.00000 2.03577 A59 2.12990 0.00000 0.00001 -0.00001 -0.00001 2.12989 A60 2.11751 0.00000 -0.00002 0.00003 0.00001 2.11752 A61 2.12185 0.00000 -0.00002 0.00000 -0.00002 2.12182 A62 2.08015 0.00000 0.00003 0.00002 0.00004 2.08019 A63 2.08119 0.00000 -0.00001 -0.00001 -0.00002 2.08117 A64 2.11980 0.00000 0.00001 0.00001 0.00002 2.11982 A65 2.07710 0.00000 0.00001 -0.00001 0.00000 2.07710 A66 2.08629 0.00000 -0.00002 0.00000 -0.00002 2.08627 A67 2.05948 0.00000 0.00002 -0.00001 0.00001 2.05949 A68 2.09752 0.00000 0.00000 0.00001 0.00001 2.09753 A69 2.12618 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2.10329 A88 2.11678 0.00000 0.00002 0.00001 0.00003 2.11681 A89 2.06807 0.00000 -0.00005 0.00000 -0.00005 2.06802 A90 2.09834 0.00000 0.00003 -0.00001 0.00002 2.09836 A91 1.87016 -0.00002 -0.00002 0.00005 0.00002 1.87018 D1 0.00858 0.00000 0.00001 -0.00015 -0.00014 0.00844 D2 -3.12463 0.00000 0.00007 -0.00006 0.00001 -3.12462 D3 3.13186 0.00000 -0.00006 -0.00015 -0.00022 3.13165 D4 -0.00134 0.00000 0.00000 -0.00007 -0.00006 -0.00141 D5 -0.02390 0.00000 -0.00009 0.00009 0.00001 -0.02390 D6 3.10950 0.00001 -0.00007 0.00011 0.00004 3.10954 D7 3.13602 0.00000 -0.00002 0.00010 0.00008 3.13610 D8 -0.01376 0.00000 0.00000 0.00012 0.00012 -0.01365 D9 0.02400 0.00000 0.00007 0.00015 0.00022 0.02422 D10 3.13101 0.00001 0.00019 0.00074 0.00093 3.13194 D11 -3.12628 0.00000 0.00001 0.00006 0.00006 -3.12621 D12 -0.01926 0.00001 0.00013 0.00065 0.00077 -0.01849 D13 -0.09349 0.00001 0.00245 0.00384 0.00629 -0.08720 D14 3.04851 0.00001 0.00240 0.00388 0.00628 3.05479 D15 3.05672 0.00001 0.00251 0.00393 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0.29373 D34 -2.84088 0.00001 -0.00114 -0.00045 -0.00159 -2.84247 D35 3.13965 0.00000 -0.00001 0.00006 0.00006 3.13971 D36 -0.00231 0.00000 0.00004 0.00003 0.00006 -0.00225 D37 -3.13725 0.00000 -0.00002 -0.00014 -0.00016 -3.13741 D38 -0.04684 0.00001 0.00090 0.00160 0.00250 -0.04433 D39 0.00471 0.00000 -0.00006 -0.00011 -0.00017 0.00454 D40 3.09512 0.00001 0.00086 0.00164 0.00250 3.09761 D41 -3.09226 0.00000 0.00017 -0.00022 -0.00005 -3.09231 D42 0.06476 0.00000 0.00004 0.00012 0.00016 0.06492 D43 3.12890 0.00001 -0.00028 0.00004 -0.00024 3.12866 D44 0.14960 0.00001 0.00118 0.00141 0.00259 0.15219 D45 -0.01714 0.00001 -0.00046 -0.00012 -0.00059 -0.01772 D46 -2.99643 0.00001 0.00100 0.00124 0.00224 -2.99419 D47 -3.13671 -0.00001 0.00020 -0.00024 -0.00005 -3.13676 D48 0.00943 -0.00001 0.00039 -0.00008 0.00031 0.00974 D49 -0.00091 0.00000 0.00000 0.00006 0.00006 -0.00085 D50 3.14043 0.00000 0.00003 0.00006 0.00009 3.14052 D51 0.00366 0.00000 -0.00004 -0.00012 -0.00016 0.00350 D52 -3.13946 0.00000 0.00000 -0.00011 -0.00012 -3.13958 D53 -3.13772 0.00000 -0.00006 -0.00012 -0.00018 -3.13790 D54 0.00234 0.00000 -0.00003 -0.00011 -0.00014 0.00221 D55 3.13995 0.00000 0.00000 0.00012 0.00011 3.14006 D56 -0.00112 0.00000 -0.00002 0.00005 0.00002 -0.00109 D57 -0.00191 0.00000 0.00003 0.00011 0.00014 -0.00177 D58 3.14021 0.00000 0.00001 0.00004 0.00005 3.14026 D59 -0.00485 0.00000 0.00006 0.00013 0.00019 -0.00466 D60 -3.09564 -0.00001 -0.00086 -0.00160 -0.00246 -3.09810 D61 3.13851 0.00000 0.00002 0.00012 0.00014 3.13865 D62 0.04772 -0.00001 -0.00090 -0.00161 -0.00251 0.04520 D63 -0.00112 0.00000 0.00001 0.00002 0.00003 -0.00109 D64 3.14096 0.00000 0.00001 0.00005 0.00005 3.14101 D65 3.13845 0.00000 0.00005 0.00004 0.00009 3.13854 D66 -0.00266 0.00000 0.00005 0.00006 0.00011 -0.00255 D67 0.01663 -0.00001 0.00032 0.00026 0.00058 0.01721 D68 -3.12851 -0.00001 0.00014 -0.00002 0.00012 -3.12839 D69 2.99593 -0.00001 -0.00114 -0.00110 -0.00224 2.99369 D70 -0.14922 -0.00001 -0.00132 -0.00138 -0.00270 -0.15192 D71 -0.01168 0.00000 -0.00010 -0.00032 -0.00042 -0.01209 D72 3.13061 0.00000 -0.00013 -0.00023 -0.00037 3.13024 D73 3.13300 0.00000 0.00005 -0.00007 -0.00002 3.13299 D74 -0.00790 0.00000 0.00002 0.00001 0.00003 -0.00787 D75 -3.13391 0.00000 0.00014 0.00025 0.00040 -3.13351 D76 0.00737 0.00000 0.00009 0.00025 0.00034 0.00771 D77 0.00360 0.00000 -0.00006 -0.00007 -0.00013 0.00347 D78 -3.13831 0.00000 -0.00012 -0.00007 -0.00018 -3.13849 D79 0.00167 0.00001 -0.00017 0.00025 0.00008 0.00175 D80 -3.14070 0.00001 -0.00013 0.00015 0.00002 -3.14068 D81 0.00646 0.00000 0.00002 0.00005 0.00008 0.00654 D82 -3.13782 0.00000 0.00002 -0.00002 0.00000 -3.13782 D83 -3.13429 0.00000 -0.00002 0.00016 0.00014 -3.13415 D84 0.00462 0.00000 -0.00002 0.00008 0.00006 0.00468 D85 0.00041 0.00000 -0.00001 -0.00003 -0.00004 0.00037 D86 -3.14104 0.00000 0.00000 -0.00005 -0.00005 -3.14110 D87 3.14147 0.00000 0.00001 0.00004 0.00005 3.14152 D88 0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 D89 0.00080 0.00000 -0.00002 -0.00005 -0.00007 0.00073 D90 -3.14132 0.00000 0.00001 -0.00002 -0.00001 -3.14133 D91 -3.14093 0.00000 -0.00002 -0.00003 -0.00006 -3.14099 D92 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D93 -0.00044 0.00000 0.00002 0.00005 0.00007 -0.00037 D94 3.14067 0.00000 0.00002 0.00003 0.00005 3.14072 D95 -3.14150 0.00000 -0.00001 0.00002 0.00002 -3.14149 D96 -0.00039 0.00000 -0.00001 0.00000 -0.00001 -0.00040 D97 0.00180 0.00000 0.00006 0.00006 0.00012 0.00192 D98 -3.14144 0.00000 0.00004 0.00004 0.00008 -3.14136 D99 -3.13948 0.00000 0.00012 0.00006 0.00018 -3.13930 D100 0.00047 0.00000 0.00009 0.00004 0.00014 0.00061 D101 -0.00299 0.00000 -0.00002 0.00000 -0.00002 -0.00301 D102 3.13936 0.00000 -0.00006 0.00001 -0.00005 3.13930 D103 3.14025 0.00000 0.00000 0.00002 0.00002 3.14027 D104 -0.00059 0.00000 -0.00004 0.00003 -0.00001 -0.00060 D105 -0.00127 0.00000 -0.00002 -0.00006 -0.00008 -0.00136 D106 -3.14013 0.00000 -0.00002 0.00001 0.00000 -3.14013 D107 3.13956 0.00000 0.00002 -0.00007 -0.00005 3.13951 D108 0.00071 0.00000 0.00003 0.00001 0.00003 0.00074 D109 0.00993 0.00000 0.00036 -0.00007 0.00028 0.01021 D110 -3.13057 0.00000 0.00026 -0.00005 0.00021 -3.13036 D111 3.13674 0.00000 0.00048 -0.00040 0.00008 3.13682 D112 -0.00376 0.00000 0.00038 -0.00038 0.00000 -0.00375 D113 3.13883 0.00000 -0.00011 -0.00001 -0.00011 3.13871 D114 -0.00413 0.00000 -0.00013 -0.00005 -0.00017 -0.00431 D115 -0.00385 0.00000 -0.00001 -0.00003 -0.00004 -0.00388 D116 3.13638 0.00000 -0.00003 -0.00007 -0.00010 3.13628 D117 -3.13865 0.00000 0.00006 0.00003 0.00009 -3.13856 D118 0.00241 0.00000 0.00011 -0.00001 0.00011 0.00251 D119 0.00401 0.00000 -0.00004 0.00005 0.00002 0.00403 D120 -3.13812 0.00000 0.00001 0.00002 0.00003 -3.13809 D121 0.00132 0.00000 0.00004 -0.00001 0.00002 0.00134 D122 -3.14073 0.00000 -0.00001 0.00000 0.00000 -3.14073 D123 -3.13895 0.00000 0.00006 0.00003 0.00009 -3.13886 D124 0.00219 0.00000 0.00001 0.00004 0.00006 0.00225 D125 -0.00462 0.00000 0.00003 0.00008 0.00011 -0.00451 D126 3.13561 0.00000 0.00001 0.00004 0.00005 3.13566 D127 0.00118 0.00000 -0.00002 0.00003 0.00001 0.00119 D128 -3.14150 0.00000 -0.00003 0.00001 -0.00002 -3.14153 D129 -3.13994 0.00000 0.00002 0.00002 0.00004 -3.13991 D130 0.00056 0.00000 0.00001 -0.00001 0.00001 0.00057 D131 -0.00108 0.00000 -0.00002 -0.00001 -0.00003 -0.00111 D132 3.13982 0.00000 0.00002 -0.00001 0.00001 3.13984 D133 -3.14158 0.00000 -0.00001 0.00002 0.00000 -3.14158 D134 -0.00067 0.00000 0.00003 0.00001 0.00005 -0.00063 D135 -0.00156 0.00000 0.00005 -0.00003 0.00002 -0.00154 D136 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D137 3.14072 0.00000 0.00001 -0.00003 -0.00003 3.14069 D138 -0.00032 0.00000 -0.00005 0.00000 -0.00004 -0.00037 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.030250 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy=-2.530415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408134 0.565930 0.018583 2 6 0 -1.340436 -0.833756 -0.019649 3 6 0 -0.089321 -1.458787 -0.100435 4 6 0 1.089197 -0.702519 -0.113996 5 6 0 1.008688 0.696293 -0.095602 6 6 0 -0.239602 1.334183 -0.033547 7 6 0 -2.592164 -1.599523 0.015673 8 7 0 2.311232 -1.399046 -0.181901 9 6 0 -0.354169 2.797800 -0.032218 10 7 0 -3.787030 -1.069096 0.175832 11 6 0 -4.670481 -2.131346 0.145927 12 6 0 -3.970779 -3.349580 -0.041559 13 7 0 -2.642603 -2.976998 -0.117419 14 7 0 0.681049 3.631003 -0.425883 15 6 0 0.224495 4.931530 -0.315698 16 6 0 -1.098128 4.802341 0.176727 17 7 0 -1.424088 3.467933 0.339266 18 6 0 -6.066786 -2.143208 0.269826 19 6 0 -6.717347 -3.369441 0.200317 20 6 0 -6.003854 -4.571328 0.011551 21 6 0 -4.617270 -4.584816 -0.112781 22 6 0 0.810162 6.170187 -0.581892 23 6 0 0.028879 7.296145 -0.335394 24 6 0 -1.286643 7.187752 0.160466 25 6 0 -1.863634 5.950377 0.422112 26 6 0 3.360670 -0.971209 0.442277 27 6 0 4.644379 -1.632436 0.342888 28 6 0 4.815347 -2.791675 -0.466492 29 6 0 6.077758 -3.400780 -0.538165 30 6 0 7.147093 -2.876739 0.175564 31 6 0 6.993415 -1.736236 0.980195 32 6 0 5.751019 -1.128725 1.056841 33 8 0 3.802955 -3.323587 -1.164743 34 1 0 -2.372550 1.055287 0.071675 35 1 0 0.013140 -2.538967 -0.123658 36 1 0 1.926197 1.275134 -0.132101 37 1 0 -1.863705 -3.592886 -0.284668 38 1 0 1.543297 3.340620 -0.858320 39 1 0 -6.609365 -1.214992 0.414783 40 1 0 -7.798477 -3.408122 0.292701 41 1 0 -6.548788 -5.509211 -0.037632 42 1 0 -4.072297 -5.512737 -0.257182 43 1 0 1.823519 6.258391 -0.961776 44 1 0 0.443546 8.280926 -0.528316 45 1 0 -1.858058 8.093416 0.339759 46 1 0 -2.875667 5.860076 0.802396 47 1 0 3.312452 -0.086811 1.090878 48 1 0 6.187042 -4.282155 -1.160839 49 1 0 8.117317 -3.360677 0.108626 50 1 0 7.836478 -1.337565 1.534200 51 1 0 5.610882 -0.245097 1.675076 52 1 0 2.997335 -2.765119 -0.986047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943987 0.0813234 0.0443438 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6001291161 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257743 A.U. after 9 cycles Convg = 0.6051D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011076 -0.000003533 -0.000050784 2 6 0.000003959 -0.000005170 0.000030840 3 6 -0.000007956 0.000011129 -0.000021712 4 6 -0.000029941 0.000014916 -0.000026150 5 6 0.000028510 -0.000013362 0.000049816 6 6 -0.000027432 -0.000001486 0.000020875 7 6 0.000025077 0.000022969 0.000026465 8 7 0.000031017 -0.000006401 -0.000024522 9 6 0.000054237 0.000018082 -0.000025384 10 7 -0.000020336 -0.000011847 -0.000007294 11 6 0.000007777 0.000004187 0.000000677 12 6 0.000011954 0.000011897 0.000002472 13 7 -0.000015026 -0.000045848 -0.000010449 14 7 -0.000034586 -0.000050974 0.000010256 15 6 0.000000109 0.000036962 0.000016429 16 6 0.000025503 -0.000020573 -0.000017100 17 7 -0.000015138 -0.000003600 0.000012641 18 6 -0.000003614 0.000003260 -0.000003052 19 6 -0.000004914 0.000000109 -0.000003003 20 6 0.000004942 -0.000000016 -0.000000327 21 6 -0.000012641 0.000002423 -0.000000742 22 6 0.000006679 0.000000492 -0.000019586 23 6 0.000002844 0.000006374 0.000006528 24 6 -0.000010580 0.000003374 0.000003036 25 6 -0.000008732 -0.000004022 -0.000000952 26 6 -0.000028517 0.000004775 0.000026466 27 6 0.000028181 -0.000005705 0.000004573 28 6 -0.000011605 0.000003099 0.000003859 29 6 -0.000013681 -0.000000648 -0.000000530 30 6 0.000006277 0.000001117 0.000004975 31 6 0.000000574 -0.000005314 0.000003819 32 6 -0.000019520 -0.000001637 -0.000010259 33 8 -0.000002661 -0.000002837 -0.000004097 34 1 0.000002013 -0.000001077 0.000005463 35 1 -0.000001888 -0.000013622 0.000002350 36 1 -0.000000205 0.000027686 0.000006551 37 1 0.000003195 0.000030846 -0.000003712 38 1 -0.000014237 0.000003364 -0.000013999 39 1 -0.000000816 -0.000000507 0.000000802 40 1 0.000000321 0.000001118 -0.000002819 41 1 0.000001309 0.000001079 -0.000000415 42 1 0.000000069 0.000000494 -0.000001604 43 1 -0.000003984 -0.000005755 0.000002652 44 1 0.000003472 -0.000001453 0.000000883 45 1 0.000002593 -0.000002979 -0.000000427 46 1 0.000003980 0.000000631 -0.000000097 47 1 -0.000008878 -0.000005291 -0.000007261 48 1 0.000003431 -0.000000009 0.000001507 49 1 -0.000002453 -0.000001266 -0.000000037 50 1 -0.000000935 0.000001372 0.000001197 51 1 0.000006403 -0.000002382 0.000001989 52 1 0.000024776 0.000005561 0.000009192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054237 RMS 0.000015358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000064353 RMS 0.000010188 Search for a local minimum. Step number 28 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.51D-07 DEPred=-2.53D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 1.52D-02 DXMaxT set to 8.95D-02 ITU= 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00055 0.00246 0.00741 0.01178 0.01244 Eigenvalues --- 0.01670 0.01739 0.01767 0.01788 0.01822 Eigenvalues --- 0.01851 0.01914 0.01916 0.01934 0.01940 Eigenvalues --- 0.01948 0.01974 0.01986 0.02008 0.02022 Eigenvalues --- 0.02026 0.02032 0.02037 0.02042 0.02050 Eigenvalues --- 0.02066 0.02071 0.02072 0.02073 0.02088 Eigenvalues --- 0.02107 0.02110 0.02114 0.02121 0.02134 Eigenvalues --- 0.02154 0.02155 0.02163 0.02170 0.02189 Eigenvalues --- 0.02217 0.02222 0.02259 0.02302 0.02783 Eigenvalues --- 0.03155 0.03508 0.03732 0.08233 0.13512 Eigenvalues --- 0.14661 0.15521 0.15744 0.15920 0.15988 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16024 0.16038 Eigenvalues --- 0.16049 0.16151 0.18864 0.21646 0.21986 Eigenvalues --- 0.21997 0.22284 0.22527 0.22582 0.22624 Eigenvalues --- 0.22854 0.23118 0.23485 0.23759 0.23804 Eigenvalues --- 0.23967 0.24079 0.24559 0.24608 0.24790 Eigenvalues --- 0.24995 0.25050 0.25361 0.26466 0.26641 Eigenvalues --- 0.28906 0.29825 0.32706 0.33387 0.33392 Eigenvalues --- 0.33403 0.33409 0.33416 0.33438 0.33471 Eigenvalues --- 0.33510 0.33549 0.33588 0.33611 0.33650 Eigenvalues --- 0.33666 0.33845 0.34076 0.34420 0.35146 Eigenvalues --- 0.35904 0.37681 0.38256 0.38471 0.39830 Eigenvalues --- 0.40663 0.40718 0.40799 0.41136 0.41284 Eigenvalues --- 0.41646 0.42061 0.42120 0.42185 0.42891 Eigenvalues --- 0.43086 0.44083 0.44487 0.44789 0.44881 Eigenvalues --- 0.45242 0.45619 0.45714 0.46021 0.46463 Eigenvalues --- 0.47188 0.47464 0.47480 0.48075 0.48533 Eigenvalues --- 0.49339 0.49734 0.49850 0.50099 0.53232 Eigenvalues --- 0.56082 0.57753 0.58616 0.69517 0.74945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.01466314D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.37908 -0.78253 -0.24162 -0.17058 -0.18435 Iteration 1 RMS(Cart)= 0.01118625 RMS(Int)= 0.00006612 Iteration 2 RMS(Cart)= 0.00010051 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64910 0.00002 -0.00010 0.00001 -0.00009 2.64901 R2 2.64453 -0.00002 0.00007 0.00000 0.00007 2.64460 R3 2.04614 0.00000 0.00002 -0.00001 0.00001 2.04615 R4 2.64729 -0.00002 0.00008 0.00000 0.00008 2.64737 R5 2.77376 0.00000 0.00002 0.00001 0.00003 2.77380 R6 2.64631 0.00000 0.00002 -0.00001 0.00000 2.64632 R7 2.05088 0.00000 -0.00003 0.00000 -0.00003 2.05084 R8 2.64797 -0.00003 0.00012 0.00000 0.00012 2.64810 R9 2.66118 0.00002 -0.00008 0.00001 -0.00008 2.66111 R10 2.65167 0.00003 -0.00008 -0.00002 -0.00010 2.65157 R11 2.05121 0.00000 -0.00001 0.00000 -0.00001 2.05120 R12 2.77430 0.00002 -0.00012 0.00001 -0.00011 2.77419 R13 2.48893 0.00002 -0.00001 0.00003 0.00003 2.48895 R14 2.61691 -0.00001 0.00003 -0.00002 0.00001 2.61691 R15 2.44496 -0.00002 0.00007 -0.00002 0.00005 2.44500 R16 2.61908 -0.00001 0.00022 0.00003 0.00025 2.61933 R17 2.48684 0.00000 -0.00007 -0.00001 -0.00008 2.48677 R18 2.61149 -0.00001 -0.00006 -0.00007 -0.00013 2.61136 R19 2.67837 0.00000 -0.00002 -0.00001 -0.00002 2.67835 R20 2.64910 0.00000 0.00001 0.00002 0.00003 2.64912 R21 2.61071 0.00000 -0.00001 0.00000 -0.00001 2.61070 R22 2.63807 0.00000 0.00000 0.00002 0.00002 2.63809 R23 1.90288 0.00000 -0.00001 -0.00002 -0.00004 1.90285 R24 2.61299 0.00001 0.00010 0.00006 0.00016 2.61315 R25 1.90365 -0.00002 0.00007 0.00000 0.00007 1.90372 R26 2.67815 -0.00002 0.00004 -0.00003 0.00000 2.67816 R27 2.63760 0.00001 -0.00007 0.00000 -0.00006 2.63753 R28 2.61392 0.00000 -0.00005 -0.00003 -0.00008 2.61383 R29 2.64845 0.00000 -0.00001 0.00001 0.00000 2.64845 R30 2.62645 0.00000 -0.00002 -0.00002 -0.00004 2.62641 R31 2.05015 0.00000 0.00001 0.00000 0.00001 2.05015 R32 2.66528 0.00000 0.00002 0.00002 0.00004 2.66532 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63090 0.00000 0.00000 -0.00002 -0.00001 2.63089 R35 2.05190 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R37 2.63137 0.00000 0.00004 0.00000 0.00003 2.63140 R38 2.05188 0.00000 0.00001 -0.00001 0.00000 2.05189 R39 2.66460 0.00000 -0.00002 0.00002 -0.00001 2.66459 R40 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R41 2.62697 -0.00001 0.00002 -0.00002 0.00000 2.62697 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00001 0.00000 0.00001 2.05015 R44 2.73522 0.00002 -0.00006 0.00001 -0.00005 2.73517 R45 2.07454 0.00000 -0.00002 0.00000 -0.00002 2.07452 R46 2.69123 0.00001 0.00001 0.00002 0.00003 2.69125 R47 2.66452 -0.00001 0.00004 -0.00002 0.00002 2.66454 R48 2.65224 -0.00001 0.00001 -0.00003 -0.00002 2.65222 R49 2.53211 -0.00002 0.00002 0.00001 0.00003 2.53214 R50 2.62359 0.00000 0.00001 0.00002 0.00003 2.62362 R51 2.04971 0.00000 -0.00001 0.00000 -0.00001 2.04970 R52 2.65357 0.00000 -0.00002 -0.00002 -0.00004 2.65353 R53 2.05278 0.00000 0.00001 0.00000 0.00001 2.05279 R54 2.61745 0.00001 -0.00001 0.00002 0.00001 2.61746 R55 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R56 2.05507 0.00000 0.00002 0.00000 0.00001 2.05509 R57 1.88295 -0.00002 0.00005 -0.00005 0.00000 1.88295 A1 2.10226 0.00000 0.00008 0.00005 0.00013 2.10239 A2 2.08933 -0.00001 -0.00001 -0.00005 -0.00005 2.08928 A3 2.09146 0.00000 -0.00008 0.00000 -0.00008 2.09138 A4 2.08310 -0.00001 -0.00007 -0.00007 -0.00015 2.08295 A5 2.07039 0.00000 -0.00014 -0.00010 -0.00025 2.07014 A6 2.12967 0.00001 0.00022 0.00017 0.00039 2.13006 A7 2.10739 0.00000 0.00003 0.00002 0.00005 2.10744 A8 2.12895 0.00000 0.00026 0.00013 0.00039 2.12934 A9 2.04637 0.00000 -0.00026 -0.00013 -0.00039 2.04599 A10 2.08361 0.00001 -0.00002 0.00004 0.00001 2.08362 A11 2.05291 0.00001 -0.00011 -0.00005 -0.00016 2.05275 A12 2.14628 -0.00001 0.00013 0.00001 0.00014 2.14642 A13 2.10075 -0.00001 -0.00002 -0.00005 -0.00006 2.10069 A14 2.07526 0.00000 -0.00007 0.00003 -0.00004 2.07522 A15 2.10717 0.00001 0.00008 0.00002 0.00010 2.10727 A16 2.08852 0.00000 -0.00001 0.00001 0.00000 2.08853 A17 2.07385 -0.00005 0.00011 -0.00015 -0.00004 2.07382 A18 2.12078 0.00005 -0.00010 0.00013 0.00004 2.12081 A19 2.17301 -0.00001 -0.00011 -0.00013 -0.00024 2.17277 A20 2.15040 0.00001 0.00019 0.00018 0.00036 2.15076 A21 1.95977 0.00000 -0.00008 -0.00005 -0.00012 1.95965 A22 2.11420 -0.00001 0.00008 0.00003 0.00011 2.11431 A23 2.14218 0.00006 -0.00026 0.00013 -0.00013 2.14205 A24 2.17898 -0.00006 0.00023 -0.00012 0.00011 2.17908 A25 1.96202 -0.00001 0.00003 -0.00001 0.00002 1.96204 A26 1.84187 0.00000 0.00008 0.00003 0.00011 1.84198 A27 1.92618 0.00000 -0.00003 0.00000 -0.00003 1.92615 A28 2.26705 0.00000 0.00006 0.00000 0.00006 2.26712 A29 2.08995 0.00000 -0.00003 0.00000 -0.00003 2.08992 A30 1.82355 0.00000 0.00001 -0.00001 0.00000 1.82355 A31 2.13965 -0.00001 0.00006 0.00000 0.00006 2.13972 A32 2.31998 0.00001 -0.00007 0.00001 -0.00006 2.31992 A33 1.87339 0.00000 0.00002 0.00003 0.00005 1.87344 A34 2.20953 -0.00001 0.00033 0.00015 0.00046 2.20999 A35 2.19915 0.00000 -0.00015 0.00000 -0.00017 2.19897 A36 1.87148 0.00000 -0.00014 -0.00003 -0.00018 1.87130 A37 2.19934 0.00001 -0.00042 -0.00006 -0.00050 2.19884 A38 2.19931 -0.00001 -0.00031 -0.00016 -0.00049 2.19882 A39 1.82357 0.00000 0.00005 0.00001 0.00007 1.82364 A40 2.31984 0.00001 -0.00013 -0.00002 -0.00015 2.31969 A41 2.13976 -0.00001 0.00008 0.00000 0.00008 2.13984 A42 1.92697 0.00000 -0.00001 0.00000 -0.00001 1.92696 A43 2.08968 0.00001 -0.00009 0.00002 -0.00007 2.08961 A44 2.26653 -0.00001 0.00009 -0.00001 0.00008 2.26661 A45 1.84055 0.00001 0.00005 0.00003 0.00007 1.84062 A46 2.05926 0.00000 -0.00001 0.00000 -0.00001 2.05925 A47 2.09754 0.00000 -0.00002 0.00000 -0.00002 2.09752 A48 2.12639 0.00000 0.00002 0.00001 0.00003 2.12642 A49 2.11968 0.00000 0.00003 0.00000 0.00003 2.11972 A50 2.08663 0.00000 0.00004 0.00002 0.00006 2.08668 A51 2.07687 0.00000 -0.00007 -0.00002 -0.00009 2.07679 A52 2.12239 0.00000 -0.00001 0.00000 -0.00001 2.12238 A53 2.08087 0.00000 -0.00006 -0.00003 -0.00009 2.08078 A54 2.07993 0.00000 0.00007 0.00003 0.00009 2.08003 A55 2.03543 0.00000 -0.00004 -0.00001 -0.00005 2.03539 A56 2.13004 0.00000 0.00001 -0.00002 -0.00002 2.13002 A57 2.11771 0.00000 0.00003 0.00003 0.00006 2.11777 A58 2.03577 0.00000 0.00000 -0.00001 -0.00001 2.03576 A59 2.12989 0.00000 -0.00002 -0.00001 -0.00004 2.12985 A60 2.11752 0.00000 0.00002 0.00003 0.00005 2.11757 A61 2.12182 0.00000 -0.00005 0.00001 -0.00004 2.12178 A62 2.08019 0.00000 0.00009 0.00001 0.00010 2.08030 A63 2.08117 0.00000 -0.00004 -0.00002 -0.00006 2.08111 A64 2.11982 0.00000 0.00004 -0.00001 0.00003 2.11985 A65 2.07710 0.00000 0.00000 -0.00002 -0.00001 2.07709 A66 2.08627 0.00000 -0.00004 0.00002 -0.00002 2.08625 A67 2.05949 0.00000 0.00002 -0.00001 0.00001 2.05950 A68 2.09753 0.00000 0.00002 0.00000 0.00002 2.09755 A69 2.12616 0.00000 -0.00004 0.00001 -0.00003 2.12613 A70 2.13553 0.00002 -0.00006 0.00001 -0.00005 2.13548 A71 2.11274 -0.00002 0.00013 0.00001 0.00014 2.11287 A72 2.03482 0.00000 -0.00008 -0.00001 -0.00009 2.03473 A73 2.11456 0.00001 0.00001 0.00002 0.00003 2.11459 A74 2.09222 -0.00001 0.00004 -0.00001 0.00003 2.09225 A75 2.07641 0.00000 -0.00005 -0.00001 -0.00006 2.07635 A76 2.08320 0.00000 0.00002 0.00001 0.00003 2.08323 A77 2.12773 0.00001 -0.00006 0.00001 -0.00005 2.12768 A78 2.07226 -0.00001 0.00004 -0.00002 0.00002 2.07228 A79 2.09755 0.00000 -0.00001 -0.00001 -0.00002 2.09753 A80 2.06303 0.00000 -0.00004 0.00001 -0.00002 2.06300 A81 2.12261 0.00000 0.00005 -0.00001 0.00004 2.12265 A82 2.11397 0.00000 0.00002 0.00000 0.00002 2.11399 A83 2.08070 0.00000 -0.00002 -0.00002 -0.00005 2.08066 A84 2.08851 0.00000 0.00000 0.00002 0.00003 2.08854 A85 2.07843 0.00000 -0.00003 0.00001 -0.00003 2.07841 A86 2.10147 0.00000 0.00002 0.00002 0.00004 2.10150 A87 2.10329 0.00000 0.00001 -0.00002 -0.00001 2.10328 A88 2.11681 0.00000 0.00005 0.00000 0.00005 2.11686 A89 2.06802 0.00001 -0.00009 0.00002 -0.00007 2.06795 A90 2.09836 0.00000 0.00004 -0.00002 0.00002 2.09838 A91 1.87018 -0.00002 0.00005 0.00003 0.00007 1.87025 D1 0.00844 0.00000 -0.00020 -0.00051 -0.00071 0.00773 D2 -3.12462 -0.00001 0.00007 -0.00044 -0.00037 -3.12499 D3 3.13165 0.00000 -0.00033 -0.00031 -0.00064 3.13101 D4 -0.00141 0.00000 -0.00006 -0.00024 -0.00030 -0.00171 D5 -0.02390 0.00000 -0.00006 0.00013 0.00007 -0.02383 D6 3.10954 0.00001 0.00000 0.00036 0.00037 3.10991 D7 3.13610 0.00000 0.00007 -0.00007 0.00000 3.13610 D8 -0.01365 0.00000 0.00014 0.00016 0.00030 -0.01334 D9 0.02422 0.00000 0.00038 0.00048 0.00086 0.02508 D10 3.13194 0.00001 0.00139 0.00152 0.00292 3.13486 D11 -3.12621 0.00001 0.00010 0.00041 0.00050 -3.12571 D12 -0.01849 0.00001 0.00111 0.00145 0.00256 -0.01593 D13 -0.08720 0.00002 0.01014 0.00764 0.01779 -0.06942 D14 3.05479 0.00001 0.01012 0.00770 0.01782 3.07261 D15 3.06317 0.00001 0.01042 0.00772 0.01814 3.08130 D16 -0.07803 0.00001 0.01040 0.00778 0.01817 -0.05985 D17 -0.04086 0.00000 -0.00030 -0.00008 -0.00037 -0.04123 D18 3.12959 0.00000 -0.00022 0.00007 -0.00015 3.12944 D19 3.13305 0.00000 -0.00127 -0.00107 -0.00235 3.13070 D20 0.02032 0.00000 -0.00120 -0.00093 -0.00213 0.01819 D21 0.02507 -0.00001 0.00003 -0.00031 -0.00028 0.02479 D22 -3.11442 -0.00001 0.00056 -0.00030 0.00026 -3.11416 D23 3.13619 -0.00001 -0.00005 -0.00047 -0.00052 3.13567 D24 -0.00331 -0.00002 0.00048 -0.00046 0.00002 -0.00328 D25 -2.52059 0.00000 -0.00049 -0.00006 -0.00055 -2.52115 D26 0.65098 0.00000 -0.00041 0.00009 -0.00032 0.65065 D27 0.00699 0.00000 0.00015 0.00028 0.00043 0.00742 D28 -3.12622 0.00000 0.00008 0.00005 0.00012 -3.12610 D29 -3.13673 0.00001 -0.00040 0.00027 -0.00013 -3.13686 D30 0.01324 0.00001 -0.00047 0.00003 -0.00043 0.01281 D31 -2.83956 0.00002 -0.00254 -0.00072 -0.00325 -2.84281 D32 0.30743 0.00001 -0.00180 -0.00022 -0.00202 0.30541 D33 0.29373 0.00002 -0.00247 -0.00048 -0.00295 0.29078 D34 -2.84247 0.00001 -0.00172 0.00001 -0.00171 -2.84418 D35 3.13971 0.00000 0.00008 0.00029 0.00037 3.14008 D36 -0.00225 0.00000 0.00010 0.00024 0.00034 -0.00191 D37 -3.13741 -0.00001 -0.00023 -0.00048 -0.00071 -3.13812 D38 -0.04433 0.00001 0.00393 0.00330 0.00724 -0.03710 D39 0.00454 -0.00001 -0.00025 -0.00043 -0.00068 0.00386 D40 3.09761 0.00001 0.00391 0.00336 0.00727 3.10488 D41 -3.09231 0.00000 0.00003 -0.00009 -0.00006 -3.09237 D42 0.06492 -0.00001 0.00037 -0.00005 0.00032 0.06525 D43 3.12866 0.00001 -0.00051 0.00018 -0.00032 3.12834 D44 0.15219 0.00000 0.00512 0.00178 0.00690 0.15908 D45 -0.01772 0.00002 -0.00117 -0.00025 -0.00142 -0.01914 D46 -2.99419 0.00001 0.00446 0.00134 0.00580 -2.98839 D47 -3.13676 -0.00001 0.00006 -0.00012 -0.00006 -3.13682 D48 0.00974 -0.00001 0.00073 0.00032 0.00106 0.01080 D49 -0.00085 0.00000 0.00009 0.00003 0.00012 -0.00073 D50 3.14052 0.00000 0.00015 -0.00003 0.00012 3.14064 D51 0.00350 0.00000 -0.00024 -0.00028 -0.00052 0.00298 D52 -3.13958 0.00000 -0.00016 -0.00026 -0.00042 -3.14000 D53 -3.13790 0.00000 -0.00029 -0.00022 -0.00051 -3.13841 D54 0.00221 0.00000 -0.00021 -0.00021 -0.00042 0.00179 D55 3.14006 0.00000 0.00015 0.00022 0.00037 3.14042 D56 -0.00109 0.00000 0.00001 0.00015 0.00016 -0.00093 D57 -0.00177 0.00000 0.00021 0.00015 0.00036 -0.00141 D58 3.14026 0.00000 0.00007 0.00008 0.00015 3.14042 D59 -0.00466 0.00000 0.00028 0.00041 0.00069 -0.00397 D60 -3.09810 -0.00001 -0.00387 -0.00335 -0.00721 -3.10531 D61 3.13865 0.00000 0.00020 0.00039 0.00058 3.13923 D62 0.04520 -0.00001 -0.00395 -0.00337 -0.00732 0.03788 D63 -0.00109 0.00000 0.00005 0.00011 0.00016 -0.00093 D64 3.14101 0.00000 0.00008 0.00008 0.00016 3.14117 D65 3.13854 0.00000 0.00015 0.00013 0.00028 3.13882 D66 -0.00255 0.00000 0.00018 0.00010 0.00028 -0.00227 D67 0.01721 -0.00002 0.00104 0.00007 0.00111 0.01832 D68 -3.12839 -0.00001 0.00028 -0.00010 0.00018 -3.12821 D69 2.99369 0.00000 -0.00459 -0.00152 -0.00611 2.98758 D70 -0.15192 0.00000 -0.00536 -0.00168 -0.00704 -0.15896 D71 -0.01209 0.00001 -0.00065 0.00013 -0.00052 -0.01262 D72 3.13024 0.00001 -0.00063 -0.00006 -0.00069 3.12955 D73 3.13299 0.00000 0.00002 0.00027 0.00029 3.13327 D74 -0.00787 0.00000 0.00004 0.00008 0.00012 -0.00775 D75 -3.13351 0.00000 0.00067 0.00015 0.00082 -3.13268 D76 0.00771 0.00000 0.00056 0.00019 0.00075 0.00846 D77 0.00347 0.00000 -0.00021 -0.00004 -0.00024 0.00323 D78 -3.13849 0.00000 -0.00032 0.00000 -0.00032 -3.13881 D79 0.00175 0.00000 -0.00004 -0.00028 -0.00031 0.00144 D80 -3.14068 0.00001 -0.00006 -0.00006 -0.00012 -3.14080 D81 0.00654 0.00000 0.00014 -0.00006 0.00008 0.00662 D82 -3.13782 0.00000 0.00004 0.00006 0.00010 -3.13773 D83 -3.13415 -0.00001 0.00016 -0.00029 -0.00013 -3.13428 D84 0.00468 0.00000 0.00006 -0.00017 -0.00011 0.00456 D85 0.00037 0.00000 -0.00006 0.00000 -0.00007 0.00030 D86 -3.14110 0.00000 -0.00008 -0.00005 -0.00012 -3.14122 D87 3.14152 0.00000 0.00008 0.00006 0.00014 -3.14153 D88 0.00005 0.00000 0.00006 0.00002 0.00008 0.00013 D89 0.00073 0.00000 -0.00010 -0.00009 -0.00019 0.00053 D90 -3.14133 0.00000 -0.00001 -0.00005 -0.00006 -3.14139 D91 -3.14099 0.00000 -0.00008 -0.00005 -0.00014 -3.14112 D92 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D93 -0.00037 0.00000 0.00011 0.00004 0.00015 -0.00022 D94 3.14072 0.00000 0.00007 0.00007 0.00014 3.14087 D95 -3.14149 0.00000 0.00002 -0.00001 0.00001 -3.14148 D96 -0.00040 0.00000 -0.00002 0.00003 0.00001 -0.00039 D97 0.00192 0.00000 0.00021 -0.00002 0.00018 0.00210 D98 -3.14136 0.00000 0.00014 0.00002 0.00016 -3.14120 D99 -3.13930 -0.00001 0.00032 -0.00006 0.00026 -3.13904 D100 0.00061 0.00000 0.00026 -0.00002 0.00023 0.00084 D101 -0.00301 0.00000 -0.00004 0.00004 0.00000 -0.00301 D102 3.13930 0.00000 -0.00012 -0.00001 -0.00013 3.13917 D103 3.14027 0.00000 0.00002 0.00000 0.00003 3.14029 D104 -0.00060 0.00000 -0.00006 -0.00005 -0.00011 -0.00071 D105 -0.00136 0.00000 -0.00014 0.00000 -0.00014 -0.00149 D106 -3.14013 0.00000 -0.00003 -0.00012 -0.00015 -3.14029 D107 3.13951 0.00000 -0.00005 0.00005 0.00000 3.13951 D108 0.00074 0.00000 0.00005 -0.00007 -0.00002 0.00072 D109 0.01021 -0.00001 0.00058 -0.00010 0.00048 0.01070 D110 -3.13036 -0.00001 0.00041 -0.00007 0.00034 -3.13002 D111 3.13682 0.00000 0.00025 -0.00014 0.00011 3.13694 D112 -0.00375 0.00000 0.00008 -0.00011 -0.00003 -0.00378 D113 3.13871 0.00000 -0.00021 0.00008 -0.00013 3.13859 D114 -0.00431 0.00000 -0.00030 0.00007 -0.00023 -0.00454 D115 -0.00388 0.00000 -0.00004 0.00005 0.00001 -0.00387 D116 3.13628 0.00000 -0.00013 0.00004 -0.00009 3.13619 D117 -3.13856 0.00000 0.00018 -0.00005 0.00013 -3.13843 D118 0.00251 0.00000 0.00022 -0.00006 0.00015 0.00267 D119 0.00403 0.00000 0.00001 -0.00001 -0.00001 0.00402 D120 -3.13809 0.00000 0.00005 -0.00003 0.00001 -3.13807 D121 0.00134 0.00000 0.00003 -0.00005 -0.00002 0.00133 D122 -3.14073 0.00000 -0.00002 0.00000 -0.00002 -3.14075 D123 -3.13886 0.00000 0.00012 -0.00003 0.00008 -3.13878 D124 0.00225 0.00000 0.00007 0.00002 0.00009 0.00233 D125 -0.00451 0.00000 0.00025 0.00016 0.00041 -0.00410 D126 3.13566 0.00000 0.00016 0.00014 0.00030 3.13597 D127 0.00119 0.00000 0.00002 0.00000 0.00002 0.00121 D128 -3.14153 0.00000 -0.00003 0.00003 0.00000 -3.14152 D129 -3.13991 0.00000 0.00006 -0.00005 0.00002 -3.13989 D130 0.00057 0.00000 0.00001 -0.00001 0.00000 0.00057 D131 -0.00111 0.00000 -0.00005 0.00004 -0.00001 -0.00112 D132 3.13984 0.00000 0.00004 0.00002 0.00006 3.13990 D133 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D134 -0.00063 0.00000 0.00009 -0.00001 0.00008 -0.00055 D135 -0.00154 0.00000 0.00004 -0.00003 0.00001 -0.00153 D136 3.14058 0.00000 -0.00001 -0.00001 -0.00002 3.14056 D137 3.14069 0.00000 -0.00005 -0.00002 -0.00007 3.14063 D138 -0.00037 0.00000 -0.00010 0.00000 -0.00009 -0.00046 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.086452 0.001800 NO RMS Displacement 0.011192 0.001200 NO Predicted change in Energy=-6.286378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408491 0.564100 0.017495 2 6 0 -1.339265 -0.835454 -0.021080 3 6 0 -0.087351 -1.458927 -0.102319 4 6 0 1.090306 -0.701299 -0.114948 5 6 0 1.008203 0.697473 -0.095607 6 6 0 -0.240837 1.333804 -0.033878 7 6 0 -2.590363 -1.602299 0.013943 8 7 0 2.313004 -1.396546 -0.183195 9 6 0 -0.357205 2.797219 -0.031722 10 7 0 -3.787200 -1.070852 0.154982 11 6 0 -4.669343 -2.134300 0.133209 12 6 0 -3.966809 -3.354513 -0.029030 13 7 0 -2.638390 -2.981664 -0.098957 14 7 0 0.678563 3.631960 -0.421125 15 6 0 0.219798 4.931874 -0.311828 16 6 0 -1.103950 4.800735 0.177051 17 7 0 -1.428694 3.465858 0.337783 18 6 0 -6.066742 -2.145791 0.244311 19 6 0 -6.715397 -3.373688 0.188054 20 6 0 -5.999016 -4.577614 0.024762 21 6 0 -4.611355 -4.591479 -0.086776 22 6 0 0.804849 6.171362 -0.575322 23 6 0 0.021634 7.296267 -0.330054 24 6 0 -1.295068 7.185957 0.162231 25 6 0 -1.871340 5.947731 0.421416 26 6 0 3.362142 -0.968006 0.441053 27 6 0 4.646374 -1.628097 0.341250 28 6 0 4.818405 -2.786552 -0.469053 29 6 0 6.081341 -3.394481 -0.541222 30 6 0 7.150225 -2.870032 0.172915 31 6 0 6.995556 -1.730324 0.978446 32 6 0 5.752609 -1.123993 1.055574 33 8 0 3.806416 -3.318855 -1.167625 34 1 0 -2.373488 1.052350 0.070334 35 1 0 0.016718 -2.538868 -0.128532 36 1 0 1.925074 1.277339 -0.131639 37 1 0 -1.857042 -3.600073 -0.243870 38 1 0 1.540168 3.342939 -0.855833 39 1 0 -6.611526 -1.216029 0.369803 40 1 0 -7.797291 -3.412219 0.271104 41 1 0 -6.542643 -5.516716 -0.014652 42 1 0 -4.064119 -5.520892 -0.211696 43 1 0 1.819198 6.260946 -0.952226 44 1 0 0.435611 8.281705 -0.521083 45 1 0 -1.867962 8.090829 0.340809 46 1 0 -2.884234 5.856032 0.799079 47 1 0 3.313269 -0.084130 1.090298 48 1 0 6.191366 -4.275265 -1.164592 49 1 0 8.120867 -3.353084 0.105560 50 1 0 7.838268 -1.331282 1.532714 51 1 0 5.611644 -0.240984 1.674517 52 1 0 3.000352 -2.761090 -0.988749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944162 0.0813184 0.0443404 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6093984305 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257799 A.U. after 10 cycles Convg = 0.5291D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028188 -0.000010521 -0.000113391 2 6 0.000026303 -0.000018295 0.000073208 3 6 -0.000022250 0.000023956 -0.000042541 4 6 -0.000064241 0.000045669 -0.000067431 5 6 0.000070969 -0.000026985 0.000122720 6 6 -0.000084364 -0.000006657 0.000044992 7 6 0.000045305 0.000033351 0.000057518 8 7 0.000071561 -0.000022651 -0.000055829 9 6 0.000149930 0.000059536 -0.000067645 10 7 -0.000030467 -0.000007790 -0.000027818 11 6 -0.000004395 0.000000069 0.000020468 12 6 0.000036342 0.000011661 0.000009480 13 7 -0.000033915 -0.000066670 -0.000019647 14 7 -0.000133060 -0.000169385 0.000013208 15 6 0.000023414 0.000076813 0.000058915 16 6 0.000067623 -0.000012573 -0.000069791 17 7 -0.000059767 -0.000014584 0.000043558 18 6 0.000006097 0.000007036 -0.000017391 19 6 -0.000011190 -0.000003367 0.000016405 20 6 -0.000001736 -0.000000485 -0.000013415 21 6 -0.000020283 0.000010362 -0.000009060 22 6 0.000002123 -0.000008913 -0.000040841 23 6 -0.000008633 0.000005607 0.000012756 24 6 -0.000005332 0.000003370 -0.000002850 25 6 -0.000021172 0.000003650 0.000011228 26 6 -0.000061465 0.000020884 0.000061799 27 6 0.000070120 -0.000020322 0.000015641 28 6 -0.000055423 0.000004244 0.000002650 29 6 -0.000008829 0.000008250 -0.000009072 30 6 0.000007300 -0.000014985 0.000030107 31 6 -0.000010762 -0.000002676 -0.000008403 32 6 -0.000034193 0.000001206 -0.000024042 33 8 0.000026871 -0.000011987 -0.000002549 34 1 0.000004216 -0.000001986 0.000011554 35 1 -0.000015335 -0.000024391 0.000011828 36 1 -0.000001853 0.000043959 0.000003479 37 1 0.000015179 0.000043967 -0.000013150 38 1 -0.000001252 0.000059571 -0.000016654 39 1 -0.000003893 -0.000002156 0.000004215 40 1 0.000000764 0.000001652 -0.000010241 41 1 0.000009120 -0.000000050 0.000004428 42 1 -0.000002754 -0.000001580 0.000000193 43 1 -0.000007443 -0.000010413 -0.000001094 44 1 0.000012278 -0.000001318 0.000003956 45 1 0.000001499 -0.000005541 -0.000000037 46 1 0.000006782 -0.000000772 0.000000762 47 1 -0.000022338 -0.000015784 -0.000023724 48 1 0.000007812 -0.000001193 0.000004255 49 1 -0.000003635 0.000000103 -0.000004296 50 1 0.000000204 0.000003705 0.000004218 51 1 0.000013564 -0.000005022 0.000003478 52 1 0.000026415 0.000020433 0.000013894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169385 RMS 0.000038329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086588 RMS 0.000019002 Search for a local minimum. Step number 29 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.62D-07 DEPred=-6.29D-07 R= 8.93D-01 Trust test= 8.93D-01 RLast= 4.17D-02 DXMaxT set to 8.95D-02 ITU= 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00022 0.00235 0.00743 0.01187 0.01352 Eigenvalues --- 0.01654 0.01742 0.01767 0.01788 0.01824 Eigenvalues --- 0.01850 0.01915 0.01916 0.01938 0.01940 Eigenvalues --- 0.01950 0.01980 0.01988 0.02009 0.02022 Eigenvalues --- 0.02025 0.02033 0.02038 0.02042 0.02050 Eigenvalues --- 0.02069 0.02072 0.02073 0.02073 0.02088 Eigenvalues --- 0.02108 0.02110 0.02114 0.02121 0.02134 Eigenvalues --- 0.02154 0.02155 0.02164 0.02171 0.02202 Eigenvalues --- 0.02219 0.02232 0.02282 0.02345 0.02812 Eigenvalues --- 0.03166 0.03477 0.03822 0.08492 0.13563 Eigenvalues --- 0.14706 0.15716 0.15769 0.15915 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16025 0.16042 Eigenvalues --- 0.16062 0.16359 0.18903 0.21665 0.21980 Eigenvalues --- 0.21998 0.22365 0.22542 0.22582 0.22644 Eigenvalues --- 0.22858 0.23185 0.23497 0.23742 0.23800 Eigenvalues --- 0.24020 0.24122 0.24594 0.24672 0.24944 Eigenvalues --- 0.24994 0.25052 0.25436 0.26644 0.27007 Eigenvalues --- 0.28939 0.29322 0.32270 0.33387 0.33392 Eigenvalues --- 0.33403 0.33409 0.33416 0.33438 0.33470 Eigenvalues --- 0.33513 0.33548 0.33587 0.33610 0.33647 Eigenvalues --- 0.33650 0.33839 0.34079 0.34363 0.35109 Eigenvalues --- 0.35936 0.37526 0.38258 0.38540 0.39830 Eigenvalues --- 0.40661 0.40732 0.40776 0.41097 0.41368 Eigenvalues --- 0.41681 0.42060 0.42140 0.42225 0.42892 Eigenvalues --- 0.43180 0.44356 0.44453 0.44790 0.44920 Eigenvalues --- 0.45282 0.45660 0.45748 0.46052 0.46482 Eigenvalues --- 0.47279 0.47466 0.47485 0.48155 0.48559 Eigenvalues --- 0.49359 0.49824 0.50081 0.51251 0.53341 Eigenvalues --- 0.56282 0.57735 0.59001 0.71582 0.75013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.98836060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13241 1.92131 -2.15092 -0.11686 0.21406 Iteration 1 RMS(Cart)= 0.01821987 RMS(Int)= 0.00017771 Iteration 2 RMS(Cart)= 0.00027148 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64901 0.00006 -0.00012 0.00001 -0.00010 2.64891 R2 2.64460 -0.00004 0.00006 0.00003 0.00009 2.64469 R3 2.04615 -0.00001 0.00003 -0.00003 0.00000 2.04615 R4 2.64737 -0.00005 0.00012 -0.00002 0.00010 2.64747 R5 2.77380 0.00000 0.00003 0.00002 0.00005 2.77384 R6 2.64632 -0.00001 0.00002 -0.00003 0.00000 2.64631 R7 2.05084 0.00001 -0.00004 0.00001 -0.00003 2.05081 R8 2.64810 -0.00007 0.00013 0.00003 0.00016 2.64826 R9 2.66111 0.00003 -0.00004 -0.00006 -0.00010 2.66101 R10 2.65157 0.00006 -0.00009 -0.00006 -0.00015 2.65142 R11 2.05120 -0.00001 -0.00002 0.00000 -0.00002 2.05118 R12 2.77419 0.00005 -0.00015 0.00002 -0.00013 2.77405 R13 2.48895 0.00003 0.00000 0.00006 0.00006 2.48901 R14 2.61691 -0.00003 0.00003 -0.00005 -0.00001 2.61690 R15 2.44500 -0.00006 0.00008 -0.00003 0.00004 2.44505 R16 2.61933 -0.00005 0.00028 0.00006 0.00034 2.61967 R17 2.48677 0.00002 -0.00009 -0.00001 -0.00011 2.48666 R18 2.61136 0.00000 -0.00009 -0.00011 -0.00021 2.61115 R19 2.67835 0.00000 -0.00002 -0.00001 -0.00003 2.67831 R20 2.64912 0.00000 0.00002 0.00002 0.00004 2.64916 R21 2.61070 -0.00001 -0.00002 0.00000 -0.00002 2.61068 R22 2.63809 0.00000 0.00002 0.00001 0.00003 2.63811 R23 1.90285 0.00000 -0.00002 -0.00004 -0.00007 1.90278 R24 2.61315 -0.00001 0.00013 0.00012 0.00026 2.61341 R25 1.90372 -0.00003 0.00009 -0.00001 0.00008 1.90381 R26 2.67816 -0.00003 0.00003 -0.00004 -0.00002 2.67814 R27 2.63753 0.00003 -0.00008 -0.00001 -0.00008 2.63745 R28 2.61383 0.00003 -0.00008 -0.00004 -0.00012 2.61371 R29 2.64845 0.00000 0.00000 0.00001 0.00000 2.64845 R30 2.62641 0.00000 -0.00003 -0.00003 -0.00006 2.62635 R31 2.05015 0.00000 0.00001 0.00000 0.00001 2.05016 R32 2.66532 0.00000 0.00004 0.00003 0.00007 2.66539 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63089 0.00000 -0.00001 -0.00002 -0.00002 2.63086 R35 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05189 R36 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R37 2.63140 -0.00001 0.00003 0.00001 0.00004 2.63145 R38 2.05189 0.00000 0.00001 -0.00001 0.00000 2.05189 R39 2.66459 0.00000 -0.00001 0.00000 -0.00001 2.66458 R40 2.05186 0.00000 0.00000 0.00000 -0.00001 2.05185 R41 2.62697 0.00000 0.00001 -0.00002 -0.00001 2.62696 R42 2.05180 0.00000 0.00001 -0.00001 0.00000 2.05180 R43 2.05015 -0.00001 0.00002 -0.00001 0.00001 2.05016 R44 2.73517 0.00005 -0.00004 -0.00002 -0.00006 2.73511 R45 2.07452 0.00001 -0.00003 0.00000 -0.00003 2.07450 R46 2.69125 0.00001 0.00001 0.00004 0.00005 2.69130 R47 2.66454 -0.00001 0.00004 -0.00003 0.00001 2.66454 R48 2.65222 0.00000 -0.00001 -0.00004 -0.00004 2.65218 R49 2.53214 -0.00004 0.00003 0.00001 0.00005 2.53219 R50 2.62362 -0.00001 0.00003 0.00002 0.00005 2.62367 R51 2.04970 0.00000 -0.00001 -0.00001 -0.00002 2.04968 R52 2.65353 0.00001 -0.00003 -0.00003 -0.00006 2.65347 R53 2.05279 -0.00001 0.00002 -0.00001 0.00001 2.05280 R54 2.61746 0.00000 0.00000 0.00002 0.00002 2.61748 R55 2.04982 0.00000 0.00000 -0.00001 -0.00001 2.04981 R56 2.05509 -0.00001 0.00002 0.00000 0.00002 2.05510 R57 1.88295 -0.00003 0.00002 -0.00005 -0.00003 1.88291 A1 2.10239 -0.00001 0.00011 0.00008 0.00019 2.10258 A2 2.08928 0.00000 -0.00002 -0.00008 -0.00010 2.08918 A3 2.09138 0.00001 -0.00009 0.00000 -0.00009 2.09129 A4 2.08295 0.00000 -0.00012 -0.00011 -0.00023 2.08272 A5 2.07014 0.00002 -0.00022 -0.00014 -0.00036 2.06978 A6 2.13006 -0.00002 0.00034 0.00025 0.00059 2.13065 A7 2.10744 0.00000 0.00006 0.00002 0.00009 2.10753 A8 2.12934 -0.00002 0.00035 0.00024 0.00058 2.12993 A9 2.04599 0.00001 -0.00037 -0.00021 -0.00058 2.04540 A10 2.08362 0.00002 -0.00004 0.00008 0.00004 2.08366 A11 2.05275 0.00003 -0.00014 -0.00012 -0.00026 2.05249 A12 2.14642 -0.00005 0.00017 0.00004 0.00021 2.14663 A13 2.10069 0.00000 -0.00003 -0.00009 -0.00012 2.10057 A14 2.07522 0.00000 -0.00006 0.00007 0.00001 2.07523 A15 2.10727 0.00000 0.00009 0.00002 0.00011 2.10739 A16 2.08853 -0.00001 0.00001 0.00001 0.00002 2.08855 A17 2.07382 -0.00005 0.00004 -0.00015 -0.00010 2.07372 A18 2.12081 0.00006 -0.00005 0.00014 0.00008 2.12090 A19 2.17277 0.00000 -0.00021 -0.00017 -0.00038 2.17240 A20 2.15076 0.00000 0.00030 0.00026 0.00056 2.15132 A21 1.95965 0.00000 -0.00010 -0.00009 -0.00018 1.95947 A22 2.11431 -0.00004 0.00016 0.00002 0.00019 2.11450 A23 2.14205 0.00009 -0.00025 0.00011 -0.00015 2.14190 A24 2.17908 -0.00008 0.00018 -0.00009 0.00009 2.17917 A25 1.96204 -0.00001 0.00006 -0.00002 0.00005 1.96209 A26 1.84198 -0.00001 0.00008 0.00008 0.00017 1.84215 A27 1.92615 0.00000 -0.00002 -0.00003 -0.00005 1.92611 A28 2.26712 -0.00001 0.00006 0.00002 0.00008 2.26720 A29 2.08992 0.00001 -0.00005 0.00001 -0.00004 2.08988 A30 1.82355 0.00000 0.00000 0.00000 0.00001 1.82355 A31 2.13972 -0.00002 0.00008 0.00000 0.00008 2.13979 A32 2.31992 0.00002 -0.00008 0.00000 -0.00008 2.31984 A33 1.87344 0.00001 0.00004 0.00005 0.00006 1.87350 A34 2.20999 -0.00002 0.00044 0.00026 0.00064 2.21063 A35 2.19897 0.00002 -0.00019 -0.00002 -0.00027 2.19870 A36 1.87130 0.00002 -0.00020 -0.00006 -0.00028 1.87102 A37 2.19884 0.00000 -0.00054 -0.00021 -0.00080 2.19804 A38 2.19882 -0.00001 -0.00045 -0.00029 -0.00078 2.19804 A39 1.82364 0.00000 0.00007 0.00003 0.00011 1.82375 A40 2.31969 0.00002 -0.00017 -0.00003 -0.00021 2.31949 A41 2.13984 -0.00003 0.00010 0.00000 0.00009 2.13993 A42 1.92696 -0.00001 0.00000 -0.00001 -0.00001 1.92695 A43 2.08961 0.00003 -0.00009 0.00001 -0.00007 2.08954 A44 2.26661 -0.00002 0.00008 0.00000 0.00009 2.26670 A45 1.84062 -0.00001 0.00004 0.00006 0.00010 1.84072 A46 2.05925 0.00000 -0.00001 -0.00001 -0.00002 2.05924 A47 2.09752 0.00001 -0.00002 0.00000 -0.00003 2.09749 A48 2.12642 -0.00001 0.00003 0.00001 0.00004 2.12646 A49 2.11972 -0.00001 0.00004 0.00000 0.00004 2.11975 A50 2.08668 -0.00001 0.00005 0.00003 0.00008 2.08677 A51 2.07679 0.00001 -0.00009 -0.00003 -0.00012 2.07667 A52 2.12238 0.00001 -0.00002 0.00001 0.00000 2.12238 A53 2.08078 0.00001 -0.00008 -0.00005 -0.00013 2.08065 A54 2.08003 -0.00001 0.00010 0.00004 0.00013 2.08016 A55 2.03539 0.00001 -0.00005 -0.00001 -0.00006 2.03533 A56 2.13002 0.00000 0.00000 -0.00003 -0.00003 2.12999 A57 2.11777 -0.00001 0.00005 0.00004 0.00009 2.11787 A58 2.03576 0.00000 -0.00001 -0.00001 -0.00001 2.03575 A59 2.12985 0.00000 -0.00004 -0.00002 -0.00006 2.12980 A60 2.11757 0.00000 0.00005 0.00002 0.00007 2.11764 A61 2.12178 0.00001 -0.00006 0.00000 -0.00005 2.12173 A62 2.08030 -0.00002 0.00011 0.00003 0.00014 2.08043 A63 2.08111 0.00001 -0.00005 -0.00003 -0.00008 2.08103 A64 2.11985 -0.00001 0.00005 -0.00001 0.00004 2.11989 A65 2.07709 0.00000 0.00000 -0.00002 -0.00003 2.07706 A66 2.08625 0.00001 -0.00004 0.00003 -0.00001 2.08624 A67 2.05950 -0.00001 0.00001 0.00000 0.00001 2.05951 A68 2.09755 0.00000 0.00003 -0.00001 0.00002 2.09758 A69 2.12613 0.00001 -0.00004 0.00001 -0.00004 2.12609 A70 2.13548 0.00005 -0.00004 -0.00003 -0.00007 2.13541 A71 2.11287 -0.00005 0.00013 0.00006 0.00020 2.11307 A72 2.03473 0.00000 -0.00010 -0.00003 -0.00013 2.03460 A73 2.11459 0.00003 0.00002 0.00003 0.00005 2.11464 A74 2.09225 -0.00003 0.00005 -0.00002 0.00003 2.09227 A75 2.07635 0.00000 -0.00007 -0.00001 -0.00008 2.07627 A76 2.08323 0.00000 0.00003 0.00002 0.00005 2.08328 A77 2.12768 0.00003 -0.00009 0.00003 -0.00006 2.12762 A78 2.07228 -0.00003 0.00005 -0.00004 0.00001 2.07229 A79 2.09753 0.00000 -0.00001 -0.00001 -0.00003 2.09750 A80 2.06300 0.00001 -0.00003 0.00000 -0.00003 2.06298 A81 2.12265 -0.00001 0.00004 0.00001 0.00005 2.12271 A82 2.11399 -0.00001 0.00002 0.00001 0.00003 2.11402 A83 2.08066 0.00001 -0.00003 -0.00004 -0.00007 2.08058 A84 2.08854 0.00000 0.00001 0.00003 0.00005 2.08858 A85 2.07841 0.00001 -0.00003 0.00001 -0.00003 2.07838 A86 2.10150 -0.00001 0.00003 0.00003 0.00006 2.10156 A87 2.10328 0.00000 0.00000 -0.00003 -0.00003 2.10325 A88 2.11686 -0.00001 0.00006 0.00000 0.00006 2.11692 A89 2.06795 0.00002 -0.00009 0.00001 -0.00008 2.06787 A90 2.09838 -0.00001 0.00003 -0.00001 0.00002 2.09840 A91 1.87025 -0.00004 0.00006 0.00003 0.00009 1.87034 D1 0.00773 0.00000 -0.00038 -0.00091 -0.00129 0.00644 D2 -3.12499 0.00000 0.00000 -0.00078 -0.00079 -3.12577 D3 3.13101 0.00000 -0.00050 -0.00056 -0.00106 3.12994 D4 -0.00171 0.00000 -0.00012 -0.00044 -0.00056 -0.00227 D5 -0.02383 0.00000 0.00003 0.00006 0.00009 -0.02374 D6 3.10991 0.00001 0.00014 0.00054 0.00068 3.11059 D7 3.13610 0.00000 0.00015 -0.00029 -0.00014 3.13596 D8 -0.01334 0.00000 0.00026 0.00019 0.00045 -0.01289 D9 0.02508 0.00000 0.00055 0.00101 0.00156 0.02663 D10 3.13486 0.00002 0.00218 0.00279 0.00497 3.13983 D11 -3.12571 0.00000 0.00015 0.00088 0.00103 -3.12468 D12 -0.01593 0.00002 0.00179 0.00266 0.00445 -0.01148 D13 -0.06942 0.00002 0.01428 0.01479 0.02907 -0.04034 D14 3.07261 0.00002 0.01428 0.01492 0.02920 3.10181 D15 3.08130 0.00002 0.01467 0.01493 0.02960 3.11090 D16 -0.05985 0.00002 0.01467 0.01506 0.02972 -0.03013 D17 -0.04123 0.00000 -0.00036 -0.00026 -0.00061 -0.04184 D18 3.12944 0.00001 -0.00018 0.00001 -0.00017 3.12927 D19 3.13070 -0.00001 -0.00193 -0.00196 -0.00389 3.12681 D20 0.01819 0.00000 -0.00175 -0.00170 -0.00345 0.01474 D21 0.02479 0.00000 0.00000 -0.00061 -0.00061 0.02418 D22 -3.11416 -0.00002 0.00050 -0.00056 -0.00006 -3.11422 D23 3.13567 -0.00001 -0.00020 -0.00089 -0.00109 3.13458 D24 -0.00328 -0.00003 0.00031 -0.00084 -0.00053 -0.00382 D25 -2.52115 -0.00002 -0.00086 0.00013 -0.00073 -2.52188 D26 0.65065 -0.00001 -0.00067 0.00040 -0.00027 0.65038 D27 0.00742 0.00000 0.00016 0.00071 0.00087 0.00829 D28 -3.12610 0.00000 0.00005 0.00021 0.00026 -3.12583 D29 -3.13686 0.00002 -0.00035 0.00066 0.00031 -3.13655 D30 0.01281 0.00001 -0.00046 0.00016 -0.00030 0.01251 D31 -2.84281 0.00004 -0.00248 -0.00080 -0.00328 -2.84609 D32 0.30541 0.00001 -0.00152 0.00001 -0.00152 0.30390 D33 0.29078 0.00004 -0.00237 -0.00031 -0.00268 0.28810 D34 -2.84418 0.00002 -0.00141 0.00050 -0.00092 -2.84510 D35 3.14008 0.00000 0.00015 0.00054 0.00069 3.14077 D36 -0.00191 0.00000 0.00015 0.00043 0.00058 -0.00133 D37 -3.13812 0.00000 -0.00038 -0.00088 -0.00127 -3.13938 D38 -0.03710 0.00002 0.00563 0.00635 0.01199 -0.02511 D39 0.00386 -0.00001 -0.00039 -0.00077 -0.00116 0.00271 D40 3.10488 0.00002 0.00563 0.00646 0.01210 3.11698 D41 -3.09237 0.00000 -0.00014 0.00007 -0.00007 -3.09244 D42 0.06525 -0.00003 0.00047 -0.00010 0.00037 0.06561 D43 3.12834 0.00002 -0.00051 0.00018 -0.00032 3.12802 D44 0.15908 -0.00003 0.00700 0.00357 0.01056 0.16965 D45 -0.01914 0.00004 -0.00136 -0.00053 -0.00189 -0.02103 D46 -2.98839 -0.00001 0.00615 0.00285 0.00900 -2.97939 D47 -3.13682 -0.00001 -0.00014 -0.00003 -0.00017 -3.13699 D48 0.01080 -0.00003 0.00073 0.00070 0.00144 0.01224 D49 -0.00073 0.00000 0.00014 0.00007 0.00020 -0.00053 D50 3.14064 0.00000 0.00019 -0.00005 0.00015 3.14078 D51 0.00298 0.00000 -0.00036 -0.00052 -0.00088 0.00210 D52 -3.14000 0.00000 -0.00028 -0.00048 -0.00076 -3.14076 D53 -3.13841 0.00000 -0.00041 -0.00042 -0.00083 -3.13924 D54 0.00179 0.00000 -0.00033 -0.00038 -0.00070 0.00108 D55 3.14042 0.00000 0.00026 0.00037 0.00063 3.14105 D56 -0.00093 0.00000 0.00005 0.00027 0.00032 -0.00061 D57 -0.00141 0.00000 0.00032 0.00025 0.00057 -0.00084 D58 3.14042 0.00000 0.00011 0.00014 0.00026 3.14067 D59 -0.00397 0.00001 0.00044 0.00074 0.00118 -0.00279 D60 -3.10531 -0.00002 -0.00556 -0.00644 -0.01199 -3.11730 D61 3.13923 0.00001 0.00034 0.00070 0.00104 3.14027 D62 0.03788 -0.00002 -0.00566 -0.00648 -0.01213 0.02575 D63 -0.00093 0.00000 0.00008 0.00022 0.00030 -0.00063 D64 3.14117 0.00000 0.00013 0.00013 0.00026 3.14143 D65 3.13882 0.00000 0.00019 0.00027 0.00047 3.13928 D66 -0.00227 0.00000 0.00025 0.00018 0.00043 -0.00184 D67 0.01832 -0.00003 0.00133 0.00012 0.00145 0.01977 D68 -3.12821 -0.00001 0.00028 -0.00015 0.00014 -3.12808 D69 2.98758 0.00002 -0.00619 -0.00325 -0.00944 2.97814 D70 -0.15896 0.00003 -0.00724 -0.00352 -0.01075 -0.16971 D71 -0.01262 0.00001 -0.00095 0.00030 -0.00065 -0.01326 D72 3.12955 0.00001 -0.00088 -0.00007 -0.00095 3.12860 D73 3.13327 0.00000 -0.00004 0.00053 0.00049 3.13377 D74 -0.00775 0.00000 0.00003 0.00016 0.00019 -0.00756 D75 -3.13268 -0.00001 0.00094 0.00025 0.00119 -3.13149 D76 0.00846 0.00000 0.00083 0.00028 0.00111 0.00957 D77 0.00323 0.00000 -0.00027 -0.00005 -0.00032 0.00291 D78 -3.13881 0.00001 -0.00037 -0.00003 -0.00040 -3.13921 D79 0.00144 0.00002 0.00016 -0.00061 -0.00046 0.00098 D80 -3.14080 0.00001 0.00008 -0.00019 -0.00012 -3.14091 D81 0.00662 0.00000 0.00020 -0.00013 0.00007 0.00669 D82 -3.13773 0.00000 0.00004 0.00010 0.00014 -3.13758 D83 -3.13428 0.00000 0.00028 -0.00058 -0.00030 -3.13458 D84 0.00456 0.00000 0.00012 -0.00035 -0.00023 0.00433 D85 0.00030 0.00000 -0.00009 0.00002 -0.00008 0.00023 D86 -3.14122 0.00000 -0.00013 -0.00006 -0.00019 -3.14141 D87 -3.14153 0.00000 0.00012 0.00012 0.00024 -3.14129 D88 0.00013 0.00000 0.00008 0.00004 0.00012 0.00026 D89 0.00053 0.00000 -0.00015 -0.00017 -0.00032 0.00021 D90 -3.14139 0.00000 -0.00004 -0.00008 -0.00012 -3.14151 D91 -3.14112 0.00000 -0.00012 -0.00009 -0.00021 -3.14133 D92 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D93 -0.00022 0.00000 0.00016 0.00005 0.00021 -0.00001 D94 3.14087 0.00000 0.00010 0.00014 0.00025 3.14111 D95 -3.14148 0.00000 0.00004 -0.00004 0.00000 -3.14148 D96 -0.00039 0.00000 -0.00002 0.00005 0.00004 -0.00035 D97 0.00210 0.00000 0.00027 -0.00008 0.00019 0.00230 D98 -3.14120 0.00000 0.00019 0.00003 0.00022 -3.14098 D99 -3.13904 -0.00001 0.00038 -0.00010 0.00028 -3.13877 D100 0.00084 -0.00001 0.00029 0.00001 0.00030 0.00114 D101 -0.00301 0.00000 -0.00005 0.00011 0.00006 -0.00295 D102 3.13917 0.00000 -0.00013 -0.00002 -0.00015 3.13902 D103 3.14029 0.00000 0.00004 0.00000 0.00003 3.14033 D104 -0.00071 0.00000 -0.00004 -0.00013 -0.00017 -0.00088 D105 -0.00149 0.00000 -0.00019 0.00000 -0.00019 -0.00168 D106 -3.14029 0.00000 -0.00003 -0.00023 -0.00026 -3.14055 D107 3.13951 0.00000 -0.00012 0.00013 0.00002 3.13953 D108 0.00072 0.00000 0.00005 -0.00010 -0.00006 0.00066 D109 0.01070 -0.00003 0.00051 0.00010 0.00061 0.01131 D110 -3.13002 -0.00003 0.00035 0.00009 0.00043 -3.12959 D111 3.13694 0.00000 -0.00006 0.00026 0.00020 3.13714 D112 -0.00378 0.00000 -0.00023 0.00025 0.00002 -0.00376 D113 3.13859 0.00000 -0.00023 0.00011 -0.00012 3.13847 D114 -0.00454 0.00000 -0.00036 0.00013 -0.00023 -0.00477 D115 -0.00387 0.00000 -0.00006 0.00012 0.00006 -0.00381 D116 3.13619 0.00000 -0.00019 0.00014 -0.00005 3.13614 D117 -3.13843 0.00000 0.00021 -0.00008 0.00013 -3.13830 D118 0.00267 0.00000 0.00022 -0.00006 0.00016 0.00283 D119 0.00402 0.00000 0.00005 -0.00009 -0.00005 0.00397 D120 -3.13807 0.00000 0.00006 -0.00007 -0.00001 -3.13809 D121 0.00133 0.00000 0.00001 -0.00006 -0.00004 0.00128 D122 -3.14075 0.00000 -0.00002 0.00000 -0.00001 -3.14076 D123 -3.13878 0.00000 0.00014 -0.00008 0.00006 -3.13872 D124 0.00233 0.00000 0.00011 -0.00002 0.00009 0.00242 D125 -0.00410 -0.00002 0.00033 0.00029 0.00062 -0.00348 D126 3.13597 -0.00001 0.00020 0.00031 0.00051 3.13648 D127 0.00121 0.00000 0.00004 -0.00003 0.00001 0.00122 D128 -3.14152 0.00000 -0.00003 0.00005 0.00002 -3.14151 D129 -3.13989 0.00000 0.00008 -0.00010 -0.00002 -3.13991 D130 0.00057 0.00000 0.00001 -0.00002 -0.00001 0.00056 D131 -0.00112 0.00000 -0.00005 0.00006 0.00000 -0.00112 D132 3.13990 0.00000 0.00004 0.00007 0.00011 3.14001 D133 -3.14157 0.00000 0.00002 -0.00002 0.00000 -3.14158 D134 -0.00055 0.00000 0.00011 -0.00001 0.00010 -0.00045 D135 -0.00153 0.00000 0.00001 0.00001 0.00001 -0.00152 D136 3.14056 0.00000 0.00000 -0.00002 -0.00002 3.14054 D137 3.14063 0.00000 -0.00008 0.00000 -0.00009 3.14054 D138 -0.00046 0.00000 -0.00009 -0.00003 -0.00012 -0.00058 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.142412 0.001800 NO RMS Displacement 0.018248 0.001200 NO Predicted change in Energy=-9.685665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409117 0.560905 0.015369 2 6 0 -1.337105 -0.838440 -0.023737 3 6 0 -0.083785 -1.459107 -0.105641 4 6 0 1.092314 -0.699038 -0.116528 5 6 0 1.007366 0.699624 -0.095498 6 6 0 -0.243037 1.333172 -0.034565 7 6 0 -2.586982 -1.607344 0.010817 8 7 0 2.316243 -1.391952 -0.185366 9 6 0 -0.362666 2.796250 -0.031000 10 7 0 -3.786799 -1.075144 0.120500 11 6 0 -4.666687 -2.140502 0.112163 12 6 0 -3.959711 -3.362938 -0.008594 13 7 0 -2.631093 -2.989149 -0.068906 14 7 0 0.672980 3.633734 -0.415450 15 6 0 0.210560 4.932536 -0.306601 16 6 0 -1.114154 4.797879 0.178664 17 7 0 -1.436308 3.462153 0.336990 18 6 0 -6.065611 -2.152145 0.202367 19 6 0 -6.711130 -3.382462 0.167990 20 6 0 -5.990238 -4.588684 0.046569 21 6 0 -4.601065 -4.602418 -0.044042 22 6 0 0.793815 6.173555 -0.566615 23 6 0 0.007589 7.296514 -0.321934 24 6 0 -1.310190 7.182725 0.166652 25 6 0 -1.884533 5.942949 0.422668 26 6 0 3.364699 -0.962276 0.439296 27 6 0 4.649948 -1.620203 0.338784 28 6 0 4.824038 -2.777178 -0.473239 29 6 0 6.087947 -3.382939 -0.546154 30 6 0 7.155894 -2.857767 0.168904 31 6 0 6.999282 -1.719531 0.976083 32 6 0 5.755312 -1.115368 1.053945 33 8 0 3.812950 -3.310141 -1.172658 34 1 0 -2.375160 1.047133 0.067721 35 1 0 0.023063 -2.538626 -0.136899 36 1 0 1.923078 1.281390 -0.130129 37 1 0 -1.846137 -3.610467 -0.176941 38 1 0 1.533025 3.347178 -0.854955 39 1 0 -6.613841 -1.220638 0.295868 40 1 0 -7.794075 -3.421294 0.235798 41 1 0 -6.531674 -5.529586 0.023297 42 1 0 -4.050302 -5.533494 -0.136950 43 1 0 1.809081 6.265691 -0.940423 44 1 0 0.419887 8.283126 -0.510490 45 1 0 -1.885419 8.086149 0.345052 46 1 0 -2.898168 5.848660 0.797708 47 1 0 3.314493 -0.079380 1.089748 48 1 0 6.199453 -4.262602 -1.170827 49 1 0 8.127318 -3.339168 0.100908 50 1 0 7.841264 -1.319834 1.530977 51 1 0 5.612779 -0.233509 1.674181 52 1 0 3.006049 -2.753713 -0.993492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944399 0.0813092 0.0443362 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6135636002 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257853 A.U. after 11 cycles Convg = 0.5101D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053599 -0.000013739 -0.000185425 2 6 0.000056823 -0.000035338 0.000118647 3 6 -0.000037502 0.000041128 -0.000051411 4 6 -0.000104141 0.000085003 -0.000125725 5 6 0.000134662 -0.000041810 0.000219081 6 6 -0.000169866 -0.000015114 0.000072576 7 6 0.000058653 0.000044847 0.000088970 8 7 0.000124987 -0.000043165 -0.000096518 9 6 0.000262731 0.000113165 -0.000119766 10 7 -0.000028104 -0.000004510 -0.000069476 11 6 -0.000027517 -0.000000800 0.000059426 12 6 0.000061987 0.000014508 0.000019075 13 7 -0.000058600 -0.000096846 -0.000032002 14 7 -0.000264573 -0.000324682 0.000008440 15 6 0.000054764 0.000120004 0.000111937 16 6 0.000124903 0.000006590 -0.000148814 17 7 -0.000119684 -0.000024842 0.000092787 18 6 0.000023605 0.000009411 -0.000035730 19 6 -0.000017647 -0.000005610 0.000047848 20 6 -0.000014528 -0.000004078 -0.000032683 21 6 -0.000029003 0.000016710 -0.000023995 22 6 -0.000007689 -0.000023602 -0.000064129 23 6 -0.000025816 -0.000001774 0.000020097 24 6 0.000006836 0.000003127 -0.000012515 25 6 -0.000035935 0.000017801 0.000030702 26 6 -0.000101681 0.000036505 0.000101967 27 6 0.000122963 -0.000041607 0.000035617 28 6 -0.000115682 0.000004207 -0.000003518 29 6 0.000004962 0.000023461 -0.000021528 30 6 0.000006297 -0.000040384 0.000065714 31 6 -0.000026960 0.000003197 -0.000027661 32 6 -0.000046922 0.000006714 -0.000039013 33 8 0.000069009 -0.000023455 -0.000001468 34 1 0.000003922 -0.000004771 0.000015445 35 1 -0.000049925 -0.000043682 0.000026860 36 1 -0.000006463 0.000053807 -0.000006694 37 1 0.000047348 0.000066133 -0.000023611 38 1 0.000031640 0.000143355 -0.000007153 39 1 -0.000008684 -0.000004206 0.000007480 40 1 0.000000545 0.000001996 -0.000020863 41 1 0.000019540 -0.000001206 0.000012418 42 1 -0.000006876 -0.000004017 0.000004280 43 1 -0.000009852 -0.000015608 -0.000007059 44 1 0.000025034 -0.000000769 0.000007496 45 1 -0.000001663 -0.000008530 -0.000000024 46 1 0.000008404 -0.000002839 0.000001698 47 1 -0.000041492 -0.000027513 -0.000044764 48 1 0.000013055 -0.000002777 0.000008260 49 1 -0.000003423 0.000003147 -0.000009864 50 1 0.000003477 0.000006931 0.000008559 51 1 0.000021831 -0.000007766 0.000004716 52 1 0.000018651 0.000043295 0.000021314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324682 RMS 0.000069994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000133555 RMS 0.000032606 Search for a local minimum. Step number 30 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.42D-07 DEPred=-9.69D-07 R= 5.60D-01 Trust test= 5.60D-01 RLast= 6.76D-02 DXMaxT set to 8.95D-02 ITU= 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00009 0.00228 0.00756 0.01189 0.01391 Eigenvalues --- 0.01648 0.01743 0.01768 0.01789 0.01825 Eigenvalues --- 0.01851 0.01914 0.01916 0.01940 0.01940 Eigenvalues --- 0.01950 0.01978 0.01992 0.02008 0.02022 Eigenvalues --- 0.02025 0.02034 0.02038 0.02042 0.02051 Eigenvalues --- 0.02070 0.02072 0.02073 0.02074 0.02088 Eigenvalues --- 0.02108 0.02110 0.02114 0.02121 0.02133 Eigenvalues --- 0.02154 0.02155 0.02164 0.02171 0.02205 Eigenvalues --- 0.02219 0.02236 0.02287 0.02405 0.02921 Eigenvalues --- 0.03165 0.03381 0.03821 0.08633 0.13585 Eigenvalues --- 0.14691 0.15728 0.15850 0.15912 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16014 0.16024 0.16043 Eigenvalues --- 0.16092 0.16817 0.18940 0.21666 0.21955 Eigenvalues --- 0.21999 0.22414 0.22559 0.22581 0.22673 Eigenvalues --- 0.22846 0.23339 0.23520 0.23734 0.23819 Eigenvalues --- 0.24044 0.24169 0.24594 0.24708 0.24993 Eigenvalues --- 0.25021 0.25123 0.25491 0.26676 0.28376 Eigenvalues --- 0.28999 0.29775 0.32058 0.33387 0.33393 Eigenvalues --- 0.33404 0.33409 0.33416 0.33438 0.33470 Eigenvalues --- 0.33520 0.33550 0.33588 0.33615 0.33645 Eigenvalues --- 0.33652 0.33839 0.34107 0.34352 0.35126 Eigenvalues --- 0.36039 0.37338 0.38264 0.38621 0.39827 Eigenvalues --- 0.40658 0.40707 0.40771 0.41008 0.41413 Eigenvalues --- 0.41679 0.42060 0.42143 0.42348 0.42894 Eigenvalues --- 0.43222 0.44431 0.44552 0.44789 0.44961 Eigenvalues --- 0.45314 0.45701 0.45786 0.46129 0.46523 Eigenvalues --- 0.47315 0.47469 0.47487 0.48222 0.48594 Eigenvalues --- 0.49388 0.49804 0.50070 0.52956 0.54241 Eigenvalues --- 0.56425 0.57750 0.59977 0.74889 0.77228 Eigenvalue 1 is 8.94D-05 Eigenvector: D16 D15 D14 D13 D40 1 -0.44396 -0.44184 -0.43575 -0.43363 -0.18230 D62 D38 D60 D70 D44 1 0.18228 -0.18041 0.18016 0.13830 -0.13523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.72339045D-07. DidBck=F Rises=F RFO-DIIS coefs: -2.04258 8.92096 -7.20617 -0.74759 2.07539 Iteration 1 RMS(Cart)= 0.01616261 RMS(Int)= 0.00014149 Iteration 2 RMS(Cart)= 0.00021385 RMS(Int)= 0.00002328 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64891 0.00010 -0.00010 0.00002 -0.00008 2.64883 R2 2.64469 -0.00008 0.00007 0.00001 0.00008 2.64477 R3 2.04615 -0.00001 0.00004 -0.00005 -0.00001 2.04613 R4 2.64747 -0.00009 0.00007 0.00006 0.00012 2.64759 R5 2.77384 -0.00002 0.00003 0.00008 0.00011 2.77396 R6 2.64631 0.00000 0.00003 -0.00006 -0.00003 2.64628 R7 2.05081 0.00003 -0.00002 -0.00004 -0.00006 2.05075 R8 2.64826 -0.00013 0.00012 0.00003 0.00014 2.64840 R9 2.66101 0.00004 -0.00014 0.00008 -0.00006 2.66095 R10 2.65142 0.00011 -0.00009 -0.00007 -0.00016 2.65125 R11 2.05118 0.00000 -0.00002 0.00000 -0.00002 2.05117 R12 2.77405 0.00008 -0.00004 -0.00008 -0.00012 2.77393 R13 2.48901 0.00004 -0.00006 0.00015 0.00008 2.48909 R14 2.61690 -0.00005 0.00005 -0.00005 0.00003 2.61693 R15 2.44505 -0.00009 0.00008 -0.00005 0.00003 2.44508 R16 2.61967 -0.00010 0.00023 0.00008 0.00033 2.62000 R17 2.48666 0.00004 -0.00010 -0.00001 -0.00011 2.48655 R18 2.61115 0.00004 -0.00001 -0.00025 -0.00029 2.61086 R19 2.67831 0.00001 0.00001 -0.00006 -0.00005 2.67827 R20 2.64916 0.00000 -0.00003 0.00009 0.00006 2.64923 R21 2.61068 -0.00001 -0.00002 -0.00003 -0.00002 2.61066 R22 2.63811 0.00000 -0.00002 0.00005 0.00004 2.63815 R23 1.90278 0.00001 0.00001 -0.00014 -0.00013 1.90265 R24 2.61341 -0.00003 0.00007 0.00018 0.00027 2.61368 R25 1.90381 -0.00004 0.00004 0.00004 0.00008 1.90389 R26 2.67814 -0.00004 0.00005 -0.00009 -0.00004 2.67810 R27 2.63745 0.00004 -0.00008 0.00002 -0.00006 2.63739 R28 2.61371 0.00008 -0.00002 -0.00010 -0.00015 2.61356 R29 2.64845 -0.00001 -0.00004 0.00006 0.00002 2.64847 R30 2.62635 0.00002 0.00002 -0.00010 -0.00008 2.62627 R31 2.05016 0.00000 0.00002 -0.00002 0.00000 2.05016 R32 2.66539 -0.00002 -0.00002 0.00012 0.00009 2.66548 R33 2.05179 0.00000 0.00001 -0.00001 0.00000 2.05179 R34 2.63086 0.00000 0.00004 -0.00007 -0.00003 2.63083 R35 2.05189 0.00000 0.00001 -0.00002 -0.00001 2.05188 R36 2.05179 0.00000 0.00001 -0.00002 -0.00001 2.05178 R37 2.63145 -0.00001 0.00007 -0.00004 0.00003 2.63147 R38 2.05189 0.00000 0.00001 -0.00002 0.00000 2.05188 R39 2.66458 0.00000 -0.00006 0.00007 0.00001 2.66459 R40 2.05185 0.00000 0.00001 -0.00002 -0.00001 2.05184 R41 2.62696 0.00000 0.00006 -0.00008 -0.00003 2.62693 R42 2.05180 0.00000 0.00001 -0.00002 0.00000 2.05180 R43 2.05016 -0.00001 0.00002 -0.00002 0.00001 2.05017 R44 2.73511 0.00008 -0.00012 0.00009 -0.00003 2.73507 R45 2.07450 0.00002 -0.00002 -0.00001 -0.00004 2.07446 R46 2.69130 0.00001 0.00003 0.00003 0.00006 2.69136 R47 2.66454 -0.00002 0.00005 -0.00006 -0.00001 2.66453 R48 2.65218 0.00001 0.00004 -0.00010 -0.00007 2.65211 R49 2.53219 -0.00007 -0.00003 0.00010 0.00007 2.53226 R50 2.62367 -0.00003 -0.00002 0.00009 0.00007 2.62374 R51 2.04968 0.00001 0.00001 -0.00003 -0.00002 2.04967 R52 2.65347 0.00003 0.00002 -0.00010 -0.00008 2.65338 R53 2.05280 -0.00001 0.00002 -0.00002 0.00001 2.05281 R54 2.61748 0.00000 -0.00004 0.00008 0.00004 2.61752 R55 2.04981 0.00000 0.00001 -0.00002 -0.00001 2.04980 R56 2.05510 -0.00001 0.00003 -0.00003 0.00001 2.05511 R57 1.88291 -0.00002 0.00015 -0.00022 -0.00007 1.88284 A1 2.10258 -0.00003 0.00007 0.00015 0.00022 2.10280 A2 2.08918 0.00000 0.00003 -0.00018 -0.00015 2.08902 A3 2.09129 0.00003 -0.00010 0.00004 -0.00006 2.09123 A4 2.08272 0.00002 -0.00005 -0.00031 -0.00036 2.08236 A5 2.06978 0.00007 -0.00016 -0.00033 -0.00048 2.06929 A6 2.13065 -0.00008 0.00020 0.00063 0.00084 2.13148 A7 2.10753 0.00000 0.00004 0.00015 0.00019 2.10771 A8 2.12993 -0.00005 0.00023 0.00053 0.00075 2.13067 A9 2.04540 0.00005 -0.00024 -0.00062 -0.00087 2.04453 A10 2.08366 0.00002 -0.00006 0.00009 0.00004 2.08370 A11 2.05249 0.00007 -0.00013 -0.00023 -0.00036 2.05212 A12 2.14663 -0.00009 0.00020 0.00011 0.00031 2.14694 A13 2.10057 0.00001 0.00003 -0.00021 -0.00018 2.10039 A14 2.07523 0.00001 -0.00012 0.00023 0.00011 2.07533 A15 2.10739 -0.00001 0.00010 -0.00002 0.00007 2.10746 A16 2.08855 -0.00001 -0.00003 0.00010 0.00007 2.08862 A17 2.07372 -0.00003 -0.00001 -0.00011 -0.00012 2.07360 A18 2.12090 0.00005 0.00004 0.00001 0.00005 2.12095 A19 2.17240 0.00004 -0.00010 -0.00043 -0.00055 2.17184 A20 2.15132 -0.00005 0.00015 0.00068 0.00081 2.15213 A21 1.95947 0.00002 -0.00005 -0.00025 -0.00025 1.95922 A22 2.11450 -0.00010 0.00016 0.00018 0.00034 2.11484 A23 2.14190 0.00009 -0.00014 0.00001 -0.00015 2.14175 A24 2.17917 -0.00009 0.00018 -0.00011 0.00005 2.17922 A25 1.96209 0.00000 -0.00004 0.00009 0.00009 1.96218 A26 1.84215 -0.00004 0.00006 0.00019 0.00024 1.84239 A27 1.92611 0.00000 -0.00002 -0.00005 -0.00008 1.92603 A28 2.26720 -0.00002 0.00004 0.00006 0.00009 2.26729 A29 2.08988 0.00002 -0.00002 -0.00001 -0.00002 2.08987 A30 1.82355 0.00000 -0.00001 0.00000 0.00003 1.82358 A31 2.13979 -0.00003 0.00005 0.00004 0.00007 2.13987 A32 2.31984 0.00003 -0.00004 -0.00003 -0.00010 2.31974 A33 1.87350 0.00002 0.00003 0.00011 0.00006 1.87356 A34 2.21063 -0.00005 0.00040 0.00043 0.00064 2.21127 A35 2.19870 0.00004 -0.00001 -0.00027 -0.00047 2.19823 A36 1.87102 0.00004 -0.00008 -0.00018 -0.00032 1.87070 A37 2.19804 -0.00002 -0.00026 -0.00040 -0.00083 2.19721 A38 2.19804 -0.00001 -0.00020 -0.00044 -0.00080 2.19724 A39 1.82375 0.00001 0.00003 0.00006 0.00012 1.82387 A40 2.31949 0.00004 -0.00007 -0.00012 -0.00022 2.31926 A41 2.13993 -0.00004 0.00005 0.00006 0.00010 2.14003 A42 1.92695 -0.00002 -0.00004 0.00005 0.00001 1.92696 A43 2.08954 0.00005 -0.00005 -0.00004 -0.00008 2.08946 A44 2.26670 -0.00004 0.00008 -0.00001 0.00007 2.26677 A45 1.84072 -0.00003 0.00010 -0.00003 0.00007 1.84079 A46 2.05924 0.00000 -0.00001 -0.00002 -0.00003 2.05921 A47 2.09749 0.00001 0.00001 -0.00004 -0.00003 2.09746 A48 2.12646 -0.00001 0.00001 0.00005 0.00006 2.12652 A49 2.11975 -0.00002 0.00003 0.00001 0.00004 2.11979 A50 2.08677 -0.00001 0.00001 0.00010 0.00010 2.08687 A51 2.07667 0.00003 -0.00003 -0.00011 -0.00014 2.07652 A52 2.12238 0.00001 -0.00001 0.00001 0.00001 2.12238 A53 2.08065 0.00002 -0.00002 -0.00013 -0.00015 2.08050 A54 2.08016 -0.00003 0.00003 0.00012 0.00015 2.08031 A55 2.03533 0.00002 -0.00004 -0.00004 -0.00007 2.03526 A56 2.12999 0.00000 0.00005 -0.00010 -0.00005 2.12994 A57 2.11787 -0.00002 -0.00001 0.00014 0.00012 2.11799 A58 2.03575 0.00001 0.00000 -0.00003 -0.00002 2.03573 A59 2.12980 0.00000 0.00002 -0.00010 -0.00007 2.12972 A60 2.11764 -0.00001 -0.00003 0.00013 0.00010 2.11774 A61 2.12173 0.00002 -0.00004 -0.00001 -0.00005 2.12168 A62 2.08043 -0.00003 0.00004 0.00012 0.00015 2.08059 A63 2.08103 0.00002 0.00000 -0.00011 -0.00010 2.08092 A64 2.11989 -0.00002 0.00003 0.00001 0.00003 2.11992 A65 2.07706 0.00001 0.00003 -0.00008 -0.00004 2.07701 A66 2.08624 0.00001 -0.00006 0.00007 0.00001 2.08625 A67 2.05951 -0.00002 0.00001 0.00001 0.00002 2.05953 A68 2.09758 0.00001 0.00004 -0.00003 0.00001 2.09759 A69 2.12609 0.00001 -0.00005 0.00002 -0.00003 2.12606 A70 2.13541 0.00009 -0.00007 0.00000 -0.00007 2.13534 A71 2.11307 -0.00010 0.00009 0.00014 0.00023 2.11330 A72 2.03460 0.00001 -0.00002 -0.00014 -0.00017 2.03443 A73 2.11464 0.00005 -0.00002 0.00011 0.00008 2.11472 A74 2.09227 -0.00006 0.00006 -0.00004 0.00002 2.09229 A75 2.07627 0.00001 -0.00003 -0.00006 -0.00010 2.07618 A76 2.08328 -0.00001 -0.00001 0.00008 0.00007 2.08335 A77 2.12762 0.00006 -0.00006 -0.00001 -0.00007 2.12754 A78 2.07229 -0.00004 0.00006 -0.00006 0.00000 2.07229 A79 2.09750 0.00001 0.00000 -0.00003 -0.00003 2.09747 A80 2.06298 0.00001 -0.00008 0.00007 -0.00001 2.06297 A81 2.12271 -0.00002 0.00008 -0.00004 0.00004 2.12275 A82 2.11402 -0.00001 0.00003 -0.00001 0.00002 2.11404 A83 2.08058 0.00002 -0.00001 -0.00007 -0.00008 2.08050 A84 2.08858 0.00000 -0.00002 0.00008 0.00007 2.08865 A85 2.07838 0.00001 -0.00003 0.00001 -0.00002 2.07835 A86 2.10156 -0.00001 0.00000 0.00007 0.00007 2.10163 A87 2.10325 0.00000 0.00003 -0.00008 -0.00004 2.10320 A88 2.11692 -0.00001 0.00004 0.00002 0.00006 2.11698 A89 2.06787 0.00003 -0.00012 0.00006 -0.00006 2.06780 A90 2.09840 -0.00001 0.00008 -0.00008 0.00000 2.09840 A91 1.87034 -0.00005 -0.00004 0.00010 0.00006 1.87040 D1 0.00644 0.00000 0.00005 -0.00127 -0.00122 0.00522 D2 -3.12577 0.00000 0.00023 -0.00113 -0.00090 -3.12667 D3 3.12994 0.00000 -0.00018 -0.00062 -0.00080 3.12914 D4 -0.00227 0.00000 0.00000 -0.00048 -0.00048 -0.00275 D5 -0.02374 0.00000 -0.00005 0.00024 0.00019 -0.02355 D6 3.11059 0.00000 -0.00019 0.00104 0.00085 3.11144 D7 3.13596 0.00000 0.00018 -0.00041 -0.00023 3.13574 D8 -0.01289 0.00000 0.00005 0.00038 0.00043 -0.01246 D9 0.02663 0.00000 -0.00003 0.00138 0.00135 0.02799 D10 3.13983 0.00003 0.00020 0.00394 0.00414 -3.13921 D11 -3.12468 0.00000 -0.00022 0.00123 0.00101 -3.12367 D12 -0.01148 0.00002 0.00001 0.00379 0.00380 -0.00768 D13 -0.04034 0.00003 0.00364 0.02178 0.02542 -0.01492 D14 3.10181 0.00002 0.00351 0.02204 0.02556 3.12737 D15 3.11090 0.00003 0.00383 0.02193 0.02576 3.13666 D16 -0.03013 0.00002 0.00370 0.02219 0.02589 -0.00424 D17 -0.04184 0.00000 0.00001 -0.00046 -0.00045 -0.04230 D18 3.12927 0.00002 -0.00043 0.00051 0.00008 3.12935 D19 3.12681 -0.00002 -0.00022 -0.00292 -0.00313 3.12368 D20 0.01474 -0.00001 -0.00066 -0.00195 -0.00260 0.01214 D21 0.02418 0.00000 -0.00001 -0.00059 -0.00060 0.02358 D22 -3.11422 -0.00002 0.00036 -0.00061 -0.00025 -3.11447 D23 3.13458 -0.00002 0.00044 -0.00162 -0.00117 3.13341 D24 -0.00382 -0.00003 0.00081 -0.00164 -0.00082 -0.00464 D25 -2.52188 -0.00003 0.00015 -0.00129 -0.00114 -2.52302 D26 0.65038 -0.00002 -0.00029 -0.00029 -0.00058 0.64980 D27 0.00829 0.00000 0.00003 0.00070 0.00072 0.00902 D28 -3.12583 0.00000 0.00017 -0.00012 0.00005 -3.12578 D29 -3.13655 0.00002 -0.00035 0.00071 0.00037 -3.13619 D30 0.01251 0.00002 -0.00020 -0.00010 -0.00031 0.01220 D31 -2.84609 0.00006 -0.00254 0.00042 -0.00212 -2.84821 D32 0.30390 0.00002 -0.00208 0.00168 -0.00040 0.30350 D33 0.28810 0.00007 -0.00268 0.00123 -0.00146 0.28665 D34 -2.84510 0.00002 -0.00222 0.00249 0.00027 -2.84483 D35 3.14077 0.00000 -0.00004 0.00066 0.00063 3.14140 D36 -0.00133 0.00000 0.00008 0.00042 0.00050 -0.00083 D37 -3.13938 0.00000 -0.00004 -0.00114 -0.00119 -3.14057 D38 -0.02511 0.00003 0.00100 0.00935 0.01037 -0.01474 D39 0.00271 -0.00001 -0.00016 -0.00090 -0.00106 0.00164 D40 3.11698 0.00003 0.00088 0.00958 0.01049 3.12748 D41 -3.09244 0.00001 -0.00029 0.00043 0.00014 -3.09230 D42 0.06561 -0.00006 0.00007 0.00018 0.00025 0.06586 D43 3.12802 0.00002 -0.00067 0.00061 -0.00005 3.12796 D44 0.16965 -0.00007 0.00429 0.00640 0.01068 0.18033 D45 -0.02103 0.00006 -0.00108 -0.00051 -0.00158 -0.02261 D46 -2.97939 -0.00003 0.00388 0.00528 0.00915 -2.97024 D47 -3.13699 -0.00001 0.00014 -0.00059 -0.00045 -3.13745 D48 0.01224 -0.00005 0.00056 0.00056 0.00112 0.01335 D49 -0.00053 0.00000 0.00003 0.00021 0.00024 -0.00029 D50 3.14078 0.00000 0.00003 0.00009 0.00011 3.14090 D51 0.00210 -0.00001 -0.00012 -0.00074 -0.00086 0.00125 D52 -3.14076 0.00000 -0.00002 -0.00079 -0.00081 -3.14157 D53 -3.13924 0.00000 -0.00012 -0.00063 -0.00075 -3.13998 D54 0.00108 0.00000 -0.00002 -0.00068 -0.00069 0.00039 D55 3.14105 0.00000 0.00005 0.00067 0.00072 -3.14141 D56 -0.00061 0.00000 0.00001 0.00034 0.00034 -0.00027 D57 -0.00084 0.00000 0.00005 0.00054 0.00058 -0.00026 D58 3.14067 0.00000 0.00000 0.00020 0.00021 3.14088 D59 -0.00279 0.00001 0.00016 0.00095 0.00111 -0.00167 D60 -3.11730 -0.00002 -0.00092 -0.00946 -0.01036 -3.12766 D61 3.14027 0.00001 0.00005 0.00101 0.00105 3.14132 D62 0.02575 -0.00002 -0.00104 -0.00940 -0.01042 0.01534 D63 -0.00063 0.00001 -0.00002 0.00026 0.00023 -0.00040 D64 3.14143 0.00000 -0.00002 0.00031 0.00029 -3.14147 D65 3.13928 0.00001 0.00011 0.00019 0.00030 3.13958 D66 -0.00184 0.00000 0.00011 0.00024 0.00035 -0.00148 D67 0.01977 -0.00003 0.00109 0.00022 0.00130 0.02107 D68 -3.12808 -0.00002 0.00037 -0.00039 -0.00002 -3.12809 D69 2.97814 0.00005 -0.00388 -0.00556 -0.00944 2.96870 D70 -0.16971 0.00007 -0.00460 -0.00617 -0.01076 -0.18046 D71 -0.01326 0.00000 -0.00080 0.00011 -0.00069 -0.01395 D72 3.12860 0.00001 -0.00067 -0.00026 -0.00093 3.12766 D73 3.13377 -0.00001 -0.00018 0.00064 0.00046 3.13422 D74 -0.00756 0.00000 -0.00005 0.00027 0.00021 -0.00735 D75 -3.13149 -0.00001 0.00065 0.00058 0.00123 -3.13027 D76 0.00957 0.00000 0.00055 0.00057 0.00111 0.01068 D77 0.00291 0.00001 -0.00017 -0.00011 -0.00029 0.00263 D78 -3.13921 0.00001 -0.00027 -0.00013 -0.00040 -3.13961 D79 0.00098 0.00003 0.00017 -0.00041 -0.00024 0.00074 D80 -3.14091 0.00002 0.00002 0.00001 0.00004 -3.14088 D81 0.00669 0.00000 0.00017 -0.00010 0.00006 0.00675 D82 -3.13758 0.00000 0.00004 0.00007 0.00010 -3.13748 D83 -3.13458 0.00001 0.00032 -0.00056 -0.00024 -3.13482 D84 0.00433 0.00001 0.00019 -0.00039 -0.00019 0.00414 D85 0.00023 0.00000 -0.00004 -0.00002 -0.00005 0.00018 D86 -3.14141 0.00000 0.00000 -0.00024 -0.00024 3.14153 D87 -3.14129 0.00000 0.00001 0.00032 0.00033 -3.14096 D88 0.00026 0.00000 0.00005 0.00009 0.00014 0.00040 D89 0.00021 0.00000 -0.00001 -0.00041 -0.00042 -0.00021 D90 -3.14151 0.00000 0.00006 -0.00022 -0.00016 3.14151 D91 -3.14133 0.00000 -0.00005 -0.00018 -0.00023 -3.14157 D92 0.00013 0.00000 0.00001 0.00001 0.00002 0.00015 D93 -0.00001 0.00000 0.00004 0.00028 0.00032 0.00031 D94 3.14111 0.00000 0.00003 0.00023 0.00026 3.14137 D95 -3.14148 0.00000 -0.00003 0.00009 0.00007 -3.14141 D96 -0.00035 0.00000 -0.00003 0.00004 0.00001 -0.00034 D97 0.00230 0.00000 0.00029 -0.00019 0.00010 0.00239 D98 -3.14098 0.00000 0.00011 0.00010 0.00021 -3.14077 D99 -3.13877 -0.00001 0.00038 -0.00017 0.00021 -3.13856 D100 0.00114 -0.00001 0.00021 0.00012 0.00032 0.00146 D101 -0.00295 0.00000 -0.00018 0.00035 0.00017 -0.00278 D102 3.13902 0.00001 -0.00017 0.00009 -0.00007 3.13895 D103 3.14033 0.00000 0.00000 0.00006 0.00006 3.14039 D104 -0.00088 0.00000 0.00001 -0.00019 -0.00018 -0.00106 D105 -0.00168 0.00000 -0.00006 -0.00019 -0.00025 -0.00193 D106 -3.14055 0.00001 0.00008 -0.00037 -0.00029 -3.14084 D107 3.13953 0.00000 -0.00007 0.00006 -0.00001 3.13952 D108 0.00066 0.00000 0.00006 -0.00011 -0.00005 0.00061 D109 0.01131 -0.00005 0.00104 -0.00070 0.00035 0.01166 D110 -3.12959 -0.00006 0.00081 -0.00061 0.00020 -3.12939 D111 3.13714 0.00001 0.00070 -0.00045 0.00025 3.13738 D112 -0.00376 0.00000 0.00046 -0.00037 0.00010 -0.00367 D113 3.13847 -0.00001 -0.00041 0.00036 -0.00005 3.13842 D114 -0.00477 -0.00001 -0.00063 0.00057 -0.00006 -0.00483 D115 -0.00381 -0.00001 -0.00018 0.00028 0.00010 -0.00371 D116 3.13614 -0.00001 -0.00040 0.00049 0.00009 3.13623 D117 -3.13830 0.00000 0.00031 -0.00028 0.00004 -3.13827 D118 0.00283 0.00000 0.00029 -0.00016 0.00013 0.00295 D119 0.00397 0.00000 0.00008 -0.00019 -0.00011 0.00386 D120 -3.13809 0.00000 0.00006 -0.00008 -0.00002 -3.13811 D121 0.00128 0.00001 0.00016 -0.00021 -0.00005 0.00123 D122 -3.14076 0.00000 0.00000 -0.00001 0.00000 -3.14076 D123 -3.13872 0.00001 0.00038 -0.00042 -0.00004 -3.13875 D124 0.00242 0.00000 0.00022 -0.00021 0.00001 0.00243 D125 -0.00348 -0.00004 -0.00024 0.00095 0.00071 -0.00277 D126 3.13648 -0.00004 -0.00046 0.00116 0.00070 3.13717 D127 0.00122 0.00000 -0.00005 0.00005 0.00000 0.00122 D128 -3.14151 0.00000 -0.00011 0.00012 0.00001 -3.14149 D129 -3.13991 0.00000 0.00011 -0.00016 -0.00005 -3.13995 D130 0.00056 0.00000 0.00006 -0.00010 -0.00004 0.00052 D131 -0.00112 0.00000 -0.00005 0.00004 -0.00001 -0.00113 D132 3.14001 0.00000 0.00002 0.00009 0.00011 3.14012 D133 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D134 -0.00045 0.00000 0.00008 0.00002 0.00010 -0.00035 D135 -0.00152 0.00000 0.00003 0.00003 0.00006 -0.00146 D136 3.14054 0.00001 0.00005 -0.00008 -0.00003 3.14051 D137 3.14054 0.00000 -0.00004 -0.00001 -0.00005 3.14049 D138 -0.00058 0.00001 -0.00002 -0.00013 -0.00014 -0.00073 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.127178 0.001800 NO RMS Displacement 0.016183 0.001200 NO Predicted change in Energy=-1.815477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409738 0.556930 0.012914 2 6 0 -1.334386 -0.842194 -0.026321 3 6 0 -0.079311 -1.459439 -0.108328 4 6 0 1.094894 -0.696453 -0.117549 5 6 0 1.006504 0.702053 -0.095283 6 6 0 -0.245560 1.332232 -0.035502 7 6 0 -2.582861 -1.613500 0.007825 8 7 0 2.320293 -1.386668 -0.186709 9 6 0 -0.369089 2.794920 -0.030739 10 7 0 -3.785049 -1.081546 0.089716 11 6 0 -4.662951 -2.148372 0.093301 12 6 0 -3.952380 -3.371778 0.009403 13 7 0 -2.623750 -2.996803 -0.042464 14 7 0 0.665661 3.635503 -0.411450 15 6 0 0.199194 4.933006 -0.302530 16 6 0 -1.125911 4.794316 0.180463 17 7 0 -1.444838 3.457644 0.336622 18 6 0 -6.062970 -2.160785 0.165010 19 6 0 -6.705790 -3.392856 0.150241 20 6 0 -5.981239 -4.600122 0.066139 21 6 0 -4.590997 -4.613103 -0.006079 22 6 0 0.779919 6.175782 -0.559612 23 6 0 -0.009470 7.296476 -0.314640 24 6 0 -1.327802 7.178694 0.171515 25 6 0 -1.899464 5.937159 0.424910 26 6 0 3.368094 -0.955291 0.437914 27 6 0 4.654552 -1.610695 0.336599 28 6 0 4.830804 -2.766636 -0.476485 29 6 0 6.095828 -3.369887 -0.550187 30 6 0 7.162919 -2.843225 0.165123 31 6 0 7.004279 -1.706015 0.973275 32 6 0 5.759132 -1.104334 1.051882 33 8 0 3.820570 -3.300933 -1.176194 34 1 0 -2.377038 1.040710 0.064589 35 1 0 0.031097 -2.538445 -0.143551 36 1 0 1.920759 1.286177 -0.128386 37 1 0 -1.836296 -3.619661 -0.117915 38 1 0 1.523765 3.351748 -0.856628 39 1 0 -6.613968 -1.228491 0.230104 40 1 0 -7.789462 -3.432479 0.204635 41 1 0 -6.520831 -5.542325 0.057392 42 1 0 -4.037350 -5.544870 -0.070499 43 1 0 1.795671 6.270843 -0.931356 44 1 0 0.400564 8.284425 -0.501093 45 1 0 -1.905515 8.080450 0.350309 46 1 0 -2.913421 5.839873 0.798323 47 1 0 3.316566 -0.072972 1.089012 48 1 0 6.208888 -4.248768 -1.175665 49 1 0 8.135237 -3.322733 0.096463 50 1 0 7.845579 -1.305051 1.528279 51 1 0 5.614992 -0.223290 1.672913 52 1 0 3.012787 -2.745883 -0.996933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944726 0.0812864 0.0443319 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5901934286 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257728 A.U. after 11 cycles Convg = 0.4443D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069543 -0.000004854 -0.000243827 2 6 0.000110681 -0.000042666 0.000159991 3 6 -0.000065168 0.000068477 -0.000015299 4 6 -0.000125345 0.000110548 -0.000196257 5 6 0.000203383 -0.000056401 0.000314619 6 6 -0.000252532 -0.000027148 0.000087485 7 6 0.000038234 0.000044493 0.000108904 8 7 0.000171293 -0.000060984 -0.000135396 9 6 0.000357315 0.000142183 -0.000150079 10 7 -0.000002301 -0.000008143 -0.000150470 11 6 -0.000058890 0.000009162 0.000117822 12 6 0.000069516 0.000012765 0.000032354 13 7 -0.000066462 -0.000117648 -0.000062287 14 7 -0.000396178 -0.000455987 -0.000004700 15 6 0.000096564 0.000156752 0.000155438 16 6 0.000170572 0.000011976 -0.000251044 17 7 -0.000164409 -0.000007942 0.000149940 18 6 0.000050612 0.000018476 -0.000053526 19 6 -0.000020267 0.000001835 0.000091852 20 6 -0.000033564 -0.000024074 -0.000056267 21 6 -0.000034121 0.000025107 -0.000044329 22 6 -0.000019414 -0.000034619 -0.000077491 23 6 -0.000051635 -0.000017115 0.000022886 24 6 0.000030339 0.000005763 -0.000027086 25 6 -0.000054148 0.000027052 0.000058574 26 6 -0.000134103 0.000028975 0.000121057 27 6 0.000168123 -0.000055836 0.000061741 28 6 -0.000187961 -0.000008114 -0.000016878 29 6 0.000028173 0.000043643 -0.000034733 30 6 0.000000022 -0.000069330 0.000107890 31 6 -0.000045885 0.000008929 -0.000054619 32 6 -0.000054723 0.000019300 -0.000046731 33 8 0.000124092 -0.000031590 0.000001087 34 1 0.000003084 -0.000011255 0.000011202 35 1 -0.000144496 -0.000070988 0.000071266 36 1 -0.000009880 0.000060219 -0.000019043 37 1 0.000139261 0.000084423 -0.000024963 38 1 0.000070457 0.000228313 0.000008780 39 1 -0.000014426 -0.000009175 0.000009622 40 1 0.000000198 0.000001441 -0.000033181 41 1 0.000031353 -0.000002727 0.000021654 42 1 -0.000012932 -0.000004760 0.000010625 43 1 -0.000011583 -0.000019977 -0.000015054 44 1 0.000039807 -0.000000264 0.000010947 45 1 -0.000006233 -0.000009184 -0.000000255 46 1 0.000009008 -0.000004709 0.000002280 47 1 -0.000064731 -0.000029689 -0.000064717 48 1 0.000017070 -0.000005033 0.000012539 49 1 -0.000001999 0.000007075 -0.000016088 50 1 0.000008252 0.000009645 0.000012973 51 1 0.000028215 -0.000009503 0.000004218 52 1 -0.000001780 0.000073166 0.000026575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455987 RMS 0.000101381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000273563 RMS 0.000056351 Search for a local minimum. Step number 31 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.25D-06 DEPred=-1.82D-07 R=-6.91D+00 Trust test=-6.91D+00 RLast= 5.97D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00018 0.00209 0.00761 0.01020 0.01189 Eigenvalues --- 0.01638 0.01741 0.01765 0.01791 0.01825 Eigenvalues --- 0.01848 0.01915 0.01916 0.01938 0.01941 Eigenvalues --- 0.01944 0.01980 0.01998 0.02006 0.02023 Eigenvalues --- 0.02024 0.02034 0.02038 0.02040 0.02048 Eigenvalues --- 0.02065 0.02072 0.02073 0.02075 0.02089 Eigenvalues --- 0.02108 0.02110 0.02116 0.02120 0.02131 Eigenvalues --- 0.02154 0.02155 0.02164 0.02170 0.02193 Eigenvalues --- 0.02218 0.02225 0.02259 0.02322 0.02803 Eigenvalues --- 0.03037 0.03261 0.03709 0.08108 0.13603 Eigenvalues --- 0.14602 0.15628 0.15765 0.15899 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16014 0.16020 0.16044 Eigenvalues --- 0.16132 0.16226 0.18999 0.21660 0.21934 Eigenvalues --- 0.21999 0.22388 0.22548 0.22571 0.22676 Eigenvalues --- 0.22825 0.23338 0.23530 0.23747 0.23861 Eigenvalues --- 0.24042 0.24153 0.24597 0.24721 0.24979 Eigenvalues --- 0.25088 0.25146 0.25531 0.26762 0.28222 Eigenvalues --- 0.28922 0.29341 0.31590 0.33387 0.33392 Eigenvalues --- 0.33403 0.33409 0.33415 0.33439 0.33471 Eigenvalues --- 0.33527 0.33553 0.33587 0.33607 0.33640 Eigenvalues --- 0.33650 0.33846 0.34112 0.34366 0.35181 Eigenvalues --- 0.36190 0.37048 0.38282 0.38433 0.39823 Eigenvalues --- 0.40620 0.40673 0.40803 0.40945 0.41418 Eigenvalues --- 0.41629 0.42058 0.42168 0.42395 0.42898 Eigenvalues --- 0.43077 0.44336 0.44502 0.44780 0.44951 Eigenvalues --- 0.45102 0.45685 0.45755 0.46161 0.46520 Eigenvalues --- 0.47198 0.47467 0.47484 0.48113 0.48498 Eigenvalues --- 0.49193 0.49582 0.50054 0.50090 0.53162 Eigenvalues --- 0.55461 0.57733 0.58739 0.69700 0.74975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.73129234D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62418 -4.75621 5.22931 0.00000 -1.09727 Iteration 1 RMS(Cart)= 0.03752620 RMS(Int)= 0.00074919 Iteration 2 RMS(Cart)= 0.00117758 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64883 0.00015 0.00020 0.00002 0.00022 2.64905 R2 2.64477 -0.00011 -0.00021 0.00001 -0.00019 2.64458 R3 2.04613 -0.00001 0.00002 -0.00003 -0.00001 2.04612 R4 2.64759 -0.00018 -0.00017 -0.00019 -0.00036 2.64724 R5 2.77396 -0.00009 -0.00007 -0.00021 -0.00028 2.77367 R6 2.64628 0.00003 0.00001 0.00003 0.00004 2.64632 R7 2.05075 0.00007 0.00004 0.00014 0.00018 2.05093 R8 2.64840 -0.00018 -0.00037 0.00010 -0.00028 2.64813 R9 2.66095 0.00004 0.00026 -0.00004 0.00022 2.66117 R10 2.65125 0.00016 0.00037 -0.00002 0.00036 2.65161 R11 2.05117 0.00000 0.00003 -0.00001 0.00002 2.05118 R12 2.77393 0.00011 0.00030 0.00004 0.00034 2.77428 R13 2.48909 0.00004 -0.00017 0.00005 -0.00012 2.48897 R14 2.61693 -0.00010 0.00008 -0.00015 -0.00008 2.61685 R15 2.44508 -0.00013 -0.00007 -0.00001 -0.00008 2.44499 R16 2.62000 -0.00014 -0.00079 0.00016 -0.00064 2.61936 R17 2.48655 0.00006 0.00025 -0.00008 0.00017 2.48672 R18 2.61086 0.00011 0.00052 -0.00009 0.00045 2.61131 R19 2.67827 0.00002 0.00006 0.00004 0.00010 2.67837 R20 2.64923 -0.00001 -0.00010 0.00002 -0.00008 2.64915 R21 2.61066 -0.00001 0.00003 0.00002 0.00004 2.61070 R22 2.63815 0.00000 -0.00007 0.00002 -0.00005 2.63810 R23 1.90265 0.00008 0.00014 0.00011 0.00025 1.90290 R24 2.61368 -0.00004 -0.00067 0.00024 -0.00044 2.61324 R25 1.90389 -0.00004 -0.00019 -0.00002 -0.00021 1.90367 R26 2.67810 -0.00005 0.00007 -0.00008 -0.00001 2.67809 R27 2.63739 0.00006 0.00019 -0.00002 0.00017 2.63755 R28 2.61356 0.00015 0.00027 -0.00002 0.00025 2.61382 R29 2.64847 -0.00002 0.00000 0.00000 -0.00001 2.64846 R30 2.62627 0.00003 0.00016 -0.00004 0.00012 2.62639 R31 2.05016 0.00000 -0.00001 -0.00001 -0.00002 2.05015 R32 2.66548 -0.00004 -0.00016 0.00003 -0.00013 2.66535 R33 2.05179 0.00000 0.00001 -0.00001 0.00000 2.05179 R34 2.63083 -0.00001 0.00007 -0.00005 0.00002 2.63085 R35 2.05188 0.00000 0.00002 -0.00001 0.00000 2.05189 R36 2.05178 0.00000 0.00002 -0.00001 0.00001 2.05179 R37 2.63147 -0.00002 -0.00010 0.00002 -0.00008 2.63139 R38 2.05188 0.00000 0.00001 -0.00002 -0.00001 2.05188 R39 2.66459 -0.00001 0.00002 0.00000 0.00001 2.66461 R40 2.05184 0.00001 0.00002 0.00000 0.00002 2.05186 R41 2.62693 0.00002 0.00003 -0.00002 0.00001 2.62694 R42 2.05180 0.00000 0.00001 -0.00001 0.00000 2.05180 R43 2.05017 -0.00001 -0.00001 -0.00001 -0.00002 2.05014 R44 2.73507 0.00010 0.00015 -0.00002 0.00013 2.73521 R45 2.07446 0.00004 0.00005 0.00000 0.00005 2.07451 R46 2.69136 0.00000 -0.00014 0.00001 -0.00013 2.69124 R47 2.66453 -0.00002 0.00001 -0.00005 -0.00004 2.66449 R48 2.65211 0.00003 0.00012 -0.00007 0.00005 2.65216 R49 2.53226 -0.00011 -0.00009 -0.00006 -0.00015 2.53211 R50 2.62374 -0.00005 -0.00012 0.00003 -0.00009 2.62365 R51 2.04967 0.00001 0.00004 0.00000 0.00003 2.04970 R52 2.65338 0.00005 0.00015 -0.00003 0.00012 2.65351 R53 2.05281 -0.00001 -0.00002 -0.00001 -0.00003 2.05278 R54 2.61752 -0.00001 -0.00006 0.00003 -0.00003 2.61749 R55 2.04980 0.00001 0.00003 -0.00001 0.00002 2.04981 R56 2.05511 -0.00001 -0.00003 0.00000 -0.00004 2.05507 R57 1.88284 0.00000 0.00012 -0.00013 -0.00001 1.88283 A1 2.10280 -0.00007 -0.00043 -0.00004 -0.00047 2.10233 A2 2.08902 0.00003 0.00025 -0.00002 0.00023 2.08925 A3 2.09123 0.00005 0.00017 0.00007 0.00024 2.09147 A4 2.08236 0.00009 0.00052 0.00013 0.00065 2.08302 A5 2.06929 0.00019 0.00082 0.00022 0.00105 2.07034 A6 2.13148 -0.00027 -0.00133 -0.00036 -0.00169 2.12980 A7 2.10771 -0.00004 -0.00015 -0.00013 -0.00028 2.10744 A8 2.13067 -0.00013 -0.00134 -0.00019 -0.00153 2.12914 A9 2.04453 0.00017 0.00126 0.00037 0.00164 2.04617 A10 2.08370 0.00003 -0.00015 0.00009 -0.00006 2.08364 A11 2.05212 0.00013 0.00060 -0.00005 0.00055 2.05267 A12 2.14694 -0.00016 -0.00042 -0.00003 -0.00045 2.14650 A13 2.10039 0.00002 0.00032 -0.00007 0.00025 2.10064 A14 2.07533 0.00001 -0.00010 0.00015 0.00005 2.07538 A15 2.10746 -0.00004 -0.00022 -0.00008 -0.00029 2.10716 A16 2.08862 -0.00002 -0.00006 0.00000 -0.00006 2.08857 A17 2.07360 0.00000 0.00029 -0.00026 0.00003 2.07363 A18 2.12095 0.00003 -0.00024 0.00026 0.00002 2.12097 A19 2.17184 0.00015 0.00087 0.00019 0.00107 2.17291 A20 2.15213 -0.00024 -0.00126 -0.00036 -0.00161 2.15051 A21 1.95922 0.00009 0.00040 0.00017 0.00054 1.95976 A22 2.11484 -0.00020 -0.00034 -0.00008 -0.00042 2.11442 A23 2.14175 0.00007 0.00030 0.00015 0.00046 2.14221 A24 2.17922 -0.00008 -0.00015 -0.00015 -0.00030 2.17892 A25 1.96218 0.00000 -0.00012 0.00000 -0.00014 1.96204 A26 1.84239 -0.00010 -0.00037 -0.00014 -0.00051 1.84188 A27 1.92603 0.00002 0.00011 0.00007 0.00018 1.92621 A28 2.26729 -0.00003 -0.00019 -0.00003 -0.00021 2.26708 A29 2.08987 0.00001 0.00008 -0.00005 0.00003 2.08990 A30 1.82358 -0.00001 -0.00001 -0.00002 -0.00005 1.82353 A31 2.13987 -0.00004 -0.00017 0.00003 -0.00013 2.13974 A32 2.31974 0.00005 0.00017 -0.00001 0.00018 2.31991 A33 1.87356 0.00001 -0.00014 -0.00008 -0.00018 1.87338 A34 2.21127 -0.00011 -0.00151 0.00003 -0.00139 2.20989 A35 2.19823 0.00010 0.00054 0.00018 0.00082 2.19905 A36 1.87070 0.00007 0.00068 -0.00015 0.00056 1.87126 A37 2.19721 -0.00004 0.00204 -0.00062 0.00149 2.19871 A38 2.19724 -0.00001 0.00199 -0.00059 0.00147 2.19871 A39 1.82387 0.00001 -0.00027 0.00007 -0.00022 1.82365 A40 2.31926 0.00006 0.00048 -0.00006 0.00043 2.31969 A41 2.14003 -0.00006 -0.00019 -0.00001 -0.00020 2.13983 A42 1.92696 -0.00003 0.00004 -0.00003 0.00001 1.92697 A43 2.08946 0.00007 0.00014 0.00004 0.00018 2.08964 A44 2.26677 -0.00005 -0.00018 -0.00001 -0.00019 2.26658 A45 1.84079 -0.00005 -0.00023 0.00010 -0.00013 1.84066 A46 2.05921 0.00001 0.00003 0.00001 0.00004 2.05925 A47 2.09746 0.00001 0.00005 -0.00001 0.00005 2.09751 A48 2.12652 -0.00002 -0.00008 -0.00001 -0.00009 2.12643 A49 2.11979 -0.00002 -0.00008 0.00002 -0.00006 2.11973 A50 2.08687 -0.00002 -0.00019 0.00002 -0.00017 2.08670 A51 2.07652 0.00004 0.00027 -0.00004 0.00023 2.07676 A52 2.12238 0.00001 0.00000 0.00000 0.00000 2.12239 A53 2.08050 0.00004 0.00030 -0.00005 0.00025 2.08075 A54 2.08031 -0.00004 -0.00031 0.00005 -0.00026 2.08005 A55 2.03526 0.00003 0.00013 -0.00001 0.00011 2.03537 A56 2.12994 0.00000 0.00010 -0.00003 0.00007 2.13001 A57 2.11799 -0.00003 -0.00023 0.00004 -0.00018 2.11780 A58 2.03573 0.00001 0.00003 0.00000 0.00003 2.03576 A59 2.12972 0.00001 0.00014 -0.00004 0.00010 2.12982 A60 2.11774 -0.00002 -0.00017 0.00004 -0.00013 2.11761 A61 2.12168 0.00002 0.00011 0.00000 0.00011 2.12179 A62 2.08059 -0.00005 -0.00031 0.00003 -0.00028 2.08031 A63 2.08092 0.00003 0.00020 -0.00003 0.00017 2.08109 A64 2.11992 -0.00002 -0.00007 -0.00001 -0.00009 2.11983 A65 2.07701 0.00001 0.00007 -0.00002 0.00006 2.07707 A66 2.08625 0.00001 0.00000 0.00003 0.00003 2.08628 A67 2.05953 -0.00002 -0.00002 -0.00001 -0.00003 2.05950 A68 2.09759 0.00001 -0.00005 0.00001 -0.00003 2.09755 A69 2.12606 0.00002 0.00007 0.00000 0.00007 2.12613 A70 2.13534 0.00013 0.00017 0.00005 0.00022 2.13556 A71 2.11330 -0.00015 -0.00045 -0.00002 -0.00047 2.11283 A72 2.03443 0.00002 0.00030 -0.00004 0.00026 2.03469 A73 2.11472 0.00005 -0.00013 0.00001 -0.00012 2.11460 A74 2.09229 -0.00008 -0.00004 0.00000 -0.00004 2.09224 A75 2.07618 0.00002 0.00017 -0.00001 0.00016 2.07634 A76 2.08335 -0.00002 -0.00012 0.00006 -0.00006 2.08329 A77 2.12754 0.00008 0.00011 -0.00006 0.00004 2.12759 A78 2.07229 -0.00006 0.00001 0.00001 0.00002 2.07231 A79 2.09747 0.00002 0.00007 -0.00005 0.00002 2.09749 A80 2.06297 0.00001 0.00005 0.00003 0.00008 2.06304 A81 2.12275 -0.00003 -0.00012 0.00002 -0.00010 2.12265 A82 2.11404 -0.00002 -0.00006 0.00001 -0.00005 2.11398 A83 2.08050 0.00003 0.00018 -0.00006 0.00012 2.08063 A84 2.08865 -0.00001 -0.00012 0.00005 -0.00007 2.08858 A85 2.07835 0.00002 0.00006 0.00002 0.00007 2.07843 A86 2.10163 -0.00002 -0.00014 0.00003 -0.00011 2.10152 A87 2.10320 0.00000 0.00008 -0.00005 0.00003 2.10324 A88 2.11698 -0.00002 -0.00012 -0.00002 -0.00014 2.11684 A89 2.06780 0.00004 0.00017 0.00002 0.00019 2.06799 A90 2.09840 -0.00002 -0.00005 0.00000 -0.00004 2.09836 A91 1.87040 -0.00005 -0.00021 -0.00038 -0.00060 1.86981 D1 0.00522 0.00000 0.00363 -0.00129 0.00234 0.00756 D2 -3.12667 0.00001 0.00229 -0.00099 0.00130 -3.12538 D3 3.12914 -0.00001 0.00296 -0.00093 0.00202 3.13117 D4 -0.00275 0.00000 0.00161 -0.00063 0.00098 -0.00177 D5 -0.02355 0.00000 -0.00016 -0.00013 -0.00029 -0.02384 D6 3.11144 -0.00001 -0.00182 0.00056 -0.00126 3.11018 D7 3.13574 0.00001 0.00052 -0.00049 0.00002 3.13576 D8 -0.01246 0.00000 -0.00114 0.00020 -0.00094 -0.01341 D9 0.02799 0.00000 -0.00440 0.00158 -0.00282 0.02517 D10 -3.13921 0.00004 -0.01374 0.00393 -0.00981 3.13416 D11 -3.12367 -0.00001 -0.00299 0.00127 -0.00172 -3.12539 D12 -0.00768 0.00003 -0.01234 0.00362 -0.00872 -0.01640 D13 -0.01492 0.00003 -0.07786 0.01815 -0.05971 -0.07463 D14 3.12737 0.00002 -0.07825 0.01851 -0.05974 3.06763 D15 3.13666 0.00004 -0.07925 0.01845 -0.06079 3.07586 D16 -0.00424 0.00003 -0.07965 0.01882 -0.06083 -0.06506 D17 -0.04230 0.00000 0.00166 -0.00043 0.00123 -0.04106 D18 3.12935 0.00002 0.00049 -0.00058 -0.00009 3.12926 D19 3.12368 -0.00004 0.01062 -0.00267 0.00795 3.13163 D20 0.01214 -0.00002 0.00945 -0.00282 0.00663 0.01876 D21 0.02358 0.00000 0.00188 -0.00102 0.00086 0.02444 D22 -3.11447 -0.00002 0.00078 -0.00156 -0.00078 -3.11524 D23 3.13341 -0.00001 0.00313 -0.00086 0.00227 3.13568 D24 -0.00464 -0.00003 0.00204 -0.00140 0.00064 -0.00400 D25 -2.52302 -0.00005 0.00138 0.00156 0.00294 -2.52008 D26 0.64980 -0.00003 0.00016 0.00140 0.00156 0.65135 D27 0.00902 0.00000 -0.00261 0.00130 -0.00132 0.00770 D28 -3.12578 0.00001 -0.00091 0.00059 -0.00032 -3.12611 D29 -3.13619 0.00002 -0.00150 0.00185 0.00035 -3.13584 D30 0.01220 0.00003 0.00020 0.00114 0.00134 0.01354 D31 -2.84821 0.00009 0.00644 0.00189 0.00832 -2.83989 D32 0.30350 0.00003 0.00201 0.00311 0.00512 0.30861 D33 0.28665 0.00008 0.00475 0.00259 0.00734 0.29398 D34 -2.84483 0.00002 0.00032 0.00381 0.00413 -2.84070 D35 3.14140 -0.00001 -0.00201 0.00110 -0.00091 3.14049 D36 -0.00083 0.00000 -0.00165 0.00077 -0.00088 -0.00170 D37 -3.14057 0.00001 0.00355 -0.00127 0.00229 -3.13828 D38 -0.01474 0.00004 -0.03237 0.00762 -0.02476 -0.03950 D39 0.00164 0.00000 0.00320 -0.00094 0.00226 0.00390 D40 3.12748 0.00003 -0.03273 0.00794 -0.02479 3.10268 D41 -3.09230 0.00000 0.00024 -0.00048 -0.00024 -3.09254 D42 0.06586 -0.00008 -0.00082 -0.00003 -0.00085 0.06501 D43 3.12796 0.00001 0.00068 -0.00002 0.00066 3.12862 D44 0.18033 -0.00011 -0.02658 0.00731 -0.01927 0.16107 D45 -0.02261 0.00006 0.00461 -0.00110 0.00351 -0.01910 D46 -2.97024 -0.00006 -0.02265 0.00623 -0.01642 -2.98666 D47 -3.13745 -0.00001 0.00030 0.00029 0.00059 -3.13686 D48 0.01335 -0.00006 -0.00373 0.00140 -0.00233 0.01102 D49 -0.00029 0.00000 -0.00049 -0.00032 -0.00081 -0.00110 D50 3.14090 0.00000 -0.00031 -0.00027 -0.00058 3.14031 D51 0.00125 0.00000 0.00236 -0.00023 0.00213 0.00338 D52 -3.14157 0.00000 0.00202 -0.00026 0.00176 -3.13981 D53 -3.13998 0.00000 0.00220 -0.00027 0.00192 -3.13806 D54 0.00039 0.00000 0.00186 -0.00031 0.00155 0.00194 D55 -3.14141 -0.00001 -0.00163 0.00002 -0.00160 3.14017 D56 -0.00027 0.00000 -0.00090 0.00019 -0.00071 -0.00098 D57 -0.00026 -0.00001 -0.00143 0.00008 -0.00135 -0.00161 D58 3.14088 0.00000 -0.00071 0.00025 -0.00046 3.14042 D59 -0.00167 0.00000 -0.00321 0.00066 -0.00255 -0.00422 D60 -3.12766 -0.00003 0.03245 -0.00813 0.02431 -3.10334 D61 3.14132 0.00000 -0.00283 0.00071 -0.00212 3.13920 D62 0.01534 -0.00003 0.03284 -0.00809 0.02474 0.04008 D63 -0.00040 0.00001 -0.00090 0.00043 -0.00047 -0.00087 D64 -3.14147 0.00000 -0.00068 0.00018 -0.00050 3.14122 D65 3.13958 0.00001 -0.00134 0.00038 -0.00096 3.13862 D66 -0.00148 0.00000 -0.00112 0.00013 -0.00099 -0.00247 D67 0.02107 -0.00003 -0.00332 0.00030 -0.00302 0.01805 D68 -3.12809 -0.00001 -0.00025 -0.00006 -0.00031 -3.12840 D69 2.96870 0.00009 0.02395 -0.00704 0.01691 2.98561 D70 -0.18046 0.00011 0.02702 -0.00740 0.01962 -0.16084 D71 -0.01395 0.00000 0.00122 0.00053 0.00175 -0.01220 D72 3.12766 0.00001 0.00218 -0.00019 0.00199 3.12965 D73 3.13422 -0.00002 -0.00146 0.00085 -0.00061 3.13362 D74 -0.00735 -0.00001 -0.00049 0.00012 -0.00037 -0.00772 D75 -3.13027 -0.00002 -0.00281 0.00037 -0.00244 -3.13271 D76 0.01068 -0.00001 -0.00268 0.00046 -0.00222 0.00846 D77 0.00263 0.00001 0.00072 -0.00004 0.00068 0.00330 D78 -3.13961 0.00002 0.00085 0.00005 0.00090 -3.13871 D79 0.00074 0.00004 0.00149 -0.00118 0.00030 0.00104 D80 -3.14088 0.00002 0.00040 -0.00036 0.00004 -3.14084 D81 0.00675 0.00000 -0.00008 -0.00014 -0.00022 0.00653 D82 -3.13748 0.00000 -0.00042 0.00030 -0.00012 -3.13760 D83 -3.13482 0.00002 0.00110 -0.00103 0.00007 -3.13475 D84 0.00414 0.00001 0.00075 -0.00059 0.00017 0.00431 D85 0.00018 0.00000 0.00016 0.00000 0.00017 0.00034 D86 3.14153 0.00001 0.00045 0.00011 0.00055 -3.14110 D87 -3.14096 -0.00001 -0.00057 -0.00017 -0.00074 3.14149 D88 0.00040 0.00000 -0.00029 -0.00007 -0.00036 0.00004 D89 -0.00021 0.00001 0.00079 0.00013 0.00093 0.00072 D90 3.14151 0.00000 0.00031 -0.00003 0.00028 -3.14140 D91 -3.14157 0.00000 0.00051 0.00003 0.00054 -3.14102 D92 0.00015 0.00000 0.00003 -0.00013 -0.00010 0.00005 D93 0.00031 -0.00001 -0.00042 -0.00034 -0.00076 -0.00045 D94 3.14137 0.00000 -0.00064 -0.00009 -0.00073 3.14065 D95 -3.14141 -0.00001 0.00007 -0.00017 -0.00011 -3.14152 D96 -0.00034 0.00001 -0.00015 0.00007 -0.00008 -0.00042 D97 0.00239 0.00000 -0.00040 -0.00001 -0.00041 0.00198 D98 -3.14077 0.00000 -0.00049 0.00006 -0.00043 -3.14120 D99 -3.13856 -0.00001 -0.00053 -0.00010 -0.00063 -3.13919 D100 0.00146 -0.00002 -0.00063 -0.00003 -0.00066 0.00080 D101 -0.00278 -0.00001 -0.00015 -0.00001 -0.00016 -0.00294 D102 3.13895 0.00000 0.00038 -0.00015 0.00023 3.13919 D103 3.14039 0.00000 -0.00005 -0.00009 -0.00014 3.14025 D104 -0.00106 0.00001 0.00047 -0.00022 0.00025 -0.00081 D105 -0.00193 0.00001 0.00039 0.00009 0.00048 -0.00145 D106 -3.14084 0.00001 0.00074 -0.00036 0.00038 -3.14046 D107 3.13952 -0.00001 -0.00014 0.00022 0.00008 3.13960 D108 0.00061 0.00000 0.00021 -0.00023 -0.00002 0.00059 D109 0.01166 -0.00007 -0.00146 0.00044 -0.00103 0.01063 D110 -3.12939 -0.00008 -0.00106 0.00044 -0.00062 -3.13001 D111 3.13738 0.00000 -0.00045 0.00000 -0.00045 3.13693 D112 -0.00367 0.00000 -0.00004 0.00000 -0.00004 -0.00371 D113 3.13842 -0.00002 0.00020 0.00010 0.00030 3.13872 D114 -0.00483 -0.00002 0.00046 -0.00004 0.00042 -0.00440 D115 -0.00371 -0.00001 -0.00021 0.00011 -0.00010 -0.00381 D116 3.13623 -0.00002 0.00005 -0.00003 0.00002 3.13625 D117 -3.13827 0.00001 -0.00027 -0.00002 -0.00029 -3.13856 D118 0.00295 0.00000 -0.00031 -0.00011 -0.00042 0.00254 D119 0.00386 0.00001 0.00013 -0.00003 0.00011 0.00396 D120 -3.13811 0.00000 0.00009 -0.00011 -0.00002 -3.13813 D121 0.00123 0.00001 0.00015 -0.00006 0.00009 0.00132 D122 -3.14076 0.00000 0.00004 -0.00001 0.00003 -3.14074 D123 -3.13875 0.00002 -0.00011 0.00007 -0.00003 -3.13879 D124 0.00243 0.00001 -0.00022 0.00013 -0.00009 0.00234 D125 -0.00277 -0.00006 -0.00154 0.00025 -0.00130 -0.00407 D126 3.13717 -0.00007 -0.00128 0.00011 -0.00117 3.13600 D127 0.00122 0.00000 -0.00001 -0.00006 -0.00007 0.00114 D128 -3.14149 0.00000 -0.00009 0.00008 -0.00001 -3.14151 D129 -3.13995 0.00001 0.00011 -0.00012 -0.00001 -3.13997 D130 0.00052 0.00000 0.00002 0.00002 0.00005 0.00057 D131 -0.00113 0.00000 -0.00007 0.00014 0.00007 -0.00105 D132 3.14012 0.00000 -0.00029 0.00009 -0.00019 3.13992 D133 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D134 -0.00035 0.00000 -0.00020 -0.00005 -0.00025 -0.00060 D135 -0.00146 0.00000 0.00001 -0.00010 -0.00009 -0.00155 D136 3.14051 0.00001 0.00005 -0.00001 0.00004 3.14055 D137 3.14049 0.00000 0.00022 -0.00005 0.00018 3.14066 D138 -0.00073 0.00001 0.00027 0.00004 0.00031 -0.00042 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.295852 0.001800 NO RMS Displacement 0.037794 0.001200 NO Predicted change in Energy=-2.043672D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409049 0.563065 0.016292 2 6 0 -1.338098 -0.836429 -0.022078 3 6 0 -0.085522 -1.458421 -0.103198 4 6 0 1.091255 -0.699420 -0.115808 5 6 0 1.007544 0.699271 -0.096361 6 6 0 -0.242294 1.334116 -0.034971 7 6 0 -2.588032 -1.605029 0.013302 8 7 0 2.314748 -1.393367 -0.183713 9 6 0 -0.360637 2.797421 -0.032690 10 7 0 -3.785227 -1.075930 0.160109 11 6 0 -4.665727 -2.140670 0.136852 12 6 0 -3.961867 -3.359118 -0.032835 13 7 0 -2.634224 -2.983956 -0.105141 14 7 0 0.672765 3.633695 -0.425147 15 6 0 0.212417 4.932965 -0.314265 16 6 0 -1.109738 4.799826 0.178267 17 7 0 -1.431939 3.464477 0.340112 18 6 0 -6.062744 -2.154809 0.252542 19 6 0 -6.709689 -3.383440 0.193041 20 6 0 -5.992010 -4.585551 0.022125 21 6 0 -4.604704 -4.596828 -0.093814 22 6 0 0.794915 6.173362 -0.579191 23 6 0 0.010764 7.297073 -0.331476 24 6 0 -1.304425 7.184757 0.164408 25 6 0 -1.878158 5.945649 0.424926 26 6 0 3.363087 -0.964289 0.441497 27 6 0 4.648029 -1.623130 0.342248 28 6 0 4.821736 -2.780999 -0.468518 29 6 0 6.085203 -3.387828 -0.540028 30 6 0 7.153076 -2.862835 0.175248 31 6 0 6.996790 -1.723649 0.981189 32 6 0 5.753250 -1.118414 1.057661 33 8 0 3.810725 -3.313728 -1.168145 34 1 0 -2.374643 1.050101 0.069190 35 1 0 0.019632 -2.538323 -0.128599 36 1 0 1.923694 1.280325 -0.131344 37 1 0 -1.852465 -3.600297 -0.256699 38 1 0 1.532805 3.345978 -0.863742 39 1 0 -6.608537 -1.226431 0.383734 40 1 0 -7.791247 -3.424017 0.279396 41 1 0 -6.534362 -5.525287 -0.019607 42 1 0 -4.056433 -5.524848 -0.224397 43 1 0 1.808043 6.264456 -0.958992 44 1 0 0.422748 8.283154 -0.523486 45 1 0 -1.878106 8.088771 0.344778 46 1 0 -2.889813 5.852391 0.805505 47 1 0 3.312971 -0.080806 1.091170 48 1 0 6.196491 -4.268180 -1.163785 49 1 0 8.124173 -3.345030 0.108382 50 1 0 7.838701 -1.324144 1.536335 51 1 0 5.611077 -0.235831 1.676925 52 1 0 3.004373 -2.756466 -0.989346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943850 0.0813339 0.0443426 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5948573112 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257698 A.U. after 11 cycles Convg = 0.9112D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029987 0.000001340 -0.000071488 2 6 0.000006596 -0.000026883 0.000028920 3 6 0.000021544 0.000011988 -0.000009686 4 6 -0.000046692 0.000054465 -0.000052883 5 6 0.000068311 -0.000023468 0.000117295 6 6 -0.000093165 0.000000063 0.000030052 7 6 0.000040640 0.000014012 0.000023703 8 7 0.000090220 -0.000020320 -0.000051465 9 6 0.000158323 0.000067418 -0.000061321 10 7 0.000010108 0.000026738 -0.000014979 11 6 -0.000049754 -0.000025020 0.000038650 12 6 0.000029974 0.000031213 0.000019586 13 7 -0.000045134 -0.000061840 0.000009427 14 7 -0.000144607 -0.000139613 0.000007201 15 6 0.000025567 0.000030169 0.000067601 16 6 0.000071834 0.000037503 -0.000084166 17 7 -0.000098941 -0.000041914 0.000048188 18 6 0.000017781 -0.000011726 -0.000018202 19 6 -0.000011748 -0.000009717 0.000030913 20 6 -0.000017539 0.000015507 -0.000019709 21 6 -0.000008842 0.000001165 -0.000021789 22 6 -0.000005041 -0.000013927 -0.000027589 23 6 -0.000013472 -0.000005057 0.000010262 24 6 0.000007831 -0.000003693 -0.000008846 25 6 -0.000016346 0.000023101 0.000020964 26 6 -0.000064583 0.000021296 0.000028545 27 6 0.000057946 -0.000019718 0.000011873 28 6 -0.000037088 0.000002301 0.000012838 29 6 0.000020862 0.000019199 -0.000011085 30 6 -0.000000705 -0.000028911 0.000033742 31 6 -0.000016390 0.000005805 -0.000015572 32 6 -0.000014887 0.000003999 -0.000020226 33 8 0.000051010 -0.000004940 -0.000007130 34 1 0.000000303 -0.000004227 0.000002431 35 1 0.000003698 -0.000021971 -0.000023752 36 1 0.000005266 0.000015055 -0.000008690 37 1 -0.000008161 0.000044972 -0.000026731 38 1 0.000039710 0.000065591 0.000013102 39 1 -0.000004767 0.000002498 0.000002067 40 1 -0.000000813 0.000003625 -0.000011304 41 1 0.000009316 -0.000000808 0.000007333 42 1 -0.000003166 -0.000003981 0.000001817 43 1 -0.000002863 -0.000008472 -0.000005817 44 1 0.000015004 0.000000299 0.000004087 45 1 -0.000001738 -0.000006138 -0.000000685 46 1 0.000003011 -0.000003147 0.000002070 47 1 -0.000022694 -0.000009616 -0.000027711 48 1 0.000005358 0.000000186 0.000003901 49 1 0.000000843 0.000004205 -0.000005128 50 1 0.000003319 0.000002836 0.000004961 51 1 0.000011242 -0.000002346 0.000001908 52 1 -0.000076468 -0.000009097 0.000022518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158323 RMS 0.000037780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115525 RMS 0.000021076 Search for a local minimum. Step number 32 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 3.00D-07 DEPred=-2.04D-06 R=-1.47D-01 Trust test=-1.47D-01 RLast= 1.37D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00003 0.00238 0.00778 0.00843 0.01200 Eigenvalues --- 0.01603 0.01738 0.01766 0.01791 0.01825 Eigenvalues --- 0.01848 0.01913 0.01916 0.01926 0.01943 Eigenvalues --- 0.01945 0.01979 0.02001 0.02009 0.02019 Eigenvalues --- 0.02023 0.02024 0.02036 0.02042 0.02048 Eigenvalues --- 0.02056 0.02072 0.02073 0.02081 0.02088 Eigenvalues --- 0.02107 0.02111 0.02118 0.02126 0.02134 Eigenvalues --- 0.02148 0.02155 0.02163 0.02169 0.02173 Eigenvalues --- 0.02217 0.02229 0.02259 0.02324 0.02790 Eigenvalues --- 0.03217 0.03352 0.03743 0.07829 0.13512 Eigenvalues --- 0.14401 0.15520 0.15745 0.15918 0.15994 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16015 0.16024 0.16041 Eigenvalues --- 0.16118 0.16181 0.19588 0.21419 0.21875 Eigenvalues --- 0.21983 0.22023 0.22553 0.22584 0.22665 Eigenvalues --- 0.22841 0.23220 0.23520 0.23549 0.23887 Eigenvalues --- 0.24067 0.24434 0.24521 0.24621 0.24777 Eigenvalues --- 0.25001 0.25225 0.25701 0.27127 0.28197 Eigenvalues --- 0.29100 0.30586 0.32650 0.33387 0.33392 Eigenvalues --- 0.33397 0.33408 0.33415 0.33439 0.33468 Eigenvalues --- 0.33537 0.33559 0.33594 0.33630 0.33650 Eigenvalues --- 0.33794 0.34003 0.34183 0.34358 0.35164 Eigenvalues --- 0.36797 0.37720 0.38194 0.38865 0.39810 Eigenvalues --- 0.40657 0.40698 0.40886 0.41042 0.41471 Eigenvalues --- 0.41791 0.42056 0.42213 0.42884 0.43013 Eigenvalues --- 0.43421 0.44032 0.44499 0.44810 0.44946 Eigenvalues --- 0.45412 0.45652 0.45855 0.46410 0.46943 Eigenvalues --- 0.47315 0.47470 0.47486 0.48216 0.48630 Eigenvalues --- 0.49404 0.49583 0.49897 0.51639 0.53404 Eigenvalues --- 0.57733 0.58607 0.67784 0.71966 0.77756 Eigenvalue 1 is 3.47D-05 Eigenvector: D15 D16 D13 D14 D38 1 -0.45212 -0.45118 -0.44248 -0.44154 -0.18927 D62 D40 D60 D31 D10 1 0.18895 -0.18843 0.18428 0.07788 -0.07658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.07183158D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17738 1.49770 -6.26716 8.02129 -3.42921 Iteration 1 RMS(Cart)= 0.02328583 RMS(Int)= 0.00029282 Iteration 2 RMS(Cart)= 0.00044855 RMS(Int)= 0.00001516 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64905 0.00005 0.00006 0.00005 0.00010 2.64915 R2 2.64458 -0.00004 -0.00007 0.00001 -0.00007 2.64451 R3 2.04612 0.00000 0.00001 -0.00001 0.00000 2.04612 R4 2.64724 0.00002 0.00000 0.00000 0.00000 2.64724 R5 2.77367 0.00005 0.00004 0.00003 0.00006 2.77374 R6 2.64632 -0.00001 -0.00002 -0.00001 -0.00003 2.64630 R7 2.05093 -0.00002 -0.00002 -0.00001 -0.00004 2.05089 R8 2.64813 -0.00010 -0.00013 -0.00008 -0.00020 2.64792 R9 2.66117 0.00000 0.00014 -0.00008 0.00006 2.66123 R10 2.65161 0.00003 0.00014 -0.00002 0.00011 2.65172 R11 2.05118 0.00001 0.00000 0.00003 0.00003 2.05122 R12 2.77428 0.00001 0.00010 -0.00002 0.00009 2.77437 R13 2.48897 0.00002 -0.00007 0.00001 -0.00006 2.48891 R14 2.61685 0.00001 0.00009 -0.00002 0.00009 2.61694 R15 2.44499 -0.00008 -0.00001 -0.00004 -0.00005 2.44494 R16 2.61936 -0.00007 -0.00026 -0.00002 -0.00028 2.61909 R17 2.48672 0.00003 0.00007 0.00002 0.00009 2.48681 R18 2.61131 0.00004 0.00014 0.00004 0.00015 2.61146 R19 2.67837 -0.00001 0.00000 0.00001 0.00000 2.67837 R20 2.64915 0.00000 -0.00001 -0.00001 -0.00002 2.64913 R21 2.61070 0.00001 0.00000 0.00003 0.00005 2.61076 R22 2.63810 0.00000 -0.00001 -0.00002 -0.00002 2.63808 R23 1.90290 -0.00003 0.00000 -0.00001 -0.00001 1.90289 R24 2.61324 -0.00003 -0.00026 0.00002 -0.00023 2.61301 R25 1.90367 0.00001 -0.00006 0.00002 -0.00005 1.90363 R26 2.67809 -0.00001 0.00003 0.00000 0.00003 2.67811 R27 2.63755 0.00002 0.00008 0.00000 0.00008 2.63763 R28 2.61382 0.00005 0.00006 0.00003 0.00008 2.61390 R29 2.64846 -0.00001 0.00002 -0.00002 -0.00001 2.64846 R30 2.62639 0.00001 0.00004 0.00002 0.00006 2.62645 R31 2.05015 0.00000 -0.00001 0.00000 -0.00001 2.05014 R32 2.66535 -0.00001 -0.00002 -0.00003 -0.00005 2.66529 R33 2.05179 0.00000 0.00001 0.00000 0.00000 2.05179 R34 2.63085 0.00001 0.00002 0.00001 0.00003 2.63089 R35 2.05189 0.00000 0.00001 0.00000 0.00001 2.05190 R36 2.05179 0.00000 0.00001 0.00000 0.00001 2.05179 R37 2.63139 -0.00001 -0.00005 0.00002 -0.00004 2.63136 R38 2.05188 0.00000 0.00001 -0.00001 0.00000 2.05188 R39 2.66461 0.00000 0.00003 -0.00002 0.00001 2.66461 R40 2.05186 0.00000 0.00001 0.00000 0.00001 2.05187 R41 2.62694 0.00001 -0.00001 0.00002 0.00001 2.62695 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 -0.00001 -0.00001 2.05014 R44 2.73521 0.00002 0.00009 -0.00006 0.00002 2.73523 R45 2.07451 0.00002 0.00000 0.00003 0.00003 2.07454 R46 2.69124 0.00003 -0.00006 0.00006 0.00000 2.69124 R47 2.66449 0.00000 0.00001 0.00000 0.00001 2.66450 R48 2.65216 0.00003 0.00003 0.00003 0.00006 2.65221 R49 2.53211 0.00003 0.00000 0.00004 0.00004 2.53215 R50 2.62365 -0.00002 -0.00003 -0.00002 -0.00004 2.62361 R51 2.04970 0.00000 0.00001 0.00000 0.00001 2.04971 R52 2.65351 0.00001 0.00004 0.00001 0.00005 2.65355 R53 2.05278 0.00000 0.00000 0.00000 -0.00001 2.05277 R54 2.61749 -0.00001 -0.00001 -0.00002 -0.00003 2.61747 R55 2.04981 0.00000 0.00001 0.00000 0.00001 2.04982 R56 2.05507 0.00000 -0.00001 0.00000 -0.00001 2.05506 R57 1.88283 0.00004 0.00003 0.00006 0.00009 1.88292 A1 2.10233 -0.00001 -0.00013 -0.00001 -0.00014 2.10219 A2 2.08925 0.00000 0.00006 0.00002 0.00008 2.08933 A3 2.09147 0.00001 0.00007 -0.00001 0.00005 2.09152 A4 2.08302 -0.00003 0.00009 0.00003 0.00011 2.08313 A5 2.07034 -0.00001 0.00020 0.00002 0.00022 2.07056 A6 2.12980 0.00004 -0.00028 -0.00005 -0.00033 2.12947 A7 2.10744 0.00000 0.00005 -0.00008 -0.00003 2.10740 A8 2.12914 0.00000 -0.00036 -0.00002 -0.00039 2.12875 A9 2.04617 -0.00001 0.00018 0.00012 0.00029 2.04646 A10 2.08364 0.00002 -0.00009 0.00008 -0.00002 2.08362 A11 2.05267 0.00006 0.00014 0.00017 0.00030 2.05297 A12 2.14650 -0.00008 -0.00003 -0.00024 -0.00027 2.14623 A13 2.10064 0.00000 0.00009 0.00001 0.00009 2.10074 A14 2.07538 0.00000 0.00000 -0.00006 -0.00006 2.07532 A15 2.10716 -0.00001 -0.00009 0.00006 -0.00003 2.10713 A16 2.08857 0.00001 0.00002 -0.00002 0.00000 2.08857 A17 2.07363 0.00003 0.00015 0.00001 0.00016 2.07379 A18 2.12097 -0.00004 -0.00017 0.00001 -0.00016 2.12080 A19 2.17291 -0.00002 0.00018 0.00007 0.00023 2.17315 A20 2.15051 0.00005 -0.00026 -0.00003 -0.00031 2.15021 A21 1.95976 -0.00003 0.00007 -0.00004 0.00007 1.95983 A22 2.11442 -0.00008 0.00004 -0.00027 -0.00023 2.11420 A23 2.14221 -0.00001 0.00005 0.00001 0.00006 2.14227 A24 2.17892 -0.00001 -0.00001 -0.00002 -0.00004 2.17888 A25 1.96204 0.00002 -0.00003 0.00001 -0.00001 1.96202 A26 1.84188 0.00002 -0.00007 0.00004 -0.00004 1.84185 A27 1.92621 -0.00001 0.00002 -0.00003 -0.00002 1.92619 A28 2.26708 0.00000 -0.00005 0.00001 -0.00004 2.26703 A29 2.08990 0.00001 0.00003 0.00002 0.00006 2.08996 A30 1.82353 0.00000 0.00001 -0.00001 0.00004 1.82357 A31 2.13974 -0.00002 -0.00004 -0.00004 -0.00008 2.13965 A32 2.31991 0.00002 0.00002 0.00004 0.00004 2.31996 A33 1.87338 0.00003 -0.00004 0.00004 -0.00007 1.87331 A34 2.20989 -0.00003 -0.00051 -0.00005 -0.00072 2.20916 A35 2.19905 0.00000 0.00001 0.00008 -0.00006 2.19899 A36 1.87126 0.00002 0.00023 -0.00001 0.00019 1.87146 A37 2.19871 -0.00001 0.00082 -0.00013 0.00064 2.19935 A38 2.19871 0.00001 0.00084 -0.00016 0.00063 2.19934 A39 1.82365 0.00001 -0.00010 0.00003 -0.00006 1.82359 A40 2.31969 0.00002 0.00014 0.00002 0.00015 2.31985 A41 2.13983 -0.00002 -0.00003 -0.00005 -0.00009 2.13974 A42 1.92697 -0.00001 0.00004 -0.00004 0.00000 1.92696 A43 2.08964 0.00003 0.00001 0.00006 0.00007 2.08971 A44 2.26658 -0.00002 -0.00004 -0.00002 -0.00007 2.26651 A45 1.84066 -0.00004 -0.00010 0.00001 -0.00009 1.84057 A46 2.05925 0.00000 -0.00001 0.00001 0.00000 2.05924 A47 2.09751 0.00000 0.00001 0.00001 0.00002 2.09753 A48 2.12643 -0.00001 0.00000 -0.00002 -0.00001 2.12642 A49 2.11973 -0.00001 -0.00001 -0.00002 -0.00004 2.11969 A50 2.08670 0.00000 -0.00004 -0.00002 -0.00006 2.08664 A51 2.07676 0.00002 0.00006 0.00004 0.00009 2.07685 A52 2.12239 0.00000 0.00000 0.00001 0.00001 2.12240 A53 2.08075 0.00001 0.00008 0.00003 0.00010 2.08085 A54 2.08005 -0.00001 -0.00008 -0.00003 -0.00011 2.07994 A55 2.03537 0.00002 0.00002 0.00003 0.00005 2.03542 A56 2.13001 0.00000 0.00003 0.00000 0.00002 2.13003 A57 2.11780 -0.00001 -0.00005 -0.00002 -0.00008 2.11773 A58 2.03576 0.00000 0.00000 0.00001 0.00002 2.03577 A59 2.12982 0.00001 0.00002 0.00002 0.00004 2.12986 A60 2.11761 -0.00001 -0.00002 -0.00003 -0.00006 2.11755 A61 2.12179 0.00001 0.00003 0.00002 0.00004 2.12183 A62 2.08031 -0.00002 -0.00007 -0.00005 -0.00012 2.08018 A63 2.08109 0.00001 0.00005 0.00003 0.00008 2.08117 A64 2.11983 -0.00001 -0.00001 -0.00001 -0.00003 2.11980 A65 2.07707 0.00000 0.00001 0.00001 0.00002 2.07709 A66 2.08628 0.00000 0.00000 0.00000 0.00000 2.08629 A67 2.05950 -0.00001 0.00001 -0.00002 -0.00002 2.05948 A68 2.09755 0.00000 -0.00002 0.00001 -0.00001 2.09754 A69 2.12613 0.00001 0.00001 0.00001 0.00003 2.12616 A70 2.13556 0.00001 0.00007 -0.00012 -0.00005 2.13552 A71 2.11283 -0.00003 -0.00013 -0.00002 -0.00015 2.11267 A72 2.03469 0.00002 0.00007 0.00014 0.00020 2.03490 A73 2.11460 0.00002 -0.00002 -0.00001 -0.00003 2.11457 A74 2.09224 -0.00004 -0.00001 -0.00004 -0.00005 2.09219 A75 2.07634 0.00001 0.00003 0.00006 0.00009 2.07642 A76 2.08329 -0.00003 -0.00001 -0.00008 -0.00009 2.08320 A77 2.12759 0.00008 -0.00002 0.00017 0.00016 2.12774 A78 2.07231 -0.00004 0.00003 -0.00009 -0.00006 2.07224 A79 2.09749 0.00002 0.00002 0.00003 0.00005 2.09755 A80 2.06304 0.00000 0.00003 -0.00001 0.00002 2.06306 A81 2.12265 -0.00002 -0.00005 -0.00002 -0.00007 2.12258 A82 2.11398 0.00000 -0.00003 0.00001 -0.00002 2.11396 A83 2.08063 0.00001 0.00006 0.00001 0.00007 2.08070 A84 2.08858 -0.00001 -0.00003 -0.00002 -0.00005 2.08853 A85 2.07843 0.00001 0.00002 0.00000 0.00002 2.07845 A86 2.10152 -0.00001 -0.00004 -0.00001 -0.00005 2.10147 A87 2.10324 0.00000 0.00002 0.00001 0.00003 2.10327 A88 2.11684 0.00000 -0.00003 -0.00002 -0.00005 2.11679 A89 2.06799 0.00001 0.00005 0.00002 0.00008 2.06807 A90 2.09836 -0.00001 -0.00003 0.00000 -0.00003 2.09833 A91 1.86981 0.00012 -0.00015 0.00052 0.00037 1.87018 D1 0.00756 0.00000 0.00187 -0.00022 0.00165 0.00920 D2 -3.12538 0.00000 0.00107 -0.00018 0.00089 -3.12449 D3 3.13117 0.00000 0.00171 -0.00029 0.00142 3.13259 D4 -0.00177 0.00000 0.00091 -0.00024 0.00067 -0.00110 D5 -0.02384 0.00000 0.00010 -0.00008 0.00002 -0.02382 D6 3.11018 0.00000 -0.00065 -0.00015 -0.00080 3.10938 D7 3.13576 0.00001 0.00026 -0.00001 0.00025 3.13601 D8 -0.01341 0.00000 -0.00049 -0.00008 -0.00058 -0.01399 D9 0.02517 0.00000 -0.00242 0.00030 -0.00212 0.02305 D10 3.13416 0.00001 -0.00763 0.00079 -0.00684 3.12733 D11 -3.12539 -0.00001 -0.00159 0.00026 -0.00134 -3.12672 D12 -0.01640 0.00001 -0.00680 0.00075 -0.00605 -0.02245 D13 -0.07463 0.00002 -0.04053 0.00299 -0.03755 -0.11218 D14 3.06763 0.00001 -0.04076 0.00303 -0.03773 3.02990 D15 3.07586 0.00002 -0.04136 0.00303 -0.03832 3.03754 D16 -0.06506 0.00001 -0.04158 0.00308 -0.03851 -0.10357 D17 -0.04106 0.00000 0.00100 -0.00008 0.00092 -0.04015 D18 3.12926 0.00001 0.00039 -0.00012 0.00027 3.12953 D19 3.13163 -0.00002 0.00597 -0.00055 0.00543 3.13705 D20 0.01876 0.00000 0.00536 -0.00058 0.00478 0.02355 D21 0.02444 0.00000 0.00100 -0.00022 0.00078 0.02522 D22 -3.11524 0.00000 0.00062 -0.00051 0.00011 -3.11514 D23 3.13568 -0.00001 0.00165 -0.00018 0.00147 3.13715 D24 -0.00400 -0.00002 0.00126 -0.00047 0.00080 -0.00320 D25 -2.52008 -0.00003 0.00008 0.00017 0.00024 -2.51984 D26 0.65135 -0.00002 -0.00056 0.00013 -0.00043 0.65092 D27 0.00770 0.00000 -0.00155 0.00030 -0.00125 0.00645 D28 -3.12611 0.00000 -0.00077 0.00037 -0.00040 -3.12651 D29 -3.13584 0.00000 -0.00116 0.00060 -0.00056 -3.13640 D30 0.01354 0.00001 -0.00038 0.00067 0.00029 0.01383 D31 -2.83989 0.00003 0.00182 0.00041 0.00223 -2.83766 D32 0.30861 0.00001 0.00028 0.00026 0.00054 0.30915 D33 0.29398 0.00002 0.00106 0.00034 0.00139 0.29537 D34 -2.84070 0.00000 -0.00049 0.00019 -0.00030 -2.84100 D35 3.14049 -0.00001 -0.00103 -0.00002 -0.00105 3.13945 D36 -0.00170 -0.00001 -0.00082 -0.00006 -0.00088 -0.00258 D37 -3.13828 0.00000 0.00182 -0.00024 0.00158 -3.13670 D38 -0.03950 0.00002 -0.01725 0.00135 -0.01589 -0.05539 D39 0.00390 0.00000 0.00162 -0.00020 0.00142 0.00532 D40 3.10268 0.00002 -0.01745 0.00138 -0.01605 3.08663 D41 -3.09254 0.00001 0.00029 -0.00008 0.00021 -3.09233 D42 0.06501 -0.00003 -0.00030 0.00005 -0.00025 0.06476 D43 3.12862 0.00001 0.00040 -0.00008 0.00032 3.12894 D44 0.16107 -0.00004 -0.01039 0.00172 -0.00867 0.15239 D45 -0.01910 0.00003 0.00177 0.00005 0.00182 -0.01728 D46 -2.98666 -0.00002 -0.00902 0.00185 -0.00717 -2.99383 D47 -3.13686 -0.00001 -0.00010 0.00006 -0.00004 -3.13689 D48 0.01102 -0.00003 -0.00151 -0.00007 -0.00158 0.00944 D49 -0.00110 0.00001 -0.00027 0.00029 0.00003 -0.00108 D50 3.14031 0.00001 -0.00019 0.00005 -0.00014 3.14017 D51 0.00338 -0.00001 0.00121 -0.00041 0.00080 0.00418 D52 -3.13981 -0.00001 0.00098 -0.00026 0.00072 -3.13909 D53 -3.13806 -0.00001 0.00114 -0.00019 0.00095 -3.13711 D54 0.00194 0.00000 0.00091 -0.00005 0.00087 0.00281 D55 3.14017 0.00001 -0.00072 0.00031 -0.00041 3.13976 D56 -0.00098 0.00001 -0.00047 0.00023 -0.00024 -0.00122 D57 -0.00161 0.00000 -0.00064 0.00004 -0.00060 -0.00221 D58 3.14042 0.00000 -0.00039 -0.00003 -0.00042 3.14000 D59 -0.00422 0.00001 -0.00164 0.00036 -0.00128 -0.00550 D60 -3.10334 -0.00001 0.01728 -0.00121 0.01608 -3.08726 D61 3.13920 0.00000 -0.00137 0.00019 -0.00118 3.13801 D62 0.04008 -0.00001 0.01755 -0.00138 0.01618 0.05626 D63 -0.00087 0.00000 -0.00055 0.00002 -0.00053 -0.00140 D64 3.14122 0.00000 -0.00028 -0.00008 -0.00036 3.14086 D65 3.13862 0.00001 -0.00086 0.00021 -0.00064 3.13798 D66 -0.00247 0.00000 -0.00058 0.00011 -0.00047 -0.00294 D67 0.01805 -0.00001 -0.00120 -0.00001 -0.00121 0.01684 D68 -3.12840 -0.00001 -0.00009 -0.00011 -0.00021 -3.12860 D69 2.98561 0.00003 0.00958 -0.00180 0.00778 2.99339 D70 -0.16084 0.00003 0.01069 -0.00191 0.00879 -0.15205 D71 -0.01220 -0.00001 0.00035 -0.00004 0.00031 -0.01189 D72 3.12965 0.00000 0.00078 -0.00008 0.00070 3.13035 D73 3.13362 -0.00001 -0.00062 0.00005 -0.00056 3.13305 D74 -0.00772 0.00000 -0.00019 0.00001 -0.00018 -0.00790 D75 -3.13271 0.00000 -0.00102 0.00014 -0.00088 -3.13359 D76 0.00846 0.00000 -0.00103 0.00020 -0.00083 0.00763 D77 0.00330 0.00000 0.00025 0.00002 0.00028 0.00358 D78 -3.13871 0.00000 0.00024 0.00008 0.00032 -3.13839 D79 0.00104 0.00003 0.00069 0.00007 0.00076 0.00180 D80 -3.14084 0.00002 0.00020 0.00012 0.00032 -3.14052 D81 0.00653 0.00000 0.00001 -0.00005 -0.00003 0.00650 D82 -3.13760 0.00000 -0.00017 0.00004 -0.00014 -3.13774 D83 -3.13475 0.00002 0.00054 -0.00011 0.00043 -3.13431 D84 0.00431 0.00001 0.00035 -0.00002 0.00033 0.00464 D85 0.00034 0.00000 0.00006 -0.00001 0.00005 0.00039 D86 -3.14110 0.00000 0.00015 -0.00004 0.00011 -3.14099 D87 3.14149 0.00001 -0.00019 0.00006 -0.00013 3.14136 D88 0.00004 0.00000 -0.00011 0.00003 -0.00007 -0.00003 D89 0.00072 0.00000 0.00029 -0.00001 0.00028 0.00100 D90 -3.14140 0.00000 0.00012 0.00004 0.00016 -3.14124 D91 -3.14102 0.00000 0.00021 0.00001 0.00022 -3.14080 D92 0.00005 0.00000 0.00003 0.00007 0.00010 0.00015 D93 -0.00045 0.00000 -0.00005 0.00001 -0.00004 -0.00049 D94 3.14065 0.00001 -0.00032 0.00011 -0.00021 3.14044 D95 -3.14152 0.00000 0.00013 -0.00004 0.00008 -3.14144 D96 -0.00042 0.00000 -0.00015 0.00006 -0.00009 -0.00051 D97 0.00198 0.00000 -0.00016 -0.00001 -0.00017 0.00181 D98 -3.14120 0.00000 -0.00016 -0.00003 -0.00020 -3.14140 D99 -3.13919 0.00000 -0.00015 -0.00007 -0.00022 -3.13941 D100 0.00080 0.00000 -0.00015 -0.00009 -0.00024 0.00056 D101 -0.00294 0.00000 0.00000 -0.00004 -0.00004 -0.00298 D102 3.13919 0.00000 0.00017 -0.00002 0.00015 3.13934 D103 3.14025 0.00000 0.00000 -0.00001 -0.00001 3.14024 D104 -0.00081 0.00000 0.00017 0.00001 0.00018 -0.00063 D105 -0.00145 0.00000 0.00007 0.00007 0.00014 -0.00131 D106 -3.14046 0.00001 0.00026 -0.00002 0.00024 -3.14022 D107 3.13960 0.00000 -0.00009 0.00005 -0.00005 3.13956 D108 0.00059 0.00000 0.00010 -0.00004 0.00005 0.00065 D109 0.01063 -0.00003 -0.00074 -0.00001 -0.00075 0.00988 D110 -3.13001 -0.00003 -0.00059 0.00003 -0.00055 -3.13057 D111 3.13693 0.00000 -0.00019 -0.00013 -0.00032 3.13662 D112 -0.00371 0.00000 -0.00003 -0.00008 -0.00011 -0.00382 D113 3.13872 -0.00001 0.00008 0.00008 0.00016 3.13889 D114 -0.00440 -0.00001 0.00023 0.00007 0.00030 -0.00410 D115 -0.00381 -0.00001 -0.00007 0.00003 -0.00004 -0.00385 D116 3.13625 -0.00001 0.00007 0.00003 0.00010 3.13635 D117 -3.13856 0.00000 -0.00014 -0.00001 -0.00015 -3.13870 D118 0.00254 0.00000 -0.00009 -0.00008 -0.00017 0.00237 D119 0.00396 0.00000 0.00002 0.00003 0.00005 0.00401 D120 -3.13813 0.00000 0.00006 -0.00003 0.00003 -3.13810 D121 0.00132 0.00000 0.00006 -0.00006 0.00000 0.00132 D122 -3.14074 0.00000 0.00001 -0.00001 0.00000 -3.14073 D123 -3.13879 0.00000 -0.00008 -0.00005 -0.00013 -3.13892 D124 0.00234 0.00000 -0.00013 0.00000 -0.00013 0.00221 D125 -0.00407 -0.00002 -0.00048 -0.00003 -0.00051 -0.00458 D126 3.13600 -0.00002 -0.00034 -0.00003 -0.00037 3.13563 D127 0.00114 0.00000 0.00001 0.00002 0.00003 0.00117 D128 -3.14151 0.00000 -0.00006 0.00006 0.00000 -3.14151 D129 -3.13997 0.00000 0.00006 -0.00003 0.00003 -3.13994 D130 0.00057 0.00000 -0.00001 0.00000 -0.00001 0.00056 D131 -0.00105 0.00000 -0.00006 0.00004 -0.00002 -0.00107 D132 3.13992 0.00000 -0.00012 -0.00001 -0.00013 3.13980 D133 -3.14158 0.00000 0.00001 0.00001 0.00001 -3.14157 D134 -0.00060 0.00000 -0.00005 -0.00004 -0.00010 -0.00070 D135 -0.00155 0.00000 0.00005 -0.00007 -0.00002 -0.00157 D136 3.14055 0.00000 0.00000 0.00000 0.00000 3.14055 D137 3.14066 0.00000 0.00011 -0.00002 0.00009 3.14075 D138 -0.00042 0.00000 0.00006 0.00005 0.00011 -0.00032 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.181504 0.001800 NO RMS Displacement 0.023352 0.001200 NO Predicted change in Energy=-3.981625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407801 0.566842 0.018745 2 6 0 -1.340844 -0.832928 -0.018750 3 6 0 -0.090083 -1.458707 -0.098741 4 6 0 1.088824 -0.703085 -0.113644 5 6 0 1.009088 0.695761 -0.096544 6 6 0 -0.238849 1.334376 -0.034259 7 6 0 -2.592821 -1.598228 0.017289 8 7 0 2.310551 -1.400298 -0.180566 9 6 0 -0.352670 2.798088 -0.033900 10 7 0 -3.784939 -1.070421 0.204268 11 6 0 -4.669736 -2.131177 0.163676 12 6 0 -3.973794 -3.345662 -0.058854 13 7 0 -2.646257 -2.972635 -0.143623 14 7 0 0.682041 3.630534 -0.430503 15 6 0 0.226371 4.931355 -0.320001 16 6 0 -1.095309 4.803099 0.175133 17 7 0 -1.421543 3.468956 0.339199 18 6 0 -6.064281 -2.144678 0.306037 19 6 0 -6.716945 -3.368661 0.218876 20 6 0 -6.007257 -4.566728 -0.005274 21 6 0 -4.622452 -4.578594 -0.148141 22 6 0 0.812081 6.169601 -0.588101 23 6 0 0.031856 7.296063 -0.340593 24 6 0 -1.282732 7.188581 0.157958 25 6 0 -1.859792 5.951633 0.421402 26 6 0 3.360029 -0.972396 0.443480 27 6 0 4.643430 -1.634384 0.345074 28 6 0 4.813937 -2.794736 -0.462817 29 6 0 6.075999 -3.404659 -0.533400 30 6 0 7.145465 -2.880330 0.179935 31 6 0 6.992240 -1.738712 0.983059 32 6 0 5.750168 -1.130390 1.058654 33 8 0 3.801419 -3.326928 -1.160714 34 1 0 -2.371927 1.056726 0.072105 35 1 0 0.011792 -2.539045 -0.117124 36 1 0 1.926892 1.274116 -0.133400 37 1 0 -1.871308 -3.584051 -0.342644 38 1 0 1.543136 3.339464 -0.864739 39 1 0 -6.603921 -1.219381 0.478062 40 1 0 -7.796788 -3.408552 0.324819 41 1 0 -6.553778 -5.502919 -0.067410 42 1 0 -4.080371 -5.503611 -0.319524 43 1 0 1.824684 6.257077 -0.970152 44 1 0 0.446612 8.280538 -0.534888 45 1 0 -1.853334 8.094626 0.337914 46 1 0 -2.871075 5.862024 0.803832 47 1 0 3.312047 -0.087264 1.091094 48 1 0 6.184966 -4.286876 -1.154937 49 1 0 8.115423 -3.364909 0.113837 50 1 0 7.835379 -1.339841 1.536803 51 1 0 5.610420 -0.245910 1.675747 52 1 0 2.996075 -2.767810 -0.982903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943836 0.0813219 0.0443483 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5764946396 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257575 A.U. after 11 cycles Convg = 0.5459D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013084 0.000004404 0.000007381 2 6 0.000013111 0.000000156 -0.000014928 3 6 0.000017178 0.000010913 0.000039921 4 6 -0.000004192 0.000018218 -0.000030381 5 6 0.000006531 -0.000010428 0.000019548 6 6 -0.000006890 -0.000004325 -0.000009957 7 6 -0.000023778 -0.000013090 -0.000002703 8 7 0.000012443 -0.000006784 -0.000012589 9 6 0.000045363 -0.000013084 -0.000005365 10 7 0.000031290 0.000004458 -0.000048571 11 6 -0.000020137 0.000012062 0.000032644 12 6 -0.000014364 -0.000000698 0.000006268 13 7 -0.000000483 -0.000007386 0.000000091 14 7 -0.000033967 -0.000006537 0.000008175 15 6 0.000005833 0.000001279 0.000004441 16 6 0.000020698 -0.000006388 -0.000019966 17 7 -0.000026917 0.000011541 0.000013732 18 6 0.000013514 0.000001267 0.000004018 19 6 -0.000002011 -0.000003557 0.000008409 20 6 -0.000007056 -0.000001048 -0.000002498 21 6 -0.000003458 0.000001068 -0.000012507 22 6 0.000001749 0.000000578 -0.000003980 23 6 0.000000060 -0.000001277 0.000003053 24 6 -0.000002085 -0.000000844 -0.000000952 25 6 -0.000005141 0.000002662 0.000001689 26 6 -0.000024505 -0.000010077 0.000013985 27 6 0.000015536 -0.000000228 0.000004796 28 6 -0.000021382 -0.000002142 -0.000000204 29 6 -0.000002486 -0.000000935 0.000000410 30 6 0.000001285 -0.000002834 0.000002802 31 6 0.000001780 -0.000000354 0.000002302 32 6 -0.000007781 -0.000002609 -0.000001284 33 8 0.000006985 -0.000003939 -0.000002940 34 1 0.000002787 -0.000002647 -0.000007659 35 1 -0.000055754 -0.000022584 0.000017259 36 1 -0.000003309 0.000007017 -0.000003333 37 1 0.000053075 0.000022832 -0.000004757 38 1 0.000003709 0.000007342 -0.000002276 39 1 -0.000001706 0.000001664 -0.000001135 40 1 0.000000456 0.000000946 -0.000004381 41 1 0.000002163 0.000001676 -0.000000583 42 1 -0.000000940 -0.000000130 -0.000000427 43 1 -0.000001354 -0.000003037 -0.000001319 44 1 0.000003059 -0.000000354 0.000001126 45 1 0.000002115 -0.000001821 -0.000000526 46 1 0.000001738 -0.000001116 0.000001588 47 1 -0.000001233 0.000002436 -0.000001754 48 1 -0.000000088 0.000000697 0.000001222 49 1 -0.000001357 0.000000429 0.000000336 50 1 0.000000283 -0.000000576 0.000000547 51 1 0.000002021 -0.000000687 0.000001107 52 1 0.000020696 0.000017873 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055754 RMS 0.000013208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091878 RMS 0.000013652 Search for a local minimum. Step number 33 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 1.23D-06 DEPred=-3.98D-06 R=-3.09D-01 Trust test=-3.09D-01 RLast= 8.53D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00214 0.00722 0.01021 0.01234 Eigenvalues --- 0.01490 0.01743 0.01766 0.01801 0.01826 Eigenvalues --- 0.01847 0.01915 0.01918 0.01923 0.01942 Eigenvalues --- 0.01945 0.01986 0.02003 0.02009 0.02013 Eigenvalues --- 0.02023 0.02027 0.02031 0.02040 0.02055 Eigenvalues --- 0.02061 0.02070 0.02073 0.02085 0.02089 Eigenvalues --- 0.02107 0.02109 0.02113 0.02121 0.02134 Eigenvalues --- 0.02155 0.02156 0.02167 0.02171 0.02184 Eigenvalues --- 0.02220 0.02224 0.02239 0.02309 0.02494 Eigenvalues --- 0.03296 0.03635 0.04299 0.08292 0.13561 Eigenvalues --- 0.14320 0.15518 0.15742 0.15899 0.15959 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16015 0.16022 0.16034 Eigenvalues --- 0.16076 0.16596 0.19226 0.20540 0.21635 Eigenvalues --- 0.21993 0.22040 0.22500 0.22577 0.22601 Eigenvalues --- 0.22808 0.23088 0.23317 0.23540 0.23859 Eigenvalues --- 0.24083 0.24256 0.24493 0.24632 0.24767 Eigenvalues --- 0.24974 0.25118 0.25565 0.26411 0.27488 Eigenvalues --- 0.29093 0.31105 0.33140 0.33387 0.33392 Eigenvalues --- 0.33402 0.33408 0.33415 0.33441 0.33469 Eigenvalues --- 0.33542 0.33558 0.33596 0.33632 0.33649 Eigenvalues --- 0.33784 0.34047 0.34183 0.34508 0.35375 Eigenvalues --- 0.36126 0.38134 0.38325 0.39356 0.39873 Eigenvalues --- 0.40521 0.40677 0.40863 0.41121 0.41482 Eigenvalues --- 0.41678 0.42049 0.42188 0.42841 0.43282 Eigenvalues --- 0.43530 0.44153 0.44493 0.44808 0.44958 Eigenvalues --- 0.45644 0.45695 0.45989 0.46134 0.46579 Eigenvalues --- 0.47434 0.47473 0.47556 0.48171 0.48604 Eigenvalues --- 0.49271 0.49850 0.49884 0.52747 0.54291 Eigenvalues --- 0.57637 0.58631 0.64644 0.75331 1.99675 Eigenvalue 1 is 2.70D-07 Eigenvector: D15 D16 D13 D14 D62 1 -0.45377 -0.45259 -0.44284 -0.44167 0.18937 D38 D40 D60 D10 D70 1 -0.18884 -0.18780 0.18520 -0.07717 0.07587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.77067083D-07. DidBck=F Rises=F RFO-DIIS coefs: -1.78452 1.42055 2.47274 -6.94961 5.84084 Iteration 1 RMS(Cart)= 0.03394871 RMS(Int)= 0.00062681 Iteration 2 RMS(Cart)= 0.00097283 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001218 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64915 -0.00001 -0.00009 0.00005 -0.00004 2.64911 R2 2.64451 0.00000 0.00001 -0.00002 0.00000 2.64451 R3 2.04612 0.00000 0.00000 0.00001 0.00001 2.04613 R4 2.64724 -0.00002 0.00007 -0.00002 0.00005 2.64729 R5 2.77374 -0.00004 0.00006 -0.00002 0.00003 2.77377 R6 2.64630 0.00002 0.00000 0.00003 0.00003 2.64633 R7 2.05089 0.00001 -0.00002 0.00000 -0.00002 2.05088 R8 2.64792 0.00000 0.00016 -0.00006 0.00011 2.64803 R9 2.66123 0.00001 0.00005 -0.00012 -0.00007 2.66116 R10 2.65172 0.00001 -0.00009 0.00000 -0.00009 2.65163 R11 2.05122 0.00000 -0.00004 0.00002 -0.00002 2.05120 R12 2.77437 0.00000 -0.00006 -0.00003 -0.00008 2.77428 R13 2.48891 -0.00001 0.00008 0.00003 0.00010 2.48901 R14 2.61694 -0.00002 -0.00007 -0.00005 -0.00010 2.61685 R15 2.44494 -0.00001 0.00004 -0.00002 0.00002 2.44496 R16 2.61909 -0.00002 0.00002 0.00011 0.00012 2.61921 R17 2.48681 0.00001 0.00002 -0.00004 -0.00002 2.48679 R18 2.61146 0.00005 -0.00011 0.00000 -0.00013 2.61133 R19 2.67837 0.00001 -0.00002 0.00001 -0.00001 2.67836 R20 2.64913 -0.00001 0.00000 0.00000 0.00000 2.64913 R21 2.61076 0.00001 -0.00013 0.00001 -0.00010 2.61065 R22 2.63808 -0.00001 0.00002 0.00000 0.00002 2.63810 R23 1.90289 0.00003 -0.00008 0.00004 -0.00004 1.90285 R24 2.61301 0.00000 0.00003 0.00009 0.00012 2.61313 R25 1.90363 0.00000 0.00001 0.00006 0.00008 1.90370 R26 2.67811 -0.00001 0.00001 0.00001 0.00002 2.67813 R27 2.63763 0.00000 -0.00003 -0.00003 -0.00006 2.63757 R28 2.61390 0.00001 -0.00004 0.00005 0.00002 2.61392 R29 2.64846 0.00000 0.00003 -0.00004 -0.00001 2.64845 R30 2.62645 0.00000 -0.00004 0.00002 -0.00003 2.62642 R31 2.05014 0.00000 0.00001 0.00001 0.00001 2.05015 R32 2.66529 -0.00001 0.00004 -0.00001 0.00002 2.66532 R33 2.05179 0.00000 -0.00001 0.00000 0.00000 2.05179 R34 2.63089 0.00000 -0.00002 0.00000 -0.00001 2.63088 R35 2.05190 0.00000 -0.00001 0.00001 0.00000 2.05190 R36 2.05179 0.00000 0.00000 0.00000 0.00000 2.05180 R37 2.63136 0.00000 -0.00001 0.00004 0.00003 2.63139 R38 2.05188 0.00000 0.00000 0.00000 0.00000 2.05188 R39 2.66461 0.00000 0.00001 -0.00002 -0.00001 2.66460 R40 2.05187 0.00000 -0.00001 0.00001 0.00000 2.05187 R41 2.62695 0.00000 -0.00002 0.00004 0.00001 2.62697 R42 2.05180 0.00000 0.00000 0.00001 0.00000 2.05180 R43 2.05014 0.00000 0.00001 0.00000 0.00001 2.05015 R44 2.73523 0.00002 0.00008 -0.00011 -0.00002 2.73521 R45 2.07454 0.00000 -0.00003 0.00003 0.00000 2.07454 R46 2.69124 -0.00001 -0.00005 0.00006 0.00001 2.69124 R47 2.66450 0.00000 0.00000 0.00002 0.00002 2.66452 R48 2.65221 0.00000 -0.00004 0.00005 0.00001 2.65222 R49 2.53215 -0.00003 -0.00009 0.00007 -0.00002 2.53213 R50 2.62361 0.00000 0.00003 -0.00002 0.00001 2.62362 R51 2.04971 0.00000 -0.00001 0.00000 -0.00001 2.04971 R52 2.65355 0.00000 -0.00003 0.00001 -0.00002 2.65354 R53 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R54 2.61747 0.00000 0.00003 -0.00003 0.00000 2.61747 R55 2.04982 0.00000 -0.00001 0.00001 0.00000 2.04982 R56 2.05506 0.00000 0.00000 0.00001 0.00002 2.05508 R57 1.88292 -0.00001 -0.00011 0.00009 -0.00002 1.88290 A1 2.10219 -0.00002 0.00017 0.00001 0.00018 2.10237 A2 2.08933 0.00002 -0.00013 -0.00001 -0.00014 2.08919 A3 2.09152 0.00000 -0.00004 0.00000 -0.00004 2.09148 A4 2.08313 0.00004 -0.00025 0.00002 -0.00023 2.08290 A5 2.07056 0.00005 -0.00045 0.00001 -0.00044 2.07012 A6 2.12947 -0.00009 0.00069 -0.00003 0.00066 2.13013 A7 2.10740 -0.00002 0.00017 -0.00008 0.00008 2.10749 A8 2.12875 -0.00005 0.00060 0.00006 0.00066 2.12941 A9 2.04646 0.00007 -0.00059 0.00006 -0.00054 2.04592 A10 2.08362 0.00000 -0.00007 0.00008 0.00001 2.08364 A11 2.05297 0.00001 -0.00046 0.00023 -0.00023 2.05274 A12 2.14623 -0.00001 0.00048 -0.00029 0.00019 2.14642 A13 2.10074 0.00001 -0.00009 -0.00002 -0.00010 2.10063 A14 2.07532 0.00000 0.00017 -0.00007 0.00010 2.07542 A15 2.10713 -0.00001 -0.00008 0.00009 0.00000 2.10713 A16 2.08857 0.00000 0.00004 -0.00002 0.00002 2.08858 A17 2.07379 -0.00001 -0.00003 0.00004 0.00002 2.07381 A18 2.12080 0.00001 0.00000 -0.00003 -0.00003 2.12077 A19 2.17315 0.00005 -0.00051 0.00007 -0.00045 2.17270 A20 2.15021 -0.00009 0.00069 -0.00003 0.00065 2.15085 A21 1.95983 0.00004 -0.00018 -0.00005 -0.00020 1.95963 A22 2.11420 -0.00001 0.00050 -0.00040 0.00010 2.11429 A23 2.14227 0.00002 -0.00010 -0.00010 -0.00020 2.14207 A24 2.17888 -0.00002 0.00005 0.00011 0.00017 2.17905 A25 1.96202 0.00000 0.00004 -0.00001 0.00002 1.96205 A26 1.84185 -0.00003 0.00009 0.00004 0.00012 1.84197 A27 1.92619 0.00001 -0.00001 -0.00002 -0.00003 1.92616 A28 2.26703 0.00000 0.00003 0.00002 0.00005 2.26708 A29 2.08996 -0.00001 -0.00002 0.00000 -0.00002 2.08994 A30 1.82357 -0.00001 -0.00005 -0.00002 -0.00004 1.82353 A31 2.13965 0.00000 0.00004 0.00000 0.00003 2.13968 A32 2.31996 0.00001 0.00001 0.00002 0.00002 2.31997 A33 1.87331 -0.00001 0.00016 0.00006 0.00017 1.87348 A34 2.20916 -0.00003 0.00089 0.00019 0.00095 2.21011 A35 2.19899 0.00004 0.00013 0.00006 0.00006 2.19905 A36 1.87146 0.00001 -0.00003 -0.00006 -0.00008 1.87137 A37 2.19935 0.00000 -0.00008 -0.00037 -0.00042 2.19893 A38 2.19934 -0.00001 -0.00007 -0.00023 -0.00027 2.19907 A39 1.82359 0.00000 -0.00003 0.00006 0.00002 1.82361 A40 2.31985 0.00001 -0.00006 -0.00003 -0.00008 2.31977 A41 2.13974 0.00000 0.00009 -0.00003 0.00006 2.13980 A42 1.92696 0.00000 0.00007 -0.00006 0.00001 1.92697 A43 2.08971 0.00001 -0.00009 0.00004 -0.00005 2.08966 A44 2.26651 -0.00001 0.00002 0.00002 0.00004 2.26655 A45 1.84057 -0.00001 -0.00006 0.00007 0.00001 1.84058 A46 2.05924 0.00001 0.00001 0.00000 0.00001 2.05925 A47 2.09753 0.00000 0.00000 0.00001 0.00001 2.09753 A48 2.12642 0.00000 -0.00001 -0.00001 -0.00002 2.12640 A49 2.11969 0.00000 0.00001 0.00000 0.00001 2.11970 A50 2.08664 0.00000 0.00003 0.00000 0.00002 2.08666 A51 2.07685 0.00000 -0.00004 0.00000 -0.00003 2.07682 A52 2.12240 0.00000 -0.00001 0.00000 0.00000 2.12239 A53 2.08085 0.00000 -0.00004 0.00001 -0.00003 2.08081 A54 2.07994 0.00000 0.00005 -0.00001 0.00003 2.07998 A55 2.03542 0.00001 -0.00003 0.00000 -0.00002 2.03540 A56 2.13003 0.00000 -0.00002 0.00002 0.00000 2.13003 A57 2.11773 0.00000 0.00004 -0.00002 0.00002 2.11775 A58 2.03577 0.00000 -0.00002 0.00002 -0.00001 2.03577 A59 2.12986 0.00000 0.00000 -0.00001 0.00000 2.12986 A60 2.11755 0.00000 0.00002 -0.00001 0.00001 2.11756 A61 2.12183 0.00000 -0.00002 -0.00001 -0.00003 2.12180 A62 2.08018 0.00000 0.00009 -0.00002 0.00006 2.08025 A63 2.08117 0.00000 -0.00007 0.00003 -0.00004 2.08113 A64 2.11980 0.00000 0.00002 0.00000 0.00002 2.11982 A65 2.07709 0.00000 -0.00003 0.00003 -0.00001 2.07709 A66 2.08629 0.00000 0.00002 -0.00003 -0.00001 2.08627 A67 2.05948 0.00000 0.00003 -0.00002 0.00001 2.05949 A68 2.09754 0.00000 -0.00004 0.00004 0.00000 2.09754 A69 2.12616 0.00000 0.00001 -0.00002 -0.00001 2.12615 A70 2.13552 0.00002 0.00015 -0.00013 0.00002 2.13554 A71 2.11267 -0.00001 0.00019 -0.00005 0.00013 2.11281 A72 2.03490 -0.00001 -0.00033 0.00017 -0.00016 2.03473 A73 2.11457 0.00000 0.00004 -0.00001 0.00003 2.11460 A74 2.09219 0.00001 0.00007 -0.00005 0.00002 2.09221 A75 2.07642 0.00000 -0.00010 0.00006 -0.00005 2.07638 A76 2.08320 0.00001 0.00012 -0.00011 0.00001 2.08321 A77 2.12774 -0.00001 -0.00022 0.00020 -0.00002 2.12773 A78 2.07224 0.00001 0.00010 -0.00009 0.00000 2.07225 A79 2.09755 0.00000 -0.00005 0.00005 0.00000 2.09755 A80 2.06306 0.00000 -0.00001 -0.00003 -0.00005 2.06301 A81 2.12258 0.00000 0.00007 -0.00002 0.00004 2.12262 A82 2.11396 0.00000 0.00000 0.00001 0.00001 2.11397 A83 2.08070 0.00000 -0.00004 0.00002 -0.00002 2.08068 A84 2.08853 0.00000 0.00004 -0.00003 0.00001 2.08854 A85 2.07845 0.00000 -0.00002 -0.00001 -0.00003 2.07842 A86 2.10147 0.00000 0.00004 -0.00001 0.00003 2.10150 A87 2.10327 0.00000 -0.00002 0.00002 0.00000 2.10327 A88 2.11679 0.00000 0.00006 0.00000 0.00005 2.11684 A89 2.06807 0.00000 -0.00006 -0.00001 -0.00007 2.06800 A90 2.09833 0.00000 0.00001 0.00001 0.00002 2.09835 A91 1.87018 -0.00004 -0.00066 0.00077 0.00011 1.87029 D1 0.00920 0.00000 -0.00160 -0.00033 -0.00192 0.00728 D2 -3.12449 0.00000 -0.00066 -0.00002 -0.00068 -3.12517 D3 3.13259 0.00000 -0.00139 -0.00064 -0.00203 3.13055 D4 -0.00110 0.00000 -0.00046 -0.00034 -0.00079 -0.00190 D5 -0.02382 0.00000 0.00004 -0.00011 -0.00007 -0.02389 D6 3.10938 0.00000 0.00093 -0.00019 0.00074 3.11012 D7 3.13601 0.00000 -0.00017 0.00021 0.00004 3.13605 D8 -0.01399 0.00000 0.00073 0.00012 0.00085 -0.01313 D9 0.02305 0.00000 0.00217 0.00046 0.00262 0.02567 D10 3.12733 0.00002 0.00796 0.00192 0.00987 3.13720 D11 -3.12672 0.00000 0.00119 0.00014 0.00133 -3.12539 D12 -0.02245 0.00001 0.00698 0.00160 0.00858 -0.01386 D13 -0.11218 0.00001 0.04435 0.01111 0.05546 -0.05672 D14 3.02990 0.00002 0.04432 0.01052 0.05485 3.08475 D15 3.03754 0.00001 0.04532 0.01142 0.05674 3.09427 D16 -0.10357 0.00002 0.04529 0.01083 0.05613 -0.04744 D17 -0.04015 0.00000 -0.00116 -0.00015 -0.00131 -0.04146 D18 3.12953 0.00000 0.00045 -0.00066 -0.00021 3.12932 D19 3.13705 -0.00001 -0.00670 -0.00155 -0.00825 3.12880 D20 0.02355 -0.00001 -0.00509 -0.00205 -0.00715 0.01640 D21 0.02522 0.00000 -0.00043 -0.00029 -0.00072 0.02450 D22 -3.11514 0.00000 0.00083 -0.00041 0.00042 -3.11472 D23 3.13715 -0.00001 -0.00215 0.00026 -0.00189 3.13526 D24 -0.00320 -0.00001 -0.00089 0.00014 -0.00076 -0.00396 D25 -2.51984 0.00000 -0.00167 -0.00038 -0.00205 -2.52189 D26 0.65092 0.00000 0.00002 -0.00092 -0.00090 0.65002 D27 0.00645 0.00000 0.00098 0.00042 0.00140 0.00786 D28 -3.12651 0.00000 0.00006 0.00051 0.00057 -3.12594 D29 -3.13640 0.00000 -0.00030 0.00054 0.00024 -3.13615 D30 0.01383 0.00000 -0.00122 0.00063 -0.00059 0.01324 D31 -2.83766 0.00000 -0.00077 -0.00039 -0.00116 -2.83881 D32 0.30915 0.00000 -0.00006 -0.00022 -0.00028 0.30887 D33 0.29537 0.00000 0.00015 -0.00048 -0.00033 0.29504 D34 -2.84100 0.00000 0.00085 -0.00030 0.00055 -2.84045 D35 3.13945 0.00000 0.00079 0.00005 0.00085 3.14029 D36 -0.00258 -0.00001 0.00082 0.00058 0.00140 -0.00119 D37 -3.13670 0.00000 -0.00143 -0.00047 -0.00190 -3.13860 D38 -0.05539 0.00001 0.01951 0.00495 0.02446 -0.03094 D39 0.00532 0.00001 -0.00145 -0.00099 -0.00244 0.00288 D40 3.08663 0.00002 0.01949 0.00443 0.02392 3.11055 D41 -3.09233 0.00000 0.00030 -0.00066 -0.00036 -3.09269 D42 0.06476 0.00000 0.00000 0.00018 0.00018 0.06494 D43 3.12894 0.00000 0.00003 -0.00047 -0.00044 3.12850 D44 0.15239 0.00000 0.00056 0.00376 0.00432 0.15672 D45 -0.01728 0.00000 -0.00060 -0.00063 -0.00122 -0.01850 D46 -2.99383 0.00000 -0.00007 0.00361 0.00354 -2.99029 D47 -3.13689 0.00000 -0.00021 0.00045 0.00024 -3.13666 D48 0.00944 0.00000 0.00043 0.00061 0.00104 0.01048 D49 -0.00108 0.00000 0.00011 0.00004 0.00015 -0.00093 D50 3.14017 0.00000 0.00046 -0.00014 0.00031 3.14049 D51 0.00418 0.00000 -0.00096 -0.00061 -0.00157 0.00261 D52 -3.13909 0.00000 -0.00088 -0.00028 -0.00117 -3.14025 D53 -3.13711 0.00000 -0.00126 -0.00045 -0.00172 -3.13883 D54 0.00281 0.00000 -0.00119 -0.00012 -0.00131 0.00150 D55 3.13976 0.00000 0.00046 0.00038 0.00084 3.14060 D56 -0.00122 0.00000 0.00015 0.00030 0.00045 -0.00077 D57 -0.00221 0.00000 0.00084 0.00018 0.00102 -0.00119 D58 3.14000 0.00000 0.00053 0.00010 0.00063 3.14063 D59 -0.00550 -0.00001 0.00139 0.00093 0.00232 -0.00319 D60 -3.08726 -0.00001 -0.01940 -0.00446 -0.02386 -3.11113 D61 3.13801 0.00000 0.00130 0.00054 0.00185 3.13986 D62 0.05626 -0.00001 -0.01949 -0.00484 -0.02433 0.03192 D63 -0.00140 0.00000 0.00061 0.00008 0.00069 -0.00071 D64 3.14086 0.00000 0.00046 -0.00006 0.00039 3.14125 D65 3.13798 0.00000 0.00071 0.00052 0.00123 3.13920 D66 -0.00294 0.00000 0.00055 0.00037 0.00093 -0.00202 D67 0.01684 0.00000 0.00048 0.00035 0.00083 0.01767 D68 -3.12860 0.00000 0.00017 0.00015 0.00032 -3.12828 D69 2.99339 0.00000 -0.00005 -0.00390 -0.00395 2.98944 D70 -0.15205 0.00000 -0.00036 -0.00410 -0.00446 -0.15651 D71 -0.01189 0.00000 -0.00024 0.00000 -0.00024 -0.01213 D72 3.13035 0.00000 -0.00014 -0.00026 -0.00040 3.12995 D73 3.13305 0.00000 0.00003 0.00018 0.00020 3.13326 D74 -0.00790 0.00000 0.00013 -0.00008 0.00005 -0.00785 D75 -3.13359 0.00000 0.00019 0.00022 0.00041 -3.13318 D76 0.00763 0.00000 0.00012 0.00032 0.00044 0.00807 D77 0.00358 0.00000 -0.00016 -0.00001 -0.00018 0.00340 D78 -3.13839 0.00000 -0.00024 0.00009 -0.00015 -3.13853 D79 0.00180 0.00000 -0.00011 -0.00037 -0.00048 0.00132 D80 -3.14052 0.00000 -0.00022 -0.00007 -0.00030 -3.14082 D81 0.00650 0.00000 0.00006 0.00002 0.00008 0.00658 D82 -3.13774 0.00000 -0.00017 0.00020 0.00003 -3.13771 D83 -3.13431 0.00000 0.00018 -0.00030 -0.00011 -3.13442 D84 0.00464 0.00000 -0.00004 -0.00012 -0.00016 0.00448 D85 0.00039 0.00000 0.00002 -0.00021 -0.00019 0.00020 D86 -3.14099 0.00000 -0.00020 -0.00005 -0.00025 -3.14124 D87 3.14136 0.00000 0.00034 -0.00013 0.00020 3.14156 D88 -0.00003 0.00000 0.00012 0.00003 0.00015 0.00012 D89 0.00100 0.00000 -0.00060 0.00018 -0.00042 0.00058 D90 -3.14124 0.00000 -0.00031 0.00016 -0.00014 -3.14138 D91 -3.14080 0.00000 -0.00038 0.00002 -0.00036 -3.14116 D92 0.00015 0.00000 -0.00009 0.00001 -0.00009 0.00006 D93 -0.00049 0.00000 0.00028 -0.00010 0.00017 -0.00031 D94 3.14044 0.00000 0.00043 0.00004 0.00047 3.14091 D95 -3.14144 0.00000 -0.00001 -0.00009 -0.00010 -3.14154 D96 -0.00051 0.00000 0.00014 0.00005 0.00019 -0.00032 D97 0.00181 0.00000 0.00001 0.00017 0.00018 0.00200 D98 -3.14140 0.00000 0.00011 0.00003 0.00014 -3.14126 D99 -3.13941 0.00000 0.00009 0.00007 0.00016 -3.13925 D100 0.00056 0.00000 0.00018 -0.00007 0.00011 0.00067 D101 -0.00298 0.00000 0.00017 -0.00024 -0.00007 -0.00304 D102 3.13934 0.00000 0.00006 -0.00017 -0.00011 3.13923 D103 3.14024 0.00000 0.00008 -0.00009 -0.00002 3.14022 D104 -0.00063 0.00000 -0.00004 -0.00003 -0.00006 -0.00069 D105 -0.00131 0.00000 -0.00020 0.00013 -0.00007 -0.00138 D106 -3.14022 0.00000 0.00003 -0.00005 -0.00002 -3.14024 D107 3.13956 0.00000 -0.00009 0.00006 -0.00003 3.13953 D108 0.00065 0.00000 0.00014 -0.00012 0.00002 0.00067 D109 0.00988 -0.00001 0.00032 0.00020 0.00051 0.01039 D110 -3.13057 -0.00001 0.00008 0.00028 0.00036 -3.13021 D111 3.13662 0.00000 0.00061 -0.00061 0.00000 3.13662 D112 -0.00382 0.00000 0.00037 -0.00053 -0.00016 -0.00398 D113 3.13889 0.00000 -0.00022 0.00009 -0.00014 3.13875 D114 -0.00410 0.00000 -0.00014 -0.00019 -0.00033 -0.00444 D115 -0.00385 0.00000 0.00001 0.00001 0.00002 -0.00383 D116 3.13635 0.00000 0.00009 -0.00027 -0.00018 3.13617 D117 -3.13870 0.00000 0.00010 0.00006 0.00015 -3.13855 D118 0.00237 0.00000 0.00022 -0.00008 0.00014 0.00251 D119 0.00401 0.00000 -0.00013 0.00014 0.00000 0.00402 D120 -3.13810 0.00000 -0.00001 0.00000 -0.00001 -3.13811 D121 0.00132 0.00000 0.00008 -0.00011 -0.00003 0.00129 D122 -3.14073 0.00000 0.00003 -0.00005 -0.00002 -3.14075 D123 -3.13892 0.00000 0.00000 0.00016 0.00016 -3.13876 D124 0.00221 0.00000 -0.00005 0.00022 0.00017 0.00238 D125 -0.00458 -0.00001 0.00035 0.00015 0.00050 -0.00407 D126 3.13563 -0.00001 0.00043 -0.00013 0.00031 3.13593 D127 0.00117 0.00000 -0.00004 0.00007 0.00003 0.00120 D128 -3.14151 0.00000 -0.00007 0.00009 0.00002 -3.14149 D129 -3.13994 0.00000 0.00000 0.00001 0.00002 -3.13993 D130 0.00056 0.00000 -0.00003 0.00004 0.00001 0.00057 D131 -0.00107 0.00000 -0.00008 0.00007 -0.00001 -0.00108 D132 3.13980 0.00000 0.00012 -0.00003 0.00009 3.13989 D133 -3.14157 0.00000 -0.00005 0.00005 0.00000 -3.14157 D134 -0.00070 0.00000 0.00015 -0.00005 0.00010 -0.00060 D135 -0.00157 0.00000 0.00017 -0.00018 -0.00001 -0.00158 D136 3.14055 0.00000 0.00004 -0.00004 0.00000 3.14056 D137 3.14075 0.00000 -0.00003 -0.00008 -0.00011 3.14064 D138 -0.00032 0.00000 -0.00016 0.00006 -0.00010 -0.00041 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.269550 0.001800 NO RMS Displacement 0.034150 0.001200 NO Predicted change in Energy=-7.074075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408766 0.563288 0.017117 2 6 0 -1.338659 -0.836265 -0.021943 3 6 0 -0.086379 -1.458835 -0.103650 4 6 0 1.090830 -0.700487 -0.115558 5 6 0 1.007902 0.698188 -0.095288 6 6 0 -0.241606 1.333687 -0.033701 7 6 0 -2.589283 -1.603868 0.012745 8 7 0 2.313972 -1.394972 -0.184196 9 6 0 -0.358872 2.797081 -0.030789 10 7 0 -3.787486 -1.071994 0.140209 11 6 0 -4.668572 -2.136393 0.123974 12 6 0 -3.963998 -3.357626 -0.020854 13 7 0 -2.635528 -2.984296 -0.086650 14 7 0 0.674805 3.632531 -0.423982 15 6 0 0.215794 4.932158 -0.312459 16 6 0 -1.106235 4.800082 0.180762 17 7 0 -1.429569 3.464933 0.342454 18 6 0 -6.066654 -2.147924 0.226140 19 6 0 -6.713932 -3.376930 0.178889 20 6 0 -5.995517 -4.581885 0.033068 21 6 0 -4.607162 -4.595713 -0.069403 22 6 0 0.799085 6.172105 -0.577774 23 6 0 0.015954 7.296428 -0.329631 24 6 0 -1.299019 7.185169 0.167057 25 6 0 -1.873604 5.946503 0.427872 26 6 0 3.362967 -0.965838 0.439842 27 6 0 4.647567 -1.625257 0.340015 28 6 0 4.820077 -2.783958 -0.469825 29 6 0 6.083310 -3.391292 -0.541851 30 6 0 7.152017 -2.866008 0.171930 31 6 0 6.996862 -1.726009 0.976964 32 6 0 5.753612 -1.120278 1.053996 33 8 0 3.808306 -3.317120 -1.168048 34 1 0 -2.374115 1.050833 0.069895 35 1 0 0.018375 -2.538663 -0.132407 36 1 0 1.924345 1.278796 -0.130226 37 1 0 -1.852334 -3.603943 -0.215439 38 1 0 1.535751 3.344053 -0.860332 39 1 0 -6.613014 -1.217361 0.338104 40 1 0 -7.796308 -3.415503 0.255362 41 1 0 -6.538063 -5.521866 0.000221 42 1 0 -4.058400 -5.525935 -0.180909 43 1 0 1.812032 6.262453 -0.958248 44 1 0 0.428661 8.282163 -0.521888 45 1 0 -1.871912 8.089632 0.347700 46 1 0 -2.885172 5.854023 0.808880 47 1 0 3.313670 -0.081890 1.088969 48 1 0 6.193731 -4.272286 -1.164861 49 1 0 8.122900 -3.348585 0.104667 50 1 0 7.839435 -1.326310 1.530973 51 1 0 5.612315 -0.237069 1.672572 52 1 0 3.001962 -2.759743 -0.989360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944121 0.0813219 0.0443392 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5991646457 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38257999 A.U. after 11 cycles Convg = 0.5735D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018617 -0.000006143 -0.000072636 2 6 0.000010959 -0.000012196 0.000040465 3 6 0.000001578 0.000009761 -0.000021588 4 6 -0.000031539 0.000052459 -0.000051722 5 6 0.000035443 -0.000022087 0.000078219 6 6 -0.000051125 -0.000004266 0.000026019 7 6 0.000035169 -0.000021218 0.000030674 8 7 0.000041870 -0.000025785 -0.000029500 9 6 0.000097097 0.000040680 -0.000052136 10 7 -0.000016098 0.000034004 -0.000005540 11 6 -0.000011237 -0.000014017 0.000011676 12 6 0.000020531 0.000012625 0.000009053 13 7 -0.000020933 -0.000044596 -0.000002695 14 7 -0.000074904 -0.000099531 0.000009394 15 6 0.000008332 0.000030336 0.000049645 16 6 0.000050565 0.000014094 -0.000039944 17 7 -0.000050630 -0.000027847 0.000027160 18 6 0.000003507 -0.000001782 -0.000007262 19 6 -0.000009614 -0.000015174 0.000006722 20 6 -0.000002038 0.000014657 -0.000006951 21 6 -0.000013895 0.000000099 -0.000009936 22 6 0.000001621 -0.000008807 -0.000027442 23 6 -0.000004004 0.000006217 0.000008516 24 6 -0.000003254 -0.000003592 -0.000002786 25 6 -0.000011544 0.000010266 0.000009417 26 6 -0.000047015 0.000030204 0.000050667 27 6 0.000044817 -0.000021556 0.000005797 28 6 -0.000040563 0.000011201 0.000005270 29 6 -0.000005974 0.000002893 -0.000004507 30 6 0.000005190 -0.000012426 0.000018676 31 6 -0.000007334 0.000000592 -0.000003993 32 6 -0.000020204 -0.000001245 -0.000017766 33 8 0.000016080 -0.000010780 -0.000005084 34 1 0.000003351 -0.000000151 0.000007765 35 1 0.000000584 -0.000023900 -0.000005222 36 1 -0.000002856 0.000025514 0.000000252 37 1 -0.000004255 0.000054875 -0.000015025 38 1 -0.000002463 0.000037190 -0.000010765 39 1 -0.000002617 0.000002652 0.000002956 40 1 0.000000674 0.000002351 -0.000006982 41 1 0.000005598 0.000001437 0.000001240 42 1 -0.000001639 -0.000002993 -0.000001716 43 1 -0.000004813 -0.000006267 -0.000001138 44 1 0.000008296 -0.000000354 0.000003791 45 1 0.000001445 -0.000004993 0.000000644 46 1 0.000005354 -0.000001941 0.000000414 47 1 -0.000010418 -0.000013037 -0.000015900 48 1 0.000004582 -0.000000052 0.000002692 49 1 -0.000003512 0.000000327 -0.000002701 50 1 -0.000000512 0.000001989 0.000003535 51 1 0.000008681 -0.000004244 0.000002872 52 1 0.000025046 0.000014558 0.000007406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099531 RMS 0.000025324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000052201 RMS 0.000012520 Search for a local minimum. Step number 34 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.24D-06 DEPred=-7.07D-06 R= 6.00D-01 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4090D-02 3.7014D-01 Trust test= 6.00D-01 RLast= 1.23D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- -0.00270 -0.00066 0.00000 0.00544 0.00918 Eigenvalues --- 0.01445 0.01725 0.01763 0.01791 0.01804 Eigenvalues --- 0.01840 0.01885 0.01905 0.01917 0.01935 Eigenvalues --- 0.01942 0.01960 0.01981 0.01991 0.02007 Eigenvalues --- 0.02013 0.02023 0.02027 0.02035 0.02046 Eigenvalues --- 0.02056 0.02067 0.02070 0.02072 0.02086 Eigenvalues --- 0.02088 0.02101 0.02110 0.02114 0.02122 Eigenvalues --- 0.02132 0.02141 0.02154 0.02156 0.02172 Eigenvalues --- 0.02175 0.02219 0.02226 0.02302 0.02360 Eigenvalues --- 0.03073 0.03219 0.03576 0.07496 0.12845 Eigenvalues --- 0.13517 0.14164 0.15505 0.15827 0.15904 Eigenvalues --- 0.15989 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16014 0.16018 Eigenvalues --- 0.16048 0.16304 0.17481 0.19660 0.21614 Eigenvalues --- 0.21876 0.21958 0.22046 0.22492 0.22581 Eigenvalues --- 0.22679 0.22907 0.23143 0.23403 0.23514 Eigenvalues --- 0.23798 0.24070 0.24280 0.24422 0.24682 Eigenvalues --- 0.24757 0.24991 0.25419 0.25653 0.26440 Eigenvalues --- 0.28849 0.30372 0.31212 0.33377 0.33387 Eigenvalues --- 0.33391 0.33407 0.33415 0.33438 0.33462 Eigenvalues --- 0.33512 0.33538 0.33576 0.33598 0.33630 Eigenvalues --- 0.33650 0.33823 0.34034 0.34315 0.34830 Eigenvalues --- 0.36074 0.36933 0.38153 0.38376 0.39850 Eigenvalues --- 0.40294 0.40643 0.40799 0.40874 0.41431 Eigenvalues --- 0.41559 0.41673 0.42029 0.42258 0.42777 Eigenvalues --- 0.43134 0.43473 0.44072 0.44549 0.44722 Eigenvalues --- 0.44944 0.45440 0.45666 0.45841 0.46190 Eigenvalues --- 0.46671 0.47422 0.47466 0.47484 0.48324 Eigenvalues --- 0.48732 0.49326 0.49628 0.49961 0.53009 Eigenvalues --- 0.54810 0.57745 0.58631 0.66983 0.75379 Eigenvalue 3 is 2.18D-06 Eigenvector: D16 D14 D15 D13 D70 1 -0.39634 -0.39118 -0.37442 -0.36926 0.28513 D44 D69 D46 D60 D40 1 -0.28370 0.25274 -0.23494 0.15556 -0.15330 Use linear search instead of GDIIS. RFO step: Lambda=-2.70351239D-03 EMin=-2.70222791D-03 Mixed 2 eigenvectors in step. Raw Step.Grad= 1.81D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= 2.48D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07582587 RMS(Int)= 0.00150724 Iteration 2 RMS(Cart)= 0.00270087 RMS(Int)= 0.00008322 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00008321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64911 0.00004 0.00000 0.00307 0.00307 2.65218 R2 2.64451 -0.00003 0.00000 -0.00334 -0.00334 2.64117 R3 2.04613 -0.00001 0.00000 -0.00004 -0.00004 2.04609 R4 2.64729 -0.00001 0.00000 0.00121 0.00121 2.64849 R5 2.77377 0.00002 0.00000 0.00127 0.00127 2.77504 R6 2.64633 -0.00001 0.00000 -0.00046 -0.00046 2.64587 R7 2.05088 0.00000 0.00000 -0.00139 -0.00139 2.04949 R8 2.64803 -0.00005 0.00000 -0.00424 -0.00424 2.64379 R9 2.66116 0.00002 0.00000 0.00429 0.00429 2.66545 R10 2.65163 0.00003 0.00000 0.00227 0.00227 2.65390 R11 2.05120 0.00000 0.00000 0.00060 0.00060 2.05180 R12 2.77428 0.00002 0.00000 -0.00211 -0.00211 2.77218 R13 2.48901 0.00002 0.00000 0.00230 0.00230 2.49131 R14 2.61685 -0.00001 0.00000 -0.00041 -0.00038 2.61646 R15 2.44496 -0.00003 0.00000 -0.00170 -0.00170 2.44326 R16 2.61921 -0.00004 0.00000 -0.00422 -0.00412 2.61509 R17 2.48679 0.00001 0.00000 0.00173 0.00168 2.48847 R18 2.61133 0.00000 0.00000 -0.00075 -0.00078 2.61055 R19 2.67836 0.00000 0.00000 -0.00116 -0.00117 2.67718 R20 2.64913 0.00000 0.00000 0.00166 0.00166 2.65079 R21 2.61065 0.00000 0.00000 -0.00094 -0.00092 2.60973 R22 2.63810 0.00000 0.00000 0.00127 0.00128 2.63938 R23 1.90285 -0.00002 0.00000 -0.00118 -0.00118 1.90167 R24 2.61313 -0.00001 0.00000 -0.00197 -0.00185 2.61127 R25 1.90370 -0.00002 0.00000 0.00099 0.00099 1.90470 R26 2.67813 -0.00002 0.00000 -0.00056 -0.00059 2.67754 R27 2.63757 0.00002 0.00000 0.00210 0.00211 2.63968 R28 2.61392 0.00001 0.00000 0.00094 0.00081 2.61472 R29 2.64845 0.00000 0.00000 0.00108 0.00108 2.64953 R30 2.62642 0.00000 0.00000 -0.00079 -0.00080 2.62562 R31 2.05015 0.00000 0.00000 -0.00027 -0.00027 2.04988 R32 2.66532 0.00000 0.00000 0.00146 0.00145 2.66677 R33 2.05179 0.00000 0.00000 -0.00018 -0.00018 2.05161 R34 2.63088 0.00000 0.00000 -0.00133 -0.00133 2.62955 R35 2.05190 0.00000 0.00000 -0.00001 -0.00001 2.05189 R36 2.05180 0.00000 0.00000 -0.00003 -0.00003 2.05176 R37 2.63139 -0.00001 0.00000 -0.00202 -0.00202 2.62937 R38 2.05188 0.00000 0.00000 -0.00015 -0.00015 2.05174 R39 2.66460 0.00000 0.00000 0.00226 0.00225 2.66685 R40 2.05187 0.00000 0.00000 -0.00014 -0.00014 2.05173 R41 2.62697 0.00000 0.00000 -0.00142 -0.00144 2.62553 R42 2.05180 0.00000 0.00000 -0.00005 -0.00005 2.05175 R43 2.05015 0.00000 0.00000 -0.00025 -0.00025 2.04990 R44 2.73521 0.00003 0.00000 0.00362 0.00362 2.73883 R45 2.07454 0.00001 0.00000 0.00065 0.00065 2.07519 R46 2.69124 0.00000 0.00000 -0.00125 -0.00125 2.68999 R47 2.66452 -0.00001 0.00000 -0.00023 -0.00023 2.66429 R48 2.65222 0.00000 0.00000 -0.00031 -0.00031 2.65191 R49 2.53213 -0.00003 0.00000 0.00272 0.00272 2.53485 R50 2.62362 -0.00001 0.00000 0.00057 0.00057 2.62419 R51 2.04971 0.00000 0.00000 -0.00024 -0.00024 2.04947 R52 2.65354 0.00001 0.00000 -0.00061 -0.00061 2.65293 R53 2.05278 0.00000 0.00000 -0.00032 -0.00032 2.05247 R54 2.61747 0.00000 0.00000 0.00115 0.00115 2.61861 R55 2.04982 0.00000 0.00000 0.00011 0.00011 2.04993 R56 2.05508 0.00000 0.00000 -0.00070 -0.00070 2.05438 R57 1.88290 -0.00002 0.00000 -0.00387 -0.00387 1.87904 A1 2.10237 0.00000 0.00000 -0.00041 -0.00042 2.10195 A2 2.08919 0.00000 0.00000 -0.00220 -0.00220 2.08699 A3 2.09148 0.00001 0.00000 0.00260 0.00260 2.09408 A4 2.08290 -0.00001 0.00000 -0.00225 -0.00225 2.08065 A5 2.07012 -0.00001 0.00000 -0.00225 -0.00226 2.06786 A6 2.13013 0.00002 0.00000 0.00449 0.00449 2.13461 A7 2.10749 0.00001 0.00000 0.00106 0.00105 2.10854 A8 2.12941 0.00000 0.00000 0.00162 0.00159 2.13100 A9 2.04592 -0.00001 0.00000 -0.00234 -0.00238 2.04354 A10 2.08364 0.00001 0.00000 0.00117 0.00117 2.08481 A11 2.05274 0.00001 0.00000 0.00697 0.00696 2.05970 A12 2.14642 -0.00002 0.00000 -0.00833 -0.00835 2.13807 A13 2.10063 0.00000 0.00000 -0.00157 -0.00158 2.09905 A14 2.07542 0.00000 0.00000 0.00370 0.00368 2.07910 A15 2.10713 0.00000 0.00000 -0.00211 -0.00213 2.10501 A16 2.08858 0.00000 0.00000 0.00209 0.00209 2.09067 A17 2.07381 -0.00003 0.00000 0.00444 0.00444 2.07824 A18 2.12077 0.00003 0.00000 -0.00653 -0.00653 2.11424 A19 2.17270 -0.00002 0.00000 -0.00398 -0.00401 2.16869 A20 2.15085 0.00003 0.00000 0.00635 0.00632 2.15717 A21 1.95963 -0.00002 0.00000 -0.00237 -0.00235 1.95729 A22 2.11429 -0.00001 0.00000 -0.00793 -0.00793 2.10637 A23 2.14207 0.00004 0.00000 -0.00234 -0.00244 2.13963 A24 2.17905 -0.00005 0.00000 -0.00011 -0.00021 2.17884 A25 1.96205 0.00001 0.00000 0.00251 0.00265 1.96470 A26 1.84197 0.00001 0.00000 0.00070 0.00070 1.84266 A27 1.92616 0.00000 0.00000 0.00022 0.00021 1.92637 A28 2.26708 0.00000 0.00000 -0.00055 -0.00055 2.26654 A29 2.08994 0.00001 0.00000 0.00033 0.00034 2.09028 A30 1.82353 0.00000 0.00000 -0.00027 -0.00024 1.82329 A31 2.13968 -0.00002 0.00000 -0.00065 -0.00066 2.13902 A32 2.31997 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0.00000 0.00000 -0.00466 -0.00466 3.13970 D54 0.00150 0.00000 0.00000 -0.00306 -0.00305 -0.00156 D55 3.14060 0.00001 0.00000 0.00488 0.00488 -3.13771 D56 -0.00077 0.00000 0.00000 0.00212 0.00212 0.00135 D57 -0.00119 0.00000 0.00000 0.00403 0.00402 0.00284 D58 3.14063 0.00000 0.00000 0.00127 0.00127 -3.14129 D59 -0.00319 0.00000 0.00000 0.00719 0.00720 0.00401 D60 -3.11113 -0.00002 0.00000 -0.02186 -0.02183 -3.13296 D61 3.13986 0.00000 0.00000 0.00535 0.00535 -3.13797 D62 0.03192 -0.00002 0.00000 -0.02370 -0.02368 0.00825 D63 -0.00071 0.00000 0.00000 0.00005 0.00004 -0.00067 D64 3.14125 0.00000 0.00000 0.00069 0.00069 -3.14124 D65 3.13920 0.00000 0.00000 0.00216 0.00216 3.14137 D66 -0.00202 0.00000 0.00000 0.00281 0.00281 0.00080 D67 0.01767 -0.00001 0.00000 -0.01731 -0.01732 0.00035 D68 -3.12828 -0.00001 0.00000 -0.00416 -0.00419 -3.13247 D69 2.98944 0.00002 0.00000 0.04898 0.04913 3.03857 D70 -0.15651 0.00002 0.00000 0.06213 0.06226 -0.09426 D71 -0.01213 0.00000 0.00000 0.00818 0.00818 -0.00395 D72 3.12995 0.00000 0.00000 0.00773 0.00772 3.13767 D73 3.13326 -0.00001 0.00000 -0.00326 -0.00323 3.13003 D74 -0.00785 0.00000 0.00000 -0.00370 -0.00369 -0.01154 D75 -3.13318 0.00000 0.00000 -0.01078 -0.01077 3.13923 D76 0.00807 0.00000 0.00000 -0.00748 -0.00747 0.00060 D77 0.00340 0.00000 0.00000 0.00433 0.00432 0.00772 D78 -3.13853 0.00000 0.00000 0.00763 0.00762 -3.13092 D79 0.00132 0.00002 0.00000 0.00475 0.00472 0.00605 D80 -3.14082 0.00001 0.00000 0.00525 0.00524 -3.13558 D81 0.00658 0.00000 0.00000 0.00084 0.00084 0.00742 D82 -3.13771 0.00000 0.00000 0.00138 0.00138 -3.13633 D83 -3.13442 0.00001 0.00000 0.00030 0.00028 -3.13414 D84 0.00448 0.00000 0.00000 0.00084 0.00082 0.00530 D85 0.00020 0.00000 0.00000 -0.00219 -0.00219 -0.00199 D86 -3.14124 0.00000 0.00000 -0.00266 -0.00265 3.13929 D87 3.14156 0.00001 0.00000 0.00062 0.00062 -3.14100 D88 0.00012 0.00000 0.00000 0.00015 0.00015 0.00027 D89 0.00058 -0.00001 0.00000 -0.00083 -0.00083 -0.00026 D90 -3.14138 0.00000 0.00000 -0.00018 -0.00018 -3.14156 D91 -3.14116 0.00000 0.00000 -0.00037 -0.00037 -3.14153 D92 0.00006 0.00000 0.00000 0.00028 0.00028 0.00035 D93 -0.00031 0.00000 0.00000 0.00189 0.00189 0.00157 D94 3.14091 0.00000 0.00000 0.00124 0.00124 -3.14104 D95 -3.14154 0.00000 0.00000 0.00123 0.00123 -3.14031 D96 -0.00032 0.00000 0.00000 0.00059 0.00059 0.00027 D97 0.00200 0.00000 0.00000 -0.00231 -0.00230 -0.00030 D98 -3.14126 0.00000 0.00000 -0.00137 -0.00136 3.14056 D99 -3.13925 -0.00001 0.00000 -0.00558 -0.00558 3.13835 D100 0.00067 0.00000 0.00000 -0.00464 -0.00465 -0.00398 D101 -0.00304 0.00000 0.00000 -0.00036 -0.00035 -0.00339 D102 3.13923 0.00000 0.00000 0.00205 0.00205 3.14127 D103 3.14022 0.00000 0.00000 -0.00129 -0.00129 3.13893 D104 -0.00069 0.00000 0.00000 0.00111 0.00111 0.00042 D105 -0.00138 0.00000 0.00000 0.00110 0.00110 -0.00029 D106 -3.14024 0.00000 0.00000 0.00056 0.00055 -3.13969 D107 3.13953 0.00000 0.00000 -0.00132 -0.00132 3.13821 D108 0.00067 0.00000 0.00000 -0.00186 -0.00186 -0.00119 D109 0.01039 -0.00002 0.00000 -0.02449 -0.02448 -0.01409 D110 -3.13021 -0.00002 0.00000 -0.01904 -0.01903 3.13395 D111 3.13662 0.00001 0.00000 -0.04266 -0.04267 3.09394 D112 -0.00398 0.00001 0.00000 -0.03721 -0.03723 -0.04120 D113 3.13875 0.00000 0.00000 0.00717 0.00718 -3.13726 D114 -0.00444 0.00000 0.00000 0.00719 0.00719 0.00275 D115 -0.00383 0.00000 0.00000 0.00177 0.00177 -0.00206 D116 3.13617 0.00000 0.00000 0.00178 0.00178 3.13795 D117 -3.13855 0.00000 0.00000 -0.00236 -0.00235 -3.14090 D118 0.00251 0.00000 0.00000 -0.00551 -0.00551 -0.00300 D119 0.00402 0.00000 0.00000 0.00297 0.00297 0.00699 D120 -3.13811 0.00000 0.00000 -0.00018 -0.00019 -3.13829 D121 0.00129 0.00000 0.00000 -0.00509 -0.00509 -0.00381 D122 -3.14075 0.00000 0.00000 -0.00084 -0.00084 -3.14159 D123 -3.13876 0.00000 0.00000 -0.00511 -0.00511 3.13931 D124 0.00238 0.00000 0.00000 -0.00086 -0.00085 0.00153 D125 -0.00407 -0.00001 0.00000 0.00781 0.00781 0.00373 D126 3.13593 -0.00001 0.00000 0.00782 0.00782 -3.13943 D127 0.00120 0.00000 0.00000 0.00378 0.00378 0.00499 D128 -3.14149 0.00000 0.00000 0.00357 0.00357 -3.13792 D129 -3.13993 0.00000 0.00000 -0.00061 -0.00061 -3.14054 D130 0.00057 0.00000 0.00000 -0.00083 -0.00082 -0.00025 D131 -0.00108 0.00000 0.00000 0.00095 0.00095 -0.00013 D132 3.13989 0.00000 0.00000 -0.00144 -0.00144 3.13845 D133 -3.14157 0.00000 0.00000 0.00116 0.00116 -3.14040 D134 -0.00060 0.00000 0.00000 -0.00123 -0.00122 -0.00183 D135 -0.00158 0.00000 0.00000 -0.00434 -0.00433 -0.00591 D136 3.14056 0.00000 0.00000 -0.00113 -0.00113 3.13942 D137 3.14064 0.00000 0.00000 -0.00195 -0.00194 3.13870 D138 -0.00041 0.00000 0.00000 0.00126 0.00126 0.00085 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.363157 0.001800 NO RMS Displacement 0.076748 0.001200 NO Predicted change in Energy=-8.146177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391331 0.608282 0.021753 2 6 0 -1.383567 -0.794704 -0.014445 3 6 0 -0.157983 -1.470187 -0.091454 4 6 0 1.050649 -0.763533 -0.106388 5 6 0 1.029831 0.635279 -0.092769 6 6 0 -0.192187 1.324431 -0.029245 7 6 0 -2.669550 -1.503082 0.015528 8 7 0 2.249490 -1.502997 -0.180355 9 6 0 -0.236848 2.790719 -0.025582 10 7 0 -3.843316 -0.907467 0.090009 11 6 0 -4.777034 -1.925557 0.082971 12 6 0 -4.133084 -3.184793 0.001099 13 7 0 -2.786559 -2.881419 -0.043946 14 7 0 0.801481 3.569300 -0.505907 15 6 0 0.426461 4.890554 -0.353938 16 6 0 -0.862628 4.827817 0.230786 17 7 0 -1.246260 3.511483 0.416754 18 6 0 -6.177010 -1.861992 0.143773 19 6 0 -6.885447 -3.057073 0.124242 20 6 0 -6.226062 -4.302123 0.043406 21 6 0 -4.838814 -4.389880 -0.020632 22 6 0 1.053991 6.099292 -0.664382 23 6 0 0.352026 7.261870 -0.361640 24 6 0 -0.929053 7.219166 0.228787 25 6 0 -1.548977 6.013015 0.530845 26 6 0 3.324665 -1.076231 0.397146 27 6 0 4.587236 -1.782443 0.309291 28 6 0 4.700697 -3.004086 -0.412523 29 6 0 5.941469 -3.657401 -0.467374 30 6 0 7.047044 -3.113339 0.173003 31 6 0 6.949810 -1.910070 0.889617 32 6 0 5.727332 -1.260777 0.954127 33 8 0 3.655038 -3.557162 -1.044991 34 1 0 -2.335245 1.136376 0.071572 35 1 0 -0.097705 -2.552480 -0.126776 36 1 0 1.969673 1.178082 -0.123516 37 1 0 -2.033743 -3.545736 -0.112006 38 1 0 1.631142 3.232617 -0.968740 39 1 0 -6.676900 -0.901325 0.206304 40 1 0 -7.969880 -3.037913 0.172287 41 1 0 -6.814975 -5.214268 0.030557 42 1 0 -4.335210 -5.349728 -0.083262 43 1 0 2.038242 6.134552 -1.121354 44 1 0 0.801474 8.224718 -0.584626 45 1 0 -1.438679 8.152625 0.447343 46 1 0 -2.534171 5.973141 0.983072 47 1 0 3.310436 -0.165707 1.010874 48 1 0 6.009664 -4.587040 -1.021751 49 1 0 8.000535 -3.630465 0.117431 50 1 0 7.819787 -1.496247 1.388246 51 1 0 5.633584 -0.329075 1.506390 52 1 0 2.867991 -2.966061 -0.904012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0951081 0.0809161 0.0443142 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6459504243 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38232110 A.U. after 13 cycles Convg = 0.5133D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000856923 0.000246418 0.001425242 2 6 0.000583986 0.000300401 -0.000308610 3 6 -0.000287047 -0.000239246 0.000242718 4 6 0.002105349 -0.001113867 0.000397296 5 6 -0.002103677 0.000493633 -0.001872237 6 6 0.002164526 -0.000325293 0.000261892 7 6 -0.001139724 -0.000647532 -0.000706494 8 7 -0.002290482 0.000002314 0.000620874 9 6 -0.002458734 -0.000753681 0.000396998 10 7 0.000674791 0.000005116 0.000169117 11 6 -0.000563353 0.000207247 -0.000403569 12 6 -0.000504304 -0.000266966 0.000187706 13 7 0.000739723 0.000435374 -0.000142241 14 7 0.001684388 0.001520582 -0.000097711 15 6 -0.000054773 -0.001166426 -0.001181413 16 6 -0.000701112 0.000312166 -0.000250619 17 7 0.001568091 0.000118263 -0.000109919 18 6 0.000578384 0.000209919 0.000059564 19 6 0.000237725 -0.000101243 0.000407601 20 6 -0.000491317 0.000011076 -0.000295369 21 6 0.000775410 -0.000005424 -0.000239739 22 6 -0.000234228 0.000066575 0.001232062 23 6 -0.000720080 0.000349104 -0.000425227 24 6 0.000633138 -0.000367000 -0.000539895 25 6 0.000358984 -0.000183373 0.000456053 26 6 0.000982156 0.001636292 0.001649557 27 6 -0.001172461 0.000099298 -0.001198777 28 6 -0.000830681 -0.000624389 0.000119634 29 6 0.000419643 -0.000134554 0.000039549 30 6 -0.000386578 0.000115292 -0.000200523 31 6 -0.000222779 0.000197043 -0.000119579 32 6 0.000742260 -0.000249550 0.000600206 33 8 0.000712436 -0.000228654 0.000666930 34 1 0.000054601 0.000058422 -0.000086296 35 1 -0.000311826 0.000107541 0.000662083 36 1 -0.000620525 -0.000422631 -0.000095083 37 1 0.000596794 0.000074944 0.000368053 38 1 -0.000633659 -0.000095135 -0.000305959 39 1 -0.000041925 0.000018790 -0.000086437 40 1 -0.000054639 -0.000041162 0.000008293 41 1 -0.000035245 -0.000002202 -0.000026495 42 1 -0.000096285 -0.000006225 0.000087498 43 1 0.000114510 0.000126159 -0.000196020 44 1 -0.000046577 -0.000000917 -0.000085546 45 1 0.000033743 0.000075071 -0.000031982 46 1 -0.000095099 -0.000037503 0.000015483 47 1 0.001016950 -0.000517803 0.000143958 48 1 -0.000304650 -0.000101321 0.000067585 49 1 0.000030569 -0.000028680 0.000103836 50 1 -0.000018656 -0.000026701 -0.000021265 51 1 -0.000345171 0.000072146 -0.000163919 52 1 0.000814354 0.000828293 -0.001198866 ------------------------------------------------------------------- Cartesian Forces: Max 0.002458734 RMS 0.000692542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003758493 RMS 0.000577129 Search for a local minimum. Step number 35 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 34 ITU= 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96342. Iteration 1 RMS(Cart)= 0.07341266 RMS(Int)= 0.00139669 Iteration 2 RMS(Cart)= 0.00241451 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65218 -0.00088 -0.00295 0.00000 -0.00295 2.64923 R2 2.64117 0.00079 0.00322 0.00000 0.00322 2.64439 R3 2.04609 0.00000 0.00004 0.00000 0.00004 2.04613 R4 2.64849 -0.00092 -0.00116 0.00000 -0.00116 2.64733 R5 2.77504 -0.00089 -0.00122 0.00000 -0.00122 2.77381 R6 2.64587 0.00001 0.00044 0.00000 0.00044 2.64631 R7 2.04949 0.00064 0.00133 0.00000 0.00133 2.05083 R8 2.64379 0.00239 0.00409 0.00000 0.00409 2.64788 R9 2.66545 -0.00020 -0.00413 0.00000 -0.00413 2.66132 R10 2.65390 -0.00066 -0.00219 0.00000 -0.00219 2.65172 R11 2.05180 -0.00048 -0.00058 0.00000 -0.00058 2.05122 R12 2.77218 0.00114 0.00203 0.00000 0.00203 2.77421 R13 2.49131 -0.00073 -0.00221 0.00000 -0.00221 2.48910 R14 2.61646 -0.00021 0.00037 0.00000 0.00037 2.61683 R15 2.44326 0.00150 0.00164 0.00000 0.00164 2.44490 R16 2.61509 0.00104 0.00397 0.00000 0.00397 2.61905 R17 2.48847 -0.00054 -0.00162 0.00000 -0.00162 2.48685 R18 2.61055 -0.00002 0.00075 0.00000 0.00075 2.61130 R19 2.67718 0.00036 0.00113 0.00000 0.00113 2.67831 R20 2.65079 -0.00051 -0.00160 0.00000 -0.00160 2.64919 R21 2.60973 0.00017 0.00089 0.00000 0.00088 2.61062 R22 2.63938 -0.00034 -0.00123 0.00000 -0.00123 2.63815 R23 1.90167 0.00068 0.00114 0.00000 0.00114 1.90281 R24 2.61127 0.00062 0.00179 0.00000 0.00178 2.61306 R25 1.90470 -0.00058 -0.00096 0.00000 -0.00096 1.90374 R26 2.67754 -0.00004 0.00057 0.00000 0.00057 2.67811 R27 2.63968 -0.00053 -0.00204 0.00000 -0.00204 2.63764 R28 2.61472 0.00016 -0.00078 0.00000 -0.00077 2.61395 R29 2.64953 -0.00019 -0.00104 0.00000 -0.00104 2.64849 R30 2.62562 0.00012 0.00077 0.00000 0.00077 2.62639 R31 2.04988 0.00010 0.00026 0.00000 0.00026 2.05014 R32 2.66677 -0.00036 -0.00140 0.00000 -0.00140 2.66537 R33 2.05161 0.00005 0.00017 0.00000 0.00017 2.05178 R34 2.62955 0.00032 0.00128 0.00000 0.00128 2.63083 R35 2.05189 0.00000 0.00001 0.00000 0.00001 2.05190 R36 2.05176 0.00003 0.00003 0.00000 0.00003 2.05180 R37 2.62937 0.00058 0.00195 0.00000 0.00195 2.63131 R38 2.05174 0.00006 0.00014 0.00000 0.00014 2.05188 R39 2.66685 -0.00071 -0.00217 0.00000 -0.00217 2.66469 R40 2.05173 0.00006 0.00013 0.00000 0.00013 2.05186 R41 2.62553 0.00042 0.00139 0.00000 0.00139 2.62691 R42 2.05175 0.00003 0.00005 0.00000 0.00005 2.05180 R43 2.04990 0.00007 0.00024 0.00000 0.00024 2.05014 R44 2.73883 -0.00112 -0.00348 0.00000 -0.00348 2.73534 R45 2.07519 -0.00042 -0.00063 0.00000 -0.00063 2.07456 R46 2.68999 -0.00045 0.00121 0.00000 0.00121 2.69120 R47 2.66429 -0.00015 0.00022 0.00000 0.00022 2.66451 R48 2.65191 -0.00026 0.00030 0.00000 0.00030 2.65221 R49 2.53485 -0.00169 -0.00262 0.00000 -0.00262 2.53223 R50 2.62419 -0.00004 -0.00055 0.00000 -0.00055 2.62364 R51 2.04947 0.00009 0.00023 0.00000 0.00023 2.04970 R52 2.65293 0.00023 0.00059 0.00000 0.00059 2.65351 R53 2.05247 0.00008 0.00030 0.00000 0.00030 2.05277 R54 2.61861 -0.00023 -0.00110 0.00000 -0.00110 2.61751 R55 2.04993 -0.00002 -0.00011 0.00000 -0.00011 2.04983 R56 2.05438 0.00021 0.00068 0.00000 0.00068 2.05505 R57 1.87904 0.00019 0.00372 0.00000 0.00372 1.88276 A1 2.10195 0.00007 0.00040 0.00000 0.00040 2.10236 A2 2.08699 0.00007 0.00212 0.00000 0.00212 2.08911 A3 2.09408 -0.00014 -0.00250 0.00000 -0.00250 2.09158 A4 2.08065 0.00079 0.00217 0.00000 0.00217 2.08282 A5 2.06786 0.00032 0.00217 0.00000 0.00217 2.07004 A6 2.13461 -0.00112 -0.00432 0.00000 -0.00432 2.13029 A7 2.10854 0.00003 -0.00101 0.00000 -0.00101 2.10753 A8 2.13100 -0.00038 -0.00153 0.00000 -0.00153 2.12947 A9 2.04354 0.00035 0.00229 0.00000 0.00229 2.04583 A10 2.08481 -0.00072 -0.00113 0.00000 -0.00113 2.08368 A11 2.05970 -0.00300 -0.00670 0.00000 -0.00670 2.05300 A12 2.13807 0.00373 0.00804 0.00000 0.00804 2.14611 A13 2.09905 0.00028 0.00152 0.00000 0.00152 2.10057 A14 2.07910 0.00025 -0.00354 0.00000 -0.00354 2.07555 A15 2.10501 -0.00053 0.00205 0.00000 0.00205 2.10706 A16 2.09067 -0.00045 -0.00201 0.00000 -0.00201 2.08866 A17 2.07824 -0.00050 -0.00427 0.00000 -0.00427 2.07397 A18 2.11424 0.00095 0.00629 0.00000 0.00629 2.12053 A19 2.16869 0.00062 0.00387 0.00000 0.00387 2.17255 A20 2.15717 -0.00139 -0.00608 0.00000 -0.00608 2.15109 A21 1.95729 0.00077 0.00226 0.00000 0.00226 1.95955 A22 2.10637 0.00376 0.00764 0.00000 0.00764 2.11400 A23 2.13963 0.00043 0.00235 0.00000 0.00236 2.14199 A24 2.17884 0.00040 0.00020 0.00000 0.00021 2.17905 A25 1.96470 -0.00083 -0.00255 0.00000 -0.00256 1.96214 A26 1.84266 -0.00026 -0.00067 0.00000 -0.00067 1.84199 A27 1.92637 -0.00004 -0.00020 0.00000 -0.00020 1.92617 A28 2.26654 0.00010 0.00053 0.00000 0.00053 2.26706 A29 2.09028 -0.00006 -0.00033 0.00000 -0.00033 2.08995 A30 1.82329 0.00000 0.00023 0.00000 0.00023 1.82352 A31 2.13902 0.00012 0.00064 0.00000 0.00064 2.13966 A32 2.32088 -0.00012 -0.00087 0.00000 -0.00087 2.32001 A33 1.87516 -0.00048 -0.00162 0.00000 -0.00161 1.87354 A34 2.21037 0.00012 -0.00025 0.00000 -0.00025 2.21013 A35 2.19764 0.00035 0.00135 0.00000 0.00136 2.19900 A36 1.87146 0.00029 -0.00008 0.00000 -0.00007 1.87139 A37 2.20070 -0.00005 -0.00171 0.00000 -0.00168 2.19903 A38 2.20594 -0.00029 -0.00661 0.00000 -0.00658 2.19935 A39 1.82344 -0.00020 0.00016 0.00000 0.00016 1.82360 A40 2.31996 0.00018 -0.00019 0.00000 -0.00018 2.31978 A41 2.13975 0.00002 0.00004 0.00000 0.00005 2.13980 A42 1.92820 -0.00017 -0.00118 0.00000 -0.00118 1.92702 A43 2.09008 -0.00014 -0.00041 0.00000 -0.00041 2.08967 A44 2.26491 0.00032 0.00159 0.00000 0.00159 2.26649 A45 1.83696 0.00091 0.00349 0.00000 0.00349 1.84045 A46 2.05928 0.00001 -0.00003 0.00000 -0.00003 2.05925 A47 2.09735 -0.00001 0.00018 0.00000 0.00018 2.09753 A48 2.12655 0.00000 -0.00014 0.00000 -0.00014 2.12640 A49 2.11932 0.00009 0.00037 0.00000 0.00037 2.11969 A50 2.08690 -0.00004 -0.00023 0.00000 -0.00023 2.08667 A51 2.07696 -0.00006 -0.00014 0.00000 -0.00014 2.07683 A52 2.12246 -0.00002 -0.00006 0.00000 -0.00006 2.12240 A53 2.08106 -0.00004 -0.00024 0.00000 -0.00024 2.08082 A54 2.07967 0.00005 0.00030 0.00000 0.00030 2.07996 A55 2.03601 -0.00014 -0.00058 0.00000 -0.00058 2.03543 A56 2.12856 0.00020 0.00141 0.00000 0.00141 2.12998 A57 2.11861 -0.00006 -0.00083 0.00000 -0.00083 2.11778 A58 2.03534 0.00014 0.00041 0.00000 0.00041 2.03575 A59 2.12809 0.00013 0.00170 0.00000 0.00170 2.12980 A60 2.11974 -0.00027 -0.00211 0.00000 -0.00210 2.11764 A61 2.12201 -0.00007 -0.00020 0.00000 -0.00020 2.12181 A62 2.07996 0.00011 0.00027 0.00000 0.00027 2.08024 A63 2.08121 -0.00005 -0.00008 0.00000 -0.00008 2.08113 A64 2.12030 -0.00016 -0.00046 0.00000 -0.00046 2.11984 A65 2.07635 0.00007 0.00071 0.00000 0.00071 2.07706 A66 2.08653 0.00010 -0.00025 0.00000 -0.00025 2.08628 A67 2.05884 0.00021 0.00063 0.00000 0.00063 2.05947 A68 2.09756 -0.00012 -0.00002 0.00000 -0.00002 2.09754 A69 2.12678 -0.00009 -0.00061 0.00000 -0.00061 2.12617 A70 2.13710 -0.00064 -0.00150 0.00000 -0.00150 2.13560 A71 2.10894 0.00125 0.00373 0.00000 0.00373 2.11267 A72 2.03665 -0.00059 -0.00184 0.00000 -0.00184 2.03481 A73 2.11572 -0.00081 -0.00108 0.00000 -0.00108 2.11464 A74 2.09028 0.00091 0.00186 0.00000 0.00186 2.09214 A75 2.07717 -0.00010 -0.00077 0.00000 -0.00076 2.07640 A76 2.08269 0.00049 0.00050 0.00000 0.00050 2.08319 A77 2.13035 -0.00142 -0.00253 0.00000 -0.00253 2.12782 A78 2.07015 0.00093 0.00202 0.00000 0.00202 2.07217 A79 2.09844 -0.00044 -0.00086 0.00000 -0.00086 2.09758 A80 2.06534 -0.00010 -0.00224 0.00000 -0.00224 2.06310 A81 2.11940 0.00054 0.00311 0.00000 0.00311 2.12251 A82 2.11304 0.00011 0.00090 0.00000 0.00090 2.11394 A83 2.08150 -0.00013 -0.00079 0.00000 -0.00079 2.08071 A84 2.08864 0.00002 -0.00010 0.00000 -0.00010 2.08854 A85 2.07885 -0.00004 -0.00041 0.00000 -0.00041 2.07844 A86 2.10141 0.00004 0.00008 0.00000 0.00008 2.10149 A87 2.10292 0.00000 0.00033 0.00000 0.00033 2.10326 A88 2.11616 -0.00003 0.00066 0.00000 0.00066 2.11681 A89 2.07113 -0.00032 -0.00302 0.00000 -0.00302 2.06811 A90 2.09589 0.00035 0.00237 0.00000 0.00237 2.09826 A91 1.88080 -0.00311 -0.01013 0.00000 -0.01013 1.87067 D1 0.00896 -0.00004 -0.00162 0.00000 -0.00162 0.00734 D2 -3.12130 -0.00005 -0.00372 0.00000 -0.00372 -3.12503 D3 3.13132 -0.00004 -0.00073 0.00000 -0.00073 3.13058 D4 0.00105 -0.00005 -0.00284 0.00000 -0.00284 -0.00179 D5 -0.02015 -0.00011 -0.00360 0.00000 -0.00360 -0.02375 D6 3.11335 -0.00008 -0.00311 0.00000 -0.00311 3.11023 D7 3.14076 -0.00011 -0.00454 0.00000 -0.00454 3.13622 D8 -0.00893 -0.00008 -0.00405 0.00000 -0.00405 -0.01298 D9 0.02156 0.00017 0.00397 0.00000 0.00397 0.02552 D10 -3.13643 -0.00006 -0.00920 0.00000 -0.00921 3.13755 D11 -3.13182 0.00019 0.00620 0.00000 0.00620 -3.12562 D12 -0.00662 -0.00004 -0.00697 0.00000 -0.00698 -0.01360 D13 -0.01405 -0.00004 -0.04111 0.00000 -0.04111 -0.05516 D14 3.11684 0.00020 -0.03092 0.00000 -0.03092 3.08592 D15 3.13924 -0.00006 -0.04332 0.00000 -0.04332 3.09592 D16 -0.01305 0.00018 -0.03313 0.00000 -0.03313 -0.04619 D17 -0.04045 -0.00010 -0.00098 0.00000 -0.00098 -0.04142 D18 3.13770 -0.00026 -0.00807 0.00000 -0.00807 3.12963 D19 3.11675 0.00013 0.01162 0.00000 0.01162 3.12836 D20 0.01170 -0.00003 0.00453 0.00000 0.00452 0.01623 D21 0.02896 -0.00006 -0.00430 0.00000 -0.00430 0.02467 D22 -3.12149 0.00024 0.00652 0.00000 0.00652 -3.11497 D23 3.13229 -0.00005 0.00286 0.00000 0.00286 3.13515 D24 -0.01816 0.00025 0.01368 0.00000 0.01368 -0.00448 D25 -2.57355 0.00114 0.04977 0.00000 0.04976 -2.52378 D26 0.60579 0.00107 0.04262 0.00000 0.04262 0.64841 D27 0.00103 0.00016 0.00658 0.00000 0.00658 0.00761 D28 -3.13230 0.00013 0.00613 0.00000 0.00613 -3.12617 D29 -3.13157 -0.00015 -0.00441 0.00000 -0.00441 -3.13598 D30 0.01829 -0.00017 -0.00486 0.00000 -0.00486 0.01343 D31 -2.75838 -0.00038 -0.07749 0.00000 -0.07749 -2.83587 D32 0.37659 -0.00009 -0.06524 0.00000 -0.06524 0.31135 D33 0.37500 -0.00036 -0.07704 0.00000 -0.07704 0.29797 D34 -2.77321 -0.00007 -0.06478 0.00000 -0.06478 -2.83799 D35 3.13432 0.00011 0.00575 0.00000 0.00575 3.14007 D36 0.00235 -0.00009 -0.00341 0.00000 -0.00341 -0.00106 D37 -3.13622 -0.00004 -0.00229 0.00000 -0.00229 -3.13851 D38 0.00070 -0.00010 -0.03048 0.00000 -0.03048 -0.02978 D39 -0.00418 0.00017 0.00680 0.00000 0.00680 0.00262 D40 3.13275 0.00012 -0.02139 0.00000 -0.02139 3.11136 D41 -3.10560 0.00090 0.01244 0.00000 0.01244 -3.09316 D42 0.07091 0.00038 -0.00575 0.00000 -0.00575 0.06516 D43 3.13928 -0.00029 -0.01038 0.00000 -0.01038 3.12890 D44 0.10067 0.00022 0.05400 0.00000 0.05400 0.15466 D45 0.00358 -0.00055 -0.02127 0.00000 -0.02127 -0.01770 D46 -3.03504 -0.00004 0.04311 0.00000 0.04311 -2.99193 D47 -3.14144 0.00021 0.00461 0.00000 0.00461 -3.13683 D48 -0.00590 0.00048 0.01578 0.00000 0.01578 0.00988 D49 0.00032 -0.00002 -0.00120 0.00000 -0.00120 -0.00088 D50 3.14094 0.00001 -0.00043 0.00000 -0.00043 3.14050 D51 -0.00275 0.00013 0.00516 0.00000 0.00516 0.00241 D52 3.13918 0.00006 0.00362 0.00000 0.00362 -3.14039 D53 3.13970 0.00010 0.00449 0.00000 0.00449 -3.13900 D54 -0.00156 0.00003 0.00294 0.00000 0.00294 0.00139 D55 -3.13771 -0.00012 -0.00470 0.00000 -0.00470 3.14077 D56 0.00135 -0.00004 -0.00204 0.00000 -0.00204 -0.00069 D57 0.00284 -0.00009 -0.00388 0.00000 -0.00388 -0.00104 D58 -3.14129 -0.00001 -0.00122 0.00000 -0.00122 3.14068 D59 0.00401 -0.00018 -0.00693 0.00000 -0.00693 -0.00292 D60 -3.13296 -0.00012 0.02103 0.00000 0.02103 -3.11193 D61 -3.13797 -0.00010 -0.00515 0.00000 -0.00515 3.14006 D62 0.00825 -0.00004 0.02281 0.00000 0.02281 0.03106 D63 -0.00067 0.00004 -0.00004 0.00000 -0.00004 -0.00071 D64 -3.14124 0.00002 -0.00066 0.00000 -0.00066 3.14128 D65 3.14137 -0.00005 -0.00208 0.00000 -0.00208 3.13928 D66 0.00080 -0.00007 -0.00271 0.00000 -0.00271 -0.00191 D67 0.00035 0.00036 0.01668 0.00000 0.01668 0.01704 D68 -3.13247 0.00020 0.00404 0.00000 0.00404 -3.12843 D69 3.03857 -0.00013 -0.04733 0.00000 -0.04734 2.99123 D70 -0.09426 -0.00029 -0.05998 0.00000 -0.05999 -0.15424 D71 -0.00395 -0.00009 -0.00788 0.00000 -0.00788 -0.01183 D72 3.13767 -0.00008 -0.00744 0.00000 -0.00744 3.13023 D73 3.13003 0.00005 0.00311 0.00000 0.00311 3.13314 D74 -0.01154 0.00006 0.00355 0.00000 0.00355 -0.00799 D75 3.13923 0.00013 0.01038 0.00000 0.01038 -3.13358 D76 0.00060 0.00004 0.00720 0.00000 0.00720 0.00779 D77 0.00772 -0.00005 -0.00416 0.00000 -0.00416 0.00356 D78 -3.13092 -0.00014 -0.00734 0.00000 -0.00734 -3.13826 D79 0.00605 -0.00023 -0.00455 0.00000 -0.00455 0.00150 D80 -3.13558 -0.00024 -0.00505 0.00000 -0.00505 -3.14063 D81 0.00742 -0.00003 -0.00081 0.00000 -0.00081 0.00661 D82 -3.13633 -0.00004 -0.00133 0.00000 -0.00133 -3.13766 D83 -3.13414 -0.00002 -0.00027 0.00000 -0.00027 -3.13441 D84 0.00530 -0.00003 -0.00079 0.00000 -0.00079 0.00451 D85 -0.00199 0.00007 0.00211 0.00000 0.00211 0.00012 D86 3.13929 0.00007 0.00256 0.00000 0.00256 -3.14134 D87 -3.14100 -0.00001 -0.00060 0.00000 -0.00060 3.14158 D88 0.00027 -0.00001 -0.00015 0.00000 -0.00015 0.00012 D89 -0.00026 0.00000 0.00080 0.00000 0.00080 0.00055 D90 -3.14156 -0.00002 0.00017 0.00000 0.00017 -3.14139 D91 -3.14153 0.00000 0.00036 0.00000 0.00036 -3.14118 D92 0.00035 -0.00002 -0.00027 0.00000 -0.00027 0.00007 D93 0.00157 -0.00006 -0.00182 0.00000 -0.00182 -0.00025 D94 -3.14104 -0.00003 -0.00120 0.00000 -0.00120 3.14095 D95 -3.14031 -0.00004 -0.00119 0.00000 -0.00119 -3.14150 D96 0.00027 -0.00001 -0.00057 0.00000 -0.00057 -0.00030 D97 -0.00030 0.00002 0.00221 0.00000 0.00221 0.00191 D98 3.14056 -0.00001 0.00131 0.00000 0.00131 -3.14131 D99 3.13835 0.00011 0.00538 0.00000 0.00538 -3.13946 D100 -0.00398 0.00008 0.00448 0.00000 0.00448 0.00050 D101 -0.00339 0.00001 0.00034 0.00000 0.00034 -0.00305 D102 3.14127 -0.00004 -0.00197 0.00000 -0.00197 3.13930 D103 3.13893 0.00004 0.00124 0.00000 0.00124 3.14017 D104 0.00042 -0.00001 -0.00107 0.00000 -0.00107 -0.00065 D105 -0.00029 0.00000 -0.00106 0.00000 -0.00106 -0.00134 D106 -3.13969 0.00001 -0.00053 0.00000 -0.00053 -3.14022 D107 3.13821 0.00005 0.00127 0.00000 0.00127 3.13948 D108 -0.00119 0.00006 0.00179 0.00000 0.00179 0.00060 D109 -0.01409 0.00021 0.02358 0.00000 0.02358 0.00949 D110 3.13395 0.00016 0.01834 0.00000 0.01834 -3.13090 D111 3.09394 0.00074 0.04111 0.00000 0.04111 3.13506 D112 -0.04120 0.00070 0.03586 0.00000 0.03586 -0.00534 D113 -3.13726 0.00003 -0.00691 0.00000 -0.00691 3.13901 D114 0.00275 0.00009 -0.00693 0.00000 -0.00693 -0.00418 D115 -0.00206 0.00008 -0.00170 0.00000 -0.00170 -0.00377 D116 3.13795 0.00013 -0.00172 0.00000 -0.00172 3.13623 D117 -3.14090 -0.00009 0.00227 0.00000 0.00227 -3.13864 D118 -0.00300 0.00002 0.00531 0.00000 0.00531 0.00231 D119 0.00699 -0.00013 -0.00286 0.00000 -0.00286 0.00413 D120 -3.13829 -0.00002 0.00018 0.00000 0.00018 -3.13811 D121 -0.00381 0.00003 0.00491 0.00000 0.00491 0.00110 D122 -3.14159 -0.00001 0.00081 0.00000 0.00081 -3.14078 D123 3.13931 -0.00002 0.00492 0.00000 0.00492 -3.13895 D124 0.00153 -0.00007 0.00082 0.00000 0.00082 0.00235 D125 0.00373 0.00007 -0.00752 0.00000 -0.00752 -0.00379 D126 -3.13943 0.00013 -0.00753 0.00000 -0.00753 3.13622 D127 0.00499 -0.00008 -0.00364 0.00000 -0.00364 0.00134 D128 -3.13792 -0.00004 -0.00344 0.00000 -0.00344 -3.14136 D129 -3.14054 -0.00004 0.00059 0.00000 0.00059 -3.13995 D130 -0.00025 0.00000 0.00079 0.00000 0.00079 0.00054 D131 -0.00013 0.00002 -0.00092 0.00000 -0.00092 -0.00105 D132 3.13845 0.00005 0.00139 0.00000 0.00139 3.13984 D133 -3.14040 -0.00001 -0.00112 0.00000 -0.00112 -3.14153 D134 -0.00183 0.00001 0.00118 0.00000 0.00118 -0.00065 D135 -0.00591 0.00008 0.00418 0.00000 0.00418 -0.00174 D136 3.13942 -0.00003 0.00109 0.00000 0.00109 3.14051 D137 3.13870 0.00006 0.00187 0.00000 0.00187 3.14057 D138 0.00085 -0.00006 -0.00121 0.00000 -0.00121 -0.00037 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.349711 0.001800 NO RMS Displacement 0.073948 0.001200 NO Predicted change in Energy=-1.680555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408097 0.565077 0.017268 2 6 0 -1.340390 -0.834656 -0.021678 3 6 0 -0.089102 -1.459292 -0.103207 4 6 0 1.089363 -0.702916 -0.115229 5 6 0 1.008832 0.695820 -0.095212 6 6 0 -0.239656 1.333413 -0.033560 7 6 0 -2.592425 -1.600011 0.012841 8 7 0 2.311585 -1.399168 -0.184055 9 6 0 -0.354139 2.796986 -0.030629 10 7 0 -3.789773 -1.065650 0.138373 11 6 0 -4.672916 -2.128329 0.122488 12 6 0 -3.970599 -3.351107 -0.020032 13 7 0 -2.641364 -2.980445 -0.085079 14 7 0 0.679960 3.630247 -0.427060 15 6 0 0.224053 4.930796 -0.314032 16 6 0 -1.096961 4.801429 0.182581 17 7 0 -1.422664 3.466946 0.345166 18 6 0 -6.071161 -2.136968 0.223152 19 6 0 -6.720798 -3.364751 0.176929 20 6 0 -6.004574 -4.571328 0.033488 21 6 0 -4.616174 -4.588005 -0.067585 22 6 0 0.809158 6.169575 -0.581020 23 6 0 0.028986 7.295456 -0.330851 24 6 0 -1.284942 7.186879 0.169310 25 6 0 -1.861374 5.949426 0.431653 26 6 0 3.361579 -0.970156 0.438314 27 6 0 4.645331 -1.631445 0.338935 28 6 0 4.815590 -2.792640 -0.467761 29 6 0 6.077958 -3.401831 -0.539156 30 6 0 7.148060 -2.875830 0.172025 31 6 0 6.995112 -1.733325 0.973902 32 6 0 5.752663 -1.125843 1.050466 33 8 0 3.802540 -3.326543 -1.163659 34 1 0 -2.372650 1.054208 0.069934 35 1 0 0.013931 -2.539253 -0.132198 36 1 0 1.926210 1.274981 -0.130000 37 1 0 -1.859248 -3.601870 -0.211650 38 1 0 1.539799 3.339882 -0.864384 39 1 0 -6.615795 -1.205183 0.333304 40 1 0 -7.803320 -3.401102 0.252370 41 1 0 -6.548911 -5.510298 0.001383 42 1 0 -4.069092 -5.519427 -0.177300 43 1 0 1.821221 6.257767 -0.964333 44 1 0 0.443181 8.280340 -0.524247 45 1 0 -1.855518 8.092523 0.351360 46 1 0 -2.872124 5.859007 0.815302 47 1 0 3.313631 -0.085174 1.086154 48 1 0 6.186765 -4.284750 -1.159712 49 1 0 8.118272 -3.359800 0.105196 50 1 0 7.838721 -1.333094 1.525950 51 1 0 5.613174 -0.240711 1.666676 52 1 0 2.996956 -2.767760 -0.986356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944362 0.0813079 0.0443380 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5997482486 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38258101 A.U. after 13 cycles Convg = 0.4342D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012207 0.000002735 -0.000017581 2 6 0.000031524 -0.000001365 0.000028359 3 6 -0.000009875 0.000000649 -0.000012466 4 6 0.000048171 0.000009034 -0.000034802 5 6 -0.000040441 -0.000003311 0.000007134 6 6 0.000027894 -0.000015974 0.000032479 7 6 -0.000007674 -0.000041524 0.000003233 8 7 -0.000046966 -0.000025256 -0.000006419 9 6 0.000009398 0.000006783 -0.000036743 10 7 0.000008516 0.000032078 0.000001198 11 6 -0.000029134 -0.000005690 -0.000002641 12 6 0.000001536 0.000003341 0.000014791 13 7 0.000007089 -0.000027338 -0.000006550 14 7 -0.000012656 -0.000036009 0.000005344 15 6 0.000006283 -0.000014178 0.000007924 16 6 0.000020508 0.000024389 -0.000044276 17 7 0.000008482 -0.000019115 0.000019686 18 6 0.000023482 0.000005028 -0.000004432 19 6 -0.000000917 -0.000019720 0.000021006 20 6 -0.000020380 0.000016043 -0.000018015 21 6 0.000016134 -0.000000480 -0.000019137 22 6 -0.000006666 -0.000007009 0.000018098 23 6 -0.000031510 0.000015425 -0.000007139 24 6 0.000022750 -0.000015209 -0.000022107 25 6 0.000002656 0.000005048 0.000025391 26 6 -0.000011188 0.000087207 0.000110503 27 6 -0.000000515 -0.000016022 -0.000038464 28 6 -0.000069043 -0.000012384 0.000007600 29 6 0.000009515 -0.000001185 -0.000003355 30 6 -0.000008946 -0.000008041 0.000010990 31 6 -0.000015285 0.000007447 -0.000007663 32 6 0.000007477 -0.000011339 0.000004806 33 8 0.000040765 -0.000020307 0.000018135 34 1 0.000005726 0.000002077 0.000003538 35 1 -0.000009819 -0.000019096 0.000019081 36 1 -0.000023310 0.000010169 -0.000001169 37 1 0.000016338 0.000054598 -0.000001129 38 1 -0.000027492 0.000031237 -0.000021910 39 1 -0.000004229 0.000003581 -0.000000365 40 1 -0.000001365 0.000000793 -0.000006341 41 1 0.000004121 0.000001414 0.000000288 42 1 -0.000005235 -0.000003220 0.000001693 43 1 -0.000000760 -0.000001023 -0.000008137 44 1 0.000006130 -0.000000411 0.000000554 45 1 0.000002336 -0.000002022 -0.000000656 46 1 0.000001716 -0.000003533 0.000000845 47 1 0.000026222 -0.000031045 -0.000011907 48 1 -0.000006801 -0.000004195 0.000004680 49 1 -0.000002289 -0.000001027 0.000001010 50 1 -0.000001176 0.000001144 0.000002495 51 1 -0.000004034 -0.000001493 -0.000003271 52 1 0.000055142 0.000048303 -0.000034185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110503 RMS 0.000022231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000150485 RMS 0.000020444 Search for a local minimum. Step number 36 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- -0.00480 -0.00017 0.00000 0.00458 0.00844 Eigenvalues --- 0.01443 0.01698 0.01756 0.01767 0.01787 Eigenvalues --- 0.01836 0.01867 0.01901 0.01918 0.01922 Eigenvalues --- 0.01941 0.01951 0.01991 0.02002 0.02012 Eigenvalues --- 0.02020 0.02023 0.02028 0.02039 0.02051 Eigenvalues --- 0.02064 0.02071 0.02073 0.02076 0.02087 Eigenvalues --- 0.02092 0.02105 0.02111 0.02117 0.02124 Eigenvalues --- 0.02137 0.02152 0.02154 0.02160 0.02172 Eigenvalues --- 0.02207 0.02221 0.02251 0.02287 0.02365 Eigenvalues --- 0.03146 0.03317 0.03810 0.07421 0.11498 Eigenvalues --- 0.14019 0.15235 0.15745 0.15818 0.15914 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16013 0.16018 0.16042 Eigenvalues --- 0.16047 0.16404 0.18935 0.20987 0.21612 Eigenvalues --- 0.21940 0.22000 0.22236 0.22560 0.22641 Eigenvalues --- 0.22802 0.22962 0.23440 0.23513 0.23616 Eigenvalues --- 0.23871 0.24313 0.24380 0.24576 0.24764 Eigenvalues --- 0.24850 0.24999 0.25519 0.26457 0.27260 Eigenvalues --- 0.28266 0.30193 0.32040 0.33332 0.33387 Eigenvalues --- 0.33391 0.33407 0.33415 0.33436 0.33453 Eigenvalues --- 0.33511 0.33540 0.33594 0.33618 0.33629 Eigenvalues --- 0.33649 0.33903 0.34074 0.34371 0.34633 Eigenvalues --- 0.36563 0.37128 0.38154 0.38357 0.39855 Eigenvalues --- 0.40445 0.40637 0.40863 0.40880 0.41482 Eigenvalues --- 0.41665 0.42025 0.42146 0.42664 0.42838 Eigenvalues --- 0.43387 0.43806 0.44213 0.44665 0.44928 Eigenvalues --- 0.44957 0.45495 0.45775 0.45969 0.46368 Eigenvalues --- 0.46594 0.47427 0.47471 0.47499 0.48372 Eigenvalues --- 0.48865 0.49538 0.49755 0.50065 0.53294 Eigenvalues --- 0.55254 0.57672 0.58675 0.67851 0.75608 Eigenvalue 3 is 9.58D-08 Eigenvector: D34 D32 D70 D44 D69 1 0.36842 0.36829 -0.35833 0.35645 -0.33500 D33 D31 D46 D16 D15 1 0.32797 0.32785 0.32058 0.07008 0.06212 Use linear search instead of GDIIS. RFO step: Lambda=-4.80445619D-03 EMin=-4.80402406D-03 Mixed 2 eigenvectors in step. Raw Step.Grad= 1.55D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.35D-01 in eigenvector direction(s). Step.Grad= 1.29D-07. Quartic linear search produced a step of 0.00471. Iteration 1 RMS(Cart)= 0.06021144 RMS(Int)= 0.00095401 Iteration 2 RMS(Cart)= 0.00205333 RMS(Int)= 0.00003276 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00003275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64923 0.00001 -0.00001 -0.00128 -0.00130 2.64792 R2 2.64439 0.00000 0.00002 0.00338 0.00339 2.64777 R3 2.04613 -0.00001 0.00000 0.00059 0.00059 2.04672 R4 2.64733 -0.00004 -0.00001 0.00070 0.00069 2.64802 R5 2.77381 -0.00002 -0.00001 0.00608 0.00607 2.77988 R6 2.64631 -0.00001 0.00000 0.00009 0.00010 2.64641 R7 2.05083 0.00002 0.00001 -0.00136 -0.00135 2.04948 R8 2.64788 0.00003 0.00002 -0.00020 -0.00018 2.64770 R9 2.66132 0.00000 -0.00002 -0.01032 -0.01034 2.65097 R10 2.65172 0.00001 -0.00001 -0.00227 -0.00228 2.64944 R11 2.05122 -0.00002 0.00000 0.00020 0.00020 2.05142 R12 2.77421 0.00006 0.00001 0.00796 0.00797 2.78217 R13 2.48910 0.00000 -0.00001 -0.00417 -0.00418 2.48491 R14 2.61683 -0.00001 0.00000 0.00369 0.00371 2.62054 R15 2.44490 0.00002 0.00001 0.00192 0.00193 2.44683 R16 2.61905 0.00000 0.00002 0.00057 0.00063 2.61968 R17 2.48685 -0.00001 -0.00001 -0.00044 -0.00041 2.48644 R18 2.61130 0.00000 0.00000 0.00402 0.00400 2.61530 R19 2.67831 0.00001 0.00001 0.00133 0.00132 2.67964 R20 2.64919 -0.00001 -0.00001 -0.00537 -0.00538 2.64381 R21 2.61062 0.00001 0.00000 0.00148 0.00150 2.61211 R22 2.63815 -0.00001 -0.00001 -0.00380 -0.00381 2.63434 R23 1.90281 0.00001 0.00001 -0.00149 -0.00148 1.90133 R24 2.61306 0.00001 0.00001 -0.00311 -0.00311 2.60995 R25 1.90374 -0.00004 0.00000 -0.00146 -0.00146 1.90228 R26 2.67811 -0.00002 0.00000 0.00317 0.00312 2.68123 R27 2.63764 0.00000 -0.00001 -0.00336 -0.00337 2.63427 R28 2.61395 0.00002 0.00000 0.00326 0.00323 2.61718 R29 2.64849 -0.00001 0.00000 -0.00384 -0.00384 2.64465 R30 2.62639 0.00000 0.00000 0.00423 0.00424 2.63063 R31 2.05014 0.00000 0.00000 0.00099 0.00100 2.05114 R32 2.66537 -0.00002 -0.00001 -0.00592 -0.00593 2.65944 R33 2.05178 0.00000 0.00000 0.00082 0.00082 2.05260 R34 2.63083 0.00001 0.00001 0.00518 0.00519 2.63602 R35 2.05190 0.00000 0.00000 0.00078 0.00078 2.05268 R36 2.05180 0.00000 0.00000 0.00069 0.00069 2.05248 R37 2.63131 0.00001 0.00001 0.00461 0.00461 2.63593 R38 2.05188 0.00000 0.00000 0.00092 0.00092 2.05280 R39 2.66469 -0.00003 -0.00001 -0.00623 -0.00624 2.65845 R40 2.05186 0.00000 0.00000 0.00103 0.00103 2.05289 R41 2.62691 0.00001 0.00001 0.00516 0.00517 2.63208 R42 2.05180 0.00000 0.00000 0.00053 0.00053 2.05233 R43 2.05014 0.00000 0.00000 0.00081 0.00081 2.05095 R44 2.73534 -0.00001 -0.00002 -0.00877 -0.00878 2.72656 R45 2.07456 -0.00001 0.00000 0.00024 0.00023 2.07479 R46 2.69120 -0.00002 0.00001 0.00430 0.00431 2.69551 R47 2.66451 -0.00001 0.00000 0.00243 0.00244 2.66695 R48 2.65221 -0.00001 0.00000 0.00529 0.00530 2.65751 R49 2.53223 -0.00010 -0.00001 -0.00312 -0.00314 2.52910 R50 2.62364 -0.00001 0.00000 -0.00368 -0.00369 2.61995 R51 2.04970 0.00001 0.00000 0.00105 0.00106 2.05075 R52 2.65351 0.00002 0.00000 0.00345 0.00345 2.65697 R53 2.05277 0.00000 0.00000 0.00112 0.00113 2.05390 R54 2.61751 -0.00001 -0.00001 -0.00470 -0.00471 2.61280 R55 2.04983 0.00000 0.00000 0.00045 0.00045 2.05028 R56 2.05505 0.00000 0.00000 0.00179 0.00179 2.05685 R57 1.88276 -0.00001 0.00002 0.01501 0.01503 1.89779 A1 2.10236 0.00000 0.00000 0.00312 0.00308 2.10543 A2 2.08911 0.00000 0.00001 0.00212 0.00211 2.09122 A3 2.09158 0.00000 -0.00001 -0.00547 -0.00550 2.08608 A4 2.08282 0.00002 0.00001 -0.00149 -0.00149 2.08133 A5 2.07004 0.00001 0.00001 -0.00664 -0.00662 2.06341 A6 2.13029 -0.00002 -0.00002 0.00810 0.00808 2.13837 A7 2.10753 0.00001 0.00000 0.00062 0.00061 2.10814 A8 2.12947 -0.00001 -0.00001 0.00806 0.00805 2.13752 A9 2.04583 0.00001 0.00001 -0.00872 -0.00871 2.03712 A10 2.08368 -0.00001 -0.00001 -0.00202 -0.00205 2.08163 A11 2.05300 -0.00010 -0.00003 -0.00675 -0.00682 2.04618 A12 2.14611 0.00011 0.00004 0.00917 0.00917 2.15528 A13 2.10057 0.00001 0.00001 0.00457 0.00458 2.10515 A14 2.07555 0.00001 -0.00002 -0.01102 -0.01103 2.06452 A15 2.10706 -0.00002 0.00001 0.00644 0.00645 2.11351 A16 2.08866 -0.00002 -0.00001 -0.00514 -0.00517 2.08349 A17 2.07397 -0.00004 -0.00002 -0.00037 -0.00039 2.07358 A18 2.12053 0.00006 0.00003 0.00547 0.00550 2.12603 A19 2.17255 0.00001 0.00002 -0.00175 -0.00174 2.17081 A20 2.15109 -0.00002 -0.00003 0.00527 0.00523 2.15632 A21 1.95955 0.00001 0.00001 -0.00352 -0.00351 1.95604 A22 2.11400 0.00011 0.00004 0.00653 0.00657 2.12057 A23 2.14199 0.00006 0.00001 -0.00014 -0.00028 2.14171 A24 2.17905 -0.00003 0.00000 0.00449 0.00434 2.18339 A25 1.96214 -0.00002 -0.00001 -0.00421 -0.00432 1.95782 A26 1.84199 0.00000 0.00000 0.00610 0.00606 1.84805 A27 1.92617 -0.00001 0.00000 -0.00511 -0.00515 1.92102 A28 2.26706 0.00000 0.00000 0.00174 0.00175 2.26881 A29 2.08995 0.00001 0.00000 0.00337 0.00338 2.09333 A30 1.82352 0.00000 0.00000 0.00170 0.00169 1.82521 A31 2.13966 -0.00001 0.00000 -0.00324 -0.00324 2.13641 A32 2.32001 0.00001 0.00000 0.00155 0.00153 2.32153 A33 1.87354 -0.00001 -0.00001 0.00087 0.00080 1.87434 A34 2.21013 -0.00001 0.00000 0.00123 0.00112 2.21125 A35 2.19900 0.00002 0.00001 -0.00136 -0.00146 2.19755 A36 1.87139 0.00001 0.00000 0.00368 0.00361 1.87500 A37 2.19903 0.00000 -0.00001 0.00266 0.00258 2.20161 A38 2.19935 -0.00001 -0.00003 -0.00308 -0.00319 2.19617 A39 1.82360 0.00000 0.00000 0.00045 0.00037 1.82397 A40 2.31978 0.00002 0.00000 0.00434 0.00438 2.32416 A41 2.13980 -0.00001 0.00000 -0.00480 -0.00477 2.13503 A42 1.92702 -0.00001 -0.00001 -0.00442 -0.00460 1.92242 A43 2.08967 0.00001 0.00000 0.00289 0.00287 2.09255 A44 2.26649 0.00000 0.00001 0.00151 0.00149 2.26799 A45 1.84045 0.00002 0.00002 0.00424 0.00421 1.84466 A46 2.05925 0.00000 0.00000 -0.00032 -0.00032 2.05893 A47 2.09753 0.00000 0.00000 0.00233 0.00233 2.09985 A48 2.12640 -0.00001 0.00000 -0.00201 -0.00201 2.12439 A49 2.11969 0.00000 0.00000 -0.00153 -0.00153 2.11815 A50 2.08667 0.00000 0.00000 -0.00283 -0.00283 2.08384 A51 2.07683 0.00001 0.00000 0.00436 0.00436 2.08119 A52 2.12240 0.00000 0.00000 0.00065 0.00065 2.12304 A53 2.08082 0.00000 0.00000 0.00405 0.00404 2.08487 A54 2.07996 -0.00001 0.00000 -0.00470 -0.00470 2.07526 A55 2.03543 0.00000 0.00000 0.00106 0.00106 2.03649 A56 2.12998 0.00000 0.00001 0.00452 0.00452 2.13450 A57 2.11778 -0.00001 0.00000 -0.00557 -0.00558 2.11220 A58 2.03575 0.00001 0.00000 0.00264 0.00263 2.03838 A59 2.12980 0.00001 0.00001 0.00634 0.00635 2.13615 A60 2.11764 -0.00001 -0.00001 -0.00899 -0.00899 2.10864 A61 2.12181 0.00000 0.00000 0.00119 0.00118 2.12299 A62 2.08024 -0.00001 0.00000 -0.00466 -0.00467 2.07557 A63 2.08113 0.00000 0.00000 0.00346 0.00346 2.08459 A64 2.11984 -0.00001 0.00000 -0.00278 -0.00278 2.11706 A65 2.07706 0.00000 0.00000 0.00356 0.00355 2.08061 A66 2.08628 0.00001 0.00000 -0.00078 -0.00078 2.08550 A67 2.05947 0.00000 0.00000 0.00081 0.00080 2.06027 A68 2.09754 0.00000 0.00000 -0.00042 -0.00045 2.09709 A69 2.12617 0.00000 0.00000 -0.00042 -0.00045 2.12572 A70 2.13560 0.00000 -0.00001 -0.00639 -0.00657 2.12904 A71 2.11267 0.00002 0.00002 0.00523 0.00507 2.11774 A72 2.03481 -0.00002 -0.00001 0.00164 0.00146 2.03627 A73 2.11464 -0.00002 -0.00001 -0.00248 -0.00249 2.11215 A74 2.09214 0.00002 0.00001 0.00059 0.00060 2.09273 A75 2.07640 0.00000 0.00000 0.00190 0.00189 2.07829 A76 2.08319 0.00002 0.00000 -0.00541 -0.00541 2.07779 A77 2.12782 -0.00004 -0.00001 0.00526 0.00525 2.13307 A78 2.07217 0.00002 0.00001 0.00014 0.00015 2.07232 A79 2.09758 -0.00002 0.00000 0.00210 0.00208 2.09966 A80 2.06310 0.00000 -0.00001 -0.00684 -0.00686 2.05624 A81 2.12251 0.00001 0.00001 0.00474 0.00475 2.12725 A82 2.11394 0.00000 0.00000 0.00155 0.00154 2.11548 A83 2.08071 0.00000 0.00000 0.00186 0.00186 2.08256 A84 2.08854 0.00000 0.00000 -0.00340 -0.00340 2.08514 A85 2.07844 0.00001 0.00000 -0.00122 -0.00123 2.07721 A86 2.10149 0.00000 0.00000 -0.00197 -0.00197 2.09952 A87 2.10326 0.00000 0.00000 0.00319 0.00319 2.10645 A88 2.11681 -0.00001 0.00000 0.00108 0.00107 2.11789 A89 2.06811 0.00000 -0.00001 -0.00566 -0.00567 2.06244 A90 2.09826 0.00001 0.00001 0.00458 0.00459 2.10285 A91 1.87067 -0.00015 -0.00005 0.01301 0.01296 1.88363 D1 0.00734 0.00000 -0.00001 0.01226 0.01228 0.01962 D2 -3.12503 0.00000 -0.00002 0.01569 0.01568 -3.10935 D3 3.13058 0.00000 0.00000 -0.00198 -0.00200 3.12858 D4 -0.00179 0.00000 -0.00001 0.00145 0.00141 -0.00038 D5 -0.02375 0.00000 -0.00002 -0.01590 -0.01593 -0.03968 D6 3.11023 0.00000 -0.00001 -0.02236 -0.02235 3.08788 D7 3.13622 -0.00001 -0.00002 -0.00172 -0.00177 3.13445 D8 -0.01298 0.00000 -0.00002 -0.00817 -0.00820 -0.02118 D9 0.02552 0.00001 0.00002 -0.00197 -0.00192 0.02360 D10 3.13755 0.00001 -0.00004 -0.00412 -0.00415 3.13340 D11 -3.12562 0.00001 0.00003 -0.00559 -0.00556 -3.13119 D12 -0.01360 0.00001 -0.00003 -0.00775 -0.00779 -0.02138 D13 -0.05516 0.00002 -0.00019 0.06589 0.06569 0.01053 D14 3.08592 0.00003 -0.00015 0.05904 0.05889 -3.13837 D15 3.09592 0.00002 -0.00020 0.06946 0.06927 -3.11800 D16 -0.04619 0.00003 -0.00016 0.06262 0.06247 0.01628 D17 -0.04142 -0.00001 0.00000 -0.00443 -0.00445 -0.04587 D18 3.12963 0.00000 -0.00004 -0.01969 -0.01967 3.10996 D19 3.12836 -0.00001 0.00005 -0.00264 -0.00262 3.12575 D20 0.01623 0.00000 0.00002 -0.01790 -0.01783 -0.00160 D21 0.02467 0.00000 -0.00002 0.00073 0.00069 0.02536 D22 -3.11497 0.00000 0.00003 0.00240 0.00239 -3.11257 D23 3.13515 -0.00002 0.00001 0.01655 0.01661 -3.13142 D24 -0.00448 -0.00001 0.00006 0.01822 0.01832 0.01384 D25 -2.52378 0.00003 0.00023 -0.01441 -0.01416 -2.53794 D26 0.64841 0.00004 0.00020 -0.03004 -0.02986 0.61855 D27 0.00761 0.00001 0.00003 0.00932 0.00935 0.01695 D28 -3.12617 0.00000 0.00003 0.01598 0.01600 -3.11017 D29 -3.13598 0.00000 -0.00002 0.00760 0.00758 -3.12841 D30 0.01343 0.00000 -0.00002 0.01426 0.01423 0.02766 D31 -2.83587 0.00001 -0.00036 0.05191 0.05158 -2.78429 D32 0.31135 0.00001 -0.00031 0.01918 0.01884 0.33019 D33 0.29797 0.00002 -0.00036 0.04528 0.04494 0.34291 D34 -2.83799 0.00001 -0.00030 0.01255 0.01220 -2.82579 D35 3.14007 0.00000 0.00003 -0.01640 -0.01636 3.12371 D36 -0.00106 -0.00002 -0.00002 -0.01022 -0.01025 -0.01131 D37 -3.13851 0.00000 -0.00001 0.00738 0.00736 -3.13115 D38 -0.02978 0.00001 -0.00014 0.03110 0.03098 0.00120 D39 0.00262 0.00002 0.00003 0.00129 0.00131 0.00393 D40 3.11136 0.00003 -0.00010 0.02500 0.02493 3.13628 D41 -3.09316 0.00005 0.00006 0.01127 0.01136 -3.08181 D42 0.06516 0.00000 -0.00003 -0.02423 -0.02428 0.04088 D43 3.12890 0.00000 -0.00005 -0.03138 -0.03138 3.09752 D44 0.15466 -0.00001 0.00025 -0.05118 -0.05090 0.10376 D45 -0.01770 0.00000 -0.00010 -0.00230 -0.00243 -0.02012 D46 -2.99193 0.00000 0.00020 -0.02210 -0.02196 -3.01388 D47 -3.13683 0.00000 0.00002 0.01417 0.01419 -3.12264 D48 0.00988 -0.00001 0.00007 -0.01562 -0.01557 -0.00568 D49 -0.00088 0.00001 -0.00001 0.01536 0.01536 0.01448 D50 3.14050 0.00001 0.00000 0.00863 0.00866 -3.13402 D51 0.00241 0.00000 0.00002 -0.01452 -0.01446 -0.01205 D52 -3.14039 -0.00001 0.00002 -0.00659 -0.00656 3.13624 D53 -3.13900 0.00000 0.00002 -0.00858 -0.00854 3.13564 D54 0.00139 0.00000 0.00001 -0.00065 -0.00064 0.00075 D55 3.14077 0.00000 -0.00002 0.00911 0.00909 -3.13332 D56 -0.00069 0.00000 -0.00001 0.00453 0.00452 0.00382 D57 -0.00104 0.00000 -0.00002 0.00185 0.00183 0.00079 D58 3.14068 0.00000 -0.00001 -0.00273 -0.00274 3.13793 D59 -0.00292 -0.00001 -0.00003 0.00797 0.00796 0.00504 D60 -3.11193 -0.00002 0.00010 -0.01561 -0.01548 -3.12741 D61 3.14006 0.00000 -0.00002 -0.00115 -0.00116 3.13890 D62 0.03106 -0.00002 0.00011 -0.02473 -0.02461 0.00645 D63 -0.00071 0.00000 0.00000 -0.00308 -0.00307 -0.00379 D64 3.14128 0.00000 0.00000 -0.00593 -0.00593 3.13535 D65 3.13928 0.00000 -0.00001 0.00741 0.00739 -3.13651 D66 -0.00191 0.00000 -0.00001 0.00456 0.00454 0.00263 D67 0.01704 0.00000 0.00008 0.01865 0.01879 0.03582 D68 -3.12843 0.00000 0.00002 0.01533 0.01539 -3.11304 D69 2.99123 0.00001 -0.00022 0.03917 0.03894 3.03017 D70 -0.15424 0.00001 -0.00028 0.03585 0.03555 -0.11870 D71 -0.01183 -0.00001 -0.00004 -0.02889 -0.02887 -0.04070 D72 3.13023 0.00000 -0.00004 -0.00816 -0.00819 3.12205 D73 3.13314 0.00000 0.00001 -0.02603 -0.02597 3.10717 D74 -0.00799 0.00000 0.00002 -0.00530 -0.00528 -0.01327 D75 -3.13358 0.00000 0.00005 0.00476 0.00482 -3.12876 D76 0.00779 0.00000 0.00003 -0.00036 -0.00034 0.00745 D77 0.00356 0.00000 -0.00002 0.00095 0.00094 0.00450 D78 -3.13826 0.00000 -0.00003 -0.00417 -0.00422 3.14071 D79 0.00150 0.00001 -0.00002 0.02767 0.02764 0.02914 D80 -3.14063 0.00000 -0.00002 0.00422 0.00425 -3.13638 D81 0.00661 0.00000 0.00000 0.00456 0.00456 0.01116 D82 -3.13766 0.00000 -0.00001 -0.00812 -0.00813 3.13740 D83 -3.13441 0.00001 0.00000 0.02988 0.02989 -3.10452 D84 0.00451 0.00000 0.00000 0.01719 0.01721 0.02172 D85 0.00012 0.00001 0.00001 0.00071 0.00073 0.00085 D86 -3.14134 0.00000 0.00001 -0.00124 -0.00121 3.14063 D87 3.14158 0.00001 0.00000 0.00538 0.00537 -3.13623 D88 0.00012 0.00000 0.00000 0.00343 0.00343 0.00355 D89 0.00055 -0.00001 0.00000 -0.00467 -0.00467 -0.00412 D90 -3.14139 0.00000 0.00000 0.00201 0.00203 -3.13936 D91 -3.14118 0.00000 0.00000 -0.00274 -0.00273 3.13927 D92 0.00007 0.00000 0.00000 0.00395 0.00396 0.00403 D93 -0.00025 0.00000 -0.00001 0.00567 0.00566 0.00542 D94 3.14095 0.00000 -0.00001 0.00850 0.00848 -3.13375 D95 -3.14150 0.00000 -0.00001 -0.00101 -0.00100 3.14069 D96 -0.00030 0.00000 0.00000 0.00182 0.00182 0.00152 D97 0.00191 0.00000 0.00001 0.00395 0.00396 0.00587 D98 -3.14131 0.00000 0.00001 -0.00278 -0.00276 3.13912 D99 -3.13946 0.00000 0.00003 0.00903 0.00903 -3.13043 D100 0.00050 0.00000 0.00002 0.00230 0.00232 0.00282 D101 -0.00305 0.00000 0.00000 -0.00466 -0.00466 -0.00772 D102 3.13930 0.00000 -0.00001 -0.00032 -0.00032 3.13898 D103 3.14017 0.00000 0.00001 0.00208 0.00209 -3.14092 D104 -0.00065 0.00000 -0.00001 0.00642 0.00643 0.00578 D105 -0.00134 0.00000 0.00000 0.00023 0.00024 -0.00111 D106 -3.14022 0.00000 0.00000 0.01313 0.01314 -3.12708 D107 3.13948 0.00000 0.00001 -0.00414 -0.00412 3.13536 D108 0.00060 0.00000 0.00001 0.00876 0.00878 0.00939 D109 0.00949 -0.00001 0.00011 0.02493 0.02505 0.03455 D110 -3.13090 -0.00002 0.00009 0.01951 0.01962 -3.11129 D111 3.13506 0.00004 0.00019 0.05898 0.05916 -3.08897 D112 -0.00534 0.00003 0.00017 0.05356 0.05372 0.04838 D113 3.13901 0.00000 -0.00003 -0.01088 -0.01091 3.12810 D114 -0.00418 0.00001 -0.00003 -0.01256 -0.01259 -0.01677 D115 -0.00377 0.00000 -0.00001 -0.00551 -0.00552 -0.00928 D116 3.13623 0.00001 -0.00001 -0.00719 -0.00720 3.12903 D117 -3.13864 0.00000 0.00001 0.00275 0.00277 -3.13586 D118 0.00231 0.00000 0.00002 0.00722 0.00724 0.00955 D119 0.00413 -0.00001 -0.00001 -0.00255 -0.00256 0.00157 D120 -3.13811 0.00000 0.00000 0.00193 0.00191 -3.13620 D121 0.00110 0.00000 0.00002 0.00920 0.00922 0.01032 D122 -3.14078 0.00000 0.00000 0.00108 0.00110 -3.13968 D123 -3.13895 0.00000 0.00002 0.01082 0.01083 -3.12811 D124 0.00235 0.00000 0.00000 0.00270 0.00272 0.00507 D125 -0.00379 -0.00001 -0.00004 -0.02413 -0.02416 -0.02795 D126 3.13622 0.00000 -0.00004 -0.02581 -0.02585 3.11037 D127 0.00134 0.00000 -0.00002 -0.00492 -0.00496 -0.00361 D128 -3.14136 0.00000 -0.00002 -0.00639 -0.00643 3.13540 D129 -3.13995 0.00000 0.00000 0.00348 0.00350 -3.13645 D130 0.00054 0.00000 0.00000 0.00201 0.00203 0.00256 D131 -0.00105 0.00000 0.00000 -0.00316 -0.00317 -0.00422 D132 3.13984 0.00000 0.00001 -0.00066 -0.00066 3.13917 D133 -3.14153 0.00000 -0.00001 -0.00169 -0.00170 3.13996 D134 -0.00065 0.00000 0.00001 0.00081 0.00081 0.00017 D135 -0.00174 0.00000 0.00002 0.00688 0.00691 0.00517 D136 3.14051 0.00000 0.00001 0.00234 0.00234 -3.14033 D137 3.14057 0.00000 0.00001 0.00438 0.00439 -3.13823 D138 -0.00037 0.00000 -0.00001 -0.00017 -0.00018 -0.00055 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.312165 0.001800 NO RMS Displacement 0.060875 0.001200 NO Predicted change in Energy=-1.227109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408869 0.494494 0.079319 2 6 0 -1.278868 -0.899147 0.013880 3 6 0 -0.000200 -1.463636 -0.085759 4 6 0 1.142350 -0.653872 -0.091930 5 6 0 0.995051 0.738921 -0.052962 6 6 0 -0.278469 1.320419 0.022363 7 6 0 -2.503438 -1.713943 0.036791 8 7 0 2.386326 -1.299199 -0.155353 9 6 0 -0.465915 2.780698 0.025463 10 7 0 -3.721225 -1.222357 0.103545 11 6 0 -4.572139 -2.313514 0.077901 12 6 0 -3.821301 -3.514546 0.010813 13 7 0 -2.503117 -3.099570 -0.018482 14 7 0 0.501980 3.661204 -0.432413 15 6 0 -0.021388 4.935972 -0.339864 16 6 0 -1.306028 4.751953 0.233692 17 7 0 -1.554597 3.402863 0.424114 18 6 0 -5.969735 -2.364955 0.115362 19 6 0 -6.577984 -3.616754 0.085644 20 6 0 -5.817574 -4.799182 0.020971 21 6 0 -4.423568 -4.771360 -0.021118 22 6 0 0.471354 6.195878 -0.676117 23 6 0 -0.359811 7.285705 -0.417064 24 6 0 -1.631335 7.122733 0.162355 25 6 0 -2.118855 5.860965 0.494414 26 6 0 3.425232 -0.827347 0.456654 27 6 0 4.725522 -1.441663 0.339916 28 6 0 4.928358 -2.579922 -0.495454 29 6 0 6.216602 -3.135712 -0.591272 30 6 0 7.269202 -2.589767 0.127155 31 6 0 7.080849 -1.473041 0.960402 32 6 0 5.820663 -0.912178 1.055489 33 8 0 3.932004 -3.141477 -1.190501 34 1 0 -2.393445 0.941087 0.144279 35 1 0 0.161252 -2.535081 -0.132225 36 1 0 1.890271 1.352052 -0.086094 37 1 0 -1.697011 -3.698721 -0.077878 38 1 0 1.368511 3.410967 -0.879442 39 1 0 -6.550358 -1.449531 0.170163 40 1 0 -7.661722 -3.683733 0.114586 41 1 0 -6.324485 -5.759582 -0.002839 42 1 0 -3.846868 -5.689962 -0.078234 43 1 0 1.455029 6.338037 -1.114537 44 1 0 -0.009316 8.284000 -0.663452 45 1 0 -2.244948 7.999143 0.349131 46 1 0 -3.103793 5.724783 0.929453 47 1 0 3.360584 0.075031 1.078743 48 1 0 6.348603 -4.000191 -1.233875 49 1 0 8.257082 -3.035593 0.045716 50 1 0 7.914669 -1.059184 1.517720 51 1 0 5.648137 -0.046601 1.692437 52 1 0 3.087976 -2.638883 -0.981770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944903 0.0811084 0.0443334 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2823.8606096176 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38193066 A.U. after 12 cycles Convg = 0.8097D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508326 -0.000975779 -0.002534292 2 6 -0.001215581 0.000636005 0.000955103 3 6 -0.000681228 0.000262463 -0.000151223 4 6 -0.003879298 0.001927351 -0.000930006 5 6 0.002556910 -0.000652144 -0.000549179 6 6 -0.001298224 0.000565556 -0.000544003 7 6 0.000934820 0.000369199 0.002159501 8 7 0.001807852 0.000079389 0.000808850 9 6 -0.000454753 -0.001399717 0.000043342 10 7 -0.002613367 -0.001458513 -0.001830001 11 6 0.004301619 0.001587910 -0.000607854 12 6 0.000409956 -0.001136892 -0.000968715 13 7 0.000005770 0.000094144 -0.001032012 14 7 0.000898750 -0.000796519 0.000914488 15 6 -0.001019579 0.002955242 -0.000688991 16 6 0.000372444 -0.003330389 0.003080376 17 7 -0.000144721 0.003110028 0.000183757 18 6 -0.002186908 0.000513648 0.000570688 19 6 -0.000270245 0.000273771 -0.002540697 20 6 0.002224676 -0.000640054 0.001835563 21 6 -0.002101836 0.000043666 0.001511992 22 6 0.000956843 0.000161369 -0.002602926 23 6 0.002656668 -0.000531363 0.000878688 24 6 -0.002281304 0.001088783 0.001719837 25 6 -0.000780452 -0.000816714 -0.001925818 26 6 -0.001135954 -0.002880941 -0.001572306 27 6 0.001749511 -0.000629714 0.002263780 28 6 0.001518670 0.002105591 -0.001075812 29 6 -0.003025361 -0.001003818 0.000462881 30 6 0.001370835 0.000962186 -0.000774897 31 6 0.001346891 -0.000798565 0.001251022 32 6 -0.002093624 0.000182396 -0.001035052 33 8 -0.004350437 0.000151314 -0.001078247 34 1 -0.000088781 -0.000026394 0.000519225 35 1 -0.001168087 -0.000318461 0.000755688 36 1 -0.000406181 -0.000044664 -0.001257860 37 1 0.000734888 0.000081823 0.000426828 38 1 0.000295369 -0.000714553 0.000651322 39 1 0.000319278 -0.000159974 0.000258309 40 1 0.000305897 -0.000035634 0.000282190 41 1 -0.000134255 0.000100048 -0.000405105 42 1 0.000250800 0.000187482 -0.000404259 43 1 -0.000313832 -0.000059360 0.000710436 44 1 -0.000425117 0.000002419 0.000202846 45 1 0.000209535 -0.000008078 0.000153095 46 1 0.000372504 0.000132898 -0.000070095 47 1 -0.000893340 0.001058924 0.000911206 48 1 0.000577607 0.000269388 -0.000207145 49 1 -0.000429886 -0.000173047 -0.000041166 50 1 -0.000228617 -0.000052268 -0.000071418 51 1 0.000513310 -0.000278108 0.000473729 52 1 0.006421236 0.000018666 0.000914337 ------------------------------------------------------------------- Cartesian Forces: Max 0.006421236 RMS 0.001421915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005929321 RMS 0.000934175 Search for a local minimum. Step number 37 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 36 ITU= 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98853. Iteration 1 RMS(Cart)= 0.06041198 RMS(Int)= 0.00094197 Iteration 2 RMS(Cart)= 0.00190512 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64792 0.00031 0.00129 0.00000 0.00129 2.64921 R2 2.64777 -0.00119 -0.00335 0.00000 -0.00335 2.64443 R3 2.04672 -0.00018 -0.00058 0.00000 -0.00058 2.04614 R4 2.64802 -0.00087 -0.00069 0.00000 -0.00069 2.64734 R5 2.77988 -0.00227 -0.00600 0.00000 -0.00600 2.77388 R6 2.64641 0.00095 -0.00010 0.00000 -0.00010 2.64631 R7 2.04948 0.00069 0.00134 0.00000 0.00134 2.05081 R8 2.64770 0.00073 0.00017 0.00000 0.00017 2.64787 R9 2.65097 0.00336 0.01022 0.00000 0.01022 2.66120 R10 2.64944 0.00003 0.00225 0.00000 0.00225 2.65169 R11 2.05142 0.00027 -0.00019 0.00000 -0.00019 2.05122 R12 2.78217 -0.00326 -0.00788 0.00000 -0.00788 2.77430 R13 2.48491 0.00117 0.00413 0.00000 0.00413 2.48905 R14 2.62054 -0.00131 -0.00367 0.00000 -0.00367 2.61687 R15 2.44683 0.00050 -0.00191 0.00000 -0.00191 2.44492 R16 2.61968 -0.00031 -0.00062 0.00000 -0.00062 2.61906 R17 2.48644 -0.00058 0.00041 0.00000 0.00041 2.48685 R18 2.61530 -0.00140 -0.00395 0.00000 -0.00395 2.61134 R19 2.67964 0.00023 -0.00131 0.00000 -0.00131 2.67833 R20 2.64381 0.00126 0.00532 0.00000 0.00532 2.64913 R21 2.61211 -0.00108 -0.00148 0.00000 -0.00148 2.61063 R22 2.63434 0.00109 0.00376 0.00000 0.00376 2.63810 R23 1.90133 0.00083 0.00147 0.00000 0.00147 1.90279 R24 2.60995 0.00028 0.00307 0.00000 0.00307 2.61302 R25 1.90228 0.00078 0.00144 0.00000 0.00144 1.90372 R26 2.68123 -0.00014 -0.00309 0.00000 -0.00309 2.67815 R27 2.63427 0.00083 0.00333 0.00000 0.00333 2.63760 R28 2.61718 -0.00112 -0.00319 0.00000 -0.00319 2.61399 R29 2.64465 0.00071 0.00379 0.00000 0.00379 2.64845 R30 2.63063 -0.00099 -0.00419 0.00000 -0.00419 2.62644 R31 2.05114 -0.00039 -0.00098 0.00000 -0.00098 2.05015 R32 2.65944 0.00159 0.00586 0.00000 0.00586 2.66530 R33 2.05260 -0.00031 -0.00081 0.00000 -0.00081 2.05179 R34 2.63602 -0.00151 -0.00513 0.00000 -0.00513 2.63089 R35 2.05268 -0.00027 -0.00077 0.00000 -0.00077 2.05191 R36 2.05248 -0.00025 -0.00068 0.00000 -0.00068 2.05180 R37 2.63593 -0.00140 -0.00456 0.00000 -0.00456 2.63136 R38 2.05280 -0.00030 -0.00091 0.00000 -0.00091 2.05189 R39 2.65845 0.00188 0.00616 0.00000 0.00616 2.66461 R40 2.05289 -0.00035 -0.00102 0.00000 -0.00102 2.05187 R41 2.63208 -0.00158 -0.00511 0.00000 -0.00511 2.62697 R42 2.05233 -0.00023 -0.00052 0.00000 -0.00052 2.05181 R43 2.05095 -0.00029 -0.00080 0.00000 -0.00080 2.05015 R44 2.72656 0.00338 0.00868 0.00000 0.00868 2.73524 R45 2.07479 -0.00017 -0.00023 0.00000 -0.00023 2.07456 R46 2.69551 -0.00198 -0.00426 0.00000 -0.00426 2.69125 R47 2.66695 -0.00038 -0.00241 0.00000 -0.00241 2.66454 R48 2.65751 -0.00156 -0.00524 0.00000 -0.00524 2.65227 R49 2.52910 -0.00176 0.00310 0.00000 0.00310 2.53220 R50 2.61995 0.00076 0.00364 0.00000 0.00364 2.62360 R51 2.05075 -0.00030 -0.00104 0.00000 -0.00104 2.04971 R52 2.65697 -0.00071 -0.00341 0.00000 -0.00341 2.65355 R53 2.05390 -0.00038 -0.00111 0.00000 -0.00111 2.05279 R54 2.61280 0.00157 0.00466 0.00000 0.00466 2.61746 R55 2.05028 -0.00019 -0.00045 0.00000 -0.00045 2.04983 R56 2.05685 -0.00059 -0.00177 0.00000 -0.00177 2.05507 R57 1.89779 -0.00561 -0.01486 0.00000 -0.01486 1.88293 A1 2.10543 -0.00079 -0.00304 0.00000 -0.00304 2.10239 A2 2.09122 -0.00011 -0.00209 0.00000 -0.00209 2.08913 A3 2.08608 0.00091 0.00544 0.00000 0.00544 2.09151 A4 2.08133 0.00054 0.00147 0.00000 0.00147 2.08280 A5 2.06341 0.00154 0.00655 0.00000 0.00655 2.06996 A6 2.13837 -0.00208 -0.00799 0.00000 -0.00799 2.13038 A7 2.10814 -0.00011 -0.00061 0.00000 -0.00061 2.10754 A8 2.13752 -0.00116 -0.00796 0.00000 -0.00796 2.12956 A9 2.03712 0.00128 0.00861 0.00000 0.00861 2.04573 A10 2.08163 -0.00003 0.00202 0.00000 0.00202 2.08366 A11 2.04618 0.00130 0.00674 0.00000 0.00674 2.05292 A12 2.15528 -0.00128 -0.00907 0.00000 -0.00907 2.14622 A13 2.10515 -0.00107 -0.00452 0.00000 -0.00452 2.10063 A14 2.06452 0.00186 0.01091 0.00000 0.01091 2.07543 A15 2.11351 -0.00079 -0.00638 0.00000 -0.00638 2.10713 A16 2.08349 0.00147 0.00511 0.00000 0.00511 2.08860 A17 2.07358 -0.00005 0.00038 0.00000 0.00038 2.07396 A18 2.12603 -0.00142 -0.00543 0.00000 -0.00543 2.12060 A19 2.17081 0.00045 0.00172 0.00000 0.00172 2.17253 A20 2.15632 -0.00203 -0.00517 0.00000 -0.00517 2.15115 A21 1.95604 0.00158 0.00347 0.00000 0.00347 1.95951 A22 2.12057 -0.00090 -0.00649 0.00000 -0.00649 2.11408 A23 2.14171 -0.00095 0.00027 0.00000 0.00028 2.14199 A24 2.18339 -0.00085 -0.00429 0.00000 -0.00429 2.17910 A25 1.95782 0.00181 0.00427 0.00000 0.00427 1.96209 A26 1.84805 -0.00212 -0.00599 0.00000 -0.00599 1.84206 A27 1.92102 0.00138 0.00509 0.00000 0.00509 1.92611 A28 2.26881 -0.00066 -0.00173 0.00000 -0.00173 2.26708 A29 2.09333 -0.00071 -0.00334 0.00000 -0.00334 2.08999 A30 1.82521 -0.00031 -0.00167 0.00000 -0.00167 1.82354 A31 2.13641 0.00054 0.00321 0.00000 0.00321 2.13962 A32 2.32153 -0.00024 -0.00151 0.00000 -0.00151 2.32002 A33 1.87434 -0.00052 -0.00079 0.00000 -0.00079 1.87355 A34 2.21125 0.00010 -0.00111 0.00000 -0.00111 2.21014 A35 2.19755 0.00042 0.00144 0.00000 0.00144 2.19899 A36 1.87500 -0.00122 -0.00357 0.00000 -0.00357 1.87143 A37 2.20161 0.00025 -0.00255 0.00000 -0.00255 2.19906 A38 2.19617 0.00100 0.00315 0.00000 0.00315 2.19932 A39 1.82397 -0.00028 -0.00037 0.00000 -0.00037 1.82360 A40 2.32416 -0.00053 -0.00433 0.00000 -0.00433 2.31983 A41 2.13503 0.00081 0.00471 0.00000 0.00471 2.13974 A42 1.92242 0.00123 0.00455 0.00000 0.00455 1.92697 A43 2.09255 -0.00049 -0.00284 0.00000 -0.00284 2.08971 A44 2.26799 -0.00072 -0.00147 0.00000 -0.00147 2.26651 A45 1.84466 -0.00150 -0.00416 0.00000 -0.00416 1.84050 A46 2.05893 0.00003 0.00032 0.00000 0.00032 2.05925 A47 2.09985 -0.00019 -0.00230 0.00000 -0.00230 2.09755 A48 2.12439 0.00015 0.00199 0.00000 0.00199 2.12638 A49 2.11815 0.00034 0.00152 0.00000 0.00152 2.11967 A50 2.08384 0.00011 0.00280 0.00000 0.00280 2.08664 A51 2.08119 -0.00045 -0.00431 0.00000 -0.00431 2.07688 A52 2.12304 -0.00001 -0.00064 0.00000 -0.00064 2.12240 A53 2.08487 -0.00034 -0.00400 0.00000 -0.00400 2.08087 A54 2.07526 0.00035 0.00465 0.00000 0.00465 2.07991 A55 2.03649 -0.00020 -0.00105 0.00000 -0.00105 2.03544 A56 2.13450 -0.00032 -0.00447 0.00000 -0.00447 2.13003 A57 2.11220 0.00052 0.00552 0.00000 0.00552 2.11772 A58 2.03838 -0.00061 -0.00260 0.00000 -0.00260 2.03578 A59 2.13615 -0.00040 -0.00628 0.00000 -0.00628 2.12987 A60 2.10864 0.00101 0.00889 0.00000 0.00889 2.11754 A61 2.12299 -0.00006 -0.00117 0.00000 -0.00117 2.12182 A62 2.07557 0.00029 0.00461 0.00000 0.00461 2.08019 A63 2.08459 -0.00023 -0.00342 0.00000 -0.00342 2.08117 A64 2.11706 0.00052 0.00275 0.00000 0.00275 2.11981 A65 2.08061 -0.00034 -0.00351 0.00000 -0.00351 2.07710 A66 2.08550 -0.00018 0.00078 0.00000 0.00078 2.08627 A67 2.06027 -0.00016 -0.00079 0.00000 -0.00079 2.05948 A68 2.09709 0.00012 0.00045 0.00000 0.00045 2.09754 A69 2.12572 0.00004 0.00045 0.00000 0.00045 2.12617 A70 2.12904 0.00252 0.00649 0.00000 0.00649 2.13553 A71 2.11774 -0.00179 -0.00502 0.00000 -0.00501 2.11273 A72 2.03627 -0.00071 -0.00144 0.00000 -0.00144 2.03482 A73 2.11215 0.00031 0.00246 0.00000 0.00246 2.11461 A74 2.09273 0.00043 -0.00059 0.00000 -0.00059 2.09214 A75 2.07829 -0.00074 -0.00186 0.00000 -0.00186 2.07643 A76 2.07779 0.00187 0.00534 0.00000 0.00534 2.08313 A77 2.13307 -0.00264 -0.00519 0.00000 -0.00519 2.12788 A78 2.07232 0.00076 -0.00015 0.00000 -0.00015 2.07217 A79 2.09966 -0.00060 -0.00206 0.00000 -0.00206 2.09760 A80 2.05624 0.00091 0.00678 0.00000 0.00678 2.06302 A81 2.12725 -0.00031 -0.00469 0.00000 -0.00469 2.12256 A82 2.11548 -0.00044 -0.00153 0.00000 -0.00153 2.11396 A83 2.08256 -0.00005 -0.00183 0.00000 -0.00183 2.08073 A84 2.08514 0.00049 0.00336 0.00000 0.00336 2.08850 A85 2.07721 0.00011 0.00121 0.00000 0.00121 2.07842 A86 2.09952 0.00011 0.00195 0.00000 0.00195 2.10147 A87 2.10645 -0.00022 -0.00316 0.00000 -0.00316 2.10329 A88 2.11789 -0.00020 -0.00106 0.00000 -0.00106 2.11683 A89 2.06244 0.00058 0.00561 0.00000 0.00561 2.06805 A90 2.10285 -0.00038 -0.00454 0.00000 -0.00454 2.09831 A91 1.88363 -0.00593 -0.01281 0.00000 -0.01281 1.87082 D1 0.01962 -0.00031 -0.01214 0.00000 -0.01214 0.00748 D2 -3.10935 -0.00029 -0.01550 0.00000 -0.01550 -3.12485 D3 3.12858 0.00002 0.00197 0.00000 0.00198 3.13056 D4 -0.00038 0.00005 -0.00139 0.00000 -0.00139 -0.00177 D5 -0.03968 0.00032 0.01575 0.00000 0.01575 -0.02393 D6 3.08788 0.00042 0.02210 0.00000 0.02210 3.10998 D7 3.13445 0.00000 0.00175 0.00000 0.00175 3.13620 D8 -0.02118 0.00011 0.00811 0.00000 0.00811 -0.01308 D9 0.02360 0.00013 0.00190 0.00000 0.00190 0.02550 D10 3.13340 0.00034 0.00410 0.00000 0.00410 3.13750 D11 -3.13119 0.00013 0.00550 0.00000 0.00550 -3.12569 D12 -0.02138 0.00034 0.00770 0.00000 0.00770 -0.01369 D13 0.01053 -0.00004 -0.06493 0.00000 -0.06493 -0.05441 D14 -3.13837 0.00001 -0.05821 0.00000 -0.05821 3.08660 D15 -3.11800 -0.00003 -0.06847 0.00000 -0.06847 3.09671 D16 0.01628 0.00002 -0.06175 0.00000 -0.06175 -0.04547 D17 -0.04587 0.00000 0.00440 0.00000 0.00440 -0.04147 D18 3.10996 0.00040 0.01944 0.00000 0.01944 3.12940 D19 3.12575 -0.00016 0.00259 0.00000 0.00259 3.12833 D20 -0.00160 0.00024 0.01763 0.00000 0.01763 0.01602 D21 0.02536 0.00004 -0.00068 0.00000 -0.00068 0.02467 D22 -3.11257 0.00004 -0.00236 0.00000 -0.00236 -3.11494 D23 -3.13142 -0.00036 -0.01642 0.00000 -0.01642 3.13534 D24 0.01384 -0.00036 -0.01811 0.00000 -0.01811 -0.00427 D25 -2.53794 -0.00011 0.01400 0.00000 0.01400 -2.52394 D26 0.61855 0.00030 0.02952 0.00000 0.02952 0.64806 D27 0.01695 -0.00018 -0.00924 0.00000 -0.00924 0.00771 D28 -3.11017 -0.00030 -0.01582 0.00000 -0.01582 -3.12599 D29 -3.12841 -0.00018 -0.00749 0.00000 -0.00749 -3.13590 D30 0.02766 -0.00030 -0.01407 0.00000 -0.01407 0.01359 D31 -2.78429 -0.00053 -0.05099 0.00000 -0.05099 -2.83528 D32 0.33019 0.00012 -0.01863 0.00000 -0.01863 0.31157 D33 0.34291 -0.00040 -0.04443 0.00000 -0.04443 0.29848 D34 -2.82579 0.00025 -0.01206 0.00000 -0.01206 -2.83785 D35 3.12371 0.00053 0.01617 0.00000 0.01617 3.13988 D36 -0.01131 0.00050 0.01013 0.00000 0.01013 -0.00117 D37 -3.13115 -0.00023 -0.00728 0.00000 -0.00728 -3.13843 D38 0.00120 -0.00010 -0.03062 0.00000 -0.03062 -0.02942 D39 0.00393 -0.00018 -0.00129 0.00000 -0.00129 0.00264 D40 3.13628 -0.00006 -0.02464 0.00000 -0.02464 3.11164 D41 -3.08181 -0.00067 -0.01123 0.00000 -0.01123 -3.09303 D42 0.04088 0.00095 0.02400 0.00000 0.02400 0.06489 D43 3.09752 0.00070 0.03102 0.00000 0.03102 3.12854 D44 0.10376 0.00037 0.05032 0.00000 0.05032 0.15408 D45 -0.02012 0.00016 0.00240 0.00000 0.00240 -0.01772 D46 -3.01388 -0.00017 0.02170 0.00000 0.02170 -2.99218 D47 -3.12264 0.00001 -0.01403 0.00000 -0.01403 -3.13667 D48 -0.00568 0.00056 0.01539 0.00000 0.01539 0.00970 D49 0.01448 -0.00064 -0.01518 0.00000 -0.01518 -0.00071 D50 -3.13402 -0.00032 -0.00856 0.00000 -0.00856 3.14060 D51 -0.01205 0.00050 0.01430 0.00000 0.01430 0.00224 D52 3.13624 0.00026 0.00648 0.00000 0.00648 -3.14047 D53 3.13564 0.00022 0.00845 0.00000 0.00845 -3.13910 D54 0.00075 -0.00002 0.00063 0.00000 0.00063 0.00138 D55 -3.13332 -0.00038 -0.00898 0.00000 -0.00898 3.14088 D56 0.00382 -0.00021 -0.00446 0.00000 -0.00446 -0.00064 D57 0.00079 -0.00003 -0.00181 0.00000 -0.00181 -0.00102 D58 3.13793 0.00014 0.00271 0.00000 0.00271 3.14065 D59 0.00504 -0.00021 -0.00787 0.00000 -0.00787 -0.00283 D60 -3.12741 -0.00033 0.01530 0.00000 0.01530 -3.11210 D61 3.13890 0.00008 0.00115 0.00000 0.00115 3.14005 D62 0.00645 -0.00004 0.02432 0.00000 0.02432 0.03078 D63 -0.00379 0.00011 0.00304 0.00000 0.00304 -0.00075 D64 3.13535 0.00018 0.00586 0.00000 0.00586 3.14121 D65 -3.13651 -0.00021 -0.00731 0.00000 -0.00731 3.13937 D66 0.00263 -0.00015 -0.00449 0.00000 -0.00449 -0.00186 D67 0.03582 -0.00081 -0.01857 0.00000 -0.01857 0.01725 D68 -3.11304 -0.00035 -0.01521 0.00000 -0.01521 -3.12826 D69 3.03017 -0.00056 -0.03850 0.00000 -0.03850 2.99168 D70 -0.11870 -0.00009 -0.03514 0.00000 -0.03514 -0.15383 D71 -0.04070 0.00112 0.02854 0.00000 0.02854 -0.01216 D72 3.12205 0.00048 0.00809 0.00000 0.00809 3.13014 D73 3.10717 0.00073 0.02567 0.00000 0.02567 3.13284 D74 -0.01327 0.00008 0.00522 0.00000 0.00522 -0.00805 D75 -3.12876 -0.00050 -0.00476 0.00000 -0.00476 -3.13352 D76 0.00745 -0.00029 0.00034 0.00000 0.00034 0.00779 D77 0.00450 0.00003 -0.00093 0.00000 -0.00093 0.00357 D78 3.14071 0.00024 0.00417 0.00000 0.00417 -3.13830 D79 0.02914 -0.00105 -0.02733 0.00000 -0.02733 0.00181 D80 -3.13638 -0.00032 -0.00420 0.00000 -0.00420 -3.14058 D81 0.01116 -0.00010 -0.00450 0.00000 -0.00450 0.00666 D82 3.13740 0.00030 0.00803 0.00000 0.00803 -3.13775 D83 -3.10452 -0.00092 -0.02955 0.00000 -0.02955 -3.13407 D84 0.02172 -0.00051 -0.01701 0.00000 -0.01701 0.00471 D85 0.00085 -0.00001 -0.00072 0.00000 -0.00072 0.00013 D86 3.14063 0.00006 0.00120 0.00000 0.00120 -3.14135 D87 -3.13623 -0.00019 -0.00531 0.00000 -0.00531 -3.14154 D88 0.00355 -0.00012 -0.00339 0.00000 -0.00339 0.00016 D89 -0.00412 0.00011 0.00461 0.00000 0.00461 0.00049 D90 -3.13936 -0.00006 -0.00201 0.00000 -0.00201 -3.14137 D91 3.13927 0.00004 0.00270 0.00000 0.00270 -3.14121 D92 0.00403 -0.00013 -0.00392 0.00000 -0.00392 0.00012 D93 0.00542 -0.00015 -0.00560 0.00000 -0.00560 -0.00018 D94 -3.13375 -0.00022 -0.00838 0.00000 -0.00838 3.14105 D95 3.14069 0.00001 0.00099 0.00000 0.00099 -3.14151 D96 0.00152 -0.00006 -0.00180 0.00000 -0.00180 -0.00028 D97 0.00587 -0.00013 -0.00391 0.00000 -0.00391 0.00196 D98 3.13912 0.00009 0.00272 0.00000 0.00272 -3.14135 D99 -3.13043 -0.00033 -0.00892 0.00000 -0.00892 -3.13935 D100 0.00282 -0.00011 -0.00229 0.00000 -0.00229 0.00053 D101 -0.00772 0.00011 0.00461 0.00000 0.00461 -0.00311 D102 3.13898 -0.00002 0.00032 0.00000 0.00032 3.13930 D103 -3.14092 -0.00011 -0.00206 0.00000 -0.00206 3.14020 D104 0.00578 -0.00024 -0.00636 0.00000 -0.00636 -0.00058 D105 -0.00111 0.00000 -0.00023 0.00000 -0.00023 -0.00134 D106 -3.12708 -0.00041 -0.01299 0.00000 -0.01299 -3.14007 D107 3.13536 0.00014 0.00407 0.00000 0.00407 3.13943 D108 0.00939 -0.00027 -0.00868 0.00000 -0.00868 0.00070 D109 0.03455 0.00049 -0.02477 0.00000 -0.02477 0.00978 D110 -3.11129 0.00066 -0.01939 0.00000 -0.01939 -3.13068 D111 -3.08897 -0.00105 -0.05848 0.00000 -0.05848 3.13573 D112 0.04838 -0.00088 -0.05310 0.00000 -0.05310 -0.00472 D113 3.12810 0.00029 0.01078 0.00000 0.01078 3.13889 D114 -0.01677 0.00048 0.01245 0.00000 0.01245 -0.00432 D115 -0.00928 0.00012 0.00545 0.00000 0.00545 -0.00383 D116 3.12903 0.00031 0.00711 0.00000 0.00711 3.13615 D117 -3.13586 -0.00012 -0.00274 0.00000 -0.00274 -3.13860 D118 0.00955 -0.00019 -0.00716 0.00000 -0.00716 0.00239 D119 0.00157 0.00005 0.00253 0.00000 0.00253 0.00410 D120 -3.13620 -0.00002 -0.00189 0.00000 -0.00189 -3.13809 D121 0.01032 -0.00019 -0.00911 0.00000 -0.00911 0.00121 D122 -3.13968 0.00003 -0.00109 0.00000 -0.00109 -3.14077 D123 -3.12811 -0.00036 -0.01071 0.00000 -0.01071 -3.13882 D124 0.00507 -0.00015 -0.00269 0.00000 -0.00269 0.00238 D125 -0.02795 0.00073 0.02389 0.00000 0.02389 -0.00406 D126 3.11037 0.00092 0.02555 0.00000 0.02555 3.13592 D127 -0.00361 0.00010 0.00490 0.00000 0.00490 0.00128 D128 3.13540 0.00015 0.00636 0.00000 0.00636 -3.14143 D129 -3.13645 -0.00013 -0.00346 0.00000 -0.00346 -3.13991 D130 0.00256 -0.00008 -0.00200 0.00000 -0.00200 0.00056 D131 -0.00422 0.00008 0.00314 0.00000 0.00314 -0.00108 D132 3.13917 0.00001 0.00065 0.00000 0.00065 3.13983 D133 3.13996 0.00003 0.00168 0.00000 0.00168 -3.14155 D134 0.00017 -0.00005 -0.00080 0.00000 -0.00080 -0.00064 D135 0.00517 -0.00015 -0.00683 0.00000 -0.00683 -0.00166 D136 -3.14033 -0.00008 -0.00231 0.00000 -0.00231 3.14054 D137 -3.13823 -0.00008 -0.00434 0.00000 -0.00434 3.14062 D138 -0.00055 0.00000 0.00018 0.00000 0.00018 -0.00037 Item Value Threshold Converged? Maximum Force 0.005929 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.308596 0.001800 NO RMS Displacement 0.060181 0.001200 NO Predicted change in Energy=-1.696611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408125 0.564285 0.017983 2 6 0 -1.339726 -0.835397 -0.021270 3 6 0 -0.088119 -1.459376 -0.103007 4 6 0 1.089962 -0.702399 -0.114961 5 6 0 1.008689 0.696290 -0.094724 6 6 0 -0.240088 1.333270 -0.032914 7 6 0 -2.591470 -1.601304 0.013113 8 7 0 2.312433 -1.398092 -0.183724 9 6 0 -0.355379 2.796828 -0.029980 10 7 0 -3.789065 -1.067399 0.137969 11 6 0 -4.671866 -2.130392 0.121974 12 6 0 -3.968990 -3.352958 -0.019684 13 7 0 -2.639861 -2.981814 -0.084320 14 7 0 0.678008 3.630639 -0.427121 15 6 0 0.221358 4.930928 -0.314332 16 6 0 -1.099280 4.800935 0.183172 17 7 0 -1.424136 3.466265 0.346079 18 6 0 -6.070127 -2.139485 0.221913 19 6 0 -6.719311 -3.367544 0.175878 20 6 0 -6.002575 -4.573882 0.033340 21 6 0 -4.614089 -4.590085 -0.067058 22 6 0 0.805461 6.169983 -0.582127 23 6 0 0.024719 7.295482 -0.331857 24 6 0 -1.288764 7.186275 0.169227 25 6 0 -1.864236 5.948512 0.432378 26 6 0 3.362317 -0.968604 0.438528 27 6 0 4.646261 -1.629376 0.338951 28 6 0 4.816888 -2.790320 -0.468075 29 6 0 6.079558 -3.398926 -0.539750 30 6 0 7.149465 -2.872706 0.171518 31 6 0 6.996115 -1.730483 0.973757 32 6 0 5.753461 -1.123513 1.050532 33 8 0 3.804018 -3.324528 -1.163965 34 1 0 -2.372909 1.052952 0.070789 35 1 0 0.015567 -2.539260 -0.132199 36 1 0 1.925831 1.275829 -0.129490 37 1 0 -1.857457 -3.603018 -0.210123 38 1 0 1.537927 3.340710 -0.864556 39 1 0 -6.615174 -1.207860 0.331432 40 1 0 -7.801864 -3.404218 0.250788 41 1 0 -6.546502 -5.513098 0.001326 42 1 0 -4.066670 -5.521385 -0.176170 43 1 0 1.817235 6.258793 -0.966075 44 1 0 0.438227 8.280542 -0.525865 45 1 0 -1.859822 8.091609 0.351329 46 1 0 -2.874719 5.857571 0.816621 47 1 0 3.314202 -0.083417 1.086077 48 1 0 6.188627 -4.281641 -1.160561 49 1 0 8.119882 -3.356257 0.104522 50 1 0 7.839616 -1.330104 1.525869 51 1 0 5.613596 -0.238594 1.666981 52 1 0 2.997978 -2.766355 -0.986298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944364 0.0813058 0.0443378 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5902585936 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38258091 A.U. after 12 cycles Convg = 0.8701D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005592 -0.000008869 -0.000046235 2 6 0.000016752 0.000005763 0.000039753 3 6 -0.000017681 0.000003812 -0.000015120 4 6 0.000003431 0.000031076 -0.000044557 5 6 -0.000010270 -0.000010691 0.000000777 6 6 0.000011678 -0.000009164 0.000025502 7 6 0.000003752 -0.000037208 0.000027754 8 7 -0.000026011 -0.000024057 0.000002873 9 6 0.000005708 -0.000009425 -0.000035554 10 7 -0.000022650 0.000016834 -0.000019397 11 6 0.000021376 0.000010524 -0.000009826 12 6 0.000005794 -0.000009529 0.000002953 13 7 0.000007107 -0.000025291 -0.000018184 14 7 -0.000002294 -0.000044444 0.000014930 15 6 -0.000007252 0.000019488 0.000001118 16 6 0.000025848 -0.000014389 -0.000008303 17 7 0.000005340 0.000016693 0.000021403 18 6 -0.000001552 0.000011688 0.000002850 19 6 -0.000003996 -0.000015090 -0.000008166 20 6 0.000005526 0.000006773 0.000002581 21 6 -0.000008003 0.000000403 -0.000001506 22 6 0.000004590 -0.000003470 -0.000011891 23 6 -0.000000260 0.000010472 0.000003292 24 6 -0.000004289 -0.000004813 -0.000001875 25 6 -0.000005374 -0.000004394 0.000002393 26 6 -0.000023154 0.000053105 0.000091084 27 6 0.000018727 -0.000022712 -0.000012131 28 6 -0.000051172 0.000011137 -0.000005562 29 6 -0.000025301 -0.000012552 0.000002268 30 6 0.000006531 0.000002683 0.000001660 31 6 0.000000316 -0.000001398 0.000006822 32 6 -0.000016519 -0.000009383 -0.000006928 33 8 -0.000009789 -0.000018927 0.000002962 34 1 0.000004644 0.000001887 0.000009326 35 1 -0.000022555 -0.000022651 0.000027453 36 1 -0.000027530 0.000009578 -0.000015506 37 1 0.000024189 0.000054639 0.000003677 38 1 -0.000023600 0.000022754 -0.000013857 39 1 -0.000000599 0.000001446 0.000002487 40 1 0.000002155 0.000000079 -0.000003090 41 1 0.000002554 0.000002784 -0.000004325 42 1 -0.000002309 -0.000001006 -0.000002986 43 1 -0.000004492 -0.000002081 0.000000011 44 1 0.000001118 -0.000000738 0.000002907 45 1 0.000004620 -0.000001942 0.000001170 46 1 0.000005936 -0.000001720 0.000000165 47 1 0.000015503 -0.000019064 -0.000000859 48 1 -0.000000152 -0.000001038 0.000002096 49 1 -0.000007184 -0.000003008 0.000000591 50 1 -0.000003789 0.000000522 0.000001675 51 1 0.000001942 -0.000004517 0.000002204 52 1 0.000128232 0.000049429 -0.000020878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128232 RMS 0.000020749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215993 RMS 0.000023278 Search for a local minimum. Step number 38 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- -0.00028 0.00000 0.00358 0.00802 0.01297 Eigenvalues --- 0.01567 0.01737 0.01763 0.01790 0.01826 Eigenvalues --- 0.01871 0.01897 0.01917 0.01919 0.01942 Eigenvalues --- 0.01944 0.01986 0.02005 0.02010 0.02020 Eigenvalues --- 0.02023 0.02025 0.02030 0.02046 0.02062 Eigenvalues --- 0.02068 0.02073 0.02075 0.02083 0.02096 Eigenvalues --- 0.02098 0.02111 0.02115 0.02122 0.02128 Eigenvalues --- 0.02142 0.02154 0.02160 0.02170 0.02176 Eigenvalues --- 0.02218 0.02223 0.02328 0.02431 0.03119 Eigenvalues --- 0.03185 0.03797 0.04012 0.07868 0.13345 Eigenvalues --- 0.14128 0.15302 0.15755 0.15906 0.15975 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16016 0.16018 0.16048 Eigenvalues --- 0.16058 0.16960 0.19431 0.21458 0.21936 Eigenvalues --- 0.21990 0.22149 0.22542 0.22577 0.22786 Eigenvalues --- 0.22809 0.23282 0.23512 0.23633 0.23775 Eigenvalues --- 0.24136 0.24393 0.24591 0.24737 0.24840 Eigenvalues --- 0.24931 0.25018 0.26034 0.27230 0.27928 Eigenvalues --- 0.28871 0.31409 0.33386 0.33391 0.33396 Eigenvalues --- 0.33407 0.33415 0.33438 0.33466 0.33508 Eigenvalues --- 0.33549 0.33582 0.33598 0.33640 0.33652 Eigenvalues --- 0.33819 0.34079 0.34285 0.35384 0.35785 Eigenvalues --- 0.36527 0.38217 0.38267 0.39558 0.40243 Eigenvalues --- 0.40652 0.40717 0.40904 0.40990 0.41546 Eigenvalues --- 0.41840 0.42032 0.42280 0.42810 0.42948 Eigenvalues --- 0.43520 0.43944 0.44605 0.44724 0.44947 Eigenvalues --- 0.45556 0.45718 0.45880 0.46220 0.46827 Eigenvalues --- 0.47345 0.47435 0.47498 0.48088 0.48484 Eigenvalues --- 0.48973 0.49730 0.49900 0.52476 0.56132 Eigenvalues --- 0.57350 0.58461 0.67402 0.75291 0.91524 Eigenvalue 2 is 9.97D-07 Eigenvector: D32 D34 D31 D33 D70 1 0.38562 0.38065 0.36194 0.35698 -0.32139 D44 D69 D46 D13 D14 1 0.31215 -0.29885 0.29117 -0.09117 -0.08327 Use linear search instead of GDIIS. RFO step: Lambda=-2.94730729D-04 EMin=-2.79752082D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.39D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -2.99D-07. Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.05719821 RMS(Int)= 0.00174462 Iteration 2 RMS(Cart)= 0.00284751 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00003600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64921 0.00001 0.00000 0.00015 0.00015 2.64936 R2 2.64443 -0.00001 0.00000 -0.00026 -0.00026 2.64417 R3 2.04614 -0.00001 0.00000 -0.00001 -0.00001 2.04613 R4 2.64734 -0.00005 0.00000 0.00009 0.00009 2.64743 R5 2.77388 -0.00004 0.00001 0.00005 0.00006 2.77394 R6 2.64631 0.00000 0.00000 0.00005 0.00005 2.64636 R7 2.05081 0.00003 0.00000 -0.00004 -0.00004 2.05077 R8 2.64787 0.00004 0.00000 0.00011 0.00011 2.64798 R9 2.66120 0.00004 -0.00001 0.00005 0.00004 2.66123 R10 2.65169 0.00001 0.00000 -0.00019 -0.00019 2.65150 R11 2.05122 -0.00002 0.00000 -0.00003 -0.00003 2.05119 R12 2.77430 0.00002 0.00001 -0.00027 -0.00026 2.77404 R13 2.48905 0.00001 0.00000 0.00029 0.00027 2.48931 R14 2.61687 -0.00003 0.00000 -0.00016 -0.00011 2.61676 R15 2.44492 0.00003 0.00000 -0.00002 -0.00002 2.44490 R16 2.61906 -0.00001 0.00000 0.00008 0.00009 2.61915 R17 2.48685 -0.00002 0.00000 -0.00015 -0.00015 2.48670 R18 2.61134 -0.00002 0.00000 -0.00045 -0.00051 2.61083 R19 2.67833 0.00001 0.00000 -0.00004 -0.00006 2.67827 R20 2.64913 0.00000 -0.00001 0.00009 0.00009 2.64921 R21 2.61063 0.00000 0.00000 -0.00025 -0.00020 2.61044 R22 2.63810 0.00000 0.00000 0.00009 0.00009 2.63819 R23 1.90279 0.00001 0.00000 -0.00019 -0.00019 1.90260 R24 2.61302 0.00001 0.00000 0.00029 0.00029 2.61331 R25 1.90372 -0.00003 0.00000 0.00017 0.00017 1.90389 R26 2.67815 -0.00002 0.00000 0.00001 0.00001 2.67816 R27 2.63760 0.00001 0.00000 -0.00003 -0.00003 2.63757 R28 2.61399 0.00000 0.00000 0.00020 0.00020 2.61419 R29 2.64845 0.00000 0.00000 -0.00001 -0.00001 2.64843 R30 2.62644 -0.00001 0.00000 -0.00012 -0.00012 2.62632 R31 2.05015 0.00000 0.00000 -0.00001 0.00000 2.05015 R32 2.66530 0.00000 -0.00001 0.00012 0.00011 2.66541 R33 2.05179 0.00000 0.00000 -0.00002 -0.00002 2.05177 R34 2.63089 -0.00001 0.00000 -0.00008 -0.00007 2.63081 R35 2.05191 0.00000 0.00000 -0.00002 -0.00002 2.05189 R36 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05180 R37 2.63136 0.00000 0.00000 -0.00004 -0.00004 2.63133 R38 2.05189 0.00000 0.00000 -0.00002 -0.00002 2.05187 R39 2.66461 0.00000 -0.00001 0.00003 0.00002 2.66463 R40 2.05187 0.00000 0.00000 -0.00002 -0.00002 2.05185 R41 2.62697 0.00000 0.00000 -0.00002 -0.00001 2.62696 R42 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R43 2.05015 -0.00001 0.00000 -0.00001 -0.00001 2.05014 R44 2.73524 0.00002 -0.00001 0.00013 0.00012 2.73536 R45 2.07456 -0.00001 0.00000 -0.00003 -0.00003 2.07454 R46 2.69125 -0.00004 0.00000 -0.00007 -0.00007 2.69118 R47 2.66454 -0.00002 0.00000 -0.00003 -0.00003 2.66451 R48 2.65227 -0.00003 0.00001 -0.00010 -0.00009 2.65218 R49 2.53220 -0.00012 0.00000 -0.00007 -0.00007 2.53212 R50 2.62360 0.00000 0.00000 0.00005 0.00004 2.62364 R51 2.04971 0.00000 0.00000 -0.00002 -0.00001 2.04970 R52 2.65355 0.00001 0.00000 -0.00005 -0.00005 2.65350 R53 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05277 R54 2.61746 0.00001 0.00000 0.00008 0.00007 2.61753 R55 2.04983 0.00000 0.00000 -0.00001 -0.00001 2.04982 R56 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05507 R57 1.88293 -0.00008 0.00001 -0.00026 -0.00025 1.88268 A1 2.10239 -0.00001 0.00000 0.00013 0.00013 2.10253 A2 2.08913 0.00000 0.00000 -0.00045 -0.00044 2.08869 A3 2.09151 0.00001 -0.00001 0.00032 0.00031 2.09183 A4 2.08280 0.00002 0.00000 -0.00064 -0.00064 2.08217 A5 2.06996 0.00002 -0.00001 -0.00098 -0.00099 2.06897 A6 2.13038 -0.00005 0.00001 0.00160 0.00160 2.13199 A7 2.10754 0.00001 0.00000 0.00043 0.00042 2.10795 A8 2.12956 -0.00003 0.00001 0.00138 0.00137 2.13093 A9 2.04573 0.00002 -0.00001 -0.00152 -0.00155 2.04418 A10 2.08366 -0.00001 0.00000 -0.00002 -0.00002 2.08364 A11 2.05292 -0.00008 -0.00001 -0.00056 -0.00057 2.05235 A12 2.14622 0.00010 0.00001 0.00051 0.00051 2.14673 A13 2.10063 0.00000 0.00000 -0.00047 -0.00047 2.10016 A14 2.07543 0.00003 -0.00001 0.00133 0.00132 2.07675 A15 2.10713 -0.00003 0.00001 -0.00086 -0.00085 2.10628 A16 2.08860 0.00000 0.00000 0.00050 0.00049 2.08909 A17 2.07396 -0.00004 0.00000 0.00063 0.00063 2.07460 A18 2.12060 0.00004 0.00001 -0.00112 -0.00112 2.11948 A19 2.17253 0.00001 0.00000 -0.00121 -0.00126 2.17127 A20 2.15115 -0.00004 0.00000 0.00160 0.00156 2.15271 A21 1.95951 0.00003 0.00000 -0.00039 -0.00030 1.95920 A22 2.11408 0.00010 0.00001 0.00039 0.00040 2.11448 A23 2.14199 0.00004 0.00000 -0.00127 -0.00128 2.14071 A24 2.17910 -0.00004 0.00000 0.00076 0.00076 2.17986 A25 1.96209 0.00000 0.00000 0.00050 0.00051 1.96260 A26 1.84206 -0.00003 0.00001 0.00024 0.00023 1.84230 A27 1.92611 0.00001 0.00000 -0.00006 -0.00009 1.92603 A28 2.26708 -0.00001 0.00000 0.00006 0.00006 2.26715 A29 2.08999 0.00000 0.00000 0.00000 0.00002 2.09001 A30 1.82354 0.00000 0.00000 -0.00001 0.00007 1.82362 A31 2.13962 0.00000 0.00000 0.00002 -0.00001 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0.00000 0.00000 -0.00001 -0.00001 2.12616 A70 2.13553 0.00003 -0.00001 0.00003 0.00002 2.13555 A71 2.11273 0.00000 0.00000 0.00025 0.00025 2.11298 A72 2.03482 -0.00003 0.00000 -0.00028 -0.00028 2.03455 A73 2.11461 -0.00002 0.00000 0.00005 0.00005 2.11467 A74 2.09214 0.00003 0.00000 0.00005 0.00005 2.09219 A75 2.07643 -0.00001 0.00000 -0.00010 -0.00010 2.07632 A76 2.08313 0.00004 -0.00001 0.00017 0.00016 2.08329 A77 2.12788 -0.00007 0.00001 -0.00017 -0.00017 2.12772 A78 2.07217 0.00003 0.00000 0.00000 0.00000 2.07218 A79 2.09760 -0.00002 0.00000 -0.00008 -0.00008 2.09752 A80 2.06302 0.00001 -0.00001 0.00005 0.00004 2.06306 A81 2.12256 0.00001 0.00000 0.00004 0.00004 2.12260 A82 2.11396 -0.00001 0.00000 -0.00001 -0.00001 2.11395 A83 2.08073 0.00000 0.00000 -0.00006 -0.00006 2.08066 A84 2.08850 0.00001 0.00000 0.00007 0.00007 2.08857 A85 2.07842 0.00001 0.00000 0.00001 0.00001 2.07843 A86 2.10147 0.00000 0.00000 0.00004 0.00004 2.10151 A87 2.10329 0.00000 0.00000 -0.00006 -0.00005 2.10324 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D34 -2.83785 0.00001 0.00001 0.02019 0.02021 -2.81765 D35 3.13988 0.00000 -0.00002 0.00126 0.00125 3.14114 D36 -0.00117 -0.00001 -0.00001 0.00150 0.00150 0.00032 D37 -3.13843 0.00000 0.00001 -0.00314 -0.00314 -3.14157 D38 -0.02942 0.00001 0.00003 0.04119 0.04124 0.01182 D39 0.00264 0.00001 0.00000 -0.00338 -0.00338 -0.00074 D40 3.11164 0.00003 0.00002 0.04095 0.04100 -3.13054 D41 -3.09303 0.00004 0.00001 0.00044 0.00045 -3.09258 D42 0.06489 0.00001 -0.00002 0.00057 0.00054 0.06543 D43 3.12854 0.00001 -0.00003 -0.00031 -0.00034 3.12820 D44 0.15408 0.00000 -0.00005 0.01191 0.01186 0.16594 D45 -0.01772 0.00001 0.00000 -0.00173 -0.00173 -0.01946 D46 -2.99218 0.00000 -0.00002 0.01049 0.01046 -2.98172 D47 -3.13667 0.00000 0.00001 -0.00010 -0.00009 -3.13676 D48 0.00970 0.00000 -0.00001 0.00137 0.00135 0.01106 D49 -0.00071 0.00001 0.00001 0.00091 0.00092 0.00022 D50 3.14060 0.00001 0.00001 0.00087 0.00087 3.14148 D51 0.00224 0.00000 -0.00001 -0.00288 -0.00289 -0.00065 D52 -3.14047 0.00000 -0.00001 -0.00246 -0.00246 3.14026 D53 -3.13910 0.00000 -0.00001 -0.00284 -0.00285 3.14124 D54 0.00138 0.00000 0.00000 -0.00242 -0.00242 -0.00104 D55 3.14088 0.00000 0.00001 0.00176 0.00176 -3.14054 D56 -0.00064 0.00000 0.00000 0.00103 0.00103 0.00039 D57 -0.00102 0.00000 0.00000 0.00171 0.00171 0.00069 D58 3.14065 0.00000 0.00000 0.00098 0.00098 -3.14156 D59 -0.00283 -0.00001 0.00001 0.00364 0.00364 0.00081 D60 -3.11210 -0.00002 -0.00001 -0.04038 -0.04036 3.13072 D61 3.14005 0.00000 0.00000 0.00315 0.00314 -3.14000 D62 0.03078 -0.00002 -0.00002 -0.04087 -0.04086 -0.01009 D63 -0.00075 0.00000 0.00000 0.00129 0.00129 0.00054 D64 3.14121 0.00000 -0.00001 0.00086 0.00085 -3.14113 D65 3.13937 0.00000 0.00001 0.00185 0.00186 3.14123 D66 -0.00186 0.00000 0.00000 0.00142 0.00142 -0.00044 D67 0.01725 -0.00001 0.00002 0.00128 0.00129 0.01854 D68 -3.12826 0.00000 0.00001 0.00064 0.00066 -3.12760 D69 2.99168 0.00000 0.00004 -0.01115 -0.01112 2.98056 D70 -0.15383 0.00001 0.00003 -0.01178 -0.01175 -0.16559 D71 -0.01216 0.00001 -0.00003 -0.00051 -0.00054 -0.01270 D72 3.13014 0.00000 -0.00001 -0.00076 -0.00077 3.12937 D73 3.13284 0.00000 -0.00002 0.00004 0.00001 3.13285 D74 -0.00805 0.00000 -0.00001 -0.00021 -0.00022 -0.00826 D75 -3.13352 0.00000 0.00000 0.00073 0.00073 -3.13279 D76 0.00779 0.00000 0.00000 0.00079 0.00079 0.00858 D77 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D78 -3.13830 0.00000 0.00000 0.00006 0.00006 -3.13825 D79 0.00181 0.00000 0.00003 -0.00050 -0.00048 0.00134 D80 -3.14058 0.00000 0.00000 -0.00022 -0.00022 -3.14079 D81 0.00666 0.00000 0.00000 0.00028 0.00029 0.00695 D82 -3.13775 0.00000 -0.00001 0.00019 0.00019 -3.13756 D83 -3.13407 0.00000 0.00003 -0.00002 0.00001 -3.13406 D84 0.00471 0.00000 0.00002 -0.00011 -0.00009 0.00461 D85 0.00013 0.00001 0.00000 -0.00003 -0.00004 0.00009 D86 -3.14135 0.00000 0.00000 -0.00050 -0.00050 3.14133 D87 -3.14154 0.00000 0.00001 0.00070 0.00071 -3.14083 D88 0.00016 0.00000 0.00000 0.00024 0.00024 0.00040 D89 0.00049 0.00000 0.00000 -0.00108 -0.00109 -0.00059 D90 -3.14137 0.00000 0.00000 -0.00052 -0.00051 3.14131 D91 -3.14121 0.00000 0.00000 -0.00062 -0.00062 3.14135 D92 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D93 -0.00018 0.00000 0.00001 0.00044 0.00045 0.00027 D94 3.14105 0.00000 0.00001 0.00088 0.00089 -3.14125 D95 -3.14151 0.00000 0.00000 -0.00013 -0.00013 3.14155 D96 -0.00028 0.00000 0.00000 0.00031 0.00031 0.00003 D97 0.00196 0.00000 0.00000 0.00013 0.00013 0.00209 D98 -3.14135 0.00000 0.00000 0.00016 0.00015 -3.14119 D99 -3.13935 0.00000 0.00001 0.00007 0.00008 -3.13927 D100 0.00053 0.00000 0.00000 0.00010 0.00010 0.00062 D101 -0.00311 0.00000 0.00000 -0.00005 -0.00005 -0.00316 D102 3.13930 0.00000 0.00000 -0.00013 -0.00013 3.13917 D103 3.14020 0.00000 0.00000 -0.00008 -0.00007 3.14012 D104 -0.00058 0.00000 0.00001 -0.00016 -0.00015 -0.00073 D105 -0.00134 0.00000 0.00000 -0.00016 -0.00016 -0.00150 D106 -3.14007 0.00000 0.00001 -0.00007 -0.00006 -3.14013 D107 3.13943 0.00000 0.00000 -0.00008 -0.00008 3.13935 D108 0.00070 0.00000 0.00001 0.00001 0.00002 0.00072 D109 0.00978 -0.00001 0.00002 0.00013 0.00016 0.00994 D110 -3.13068 -0.00001 0.00002 -0.00023 -0.00021 -3.13089 D111 3.13573 0.00002 0.00006 0.00002 0.00007 3.13581 D112 -0.00472 0.00002 0.00005 -0.00035 -0.00030 -0.00502 D113 3.13889 0.00000 -0.00001 -0.00022 -0.00023 3.13865 D114 -0.00432 0.00001 -0.00001 -0.00015 -0.00016 -0.00448 D115 -0.00383 0.00000 -0.00001 0.00014 0.00013 -0.00369 D116 3.13615 0.00001 -0.00001 0.00022 0.00021 3.13636 D117 -3.13860 0.00000 0.00000 0.00032 0.00032 -3.13828 D118 0.00239 0.00000 0.00001 0.00015 0.00016 0.00255 D119 0.00410 0.00000 0.00000 -0.00004 -0.00004 0.00406 D120 -3.13809 0.00000 0.00000 -0.00021 -0.00021 -3.13830 D121 0.00121 0.00000 0.00001 -0.00015 -0.00014 0.00107 D122 -3.14077 0.00000 0.00000 0.00003 0.00004 -3.14074 D123 -3.13882 -0.00001 0.00001 -0.00022 -0.00021 -3.13903 D124 0.00238 -0.00001 0.00000 -0.00004 -0.00004 0.00235 D125 -0.00406 0.00000 -0.00002 0.00091 0.00089 -0.00318 D126 3.13592 0.00001 -0.00002 0.00099 0.00096 3.13689 D127 0.00128 0.00000 0.00000 0.00005 0.00005 0.00133 D128 -3.14143 0.00000 -0.00001 0.00012 0.00012 -3.14131 D129 -3.13991 0.00000 0.00000 -0.00013 -0.00013 -3.14004 D130 0.00056 0.00000 0.00000 -0.00006 -0.00006 0.00050 D131 -0.00108 0.00000 0.00000 0.00005 0.00005 -0.00104 D132 3.13983 0.00000 0.00000 0.00022 0.00022 3.14005 D133 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D134 -0.00064 0.00000 0.00000 0.00015 0.00015 -0.00048 D135 -0.00166 0.00000 0.00001 -0.00005 -0.00005 -0.00171 D136 3.14054 0.00000 0.00000 0.00012 0.00012 3.14066 D137 3.14062 0.00000 0.00000 -0.00023 -0.00022 3.14039 D138 -0.00037 0.00000 0.00000 -0.00006 -0.00006 -0.00043 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.462439 0.001800 NO RMS Displacement 0.058151 0.001200 NO Predicted change in Energy=-2.010809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409197 0.560899 0.015573 2 6 0 -1.338435 -0.838680 -0.026033 3 6 0 -0.085391 -1.459606 -0.109820 4 6 0 1.091479 -0.700626 -0.115755 5 6 0 1.007807 0.697887 -0.089933 6 6 0 -0.242473 1.331924 -0.030594 7 6 0 -2.589751 -1.605478 0.005219 8 7 0 2.314780 -1.394572 -0.187724 9 6 0 -0.359302 2.795208 -0.023396 10 7 0 -3.791941 -1.067527 0.029614 11 6 0 -4.673387 -2.131146 0.053331 12 6 0 -3.965065 -3.358687 0.042886 13 7 0 -2.634308 -2.989479 0.011325 14 7 0 0.668162 3.629476 -0.434845 15 6 0 0.212694 4.929600 -0.313814 16 6 0 -1.099797 4.798661 0.204580 17 7 0 -1.421909 3.463663 0.371111 18 6 0 -6.074934 -2.136996 0.084428 19 6 0 -6.721675 -3.366963 0.104882 20 6 0 -5.999376 -4.578419 0.095008 21 6 0 -4.607699 -4.597882 0.063665 22 6 0 0.792312 6.169023 -0.589437 23 6 0 0.015536 7.294090 -0.325377 24 6 0 -1.289698 7.183995 0.196658 25 6 0 -1.860698 5.945846 0.467586 26 6 0 3.364414 -0.967149 0.436345 27 6 0 4.649092 -1.626041 0.332969 28 6 0 4.820815 -2.782530 -0.480133 29 6 0 6.084082 -3.389319 -0.555643 30 6 0 7.153762 -2.865450 0.157743 31 6 0 6.999465 -1.727566 0.965899 32 6 0 5.756074 -1.122519 1.046515 33 8 0 3.808224 -3.314152 -1.178332 34 1 0 -2.375110 1.047484 0.066814 35 1 0 0.021479 -2.538544 -0.156432 36 1 0 1.923350 1.280263 -0.118245 37 1 0 -1.846893 -3.616868 0.005290 38 1 0 1.516742 3.339441 -0.894021 39 1 0 -6.624223 -1.201471 0.092566 40 1 0 -7.806606 -3.401320 0.129351 41 1 0 -6.541618 -5.518989 0.111972 42 1 0 -4.056034 -5.533022 0.055859 43 1 0 1.797793 6.258304 -0.989445 44 1 0 0.425573 8.279491 -0.524873 45 1 0 -1.857855 8.089022 0.389062 46 1 0 -2.864831 5.854316 0.867983 47 1 0 3.315833 -0.085422 1.088538 48 1 0 6.193863 -4.268625 -1.181136 49 1 0 8.124711 -3.347477 0.087643 50 1 0 7.842797 -1.328844 1.519453 51 1 0 5.615512 -0.240883 1.667487 52 1 0 3.002298 -2.757008 -0.997687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944823 0.0812633 0.0443385 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5427711542 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38259803 A.U. after 12 cycles Convg = 0.4909D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005047 0.000042138 -0.000067220 2 6 0.000112973 -0.000000988 0.000043912 3 6 -0.000028783 0.000012645 0.000091684 4 6 0.000007378 0.000027217 -0.000121669 5 6 0.000059808 0.000000579 0.000129451 6 6 -0.000037870 -0.000018136 0.000052356 7 6 -0.000036575 0.000010240 -0.000026342 8 7 0.000007783 -0.000013897 -0.000057453 9 6 0.000003681 0.000052660 -0.000073846 10 7 0.000064561 -0.000043844 -0.000080730 11 6 -0.000065681 0.000045237 0.000082338 12 6 -0.000092910 0.000035017 0.000038698 13 7 0.000046601 -0.000117774 -0.000049798 14 7 -0.000055819 -0.000104995 -0.000015281 15 6 0.000007219 0.000017918 0.000030491 16 6 0.000054282 0.000013210 -0.000110709 17 7 0.000013961 -0.000045963 0.000056041 18 6 0.000029268 0.000014479 -0.000002257 19 6 0.000004569 0.000012994 0.000038069 20 6 -0.000017511 -0.000027982 -0.000016917 21 6 -0.000000623 -0.000010755 -0.000032345 22 6 -0.000018221 -0.000010667 0.000009001 23 6 -0.000042025 0.000011848 -0.000000481 24 6 0.000019190 -0.000009957 -0.000037158 25 6 0.000002283 0.000006597 0.000036339 26 6 -0.000006278 0.000083473 0.000083592 27 6 0.000028846 -0.000010885 -0.000030094 28 6 -0.000060720 -0.000028333 0.000029125 29 6 0.000027600 0.000018202 -0.000011864 30 6 -0.000006999 -0.000016970 0.000031396 31 6 -0.000025752 0.000010344 -0.000021246 32 6 0.000002284 -0.000003439 -0.000010186 33 8 0.000073170 -0.000000418 0.000007924 34 1 0.000009152 -0.000001169 -0.000002511 35 1 -0.000215057 -0.000060397 0.000092313 36 1 -0.000007286 -0.000019565 -0.000002335 37 1 0.000190711 0.000101323 -0.000024667 38 1 0.000008490 0.000087447 -0.000016118 39 1 -0.000005399 -0.000007261 -0.000000568 40 1 -0.000003625 0.000000588 -0.000010852 41 1 0.000005013 -0.000001302 0.000003768 42 1 -0.000004558 0.000003244 0.000002507 43 1 0.000000693 -0.000002709 -0.000009002 44 1 0.000013328 -0.000002631 -0.000000196 45 1 0.000000189 -0.000004831 -0.000000294 46 1 -0.000000664 -0.000002673 -0.000001326 47 1 -0.000004937 -0.000037733 -0.000034640 48 1 -0.000001033 -0.000003291 0.000004567 49 1 0.000001880 0.000001114 -0.000002387 50 1 0.000001033 0.000006295 0.000005413 51 1 0.000004774 -0.000002067 -0.000000827 52 1 -0.000057350 -0.000004178 0.000002335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215057 RMS 0.000046629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000427840 RMS 0.000058094 Search for a local minimum. Step number 39 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 39 ITU= 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02438 0.00000 0.00276 0.00503 0.00816 Eigenvalues --- 0.01155 0.01419 0.01708 0.01753 0.01790 Eigenvalues --- 0.01800 0.01856 0.01894 0.01919 0.01925 Eigenvalues --- 0.01941 0.01946 0.01984 0.02001 0.02013 Eigenvalues --- 0.02023 0.02025 0.02028 0.02037 0.02048 Eigenvalues --- 0.02061 0.02067 0.02073 0.02081 0.02088 Eigenvalues --- 0.02094 0.02108 0.02111 0.02121 0.02125 Eigenvalues --- 0.02131 0.02144 0.02155 0.02165 0.02170 Eigenvalues --- 0.02208 0.02222 0.02235 0.02241 0.02410 Eigenvalues --- 0.03096 0.03309 0.03853 0.07417 0.08177 Eigenvalues --- 0.12632 0.13843 0.15264 0.15713 0.15870 Eigenvalues --- 0.15969 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16012 0.16019 Eigenvalues --- 0.16051 0.16075 0.18057 0.19759 0.20755 Eigenvalues --- 0.21591 0.21998 0.22024 0.22430 0.22567 Eigenvalues --- 0.22605 0.22809 0.23293 0.23583 0.23636 Eigenvalues --- 0.23840 0.24072 0.24230 0.24399 0.24694 Eigenvalues --- 0.24787 0.24990 0.25078 0.25575 0.27158 Eigenvalues --- 0.28542 0.29312 0.31332 0.33385 0.33390 Eigenvalues --- 0.33400 0.33409 0.33415 0.33439 0.33471 Eigenvalues --- 0.33528 0.33539 0.33578 0.33607 0.33631 Eigenvalues --- 0.33650 0.33820 0.34093 0.34281 0.35408 Eigenvalues --- 0.35766 0.35916 0.38174 0.38333 0.39909 Eigenvalues --- 0.40239 0.40482 0.40681 0.40884 0.40965 Eigenvalues --- 0.41476 0.41930 0.42067 0.42170 0.42894 Eigenvalues --- 0.42931 0.43402 0.44040 0.44594 0.44782 Eigenvalues --- 0.44943 0.45553 0.45757 0.45928 0.46404 Eigenvalues --- 0.46718 0.47377 0.47449 0.47566 0.48320 Eigenvalues --- 0.48789 0.49332 0.49784 0.49946 0.52946 Eigenvalues --- 0.56987 0.57846 0.58694 0.67437 0.75640 RFO step: Lambda=-2.43975281D-02 EMin=-2.43826537D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.27D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= 2.71D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08786902 RMS(Int)= 0.00100436 Iteration 2 RMS(Cart)= 0.00262469 RMS(Int)= 0.00010558 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00010558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64936 0.00003 0.00000 0.00260 0.00260 2.65197 R2 2.64417 -0.00001 0.00000 -0.00052 -0.00051 2.64365 R3 2.04613 -0.00001 0.00000 -0.00063 -0.00063 2.04550 R4 2.64743 -0.00019 0.00000 -0.01255 -0.01254 2.63489 R5 2.77394 -0.00014 0.00000 -0.00749 -0.00749 2.76645 R6 2.64636 0.00006 0.00000 0.00198 0.00198 2.64834 R7 2.05077 0.00008 0.00000 0.00557 0.00557 2.05634 R8 2.64798 -0.00001 0.00000 -0.00353 -0.00353 2.64445 R9 2.66123 -0.00002 0.00000 0.00215 0.00215 2.66338 R10 2.65150 0.00011 0.00000 0.01067 0.01067 2.66217 R11 2.05119 0.00000 0.00000 -0.00004 -0.00004 2.05114 R12 2.77404 0.00013 0.00000 0.01425 0.01425 2.78828 R13 2.48931 -0.00002 0.00000 -0.00079 -0.00080 2.48851 R14 2.61676 -0.00010 0.00000 -0.00611 -0.00609 2.61067 R15 2.44490 -0.00002 0.00000 -0.00067 -0.00067 2.44423 R16 2.61915 0.00002 0.00000 0.00136 0.00142 2.62057 R17 2.48670 -0.00002 0.00000 -0.00131 -0.00132 2.48538 R18 2.61083 0.00014 0.00000 0.00827 0.00823 2.61906 R19 2.67827 0.00002 0.00000 0.00128 0.00128 2.67955 R20 2.64921 -0.00001 0.00000 -0.00007 -0.00007 2.64914 R21 2.61044 0.00008 0.00000 0.00443 0.00446 2.61490 R22 2.63819 -0.00002 0.00000 -0.00045 -0.00045 2.63774 R23 1.90260 0.00013 0.00000 0.00736 0.00736 1.90996 R24 2.61331 0.00002 0.00000 -0.00019 -0.00013 2.61317 R25 1.90389 -0.00004 0.00000 -0.00378 -0.00378 1.90011 R26 2.67816 -0.00004 0.00000 -0.00435 -0.00437 2.67378 R27 2.63757 0.00000 0.00000 0.00124 0.00124 2.63881 R28 2.61419 0.00005 0.00000 0.00046 0.00039 2.61457 R29 2.64843 -0.00001 0.00000 0.00003 0.00003 2.64847 R30 2.62632 0.00002 0.00000 0.00149 0.00149 2.62781 R31 2.05015 0.00000 0.00000 -0.00010 -0.00010 2.05005 R32 2.66541 -0.00002 0.00000 -0.00111 -0.00111 2.66430 R33 2.05177 0.00000 0.00000 0.00036 0.00036 2.05213 R34 2.63081 0.00000 0.00000 -0.00087 -0.00087 2.62994 R35 2.05189 0.00000 0.00000 0.00048 0.00048 2.05236 R36 2.05180 0.00000 0.00000 0.00019 0.00019 2.05198 R37 2.63133 0.00002 0.00000 0.00134 0.00133 2.63266 R38 2.05187 0.00000 0.00000 0.00023 0.00023 2.05210 R39 2.66463 -0.00003 0.00000 -0.00088 -0.00089 2.66374 R40 2.05185 0.00001 0.00000 0.00077 0.00077 2.05262 R41 2.62696 0.00002 0.00000 0.00001 0.00000 2.62696 R42 2.05181 0.00000 0.00000 -0.00008 -0.00008 2.05173 R43 2.05014 0.00000 0.00000 0.00020 0.00020 2.05034 R44 2.73536 -0.00001 0.00000 -0.00146 -0.00146 2.73390 R45 2.07454 0.00001 0.00000 0.00046 0.00046 2.07499 R46 2.69118 0.00005 0.00000 0.00162 0.00163 2.69281 R47 2.66451 0.00000 0.00000 0.00032 0.00032 2.66483 R48 2.65218 0.00002 0.00000 0.00202 0.00202 2.65420 R49 2.53212 -0.00001 0.00000 0.00274 0.00274 2.53487 R50 2.62364 -0.00002 0.00000 -0.00057 -0.00057 2.62307 R51 2.04970 0.00000 0.00000 0.00048 0.00048 2.05018 R52 2.65350 0.00001 0.00000 0.00095 0.00095 2.65445 R53 2.05277 0.00000 0.00000 0.00009 0.00009 2.05286 R54 2.61753 -0.00002 0.00000 -0.00133 -0.00133 2.61620 R55 2.04982 0.00000 0.00000 0.00052 0.00052 2.05034 R56 2.05507 0.00000 0.00000 -0.00053 -0.00053 2.05454 R57 1.88268 0.00004 0.00000 0.00032 0.00032 1.88300 A1 2.10253 -0.00006 0.00000 -0.00533 -0.00532 2.09720 A2 2.08869 0.00004 0.00000 0.00242 0.00241 2.09110 A3 2.09183 0.00002 0.00000 0.00293 0.00292 2.09475 A4 2.08217 0.00015 0.00000 0.01320 0.01322 2.09538 A5 2.06897 0.00028 0.00000 0.03088 0.03087 2.09985 A6 2.13199 -0.00043 0.00000 -0.04406 -0.04406 2.08792 A7 2.10795 -0.00007 0.00000 -0.00656 -0.00656 2.10139 A8 2.13093 -0.00019 0.00000 -0.03192 -0.03193 2.09900 A9 2.04418 0.00025 0.00000 0.03858 0.03857 2.08275 A10 2.08364 0.00000 0.00000 0.00001 -0.00003 2.08361 A11 2.05235 0.00002 0.00000 0.00474 0.00471 2.05705 A12 2.14673 -0.00002 0.00000 -0.00427 -0.00432 2.14241 A13 2.10016 0.00003 0.00000 0.00503 0.00503 2.10519 A14 2.07675 -0.00001 0.00000 -0.00968 -0.00969 2.06706 A15 2.10628 -0.00002 0.00000 0.00464 0.00464 2.11091 A16 2.08909 -0.00005 0.00000 -0.00651 -0.00650 2.08259 A17 2.07460 -0.00005 0.00000 -0.01764 -0.01764 2.05695 A18 2.11948 0.00010 0.00000 0.02415 0.02415 2.14363 A19 2.17127 0.00030 0.00000 0.03364 0.03361 2.20488 A20 2.15271 -0.00041 0.00000 -0.04091 -0.04091 2.11180 A21 1.95920 0.00011 0.00000 0.00726 0.00717 1.96637 A22 2.11448 -0.00005 0.00000 -0.00461 -0.00461 2.10987 A23 2.14071 0.00008 0.00000 0.02249 0.02238 2.16309 A24 2.17986 -0.00004 0.00000 -0.01505 -0.01516 2.16471 A25 1.96260 -0.00004 0.00000 -0.00734 -0.00727 1.95533 A26 1.84230 -0.00009 0.00000 -0.00751 -0.00764 1.83466 A27 1.92603 0.00002 0.00000 0.00358 0.00351 1.92953 A28 2.26715 0.00000 0.00000 -0.00197 -0.00193 2.26521 A29 2.09001 -0.00002 0.00000 -0.00161 -0.00160 2.08841 A30 1.82362 -0.00003 0.00000 -0.00376 -0.00377 1.81984 A31 2.13961 0.00000 0.00000 0.00027 0.00026 2.13987 A32 2.31996 0.00003 0.00000 0.00349 0.00350 2.32346 A33 1.87364 -0.00001 0.00000 0.00042 0.00028 1.87391 A34 2.21133 -0.00013 0.00000 -0.02208 -0.02219 2.18914 A35 2.19815 0.00014 0.00000 0.02133 0.02116 2.21931 A36 1.87104 0.00002 0.00000 0.00279 0.00261 1.87365 A37 2.19741 0.00000 0.00000 0.01037 0.00996 2.20737 A38 2.19930 -0.00001 0.00000 -0.00488 -0.00541 2.19390 A39 1.82365 0.00001 0.00000 0.00187 0.00195 1.82560 A40 2.31964 0.00003 0.00000 0.00475 0.00468 2.32431 A41 2.13989 -0.00003 0.00000 -0.00659 -0.00662 2.13326 A42 1.92712 -0.00002 0.00000 -0.00432 -0.00436 1.92277 A43 2.08957 0.00003 0.00000 0.00600 0.00603 2.09560 A44 2.26649 -0.00001 0.00000 -0.00167 -0.00167 2.26482 A45 1.84015 0.00004 0.00000 0.00725 0.00724 1.84739 A46 2.05924 0.00001 0.00000 0.00089 0.00088 2.06012 A47 2.09757 0.00000 0.00000 0.00053 0.00053 2.09810 A48 2.12637 -0.00001 0.00000 -0.00142 -0.00142 2.12495 A49 2.11966 0.00000 0.00000 -0.00008 -0.00009 2.11957 A50 2.08672 -0.00001 0.00000 -0.00190 -0.00190 2.08481 A51 2.07680 0.00001 0.00000 0.00197 0.00197 2.07877 A52 2.12243 -0.00001 0.00000 -0.00048 -0.00049 2.12194 A53 2.08078 0.00001 0.00000 0.00230 0.00230 2.08308 A54 2.07997 -0.00001 0.00000 -0.00181 -0.00181 2.07815 A55 2.03541 0.00001 0.00000 0.00101 0.00100 2.03641 A56 2.12999 0.00000 0.00000 0.00041 0.00041 2.13041 A57 2.11778 -0.00001 0.00000 -0.00142 -0.00142 2.11636 A58 2.03575 0.00001 0.00000 0.00236 0.00237 2.03812 A59 2.12978 0.00000 0.00000 0.00052 0.00052 2.13029 A60 2.11766 -0.00002 0.00000 -0.00288 -0.00289 2.11477 A61 2.12175 0.00001 0.00000 0.00242 0.00241 2.12417 A62 2.08033 -0.00001 0.00000 -0.00423 -0.00423 2.07610 A63 2.08110 0.00001 0.00000 0.00182 0.00182 2.08292 A64 2.11989 -0.00002 0.00000 -0.00448 -0.00449 2.11540 A65 2.07704 0.00001 0.00000 0.00267 0.00268 2.07972 A66 2.08625 0.00001 0.00000 0.00180 0.00181 2.08806 A67 2.05949 0.00000 0.00000 0.00031 0.00031 2.05980 A68 2.09753 0.00000 0.00000 0.00053 0.00053 2.09806 A69 2.12616 0.00000 0.00000 -0.00083 -0.00083 2.12533 A70 2.13555 0.00005 0.00000 0.00422 0.00402 2.13957 A71 2.11298 -0.00004 0.00000 -0.00668 -0.00688 2.10610 A72 2.03455 -0.00001 0.00000 0.00297 0.00277 2.03732 A73 2.11467 0.00005 0.00000 0.00276 0.00275 2.11741 A74 2.09219 -0.00006 0.00000 -0.00560 -0.00562 2.08658 A75 2.07632 0.00001 0.00000 0.00284 0.00283 2.07916 A76 2.08329 -0.00003 0.00000 -0.00512 -0.00512 2.07817 A77 2.12772 0.00007 0.00000 0.00828 0.00828 2.13600 A78 2.07218 -0.00004 0.00000 -0.00316 -0.00316 2.06901 A79 2.09752 0.00002 0.00000 0.00356 0.00356 2.10108 A80 2.06306 -0.00001 0.00000 -0.00108 -0.00108 2.06198 A81 2.12260 -0.00001 0.00000 -0.00248 -0.00248 2.12012 A82 2.11395 0.00000 0.00000 -0.00104 -0.00104 2.11291 A83 2.08066 0.00000 0.00000 0.00163 0.00163 2.08230 A84 2.08857 0.00000 0.00000 -0.00059 -0.00059 2.08798 A85 2.07843 0.00000 0.00000 -0.00008 -0.00008 2.07835 A86 2.10151 0.00000 0.00000 -0.00063 -0.00063 2.10088 A87 2.10324 0.00000 0.00000 0.00071 0.00071 2.10395 A88 2.11684 0.00000 0.00000 -0.00014 -0.00015 2.11669 A89 2.06803 0.00000 0.00000 0.00159 0.00159 2.06962 A90 2.09831 -0.00001 0.00000 -0.00145 -0.00146 2.09685 A91 1.87021 0.00007 0.00000 0.02437 0.02437 1.89458 D1 0.00382 0.00000 0.00000 -0.00180 -0.00180 0.00201 D2 -3.12621 0.00000 0.00000 -0.00437 -0.00448 -3.13068 D3 3.12720 -0.00001 0.00000 -0.00104 -0.00102 3.12618 D4 -0.00282 0.00000 0.00000 -0.00362 -0.00370 -0.00652 D5 -0.02400 -0.00001 0.00000 -0.00369 -0.00369 -0.02769 D6 3.11150 -0.00001 0.00000 -0.00272 -0.00273 3.10877 D7 3.13583 0.00000 0.00000 -0.00444 -0.00446 3.13136 D8 -0.01185 0.00000 0.00000 -0.00347 -0.00351 -0.01536 D9 0.03028 0.00001 0.00000 0.00504 0.00506 0.03534 D10 -3.12885 0.00003 0.00000 0.01224 0.01212 -3.11672 D11 -3.12332 0.00001 0.00000 0.00825 0.00823 -3.11509 D12 0.00074 0.00003 0.00000 0.01544 0.01529 0.01604 D13 0.03752 0.00004 0.00000 0.02995 0.03002 0.06754 D14 -3.10493 0.00004 0.00000 0.01234 0.01225 -3.09268 D15 -3.09216 0.00004 0.00000 0.02688 0.02697 -3.06519 D16 0.04857 0.00004 0.00000 0.00927 0.00920 0.05777 D17 -0.04360 -0.00001 0.00000 -0.00261 -0.00260 -0.04620 D18 3.12993 -0.00001 0.00000 -0.01884 -0.01886 3.11107 D19 3.11468 -0.00003 0.00000 -0.00879 -0.00891 3.10577 D20 0.00503 -0.00002 0.00000 -0.02502 -0.02517 -0.02015 D21 0.02299 0.00000 0.00000 -0.00283 -0.00284 0.02015 D22 -3.11679 0.00001 0.00000 0.00309 0.00308 -3.11371 D23 3.13083 0.00000 0.00000 0.01451 0.01443 -3.13792 D24 -0.00895 0.00001 0.00000 0.02042 0.02035 0.01140 D25 -2.52592 -0.00001 0.00000 -0.00274 -0.00275 -2.52867 D26 0.64886 -0.00001 0.00000 -0.01970 -0.01969 0.62917 D27 0.01048 0.00001 0.00000 0.00609 0.00609 0.01657 D28 -3.12486 0.00001 0.00000 0.00524 0.00525 -3.11962 D29 -3.13296 -0.00001 0.00000 0.00005 0.00001 -3.13294 D30 0.01488 0.00000 0.00000 -0.00079 -0.00084 0.01405 D31 -2.81828 -0.00001 0.00000 -0.03652 -0.03655 -2.85483 D32 0.33014 -0.00003 0.00000 -0.05605 -0.05602 0.27412 D33 0.31711 -0.00001 0.00000 -0.03565 -0.03568 0.28144 D34 -2.81765 -0.00003 0.00000 -0.05518 -0.05515 -2.87280 D35 3.14114 0.00001 0.00000 0.01312 0.01247 -3.12958 D36 0.00032 0.00000 0.00000 0.02904 0.02900 0.02932 D37 -3.14157 0.00000 0.00000 -0.00976 -0.00998 3.13163 D38 0.01182 0.00003 0.00000 0.01991 0.01926 0.03108 D39 -0.00074 0.00000 0.00000 -0.02544 -0.02548 -0.02623 D40 -3.13054 0.00004 0.00000 0.00422 0.00376 -3.12678 D41 -3.09258 0.00000 0.00000 0.00420 0.00413 -3.08845 D42 0.06543 -0.00004 0.00000 -0.03455 -0.03448 0.03095 D43 3.12820 -0.00001 0.00000 -0.00633 -0.00641 3.12178 D44 0.16594 -0.00004 0.00000 -0.05325 -0.05359 0.11235 D45 -0.01946 0.00000 0.00000 0.01095 0.01095 -0.00850 D46 -2.98172 -0.00002 0.00000 -0.03596 -0.03622 -3.01794 D47 -3.13676 0.00001 0.00000 0.01244 0.01208 -3.12468 D48 0.01106 -0.00001 0.00000 -0.00546 -0.00546 0.00559 D49 0.00022 -0.00001 0.00000 -0.02201 -0.02194 -0.02172 D50 3.14148 0.00000 0.00000 -0.01397 -0.01392 3.12756 D51 -0.00065 0.00001 0.00000 0.00703 0.00709 0.00644 D52 3.14026 0.00001 0.00000 0.01056 0.01048 -3.13245 D53 3.14124 0.00000 0.00000 -0.00007 0.00000 3.14123 D54 -0.00104 0.00000 0.00000 0.00346 0.00339 0.00235 D55 -3.14054 -0.00001 0.00000 -0.00879 -0.00874 3.13391 D56 0.00039 0.00000 0.00000 -0.00383 -0.00378 -0.00339 D57 0.00069 0.00000 0.00000 -0.00011 -0.00009 0.00060 D58 -3.14156 0.00000 0.00000 0.00486 0.00486 -3.13670 D59 0.00081 -0.00001 0.00000 0.01013 0.01005 0.01086 D60 3.13072 -0.00004 0.00000 -0.01962 -0.02023 3.11049 D61 -3.14000 -0.00001 0.00000 0.00607 0.00614 -3.13386 D62 -0.01009 -0.00004 0.00000 -0.02368 -0.02414 -0.03423 D63 0.00054 0.00001 0.00000 -0.00003 0.00005 0.00059 D64 -3.14113 0.00000 0.00000 -0.00179 -0.00173 3.14033 D65 3.14123 0.00000 0.00000 0.00464 0.00455 -3.13741 D66 -0.00044 0.00000 0.00000 0.00288 0.00277 0.00234 D67 0.01854 0.00000 0.00000 -0.01108 -0.01113 0.00741 D68 -3.12760 0.00000 0.00000 -0.00317 -0.00312 -3.13071 D69 2.98056 0.00003 0.00000 0.03791 0.03759 3.01814 D70 -0.16559 0.00003 0.00000 0.04582 0.04560 -0.11998 D71 -0.01270 -0.00001 0.00000 0.00837 0.00837 -0.00433 D72 3.12937 0.00000 0.00000 0.00788 0.00788 3.13726 D73 3.13285 -0.00001 0.00000 0.00146 0.00142 3.13427 D74 -0.00826 0.00000 0.00000 0.00096 0.00094 -0.00733 D75 -3.13279 0.00000 0.00000 -0.00866 -0.00871 -3.14150 D76 0.00858 0.00000 0.00000 -0.00648 -0.00652 0.00205 D77 0.00357 0.00000 0.00000 0.00046 0.00049 0.00406 D78 -3.13825 0.00000 0.00000 0.00264 0.00267 -3.13557 D79 0.00134 0.00001 0.00000 -0.00202 -0.00200 -0.00066 D80 -3.14079 0.00000 0.00000 -0.00146 -0.00145 3.14094 D81 0.00695 0.00000 0.00000 -0.00142 -0.00141 0.00553 D82 -3.13756 0.00000 0.00000 -0.00071 -0.00071 -3.13827 D83 -3.13406 0.00001 0.00000 -0.00202 -0.00201 -3.13607 D84 0.00461 0.00000 0.00000 -0.00132 -0.00130 0.00331 D85 0.00009 0.00000 0.00000 -0.00656 -0.00654 -0.00645 D86 3.14133 0.00000 0.00000 0.00214 0.00213 -3.13973 D87 -3.14083 -0.00001 0.00000 -0.01162 -0.01158 3.13078 D88 0.00040 0.00000 0.00000 -0.00291 -0.00291 -0.00251 D89 -0.00059 0.00001 0.00000 0.01033 0.01031 0.00972 D90 3.14131 0.00000 0.00000 0.00564 0.00560 -3.13627 D91 3.14135 0.00000 0.00000 0.00167 0.00167 -3.14016 D92 0.00007 0.00000 0.00000 -0.00302 -0.00304 -0.00297 D93 0.00027 -0.00001 0.00000 -0.00671 -0.00675 -0.00648 D94 -3.14125 -0.00001 0.00000 -0.00497 -0.00499 3.13694 D95 3.14155 0.00000 0.00000 -0.00202 -0.00206 3.13950 D96 0.00003 0.00000 0.00000 -0.00028 -0.00029 -0.00026 D97 0.00209 0.00000 0.00000 -0.00140 -0.00142 0.00067 D98 -3.14119 0.00000 0.00000 0.00051 0.00049 -3.14070 D99 -3.13927 0.00000 0.00000 -0.00357 -0.00358 3.14033 D100 0.00062 0.00000 0.00000 -0.00166 -0.00167 -0.00104 D101 -0.00316 0.00000 0.00000 0.00093 0.00093 -0.00224 D102 3.13917 0.00000 0.00000 0.00220 0.00220 3.14137 D103 3.14012 0.00000 0.00000 -0.00097 -0.00099 3.13914 D104 -0.00073 0.00000 0.00000 0.00029 0.00029 -0.00044 D105 -0.00150 0.00000 0.00000 0.00055 0.00056 -0.00094 D106 -3.14013 0.00000 0.00000 -0.00017 -0.00016 -3.14029 D107 3.13935 0.00000 0.00000 -0.00072 -0.00072 3.13863 D108 0.00072 0.00000 0.00000 -0.00144 -0.00144 -0.00072 D109 0.00994 -0.00002 0.00000 -0.00928 -0.00931 0.00063 D110 -3.13089 -0.00002 0.00000 -0.00059 -0.00064 -3.13153 D111 3.13581 0.00002 0.00000 0.02774 0.02778 -3.11960 D112 -0.00502 0.00002 0.00000 0.03643 0.03646 0.03143 D113 3.13865 0.00000 0.00000 0.01159 0.01161 -3.13292 D114 -0.00448 0.00000 0.00000 0.01033 0.01034 0.00586 D115 -0.00369 0.00000 0.00000 0.00298 0.00297 -0.00072 D116 3.13636 0.00000 0.00000 0.00171 0.00170 3.13806 D117 -3.13828 -0.00001 0.00000 -0.01437 -0.01436 3.13055 D118 0.00255 0.00000 0.00000 -0.00808 -0.00807 -0.00552 D119 0.00406 0.00000 0.00000 -0.00587 -0.00587 -0.00182 D120 -3.13830 0.00000 0.00000 0.00042 0.00041 -3.13788 D121 0.00107 0.00000 0.00000 0.00119 0.00120 0.00227 D122 -3.14074 0.00000 0.00000 0.00014 0.00014 -3.14059 D123 -3.13903 0.00000 0.00000 0.00241 0.00241 -3.13662 D124 0.00235 0.00000 0.00000 0.00135 0.00135 0.00370 D125 -0.00318 -0.00001 0.00000 0.00012 0.00013 -0.00305 D126 3.13689 -0.00001 0.00000 -0.00114 -0.00114 3.13575 D127 0.00133 0.00000 0.00000 -0.00266 -0.00266 -0.00133 D128 -3.14131 0.00000 0.00000 -0.00129 -0.00129 3.14058 D129 -3.14004 0.00000 0.00000 -0.00157 -0.00157 3.14157 D130 0.00050 0.00000 0.00000 -0.00020 -0.00020 0.00030 D131 -0.00104 0.00000 0.00000 -0.00016 -0.00016 -0.00120 D132 3.14005 0.00000 0.00000 -0.00333 -0.00333 3.13672 D133 -3.14157 0.00000 0.00000 -0.00154 -0.00154 3.14008 D134 -0.00048 0.00000 0.00000 -0.00470 -0.00470 -0.00519 D135 -0.00171 0.00001 0.00000 0.00448 0.00448 0.00277 D136 3.14066 0.00000 0.00000 -0.00191 -0.00191 3.13875 D137 3.14039 0.00001 0.00000 0.00765 0.00765 -3.13514 D138 -0.00043 0.00000 0.00000 0.00126 0.00126 0.00084 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.337877 0.001800 NO RMS Displacement 0.088623 0.001200 NO Predicted change in Energy=-6.647767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434017 0.568178 0.005928 2 6 0 -1.319241 -0.829487 -0.046750 3 6 0 -0.061795 -1.423674 -0.146282 4 6 0 1.096762 -0.635157 -0.151821 5 6 0 0.978803 0.758696 -0.112674 6 6 0 -0.288606 1.369848 -0.043601 7 6 0 -2.516475 -1.671111 -0.008921 8 7 0 2.341256 -1.293515 -0.216717 9 6 0 -0.470637 2.833982 -0.027275 10 7 0 -3.764789 -1.251911 0.001798 11 6 0 -4.532679 -2.404426 0.055707 12 6 0 -3.704371 -3.555283 0.049015 13 7 0 -2.417563 -3.049056 -0.002053 14 7 0 0.512483 3.740484 -0.394416 15 6 0 -0.029379 5.007173 -0.275630 16 6 0 -1.350548 4.788511 0.181157 17 7 0 -1.587711 3.432894 0.323750 18 6 0 -5.925857 -2.552766 0.103469 19 6 0 -6.444870 -3.842232 0.143614 20 6 0 -5.604379 -4.974111 0.129157 21 6 0 -4.218692 -4.852385 0.085647 22 6 0 0.473803 6.287795 -0.513855 23 6 0 -0.388764 7.355453 -0.275242 24 6 0 -1.705882 7.155110 0.185209 25 6 0 -2.200697 5.877151 0.418511 26 6 0 3.372802 -0.826622 0.408493 27 6 0 4.681748 -1.435759 0.315730 28 6 0 4.903872 -2.596362 -0.480639 29 6 0 6.191636 -3.155047 -0.528377 30 6 0 7.231491 -2.584817 0.192925 31 6 0 7.024414 -1.441513 0.982286 32 6 0 5.760021 -0.880084 1.034841 33 8 0 3.925020 -3.180725 -1.187537 34 1 0 -2.412972 1.025738 0.068741 35 1 0 0.029754 -2.506069 -0.210679 36 1 0 1.885110 1.355143 -0.144164 37 1 0 -1.554171 -3.574456 0.004086 38 1 0 1.409478 3.520937 -0.792182 39 1 0 -6.568213 -1.678551 0.104387 40 1 0 -7.520953 -3.983800 0.179230 41 1 0 -6.046380 -5.965783 0.156635 42 1 0 -3.576107 -5.727678 0.079010 43 1 0 1.486526 6.452157 -0.869678 44 1 0 -0.034016 8.367148 -0.449754 45 1 0 -2.342846 8.017261 0.357765 46 1 0 -3.213234 5.712245 0.771754 47 1 0 3.291438 0.077424 1.026369 48 1 0 6.344031 -4.037966 -1.140140 49 1 0 8.220351 -3.031887 0.144060 50 1 0 7.844263 -1.007639 1.545142 51 1 0 5.579796 0.003353 1.642370 52 1 0 3.081482 -2.670409 -1.042909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0922449 0.0830248 0.0443208 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2823.9788558298 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38063994 A.U. after 14 cycles Convg = 0.6984D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613571 -0.000087489 0.003318055 2 6 -0.003533068 -0.000164924 -0.003304883 3 6 0.004192513 -0.000738478 -0.000163783 4 6 0.001020513 0.001291505 0.003253769 5 6 -0.002962521 -0.000332167 -0.005085873 6 6 0.002090563 -0.000281200 -0.001489964 7 6 -0.001126314 -0.003056353 -0.000684975 8 7 -0.001192277 -0.000586134 0.001653216 9 6 0.000631334 -0.000883238 0.001590509 10 7 0.000400042 0.003463810 0.001431917 11 6 -0.000136486 -0.001662817 -0.001353270 12 6 0.001866885 -0.000164017 -0.000995229 13 7 -0.001277032 0.001718025 0.004394624 14 7 0.000066425 0.001103916 0.000920724 15 6 0.000234275 -0.000767030 -0.001253720 16 6 -0.000831268 0.000798539 0.002503989 17 7 -0.002151749 0.000977020 -0.000456599 18 6 0.000135416 -0.000353058 0.000323244 19 6 -0.000110228 -0.000673907 -0.000568046 20 6 -0.000401637 0.000737228 0.000218255 21 6 0.000651359 -0.000269217 0.000131422 22 6 0.000424007 -0.000199218 -0.000064922 23 6 0.001150851 -0.000407935 0.000049464 24 6 0.000002300 -0.000065532 0.000877404 25 6 -0.000196500 0.000167365 -0.000387773 26 6 -0.000538522 -0.003363098 -0.002131181 27 6 -0.000883209 0.000211162 0.000884368 28 6 -0.000069671 0.000982357 -0.001059787 29 6 -0.000938824 -0.000880718 0.000572042 30 6 -0.000093645 0.000450823 -0.000887802 31 6 0.000779214 -0.000253652 0.000598393 32 6 -0.000051218 0.000024181 0.000719668 33 8 -0.001604705 -0.000538212 -0.000231511 34 1 -0.000144755 -0.000038654 -0.000284815 35 1 0.005795827 -0.000015480 -0.003475549 36 1 -0.000401864 -0.000265376 -0.001135257 37 1 -0.005680840 0.000704315 -0.000106989 38 1 0.001458726 -0.000597484 0.001192737 39 1 0.000052986 0.000222771 -0.000082245 40 1 0.000129187 0.000081883 0.000148368 41 1 -0.000103441 0.000083731 -0.000252847 42 1 0.000083749 -0.000086580 -0.000152109 43 1 -0.000022601 0.000071626 0.000024398 44 1 -0.000259186 0.000126824 0.000117977 45 1 0.000084273 0.000016803 0.000021676 46 1 0.000091213 -0.000047087 0.000189239 47 1 0.000373622 0.001559475 0.001219806 48 1 -0.000095570 0.000042235 -0.000080727 49 1 -0.000171629 -0.000052420 0.000116313 50 1 -0.000093791 -0.000232295 -0.000093922 51 1 -0.000267823 0.000019308 -0.000104720 52 1 0.004238664 0.002208868 -0.000583077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005795827 RMS 0.001467624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014952890 RMS 0.002106726 Search for a local minimum. Step number 40 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 ITU= 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.96871. Iteration 1 RMS(Cart)= 0.08574614 RMS(Int)= 0.00093770 Iteration 2 RMS(Cart)= 0.00234859 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65197 -0.00168 -0.00252 0.00000 -0.00252 2.64945 R2 2.64365 0.00025 0.00050 0.00000 0.00050 2.64415 R3 2.04550 0.00027 0.00061 0.00000 0.00061 2.04611 R4 2.63489 0.00843 0.01215 0.00000 0.01215 2.64704 R5 2.76645 0.00603 0.00725 0.00000 0.00725 2.77371 R6 2.64834 -0.00110 -0.00192 0.00000 -0.00192 2.64643 R7 2.05634 -0.00355 -0.00540 0.00000 -0.00540 2.05094 R8 2.64445 0.00100 0.00342 0.00000 0.00342 2.64787 R9 2.66338 -0.00016 -0.00208 0.00000 -0.00208 2.66130 R10 2.66217 -0.00548 -0.01034 0.00000 -0.01034 2.65183 R11 2.05114 0.00018 0.00004 0.00000 0.00004 2.05119 R12 2.78828 -0.00534 -0.01380 0.00000 -0.01380 2.77448 R13 2.48851 -0.00029 0.00078 0.00000 0.00078 2.48929 R14 2.61067 0.00463 0.00590 0.00000 0.00590 2.61657 R15 2.44423 0.00088 0.00065 0.00000 0.00065 2.44488 R16 2.62057 -0.00121 -0.00138 0.00000 -0.00138 2.61919 R17 2.48538 0.00068 0.00128 0.00000 0.00128 2.48666 R18 2.61906 -0.00256 -0.00797 0.00000 -0.00797 2.61109 R19 2.67955 -0.00085 -0.00124 0.00000 -0.00124 2.67831 R20 2.64914 -0.00032 0.00007 0.00000 0.00007 2.64921 R21 2.61490 -0.00153 -0.00432 0.00000 -0.00432 2.61058 R22 2.63774 -0.00007 0.00044 0.00000 0.00044 2.63818 R23 1.90996 -0.00460 -0.00713 0.00000 -0.00713 1.90283 R24 2.61317 -0.00088 0.00013 0.00000 0.00013 2.61330 R25 1.90011 0.00186 0.00366 0.00000 0.00366 1.90377 R26 2.67378 0.00185 0.00424 0.00000 0.00424 2.67802 R27 2.63881 -0.00026 -0.00121 0.00000 -0.00121 2.63761 R28 2.61457 -0.00060 -0.00037 0.00000 -0.00037 2.61420 R29 2.64847 -0.00035 -0.00003 0.00000 -0.00003 2.64843 R30 2.62781 -0.00047 -0.00145 0.00000 -0.00145 2.62637 R31 2.05005 0.00004 0.00010 0.00000 0.00010 2.05015 R32 2.66430 0.00001 0.00108 0.00000 0.00108 2.66538 R33 2.05213 -0.00012 -0.00035 0.00000 -0.00035 2.05178 R34 2.62994 0.00062 0.00085 0.00000 0.00085 2.63078 R35 2.05236 -0.00017 -0.00046 0.00000 -0.00046 2.05190 R36 2.05198 -0.00009 -0.00018 0.00000 -0.00018 2.05180 R37 2.63266 -0.00086 -0.00129 0.00000 -0.00129 2.63137 R38 2.05210 -0.00005 -0.00022 0.00000 -0.00022 2.05188 R39 2.66374 0.00057 0.00086 0.00000 0.00086 2.66461 R40 2.05262 -0.00023 -0.00074 0.00000 -0.00074 2.05187 R41 2.62696 0.00005 0.00000 0.00000 0.00000 2.62696 R42 2.05173 -0.00006 0.00008 0.00000 0.00008 2.05181 R43 2.05034 -0.00009 -0.00019 0.00000 -0.00019 2.05015 R44 2.73390 0.00043 0.00141 0.00000 0.00141 2.73531 R45 2.07499 -0.00013 -0.00044 0.00000 -0.00044 2.07455 R46 2.69281 -0.00289 -0.00158 0.00000 -0.00158 2.69123 R47 2.66483 -0.00026 -0.00031 0.00000 -0.00031 2.66452 R48 2.65420 -0.00124 -0.00196 0.00000 -0.00196 2.65224 R49 2.53487 -0.00320 -0.00266 0.00000 -0.00266 2.53221 R50 2.62307 0.00023 0.00055 0.00000 0.00055 2.62362 R51 2.05018 -0.00010 -0.00047 0.00000 -0.00047 2.04971 R52 2.65445 -0.00004 -0.00092 0.00000 -0.00092 2.65353 R53 2.05286 -0.00009 -0.00008 0.00000 -0.00008 2.05278 R54 2.61620 0.00085 0.00129 0.00000 0.00129 2.61749 R55 2.05034 -0.00016 -0.00050 0.00000 -0.00050 2.04983 R56 2.05454 0.00012 0.00052 0.00000 0.00052 2.05505 R57 1.88300 -0.00268 -0.00031 0.00000 -0.00031 1.88269 A1 2.09720 0.00172 0.00516 0.00000 0.00516 2.10236 A2 2.09110 -0.00069 -0.00234 0.00000 -0.00234 2.08876 A3 2.09475 -0.00104 -0.00283 0.00000 -0.00283 2.09192 A4 2.09538 -0.00466 -0.01280 0.00000 -0.01280 2.08258 A5 2.09985 -0.01029 -0.02991 0.00000 -0.02991 2.06994 A6 2.08792 0.01495 0.04269 0.00000 0.04269 2.13061 A7 2.10139 0.00139 0.00636 0.00000 0.00636 2.10775 A8 2.09900 0.00522 0.03093 0.00000 0.03093 2.12993 A9 2.08275 -0.00661 -0.03736 0.00000 -0.03736 2.04538 A10 2.08361 -0.00034 0.00003 0.00000 0.00003 2.08364 A11 2.05705 -0.00142 -0.00456 0.00000 -0.00456 2.05250 A12 2.14241 0.00176 0.00418 0.00000 0.00418 2.14659 A13 2.10519 -0.00041 -0.00487 0.00000 -0.00487 2.10032 A14 2.06706 0.00141 0.00938 0.00000 0.00938 2.07644 A15 2.11091 -0.00101 -0.00449 0.00000 -0.00449 2.10642 A16 2.08259 0.00231 0.00630 0.00000 0.00630 2.08889 A17 2.05695 0.00333 0.01709 0.00000 0.01709 2.07404 A18 2.14363 -0.00564 -0.02339 0.00000 -0.02339 2.12024 A19 2.20488 -0.01012 -0.03256 0.00000 -0.03256 2.17232 A20 2.11180 0.01348 0.03963 0.00000 0.03963 2.15143 A21 1.96637 -0.00335 -0.00695 0.00000 -0.00694 1.95943 A22 2.10987 0.00159 0.00447 0.00000 0.00447 2.11433 A23 2.16309 -0.00499 -0.02168 0.00000 -0.02168 2.14141 A24 2.16471 0.00243 0.01468 0.00000 0.01469 2.17939 A25 1.95533 0.00256 0.00704 0.00000 0.00704 1.96237 A26 1.83466 0.00290 0.00740 0.00000 0.00740 1.84206 A27 1.92953 -0.00057 -0.00340 0.00000 -0.00339 1.92614 A28 2.26521 -0.00002 0.00187 0.00000 0.00187 2.26709 A29 2.08841 0.00059 0.00155 0.00000 0.00155 2.08996 A30 1.81984 0.00097 0.00365 0.00000 0.00365 1.82350 A31 2.13987 -0.00030 -0.00026 0.00000 -0.00026 2.13962 A32 2.32346 -0.00067 -0.00339 0.00000 -0.00339 2.32007 A33 1.87391 0.00009 -0.00027 0.00000 -0.00026 1.87365 A34 2.18914 0.00314 0.02150 0.00000 0.02150 2.21064 A35 2.21931 -0.00321 -0.02049 0.00000 -0.02049 2.19882 A36 1.87365 -0.00076 -0.00253 0.00000 -0.00252 1.87113 A37 2.20737 -0.00025 -0.00965 0.00000 -0.00964 2.19773 A38 2.19390 0.00100 0.00524 0.00000 0.00525 2.19915 A39 1.82560 -0.00046 -0.00189 0.00000 -0.00189 1.82371 A40 2.32431 -0.00076 -0.00453 0.00000 -0.00453 2.31979 A41 2.13326 0.00122 0.00642 0.00000 0.00642 2.13968 A42 1.92277 0.00119 0.00422 0.00000 0.00422 1.92699 A43 2.09560 -0.00114 -0.00584 0.00000 -0.00584 2.08976 A44 2.26482 -0.00005 0.00162 0.00000 0.00162 2.26644 A45 1.84739 -0.00252 -0.00701 0.00000 -0.00701 1.84037 A46 2.06012 -0.00003 -0.00085 0.00000 -0.00085 2.05927 A47 2.09810 -0.00006 -0.00052 0.00000 -0.00052 2.09759 A48 2.12495 0.00010 0.00138 0.00000 0.00138 2.12633 A49 2.11957 -0.00016 0.00009 0.00000 0.00009 2.11966 A50 2.08481 0.00024 0.00185 0.00000 0.00185 2.08666 A51 2.07877 -0.00008 -0.00190 0.00000 -0.00190 2.07687 A52 2.12194 -0.00005 0.00047 0.00000 0.00047 2.12242 A53 2.08308 -0.00020 -0.00222 0.00000 -0.00222 2.08085 A54 2.07815 0.00025 0.00176 0.00000 0.00176 2.07991 A55 2.03641 -0.00006 -0.00097 0.00000 -0.00097 2.03544 A56 2.13041 -0.00013 -0.00040 0.00000 -0.00040 2.13000 A57 2.11636 0.00019 0.00137 0.00000 0.00137 2.11774 A58 2.03812 -0.00056 -0.00230 0.00000 -0.00230 2.03582 A59 2.13029 0.00026 -0.00050 0.00000 -0.00050 2.12979 A60 2.11477 0.00031 0.00280 0.00000 0.00280 2.11757 A61 2.12417 -0.00023 -0.00234 0.00000 -0.00234 2.12183 A62 2.07610 0.00032 0.00410 0.00000 0.00410 2.08020 A63 2.08292 -0.00010 -0.00176 0.00000 -0.00176 2.08116 A64 2.11540 0.00092 0.00435 0.00000 0.00435 2.11975 A65 2.07972 -0.00051 -0.00259 0.00000 -0.00259 2.07713 A66 2.08806 -0.00041 -0.00175 0.00000 -0.00175 2.08631 A67 2.05980 -0.00021 -0.00030 0.00000 -0.00030 2.05950 A68 2.09806 -0.00009 -0.00051 0.00000 -0.00051 2.09754 A69 2.12533 0.00031 0.00081 0.00000 0.00081 2.12613 A70 2.13957 -0.00144 -0.00389 0.00000 -0.00389 2.13568 A71 2.10610 0.00165 0.00667 0.00000 0.00667 2.11277 A72 2.03732 -0.00018 -0.00268 0.00000 -0.00268 2.03464 A73 2.11741 -0.00266 -0.00266 0.00000 -0.00266 2.11475 A74 2.08658 0.00308 0.00544 0.00000 0.00544 2.09202 A75 2.07916 -0.00042 -0.00274 0.00000 -0.00274 2.07641 A76 2.07817 0.00215 0.00496 0.00000 0.00496 2.08313 A77 2.13600 -0.00438 -0.00802 0.00000 -0.00802 2.12797 A78 2.06901 0.00224 0.00306 0.00000 0.00306 2.07208 A79 2.10108 -0.00126 -0.00345 0.00000 -0.00345 2.09763 A80 2.06198 0.00054 0.00105 0.00000 0.00105 2.06303 A81 2.12012 0.00072 0.00240 0.00000 0.00240 2.12252 A82 2.11291 0.00002 0.00101 0.00000 0.00101 2.11392 A83 2.08230 -0.00020 -0.00158 0.00000 -0.00158 2.08072 A84 2.08798 0.00017 0.00057 0.00000 0.00057 2.08855 A85 2.07835 -0.00007 0.00008 0.00000 0.00008 2.07843 A86 2.10088 0.00008 0.00061 0.00000 0.00061 2.10149 A87 2.10395 -0.00001 -0.00069 0.00000 -0.00069 2.10326 A88 2.11669 -0.00042 0.00014 0.00000 0.00014 2.11684 A89 2.06962 -0.00006 -0.00154 0.00000 -0.00154 2.06808 A90 2.09685 0.00048 0.00141 0.00000 0.00141 2.09826 A91 1.89458 -0.00752 -0.02361 0.00000 -0.02361 1.87097 D1 0.00201 -0.00003 0.00175 0.00000 0.00175 0.00376 D2 -3.13068 -0.00008 0.00434 0.00000 0.00434 -3.12635 D3 3.12618 0.00001 0.00099 0.00000 0.00099 3.12717 D4 -0.00652 -0.00005 0.00358 0.00000 0.00358 -0.00294 D5 -0.02769 0.00010 0.00357 0.00000 0.00357 -0.02412 D6 3.10877 0.00003 0.00265 0.00000 0.00265 3.11142 D7 3.13136 0.00006 0.00432 0.00000 0.00432 3.13569 D8 -0.01536 -0.00001 0.00340 0.00000 0.00340 -0.01196 D9 0.03534 -0.00001 -0.00490 0.00000 -0.00490 0.03044 D10 -3.11672 0.00006 -0.01174 0.00000 -0.01174 -3.12846 D11 -3.11509 -0.00008 -0.00797 0.00000 -0.00797 -3.12306 D12 0.01604 -0.00002 -0.01481 0.00000 -0.01481 0.00123 D13 0.06754 -0.00019 -0.02908 0.00000 -0.02909 0.03846 D14 -3.09268 0.00074 -0.01187 0.00000 -0.01187 -3.10455 D15 -3.06519 -0.00014 -0.02612 0.00000 -0.02613 -3.09132 D16 0.05777 0.00078 -0.00891 0.00000 -0.00891 0.04886 D17 -0.04620 -0.00008 0.00251 0.00000 0.00251 -0.04368 D18 3.11107 0.00051 0.01827 0.00000 0.01827 3.12934 D19 3.10577 -0.00022 0.00863 0.00000 0.00864 3.11440 D20 -0.02015 0.00037 0.02439 0.00000 0.02439 0.00424 D21 0.02015 0.00014 0.00275 0.00000 0.00275 0.02290 D22 -3.11371 0.00031 -0.00298 0.00000 -0.00298 -3.11669 D23 -3.13792 -0.00051 -0.01398 0.00000 -0.01398 3.13128 D24 0.01140 -0.00034 -0.01971 0.00000 -0.01971 -0.00831 D25 -2.52867 0.00030 0.00266 0.00000 0.00266 -2.52600 D26 0.62917 0.00093 0.01907 0.00000 0.01907 0.64825 D27 0.01657 -0.00016 -0.00590 0.00000 -0.00590 0.01067 D28 -3.11962 -0.00012 -0.00508 0.00000 -0.00508 -3.12470 D29 -3.13294 -0.00032 -0.00001 0.00000 -0.00001 -3.13296 D30 0.01405 -0.00027 0.00081 0.00000 0.00081 0.01486 D31 -2.85483 -0.00033 0.03541 0.00000 0.03541 -2.81942 D32 0.27412 0.00016 0.05427 0.00000 0.05427 0.32839 D33 0.28144 -0.00037 0.03456 0.00000 0.03456 0.31600 D34 -2.87280 0.00012 0.05343 0.00000 0.05342 -2.81937 D35 -3.12958 -0.00029 -0.01208 0.00000 -0.01206 3.14155 D36 0.02932 -0.00132 -0.02809 0.00000 -0.02809 0.00123 D37 3.13163 0.00044 0.00967 0.00000 0.00968 3.14131 D38 0.03108 0.00019 -0.01866 0.00000 -0.01864 0.01244 D39 -0.02623 0.00115 0.02468 0.00000 0.02469 -0.00154 D40 -3.12678 0.00090 -0.00365 0.00000 -0.00363 -3.13041 D41 -3.08845 -0.00025 -0.00400 0.00000 -0.00400 -3.09245 D42 0.03095 0.00133 0.03340 0.00000 0.03340 0.06435 D43 3.12178 0.00019 0.00621 0.00000 0.00622 3.12800 D44 0.11235 0.00020 0.05191 0.00000 0.05192 0.16427 D45 -0.00850 -0.00025 -0.01061 0.00000 -0.01061 -0.01911 D46 -3.01794 -0.00024 0.03509 0.00000 0.03509 -2.98284 D47 -3.12468 -0.00026 -0.01170 0.00000 -0.01169 -3.13637 D48 0.00559 0.00013 0.00529 0.00000 0.00529 0.01089 D49 -0.02172 0.00098 0.02125 0.00000 0.02125 -0.00047 D50 3.12756 0.00060 0.01348 0.00000 0.01348 3.14104 D51 0.00644 -0.00039 -0.00686 0.00000 -0.00687 -0.00043 D52 -3.13245 -0.00040 -0.01015 0.00000 -0.01015 3.14059 D53 3.14123 -0.00005 0.00000 0.00000 0.00000 3.14123 D54 0.00235 -0.00006 -0.00328 0.00000 -0.00328 -0.00093 D55 3.13391 0.00042 0.00846 0.00000 0.00846 -3.14082 D56 -0.00339 0.00023 0.00366 0.00000 0.00366 0.00027 D57 0.00060 0.00001 0.00009 0.00000 0.00009 0.00069 D58 -3.13670 -0.00019 -0.00471 0.00000 -0.00471 -3.14141 D59 0.01086 -0.00039 -0.00973 0.00000 -0.00973 0.00113 D60 3.11049 0.00007 0.01960 0.00000 0.01962 3.13011 D61 -3.13386 -0.00037 -0.00594 0.00000 -0.00595 -3.13981 D62 -0.03423 0.00008 0.02339 0.00000 0.02340 -0.01083 D63 0.00059 -0.00005 -0.00005 0.00000 -0.00005 0.00054 D64 3.14033 0.00002 0.00167 0.00000 0.00167 -3.14118 D65 -3.13741 -0.00007 -0.00441 0.00000 -0.00441 3.14137 D66 0.00234 0.00000 -0.00269 0.00000 -0.00268 -0.00035 D67 0.00741 0.00024 0.01079 0.00000 0.01079 0.01820 D68 -3.13071 0.00007 0.00302 0.00000 0.00302 -3.12770 D69 3.01814 0.00011 -0.03641 0.00000 -0.03640 2.98174 D70 -0.11998 -0.00006 -0.04418 0.00000 -0.04417 -0.16415 D71 -0.00433 -0.00018 -0.00811 0.00000 -0.00811 -0.01244 D72 3.13726 -0.00013 -0.00764 0.00000 -0.00764 3.12962 D73 3.13427 -0.00004 -0.00138 0.00000 -0.00138 3.13290 D74 -0.00733 0.00002 -0.00091 0.00000 -0.00091 -0.00823 D75 -3.14150 0.00018 0.00843 0.00000 0.00844 -3.13306 D76 0.00205 0.00010 0.00632 0.00000 0.00632 0.00837 D77 0.00406 -0.00002 -0.00047 0.00000 -0.00048 0.00359 D78 -3.13557 -0.00009 -0.00259 0.00000 -0.00259 -3.13816 D79 -0.00066 0.00004 0.00194 0.00000 0.00194 0.00128 D80 3.14094 -0.00002 0.00140 0.00000 0.00140 -3.14084 D81 0.00553 0.00000 0.00137 0.00000 0.00137 0.00690 D82 -3.13827 -0.00002 0.00069 0.00000 0.00069 -3.13759 D83 -3.13607 0.00006 0.00194 0.00000 0.00194 -3.13413 D84 0.00331 0.00004 0.00126 0.00000 0.00126 0.00457 D85 -0.00645 0.00015 0.00634 0.00000 0.00634 -0.00011 D86 -3.13973 -0.00012 -0.00206 0.00000 -0.00206 3.14140 D87 3.13078 0.00035 0.01122 0.00000 0.01121 -3.14120 D88 -0.00251 0.00008 0.00282 0.00000 0.00282 0.00031 D89 0.00972 -0.00027 -0.00999 0.00000 -0.00999 -0.00027 D90 -3.13627 -0.00015 -0.00543 0.00000 -0.00543 3.14148 D91 -3.14016 0.00000 -0.00162 0.00000 -0.00162 3.14140 D92 -0.00297 0.00012 0.00294 0.00000 0.00294 -0.00003 D93 -0.00648 0.00021 0.00654 0.00000 0.00654 0.00006 D94 3.13694 0.00014 0.00484 0.00000 0.00484 -3.14141 D95 3.13950 0.00009 0.00199 0.00000 0.00199 3.14149 D96 -0.00026 0.00002 0.00028 0.00000 0.00028 0.00002 D97 0.00067 0.00001 0.00138 0.00000 0.00138 0.00205 D98 -3.14070 -0.00003 -0.00048 0.00000 -0.00048 -3.14118 D99 3.14033 0.00008 0.00347 0.00000 0.00347 -3.13939 D100 -0.00104 0.00004 0.00162 0.00000 0.00162 0.00057 D101 -0.00224 0.00001 -0.00090 0.00000 -0.00090 -0.00313 D102 3.14137 -0.00003 -0.00213 0.00000 -0.00213 3.13924 D103 3.13914 0.00005 0.00096 0.00000 0.00096 3.14009 D104 -0.00044 0.00001 -0.00028 0.00000 -0.00028 -0.00072 D105 -0.00094 -0.00001 -0.00054 0.00000 -0.00054 -0.00148 D106 -3.14029 0.00001 0.00015 0.00000 0.00015 -3.14013 D107 3.13863 0.00002 0.00070 0.00000 0.00070 3.13933 D108 -0.00072 0.00004 0.00139 0.00000 0.00139 0.00068 D109 0.00063 0.00064 0.00902 0.00000 0.00902 0.00965 D110 -3.13153 0.00050 0.00062 0.00000 0.00062 -3.13091 D111 -3.11960 -0.00091 -0.02691 0.00000 -0.02692 3.13667 D112 0.03143 -0.00104 -0.03532 0.00000 -0.03532 -0.00389 D113 -3.13292 -0.00033 -0.01125 0.00000 -0.01125 3.13902 D114 0.00586 -0.00031 -0.01002 0.00000 -0.01002 -0.00416 D115 -0.00072 -0.00017 -0.00288 0.00000 -0.00288 -0.00360 D116 3.13806 -0.00015 -0.00165 0.00000 -0.00165 3.13641 D117 3.13055 0.00036 0.01391 0.00000 0.01391 -3.13873 D118 -0.00552 0.00013 0.00782 0.00000 0.00782 0.00230 D119 -0.00182 0.00023 0.00569 0.00000 0.00569 0.00387 D120 -3.13788 0.00001 -0.00040 0.00000 -0.00040 -3.13828 D121 0.00227 0.00002 -0.00116 0.00000 -0.00116 0.00111 D122 -3.14059 0.00003 -0.00014 0.00000 -0.00014 -3.14073 D123 -3.13662 0.00002 -0.00234 0.00000 -0.00234 -3.13896 D124 0.00370 0.00002 -0.00131 0.00000 -0.00131 0.00239 D125 -0.00305 -0.00025 -0.00012 0.00000 -0.00012 -0.00317 D126 3.13575 -0.00024 0.00111 0.00000 0.00111 3.13685 D127 -0.00133 0.00006 0.00258 0.00000 0.00258 0.00125 D128 3.14058 0.00002 0.00125 0.00000 0.00125 -3.14135 D129 3.14157 0.00006 0.00152 0.00000 0.00152 -3.14009 D130 0.00030 0.00001 0.00019 0.00000 0.00019 0.00049 D131 -0.00120 0.00000 0.00016 0.00000 0.00016 -0.00104 D132 3.13672 0.00006 0.00322 0.00000 0.00322 3.13995 D133 3.14008 0.00005 0.00149 0.00000 0.00149 3.14157 D134 -0.00519 0.00011 0.00456 0.00000 0.00456 -0.00063 D135 0.00277 -0.00015 -0.00434 0.00000 -0.00434 -0.00156 D136 3.13875 0.00007 0.00185 0.00000 0.00185 3.14060 D137 -3.13514 -0.00021 -0.00741 0.00000 -0.00741 3.14063 D138 0.00084 0.00001 -0.00122 0.00000 -0.00122 -0.00039 Item Value Threshold Converged? Maximum Force 0.014953 0.000450 NO RMS Force 0.002107 0.000300 NO Maximum Displacement 0.327624 0.001800 NO RMS Displacement 0.085861 0.001200 NO Predicted change in Energy=-3.461421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409605 0.561919 0.015239 2 6 0 -1.338218 -0.837661 -0.026705 3 6 0 -0.085358 -1.458425 -0.110978 4 6 0 1.091358 -0.699146 -0.116897 5 6 0 1.007362 0.699281 -0.090663 6 6 0 -0.243120 1.333283 -0.031030 7 6 0 -2.588326 -1.606181 0.004765 8 7 0 2.314967 -1.392646 -0.188638 9 6 0 -0.361196 2.796702 -0.023558 10 7 0 -3.791845 -1.071222 0.028709 11 6 0 -4.670465 -2.137334 0.053386 12 6 0 -3.958933 -3.363043 0.043095 13 7 0 -2.629129 -2.990196 0.010928 14 7 0 0.665424 3.632727 -0.433624 15 6 0 0.207918 4.932137 -0.312641 16 6 0 -1.105042 4.799166 0.203848 17 7 0 -1.425244 3.463606 0.369614 18 6 0 -6.071978 -2.146902 0.084990 19 6 0 -6.715483 -3.378583 0.106081 20 6 0 -5.990011 -4.588119 0.096099 21 6 0 -4.598311 -4.603904 0.064391 22 6 0 0.785878 6.172619 -0.587082 23 6 0 0.006942 7.296398 -0.323783 24 6 0 -1.298856 7.184194 0.196351 25 6 0 -1.868202 5.945025 0.466091 26 6 0 3.364283 -0.964538 0.435474 27 6 0 4.649403 -1.622570 0.332444 28 6 0 4.822090 -2.779316 -0.480136 29 6 0 6.085837 -3.385293 -0.554766 30 6 0 7.154888 -2.860519 0.158880 31 6 0 6.999542 -1.722344 0.966451 32 6 0 5.755785 -1.117982 1.046178 33 8 0 3.810236 -3.312075 -1.178625 34 1 0 -2.375680 1.048123 0.066835 35 1 0 0.020458 -2.537536 -0.158150 36 1 0 1.922934 1.281606 -0.119069 37 1 0 -1.839486 -3.614978 0.005299 38 1 0 1.515513 3.344376 -0.890925 39 1 0 -6.623770 -1.212851 0.092873 40 1 0 -7.800319 -3.415725 0.130889 41 1 0 -6.529706 -5.530156 0.113409 42 1 0 -4.044212 -5.537608 0.056647 43 1 0 1.791743 6.263701 -0.985726 44 1 0 0.415816 8.282455 -0.522494 45 1 0 -1.868741 8.088258 0.388163 46 1 0 -2.872757 5.851749 0.865034 47 1 0 3.315162 -0.082048 1.086608 48 1 0 6.196485 -4.264803 -1.179832 49 1 0 8.126165 -3.341984 0.089454 50 1 0 7.842371 -1.322954 1.520305 51 1 0 5.614447 -0.236185 1.666730 52 1 0 3.003370 -2.755916 -0.999113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944090 0.0813163 0.0443373 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5101577798 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38259945 A.U. after 12 cycles Convg = 0.8851D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026076 0.000038284 0.000041119 2 6 -0.000004903 -0.000005942 -0.000051177 3 6 0.000088024 -0.000008547 0.000087012 4 6 0.000043180 0.000068166 -0.000015208 5 6 -0.000043160 -0.000010595 -0.000033804 6 6 0.000030177 -0.000029276 -0.000003069 7 6 -0.000065992 -0.000088292 -0.000048754 8 7 -0.000028496 -0.000034508 -0.000000390 9 6 0.000026463 0.000025788 -0.000019203 10 7 0.000076935 0.000064375 -0.000037052 11 6 -0.000062200 -0.000006823 0.000035875 12 6 -0.000027591 0.000029850 0.000011116 13 7 0.000019776 -0.000064224 0.000085211 14 7 -0.000047269 -0.000064952 0.000017536 15 6 0.000013406 -0.000006503 -0.000008020 16 6 0.000025512 0.000039354 -0.000027128 17 7 -0.000053143 -0.000011122 0.000039664 18 6 0.000030936 0.000003361 0.000006814 19 6 0.000001901 -0.000009082 0.000018457 20 6 -0.000028553 -0.000004586 -0.000011129 21 6 0.000019652 -0.000018749 -0.000024911 22 6 -0.000003930 -0.000017418 0.000006470 23 6 -0.000005157 -0.000003010 0.000001230 24 6 0.000019031 -0.000011874 -0.000007365 25 6 -0.000003858 0.000012060 0.000022378 26 6 -0.000025285 -0.000023401 0.000013264 27 6 -0.000000134 -0.000004351 -0.000000589 28 6 -0.000061859 0.000004544 -0.000005609 29 6 -0.000003186 -0.000010144 0.000006152 30 6 -0.000009995 -0.000001855 0.000002603 31 6 -0.000000087 0.000001018 -0.000001970 32 6 0.000000722 -0.000002584 0.000012878 33 8 0.000017387 -0.000015527 -0.000002407 34 1 0.000001800 -0.000002076 -0.000011701 35 1 -0.000049518 -0.000053325 -0.000015521 36 1 -0.000019779 -0.000028109 -0.000038227 37 1 0.000022616 0.000116665 -0.000043378 38 1 0.000050706 0.000063454 0.000024185 39 1 -0.000003384 0.000000005 -0.000002990 40 1 0.000000076 0.000003083 -0.000005458 41 1 0.000001654 0.000001475 -0.000004605 42 1 -0.000001235 0.000000557 -0.000003299 43 1 -0.000000181 -0.000000596 -0.000007510 44 1 0.000004862 0.000001941 0.000003425 45 1 0.000002700 -0.000004226 0.000000374 46 1 0.000002269 -0.000004033 0.000004494 47 1 0.000007154 0.000010639 0.000005429 48 1 -0.000003993 -0.000001681 0.000001988 49 1 -0.000003529 -0.000000524 0.000001356 50 1 -0.000002155 -0.000001093 0.000002277 51 1 -0.000003927 -0.000001245 -0.000004181 52 1 0.000081634 0.000065654 -0.000016654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116665 RMS 0.000031156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000180065 RMS 0.000024482 Search for a local minimum. Step number 41 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 41 ITU= 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 ITU= 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00109 0.00002 0.00122 0.00351 0.00868 Eigenvalues --- 0.01315 0.01640 0.01734 0.01757 0.01780 Eigenvalues --- 0.01798 0.01876 0.01906 0.01919 0.01934 Eigenvalues --- 0.01939 0.01956 0.01982 0.02001 0.02011 Eigenvalues --- 0.02017 0.02023 0.02025 0.02031 0.02037 Eigenvalues --- 0.02056 0.02060 0.02071 0.02074 0.02079 Eigenvalues --- 0.02085 0.02109 0.02111 0.02115 0.02125 Eigenvalues --- 0.02129 0.02153 0.02155 0.02158 0.02172 Eigenvalues --- 0.02183 0.02219 0.02225 0.02305 0.02592 Eigenvalues --- 0.02896 0.03061 0.03984 0.06188 0.12335 Eigenvalues --- 0.13386 0.15028 0.15602 0.15697 0.15905 Eigenvalues --- 0.15984 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16014 0.16017 Eigenvalues --- 0.16060 0.16140 0.19367 0.19502 0.21265 Eigenvalues --- 0.21724 0.21947 0.22007 0.22501 0.22574 Eigenvalues --- 0.22615 0.22707 0.23279 0.23485 0.23790 Eigenvalues --- 0.23996 0.24123 0.24368 0.24638 0.24774 Eigenvalues --- 0.24938 0.24988 0.25453 0.26255 0.26834 Eigenvalues --- 0.27949 0.28676 0.31643 0.33385 0.33392 Eigenvalues --- 0.33396 0.33409 0.33415 0.33439 0.33469 Eigenvalues --- 0.33533 0.33549 0.33594 0.33624 0.33649 Eigenvalues --- 0.33669 0.33860 0.34049 0.34299 0.35272 Eigenvalues --- 0.35776 0.36626 0.38214 0.38277 0.39818 Eigenvalues --- 0.40399 0.40648 0.40857 0.40924 0.41403 Eigenvalues --- 0.41534 0.41867 0.42027 0.42347 0.42867 Eigenvalues --- 0.43180 0.43739 0.44336 0.44618 0.44857 Eigenvalues --- 0.45077 0.45609 0.45781 0.45859 0.46242 Eigenvalues --- 0.46668 0.47308 0.47450 0.47477 0.48344 Eigenvalues --- 0.48783 0.49312 0.49860 0.49985 0.53028 Eigenvalues --- 0.56090 0.57612 0.58600 0.67880 0.75633 RFO step: Lambda=-1.17136406D-03 EMin=-1.09247433D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.31D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -1.20D-06. Quartic linear search produced a step of 0.67466. Iteration 1 RMS(Cart)= 0.06853706 RMS(Int)= 0.00120086 Iteration 2 RMS(Cart)= 0.00254480 RMS(Int)= 0.00003610 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00003609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 -0.00003 0.00005 -0.00001 0.00004 2.64949 R2 2.64415 0.00000 -0.00001 -0.00275 -0.00277 2.64138 R3 2.04611 0.00000 -0.00001 0.00126 0.00125 2.04736 R4 2.64704 0.00005 -0.00026 -0.00027 -0.00054 2.64650 R5 2.77371 0.00000 -0.00016 -0.00450 -0.00466 2.76905 R6 2.64643 0.00002 0.00004 0.00338 0.00343 2.64986 R7 2.05094 -0.00002 0.00012 0.00048 0.00060 2.05154 R8 2.64787 0.00002 -0.00007 0.00035 0.00028 2.64816 R9 2.66130 -0.00002 0.00005 0.00044 0.00049 2.66179 R10 2.65183 -0.00007 0.00023 0.00106 0.00128 2.65311 R11 2.05119 0.00000 0.00000 -0.00134 -0.00134 2.04985 R12 2.77448 -0.00005 0.00030 0.00127 0.00157 2.77606 R13 2.48929 -0.00004 -0.00002 -0.00170 -0.00172 2.48757 R14 2.61657 0.00003 -0.00013 0.00004 -0.00007 2.61650 R15 2.44488 0.00001 -0.00001 -0.00015 -0.00017 2.44471 R16 2.61919 -0.00003 0.00003 -0.00069 -0.00063 2.61856 R17 2.48666 0.00000 -0.00003 -0.00123 -0.00128 2.48538 R18 2.61109 0.00006 0.00017 0.00131 0.00146 2.61255 R19 2.67831 0.00001 0.00003 0.00210 0.00212 2.68043 R20 2.64921 -0.00002 0.00000 -0.00060 -0.00060 2.64862 R21 2.61058 0.00002 0.00009 -0.00191 -0.00180 2.60877 R22 2.63818 -0.00002 -0.00001 0.00004 0.00003 2.63821 R23 1.90283 -0.00001 0.00016 0.00319 0.00335 1.90618 R24 2.61330 -0.00001 0.00000 0.00017 0.00020 2.61350 R25 1.90377 0.00002 -0.00008 0.00181 0.00173 1.90551 R26 2.67802 0.00002 -0.00009 0.00109 0.00099 2.67901 R27 2.63761 0.00000 0.00003 -0.00070 -0.00067 2.63693 R28 2.61420 0.00003 0.00001 0.00457 0.00454 2.61874 R29 2.64843 -0.00002 0.00000 -0.00106 -0.00106 2.64738 R30 2.62637 0.00000 0.00003 0.00157 0.00160 2.62796 R31 2.05015 0.00000 0.00000 0.00033 0.00033 2.05048 R32 2.66538 -0.00002 -0.00002 -0.00066 -0.00069 2.66469 R33 2.05178 0.00000 0.00001 0.00018 0.00019 2.05197 R34 2.63078 0.00002 -0.00002 0.00068 0.00066 2.63145 R35 2.05190 0.00000 0.00001 0.00054 0.00055 2.05246 R36 2.05180 0.00000 0.00000 0.00058 0.00058 2.05238 R37 2.63137 -0.00001 0.00003 0.00045 0.00048 2.63185 R38 2.05188 0.00000 0.00000 0.00040 0.00040 2.05228 R39 2.66461 -0.00001 -0.00002 -0.00013 -0.00015 2.66445 R40 2.05187 0.00000 0.00002 0.00042 0.00043 2.05231 R41 2.62696 0.00002 0.00000 0.00159 0.00159 2.62855 R42 2.05181 0.00000 0.00000 0.00045 0.00045 2.05225 R43 2.05015 0.00000 0.00000 0.00042 0.00043 2.05057 R44 2.73531 0.00000 -0.00003 0.00062 0.00059 2.73590 R45 2.07455 0.00000 0.00001 0.00004 0.00004 2.07460 R46 2.69123 -0.00005 0.00003 -0.00036 -0.00032 2.69091 R47 2.66452 -0.00001 0.00001 0.00084 0.00085 2.66537 R48 2.65224 -0.00002 0.00004 0.00098 0.00103 2.65327 R49 2.53221 -0.00011 0.00006 -0.00196 -0.00191 2.53030 R50 2.62362 -0.00001 -0.00001 -0.00070 -0.00071 2.62292 R51 2.04971 0.00000 0.00001 0.00031 0.00032 2.05003 R52 2.65353 0.00001 0.00002 0.00038 0.00040 2.65393 R53 2.05278 0.00000 0.00000 0.00047 0.00047 2.05324 R54 2.61749 0.00000 -0.00003 -0.00004 -0.00007 2.61741 R55 2.04983 0.00000 0.00001 0.00051 0.00052 2.05036 R56 2.05505 0.00000 -0.00001 0.00064 0.00063 2.05568 R57 1.88269 -0.00004 0.00001 0.00308 0.00308 1.88578 A1 2.10236 -0.00002 -0.00011 -0.00412 -0.00425 2.09811 A2 2.08876 0.00002 0.00005 0.00205 0.00210 2.09086 A3 2.09192 0.00000 0.00006 0.00196 0.00202 2.09394 A4 2.08258 0.00002 0.00028 0.00046 0.00072 2.08330 A5 2.06994 -0.00001 0.00065 0.00332 0.00396 2.07390 A6 2.13061 -0.00002 -0.00093 -0.00389 -0.00484 2.12577 A7 2.10775 -0.00003 -0.00014 0.00394 0.00374 2.11149 A8 2.12993 -0.00003 -0.00067 -0.00138 -0.00213 2.12780 A9 2.04538 0.00006 0.00081 -0.00224 -0.00150 2.04388 A10 2.08364 -0.00002 0.00000 -0.00448 -0.00451 2.07913 A11 2.05250 -0.00002 0.00010 -0.00456 -0.00450 2.04800 A12 2.14659 0.00003 -0.00009 0.00948 0.00935 2.15594 A13 2.10032 0.00002 0.00011 -0.00088 -0.00079 2.09953 A14 2.07644 0.00004 -0.00020 0.01108 0.01086 2.08730 A15 2.10642 -0.00005 0.00010 -0.01022 -0.01014 2.09628 A16 2.08889 0.00003 -0.00014 0.00582 0.00565 2.09453 A17 2.07404 0.00006 -0.00037 0.00226 0.00186 2.07591 A18 2.12024 -0.00009 0.00051 -0.00814 -0.00765 2.11258 A19 2.17232 0.00001 0.00071 0.00123 0.00190 2.17423 A20 2.15143 -0.00004 -0.00086 -0.00614 -0.00704 2.14440 A21 1.95943 0.00003 0.00015 0.00490 0.00507 1.96450 A22 2.11433 0.00000 -0.00010 0.01030 0.01020 2.12454 A23 2.14141 -0.00009 0.00047 -0.00764 -0.00718 2.13423 A24 2.17939 0.00004 -0.00032 0.00514 0.00481 2.18420 A25 1.96237 0.00005 -0.00015 0.00246 0.00230 1.96467 A26 1.84206 -0.00001 -0.00016 -0.00504 -0.00520 1.83686 A27 1.92614 0.00000 0.00008 0.00278 0.00283 1.92897 A28 2.26709 0.00000 -0.00004 -0.00104 -0.00109 2.26600 A29 2.08996 0.00000 -0.00003 -0.00174 -0.00177 2.08819 A30 1.82350 0.00000 -0.00008 -0.00130 -0.00136 1.82214 A31 2.13962 -0.00001 0.00001 0.00137 0.00138 2.14099 A32 2.32007 0.00001 0.00007 -0.00008 -0.00002 2.32005 A33 1.87365 -0.00001 0.00001 -0.00134 -0.00138 1.87227 A34 2.21064 -0.00004 -0.00047 -0.00064 -0.00123 2.20940 A35 2.19882 0.00005 0.00045 0.00169 0.00201 2.20083 A36 1.87113 0.00000 0.00006 0.00040 0.00029 1.87142 A37 2.19773 -0.00001 0.00022 -0.00380 -0.00386 2.19387 A38 2.19915 0.00002 -0.00010 0.00962 0.00928 2.20844 A39 1.82371 -0.00001 0.00004 -0.00135 -0.00128 1.82243 A40 2.31979 0.00000 0.00010 0.00081 0.00089 2.32068 A41 2.13968 0.00001 -0.00014 0.00055 0.00039 2.14007 A42 1.92699 0.00001 -0.00009 0.00106 0.00094 1.92793 A43 2.08976 -0.00001 0.00013 0.00013 0.00027 2.09003 A44 2.26644 -0.00001 -0.00004 -0.00119 -0.00121 2.26523 A45 1.84037 -0.00005 0.00015 -0.00294 -0.00286 1.83752 A46 2.05927 0.00001 0.00002 0.00047 0.00049 2.05976 A47 2.09759 0.00000 0.00001 -0.00039 -0.00038 2.09721 A48 2.12633 -0.00001 -0.00003 -0.00008 -0.00011 2.12622 A49 2.11966 0.00000 0.00000 0.00082 0.00081 2.12047 A50 2.08666 0.00000 -0.00004 -0.00068 -0.00073 2.08593 A51 2.07687 0.00001 0.00004 -0.00013 -0.00009 2.07677 A52 2.12242 0.00000 -0.00001 -0.00063 -0.00064 2.12178 A53 2.08085 0.00000 0.00005 0.00150 0.00154 2.08240 A54 2.07991 0.00000 -0.00004 -0.00087 -0.00091 2.07900 A55 2.03544 0.00001 0.00002 -0.00030 -0.00027 2.03517 A56 2.13000 0.00000 0.00001 0.00228 0.00229 2.13230 A57 2.11774 0.00000 -0.00003 -0.00199 -0.00202 2.11572 A58 2.03582 0.00000 0.00005 -0.00065 -0.00060 2.03522 A59 2.12979 0.00001 0.00001 0.00134 0.00135 2.13114 A60 2.11757 -0.00001 -0.00006 -0.00069 -0.00075 2.11682 A61 2.12183 0.00000 0.00005 0.00045 0.00049 2.12232 A62 2.08020 0.00000 -0.00009 -0.00122 -0.00132 2.07888 A63 2.08116 0.00000 0.00004 0.00076 0.00079 2.08195 A64 2.11975 0.00001 -0.00009 -0.00011 -0.00021 2.11954 A65 2.07713 0.00000 0.00006 0.00043 0.00048 2.07761 A66 2.08631 0.00000 0.00004 -0.00032 -0.00028 2.08603 A67 2.05950 0.00000 0.00001 -0.00042 -0.00042 2.05909 A68 2.09754 0.00000 0.00001 0.00001 0.00003 2.09757 A69 2.12613 0.00001 -0.00002 0.00039 0.00038 2.12651 A70 2.13568 0.00000 0.00009 0.00002 0.00010 2.13578 A71 2.11277 0.00001 -0.00014 0.00120 0.00106 2.11383 A72 2.03464 -0.00001 0.00006 -0.00118 -0.00112 2.03353 A73 2.11475 -0.00004 0.00006 -0.00221 -0.00215 2.11260 A74 2.09202 0.00005 -0.00012 0.00331 0.00319 2.09521 A75 2.07641 0.00000 0.00006 -0.00110 -0.00104 2.07537 A76 2.08313 0.00004 -0.00011 0.00058 0.00047 2.08360 A77 2.12797 -0.00008 0.00017 -0.00307 -0.00290 2.12507 A78 2.07208 0.00004 -0.00007 0.00247 0.00239 2.07447 A79 2.09763 -0.00002 0.00008 0.00012 0.00020 2.09783 A80 2.06303 0.00001 -0.00002 -0.00132 -0.00134 2.06168 A81 2.12252 0.00002 -0.00005 0.00120 0.00114 2.12366 A82 2.11392 0.00000 -0.00002 -0.00028 -0.00030 2.11362 A83 2.08072 0.00000 0.00003 0.00072 0.00075 2.08146 A84 2.08855 0.00000 -0.00001 -0.00044 -0.00046 2.08809 A85 2.07843 0.00000 0.00000 -0.00002 -0.00002 2.07841 A86 2.10149 0.00000 -0.00001 -0.00083 -0.00085 2.10065 A87 2.10326 0.00000 0.00001 0.00085 0.00087 2.10413 A88 2.11684 -0.00001 0.00000 0.00068 0.00068 2.11751 A89 2.06808 0.00000 0.00003 -0.00114 -0.00110 2.06698 A90 2.09826 0.00001 -0.00003 0.00045 0.00042 2.09869 A91 1.87097 -0.00018 0.00051 -0.00691 -0.00640 1.86458 D1 0.00376 0.00000 -0.00004 -0.00243 -0.00249 0.00127 D2 -3.12635 0.00000 -0.00009 0.00807 0.00799 -3.11835 D3 3.12717 -0.00001 -0.00002 -0.00947 -0.00951 3.11766 D4 -0.00294 0.00000 -0.00008 0.00103 0.00098 -0.00196 D5 -0.02412 0.00000 -0.00008 0.01427 0.01422 -0.00990 D6 3.11142 -0.00001 -0.00006 0.00142 0.00134 3.11276 D7 3.13569 0.00000 -0.00009 0.02132 0.02125 -3.12625 D8 -0.01196 0.00000 -0.00007 0.00847 0.00837 -0.00359 D9 0.03044 0.00001 0.00011 -0.01325 -0.01314 0.01730 D10 -3.12846 0.00003 0.00026 0.00904 0.00931 -3.11915 D11 -3.12306 0.00001 0.00017 -0.02407 -0.02389 3.13624 D12 0.00123 0.00003 0.00033 -0.00178 -0.00143 -0.00021 D13 0.03846 0.00003 0.00063 0.05186 0.05248 0.09094 D14 -3.10455 0.00006 0.00026 0.04079 0.04106 -3.06349 D15 -3.09132 0.00003 0.00057 0.06263 0.06319 -3.02812 D16 0.04886 0.00006 0.00020 0.05156 0.05177 0.10063 D17 -0.04368 -0.00001 -0.00006 0.01690 0.01685 -0.02684 D18 3.12934 0.00001 -0.00040 0.00163 0.00132 3.13066 D19 3.11440 -0.00003 -0.00019 -0.00435 -0.00456 3.10985 D20 0.00424 -0.00001 -0.00053 -0.01962 -0.02009 -0.01584 D21 0.02290 0.00001 -0.00006 -0.00486 -0.00494 0.01796 D22 -3.11669 0.00002 0.00007 0.00631 0.00641 -3.11028 D23 3.13128 -0.00002 0.00031 0.01099 0.01133 -3.14057 D24 -0.00831 0.00000 0.00043 0.02216 0.02268 0.01437 D25 -2.52600 0.00000 -0.00006 -0.05623 -0.05626 -2.58226 D26 0.64825 0.00002 -0.00042 -0.07181 -0.07225 0.57600 D27 0.01067 0.00000 0.00013 -0.01063 -0.01051 0.00017 D28 -3.12470 0.00000 0.00011 0.00254 0.00261 -3.12209 D29 -3.13296 -0.00002 0.00000 -0.02197 -0.02189 3.12834 D30 0.01486 -0.00001 -0.00002 -0.00880 -0.00877 0.00609 D31 -2.81942 -0.00002 -0.00077 -0.01003 -0.01081 -2.83024 D32 0.32839 -0.00002 -0.00118 -0.00043 -0.00166 0.32673 D33 0.31600 -0.00003 -0.00075 -0.02307 -0.02378 0.29222 D34 -2.81937 -0.00003 -0.00116 -0.01348 -0.01463 -2.83400 D35 3.14155 -0.00001 0.00028 -0.00563 -0.00541 3.13614 D36 0.00123 -0.00004 0.00061 0.00438 0.00499 0.00622 D37 3.14131 0.00001 -0.00021 0.01078 0.01057 -3.13131 D38 0.01244 0.00003 0.00042 0.03548 0.03587 0.04831 D39 -0.00154 0.00004 -0.00054 0.00092 0.00038 -0.00116 D40 -3.13041 0.00006 0.00009 0.02562 0.02568 -3.10472 D41 -3.09245 0.00000 0.00009 -0.00305 -0.00296 -3.09541 D42 0.06435 0.00000 -0.00073 -0.00646 -0.00719 0.05716 D43 3.12800 -0.00001 -0.00013 -0.01326 -0.01348 3.11452 D44 0.16427 -0.00003 -0.00112 -0.05049 -0.05151 0.11275 D45 -0.01911 -0.00001 0.00023 -0.02176 -0.02157 -0.04069 D46 -2.98284 -0.00003 -0.00076 -0.05899 -0.05961 -3.04245 D47 -3.13637 0.00000 0.00026 0.01118 0.01143 -3.12493 D48 0.01089 0.00000 -0.00012 0.01995 0.01985 0.03073 D49 -0.00047 0.00002 -0.00046 -0.00804 -0.00851 -0.00898 D50 3.14104 0.00002 -0.00029 0.00038 0.00010 3.14114 D51 -0.00043 0.00000 0.00015 0.00854 0.00871 0.00828 D52 3.14059 0.00000 0.00022 0.00702 0.00725 -3.13534 D53 3.14123 0.00000 0.00000 0.00110 0.00110 -3.14085 D54 -0.00093 0.00000 0.00007 -0.00042 -0.00035 -0.00128 D55 -3.14082 0.00000 -0.00019 -0.00703 -0.00722 3.13515 D56 0.00027 0.00000 -0.00008 -0.00501 -0.00508 -0.00481 D57 0.00069 0.00000 0.00000 0.00207 0.00206 0.00275 D58 -3.14141 0.00000 0.00010 0.00409 0.00419 -3.13722 D59 0.00113 -0.00002 0.00021 -0.00565 -0.00543 -0.00430 D60 3.13011 -0.00004 -0.00041 -0.03015 -0.03060 3.09950 D61 -3.13981 -0.00002 0.00013 -0.00390 -0.00375 3.13963 D62 -0.01083 -0.00004 -0.00050 -0.02840 -0.02893 -0.03976 D63 0.00054 0.00000 0.00000 0.00057 0.00058 0.00111 D64 -3.14118 0.00000 -0.00004 0.00201 0.00197 -3.13921 D65 3.14137 0.00000 0.00010 -0.00144 -0.00135 3.14002 D66 -0.00035 0.00000 0.00006 -0.00001 0.00005 -0.00030 D67 0.01820 0.00001 -0.00023 0.01333 0.01308 0.03127 D68 -3.12770 0.00000 -0.00007 0.01494 0.01484 -3.11286 D69 2.98174 0.00003 0.00080 0.04885 0.04979 3.03153 D70 -0.16415 0.00003 0.00097 0.05046 0.05156 -0.11260 D71 -0.01244 -0.00001 0.00018 -0.00187 -0.00167 -0.01411 D72 3.12962 0.00000 0.00017 -0.00149 -0.00131 3.12830 D73 3.13290 -0.00001 0.00003 -0.00328 -0.00321 3.12969 D74 -0.00823 0.00000 0.00002 -0.00289 -0.00285 -0.01108 D75 -3.13306 0.00000 -0.00018 -0.00506 -0.00524 -3.13830 D76 0.00837 0.00000 -0.00014 0.00041 0.00028 0.00866 D77 0.00359 0.00000 0.00001 -0.00321 -0.00321 0.00038 D78 -3.13816 0.00000 0.00006 0.00226 0.00231 -3.13585 D79 0.00128 0.00001 -0.00004 -0.01086 -0.01091 -0.00964 D80 -3.14084 0.00000 -0.00003 -0.01130 -0.01132 3.13103 D81 0.00690 0.00000 -0.00003 0.00351 0.00347 0.01038 D82 -3.13759 0.00000 -0.00002 0.00119 0.00118 -3.13640 D83 -3.13413 0.00001 -0.00004 0.00398 0.00391 -3.13022 D84 0.00457 0.00001 -0.00003 0.00166 0.00162 0.00619 D85 -0.00011 0.00000 -0.00014 -0.00395 -0.00409 -0.00420 D86 3.14140 0.00000 0.00005 0.00092 0.00096 -3.14083 D87 -3.14120 0.00000 -0.00025 -0.00601 -0.00626 3.13573 D88 0.00031 0.00000 -0.00006 -0.00114 -0.00120 -0.00089 D89 -0.00027 0.00000 0.00022 0.00426 0.00448 0.00421 D90 3.14148 0.00000 0.00012 0.00156 0.00168 -3.14003 D91 3.14140 0.00000 0.00004 -0.00058 -0.00055 3.14086 D92 -0.00003 0.00000 -0.00006 -0.00328 -0.00335 -0.00337 D93 0.00006 0.00000 -0.00014 -0.00243 -0.00257 -0.00251 D94 -3.14141 0.00000 -0.00010 -0.00385 -0.00396 3.13782 D95 3.14149 0.00000 -0.00004 0.00027 0.00022 -3.14147 D96 0.00002 0.00000 -0.00001 -0.00115 -0.00116 -0.00114 D97 0.00205 0.00000 -0.00003 0.00868 0.00866 0.01071 D98 -3.14118 0.00000 0.00001 0.00082 0.00084 -3.14033 D99 -3.13939 0.00000 -0.00008 0.00326 0.00318 -3.13620 D100 0.00057 0.00000 -0.00004 -0.00460 -0.00463 -0.00406 D101 -0.00313 0.00000 0.00002 -0.00832 -0.00830 -0.01143 D102 3.13924 0.00000 0.00005 -0.00509 -0.00505 3.13419 D103 3.14009 0.00000 -0.00002 -0.00045 -0.00046 3.13963 D104 -0.00072 0.00000 0.00001 0.00277 0.00278 0.00206 D105 -0.00148 0.00000 0.00001 0.00188 0.00189 0.00040 D106 -3.14013 0.00000 0.00000 0.00424 0.00422 -3.13591 D107 3.13933 0.00000 -0.00002 -0.00136 -0.00137 3.13796 D108 0.00068 0.00000 -0.00003 0.00100 0.00096 0.00164 D109 0.00965 0.00000 -0.00020 0.00578 0.00559 0.01524 D110 -3.13091 -0.00001 -0.00001 -0.00017 -0.00018 -3.13109 D111 3.13667 -0.00001 0.00059 0.00907 0.00965 -3.13686 D112 -0.00389 -0.00001 0.00077 0.00311 0.00388 0.00000 D113 3.13902 -0.00001 0.00024 -0.00953 -0.00928 3.12973 D114 -0.00416 -0.00001 0.00022 -0.01830 -0.01807 -0.02222 D115 -0.00360 -0.00001 0.00006 -0.00363 -0.00357 -0.00717 D116 3.13641 0.00000 0.00004 -0.01240 -0.01235 3.12406 D117 -3.13873 0.00000 -0.00030 0.00950 0.00921 -3.12953 D118 0.00230 0.00000 -0.00017 0.00632 0.00616 0.00845 D119 0.00387 0.00000 -0.00012 0.00368 0.00356 0.00743 D120 -3.13828 0.00000 0.00001 0.00050 0.00051 -3.13778 D121 0.00111 0.00000 0.00003 0.00099 0.00101 0.00212 D122 -3.14073 0.00000 0.00000 -0.00264 -0.00264 3.13982 D123 -3.13896 0.00000 0.00005 0.00948 0.00955 -3.12941 D124 0.00239 0.00000 0.00003 0.00586 0.00590 0.00829 D125 -0.00317 -0.00002 0.00000 -0.01340 -0.01340 -0.01657 D126 3.13685 -0.00002 -0.00002 -0.02212 -0.02214 3.11471 D127 0.00125 0.00000 -0.00006 0.00174 0.00169 0.00294 D128 -3.14135 0.00000 -0.00003 -0.00273 -0.00276 3.13907 D129 -3.14009 0.00000 -0.00003 0.00549 0.00547 -3.13462 D130 0.00049 0.00000 0.00000 0.00102 0.00102 0.00151 D131 -0.00104 0.00000 0.00000 -0.00175 -0.00175 -0.00279 D132 3.13995 0.00000 -0.00007 -0.00128 -0.00135 3.13860 D133 3.14157 0.00000 -0.00003 0.00274 0.00271 -3.13891 D134 -0.00063 0.00000 -0.00010 0.00321 0.00312 0.00249 D135 -0.00156 0.00000 0.00009 -0.00101 -0.00092 -0.00248 D136 3.14060 0.00000 -0.00004 0.00222 0.00219 -3.14040 D137 3.14063 0.00000 0.00016 -0.00148 -0.00132 3.13931 D138 -0.00039 0.00000 0.00003 0.00175 0.00178 0.00140 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.318767 0.001800 NO RMS Displacement 0.069220 0.001200 NO Predicted change in Energy=-5.246124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417493 0.595055 0.050876 2 6 0 -1.359541 -0.805304 0.013724 3 6 0 -0.113208 -1.439210 -0.064595 4 6 0 1.075056 -0.694976 -0.085474 5 6 0 1.003995 0.704325 -0.059541 6 6 0 -0.241316 1.349071 0.008485 7 6 0 -2.612475 -1.564937 0.030063 8 7 0 2.286016 -1.411358 -0.151872 9 6 0 -0.336183 2.815026 0.012020 10 7 0 -3.812863 -1.027062 -0.020694 11 6 0 -4.691070 -2.094312 0.011536 12 6 0 -3.981144 -3.320764 0.072743 13 7 0 -2.652052 -2.947797 0.086930 14 7 0 0.715190 3.625650 -0.384983 15 6 0 0.279953 4.935172 -0.293177 16 6 0 -1.041243 4.833519 0.210711 17 7 0 -1.388378 3.504699 0.395429 18 6 0 -6.092327 -2.105080 -0.016901 19 6 0 -6.736968 -3.336749 0.019994 20 6 0 -6.013240 -4.545504 0.079099 21 6 0 -4.621129 -4.561008 0.108195 22 6 0 0.881522 6.159977 -0.584937 23 6 0 0.116406 7.300976 -0.356090 24 6 0 -1.194447 7.220846 0.156996 25 6 0 -1.787202 5.995932 0.445124 26 6 0 3.367470 -0.972665 0.406367 27 6 0 4.632277 -1.669046 0.299715 28 6 0 4.745988 -2.874339 -0.449967 29 6 0 5.992838 -3.513282 -0.542037 30 6 0 7.102147 -2.974400 0.094790 31 6 0 7.004939 -1.789786 0.842837 32 6 0 5.778707 -1.152971 0.939041 33 8 0 3.690735 -3.425128 -1.063103 34 1 0 -2.378785 1.093303 0.088979 35 1 0 -0.021123 -2.519687 -0.116362 36 1 0 1.917175 1.288009 -0.104932 37 1 0 -1.861126 -3.569392 0.161430 38 1 0 1.582496 3.308333 -0.789785 39 1 0 -6.643769 -1.171974 -0.067812 40 1 0 -7.821988 -3.373514 -0.001593 41 1 0 -6.552940 -5.487678 0.105050 42 1 0 -4.069434 -5.495239 0.157225 43 1 0 1.892542 6.227926 -0.975656 44 1 0 0.544371 8.275857 -0.570386 45 1 0 -1.751349 8.137747 0.325983 46 1 0 -2.797376 5.926478 0.835259 47 1 0 3.365362 -0.048377 0.998749 48 1 0 6.055927 -4.431110 -1.116897 49 1 0 8.059133 -3.482750 0.015394 50 1 0 7.879351 -1.380638 1.338045 51 1 0 5.682172 -0.233726 1.512642 52 1 0 2.904229 -2.844871 -0.861773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939379 0.0818821 0.0442953 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2825.1145032946 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38224918 A.U. after 12 cycles Convg = 0.6814D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000454636 0.000190268 0.000734611 2 6 0.001052829 -0.000331991 -0.000571859 3 6 0.001482597 -0.000937298 -0.000155971 4 6 -0.000197146 0.002201347 0.000242137 5 6 -0.001577711 -0.000467176 0.000146101 6 6 0.001111602 -0.000654891 -0.001679527 7 6 0.001394686 -0.000240273 0.000248717 8 7 -0.000954155 -0.000460088 0.000524679 9 6 0.001813209 0.002409340 0.001078092 10 7 -0.000580226 0.001068073 0.001650767 11 6 -0.001190088 -0.001121421 0.000517737 12 6 -0.000615139 0.000898035 -0.000377561 13 7 0.000927599 -0.000292558 0.000676061 14 7 -0.000306462 -0.001526270 0.000226325 15 6 0.000260387 0.000902810 0.000704308 16 6 -0.000256159 0.000608730 0.001085355 17 7 -0.000314999 -0.002573533 -0.001532880 18 6 -0.000335596 -0.000060844 0.000393992 19 6 -0.000112315 -0.000403897 -0.000491766 20 6 0.000276246 0.000337506 0.000033102 21 6 -0.000356794 0.000169805 -0.000039359 22 6 -0.000157122 -0.000271054 -0.000296183 23 6 0.000392021 0.000780261 -0.000159462 24 6 -0.000367751 -0.000222038 0.000286421 25 6 0.000173221 -0.000068267 -0.000591377 26 6 0.000499932 0.000591042 -0.000908961 27 6 0.000058639 -0.000254167 -0.000290594 28 6 0.000267621 0.000890241 0.000777688 29 6 -0.000432261 -0.000304149 0.000112679 30 6 0.000135189 0.000153179 0.000073758 31 6 -0.000009022 0.000073261 -0.000061298 32 6 -0.000265729 -0.000135231 -0.000655467 33 8 -0.000172280 0.000277895 0.000075148 34 1 0.000434926 0.000432723 0.000219533 35 1 0.000076201 0.000055101 -0.000336712 36 1 0.000902668 0.000531784 0.001029476 37 1 -0.001338826 -0.000105919 -0.001072257 38 1 -0.001134408 -0.000574158 -0.001414967 39 1 -0.000011312 0.000116858 0.000126718 40 1 0.000055266 0.000065077 -0.000013885 41 1 -0.000009905 -0.000040674 -0.000260661 42 1 0.000143196 -0.000105869 -0.000350822 43 1 -0.000152068 0.000090648 0.000113352 44 1 -0.000202943 -0.000031984 0.000080198 45 1 0.000095101 -0.000093888 0.000134830 46 1 0.000174965 -0.000026808 -0.000047565 47 1 0.000029586 0.000240461 0.000170606 48 1 0.000121675 0.000028963 -0.000099450 49 1 -0.000150739 -0.000108999 -0.000103260 50 1 -0.000238381 -0.000020151 0.000002217 51 1 0.000103373 -0.000062130 0.000155933 52 1 -0.000088564 -0.001617684 -0.000108697 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573533 RMS 0.000693374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002712785 RMS 0.000589852 Search for a local minimum. Step number 42 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 41 42 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 ITU= 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 ITU= 1 0 Eigenvalues --- -0.04455 0.00001 0.00190 0.00312 0.00779 Eigenvalues --- 0.01345 0.01595 0.01740 0.01752 0.01798 Eigenvalues --- 0.01808 0.01874 0.01912 0.01915 0.01939 Eigenvalues --- 0.01942 0.01974 0.01987 0.02004 0.02019 Eigenvalues --- 0.02022 0.02026 0.02027 0.02035 0.02051 Eigenvalues --- 0.02058 0.02070 0.02072 0.02076 0.02083 Eigenvalues --- 0.02091 0.02105 0.02113 0.02118 0.02125 Eigenvalues --- 0.02136 0.02139 0.02156 0.02162 0.02168 Eigenvalues --- 0.02200 0.02221 0.02226 0.02312 0.02611 Eigenvalues --- 0.02790 0.03416 0.03766 0.04281 0.10607 Eigenvalues --- 0.13346 0.15005 0.15484 0.15787 0.15935 Eigenvalues --- 0.15956 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16012 0.16017 Eigenvalues --- 0.16027 0.16147 0.17681 0.19493 0.21628 Eigenvalues --- 0.21846 0.21999 0.22376 0.22547 0.22581 Eigenvalues --- 0.22656 0.22741 0.23329 0.23521 0.23735 Eigenvalues --- 0.24003 0.24144 0.24324 0.24648 0.24775 Eigenvalues --- 0.24945 0.24972 0.25536 0.26672 0.27790 Eigenvalues --- 0.28504 0.28624 0.31769 0.33357 0.33387 Eigenvalues --- 0.33393 0.33407 0.33415 0.33438 0.33465 Eigenvalues --- 0.33538 0.33559 0.33593 0.33611 0.33642 Eigenvalues --- 0.33668 0.33886 0.33933 0.34215 0.35232 Eigenvalues --- 0.36089 0.36754 0.38054 0.38366 0.39381 Eigenvalues --- 0.40422 0.40646 0.40817 0.40949 0.41409 Eigenvalues --- 0.41520 0.42010 0.42047 0.42641 0.42868 Eigenvalues --- 0.42882 0.43765 0.44293 0.44648 0.44895 Eigenvalues --- 0.45071 0.45551 0.45844 0.46171 0.46328 Eigenvalues --- 0.46725 0.47413 0.47458 0.47492 0.48323 Eigenvalues --- 0.48800 0.49251 0.49860 0.50136 0.53003 Eigenvalues --- 0.56389 0.57594 0.58283 0.64721 0.75353 Eigenvalue 2 is 1.27D-05 Eigenvector: D15 D16 D13 D14 D62 1 0.41586 0.41546 0.40584 0.40545 -0.17239 D38 D40 D60 D32 D34 1 0.17216 0.17182 -0.17173 0.15493 0.15379 Use linear search instead of GDIIS. RFO step: Lambda=-4.45537308D-02 EMin=-4.45535252D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.02D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -2.17D-07. Quartic linear search produced a step of -0.96111. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14431070 RMS(Int)= 0.00287529 Iteration 2 RMS(Cart)= 0.00779790 RMS(Int)= 0.00016516 Iteration 3 RMS(Cart)= 0.00002772 RMS(Int)= 0.00016482 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64949 0.00012 -0.00004 -0.01222 -0.01226 2.63723 R2 2.64138 0.00096 0.00266 0.00697 0.00965 2.65103 R3 2.04736 -0.00047 -0.00120 0.00038 -0.00082 2.04654 R4 2.64650 0.00005 0.00051 0.01370 0.01421 2.66071 R5 2.76905 0.00204 0.00448 -0.00467 -0.00020 2.76885 R6 2.64986 -0.00121 -0.00330 0.00013 -0.00319 2.64667 R7 2.05154 -0.00033 -0.00058 -0.00743 -0.00801 2.04354 R8 2.64816 -0.00025 -0.00027 0.00814 0.00786 2.65602 R9 2.66179 -0.00107 -0.00047 0.00892 0.00845 2.67024 R10 2.65311 -0.00015 -0.00123 -0.00018 -0.00141 2.65171 R11 2.04985 0.00023 0.00129 -0.00668 -0.00539 2.04446 R12 2.77606 0.00033 -0.00151 -0.00019 -0.00170 2.77435 R13 2.48757 0.00094 0.00165 0.00050 0.00216 2.48972 R14 2.61650 0.00010 0.00006 0.00341 0.00346 2.61996 R15 2.44471 0.00005 0.00016 0.00095 0.00111 2.44582 R16 2.61856 0.00033 0.00061 0.00024 0.00084 2.61939 R17 2.48538 0.00046 0.00123 0.01105 0.01231 2.49769 R18 2.61255 -0.00007 -0.00140 0.00131 -0.00008 2.61247 R19 2.68043 -0.00083 -0.00203 0.00019 -0.00184 2.67860 R20 2.64862 0.00014 0.00057 0.00396 0.00453 2.65314 R21 2.60877 0.00133 0.00173 0.00325 0.00497 2.61375 R22 2.63821 -0.00028 -0.00003 -0.00089 -0.00092 2.63729 R23 1.90618 -0.00172 -0.00322 0.00054 -0.00268 1.90350 R24 2.61350 -0.00025 -0.00019 0.00522 0.00499 2.61850 R25 1.90551 -0.00121 -0.00167 -0.00275 -0.00442 1.90109 R26 2.67901 -0.00048 -0.00095 -0.00364 -0.00460 2.67441 R27 2.63693 0.00017 0.00065 -0.00174 -0.00110 2.63584 R28 2.61874 -0.00142 -0.00437 -0.01219 -0.01652 2.60223 R29 2.64738 0.00020 0.00102 0.00634 0.00735 2.65473 R30 2.62796 -0.00069 -0.00153 -0.00453 -0.00607 2.62189 R31 2.05048 -0.00011 -0.00032 0.00034 0.00002 2.05050 R32 2.66469 -0.00001 0.00066 0.00566 0.00632 2.67101 R33 2.05197 -0.00006 -0.00018 -0.00137 -0.00155 2.05042 R34 2.63145 0.00000 -0.00064 -0.00120 -0.00184 2.62961 R35 2.05246 -0.00022 -0.00053 -0.00124 -0.00178 2.05068 R36 2.05238 -0.00024 -0.00056 -0.00109 -0.00165 2.05074 R37 2.63185 -0.00003 -0.00046 -0.00262 -0.00308 2.62877 R38 2.05228 -0.00018 -0.00039 -0.00038 -0.00077 2.05151 R39 2.66445 -0.00023 0.00014 0.00742 0.00757 2.67203 R40 2.05231 -0.00015 -0.00042 -0.00136 -0.00177 2.05053 R41 2.62855 -0.00054 -0.00153 -0.00451 -0.00603 2.62251 R42 2.05225 -0.00018 -0.00043 -0.00164 -0.00207 2.05018 R43 2.05057 -0.00017 -0.00041 0.00035 -0.00006 2.05052 R44 2.73590 -0.00055 -0.00057 0.00439 0.00382 2.73972 R45 2.07460 -0.00001 -0.00004 -0.00331 -0.00335 2.07124 R46 2.69091 0.00096 0.00031 -0.00154 -0.00124 2.68967 R47 2.66537 -0.00027 -0.00082 -0.00114 -0.00196 2.66341 R48 2.65327 -0.00022 -0.00099 -0.00607 -0.00706 2.64621 R49 2.53030 0.00080 0.00183 0.00621 0.00805 2.53835 R50 2.62292 0.00008 0.00068 0.00997 0.01065 2.63357 R51 2.05003 -0.00010 -0.00031 -0.00467 -0.00498 2.04505 R52 2.65393 0.00000 -0.00038 -0.01094 -0.01132 2.64261 R53 2.05324 -0.00017 -0.00045 0.00069 0.00024 2.05349 R54 2.61741 -0.00031 0.00007 0.00717 0.00724 2.62466 R55 2.05036 -0.00020 -0.00050 -0.00138 -0.00188 2.04847 R56 2.05568 -0.00017 -0.00060 0.00026 -0.00034 2.05534 R57 1.88578 -0.00020 -0.00296 -0.01298 -0.01594 1.86983 A1 2.09811 0.00103 0.00409 0.00772 0.01184 2.10995 A2 2.09086 -0.00049 -0.00202 0.00359 0.00156 2.09243 A3 2.09394 -0.00053 -0.00194 -0.01141 -0.01336 2.08058 A4 2.08330 -0.00048 -0.00069 -0.00510 -0.00577 2.07753 A5 2.07390 -0.00083 -0.00381 0.00086 -0.00293 2.07096 A6 2.12577 0.00131 0.00465 0.00409 0.00875 2.13452 A7 2.11149 -0.00036 -0.00360 0.00161 -0.00199 2.10950 A8 2.12780 0.00028 0.00205 0.00721 0.00928 2.13708 A9 2.04388 0.00009 0.00144 -0.00882 -0.00736 2.03653 A10 2.07913 0.00095 0.00433 -0.00058 0.00377 2.08290 A11 2.04800 -0.00014 0.00433 -0.02058 -0.01621 2.03179 A12 2.15594 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0.00010 0.00081 0.00649 0.00731 2.10796 A87 2.10413 -0.00014 -0.00083 -0.00300 -0.00383 2.10030 A88 2.11751 -0.00005 -0.00065 0.00653 0.00585 2.12337 A89 2.06698 0.00013 0.00106 -0.00388 -0.00281 2.06417 A90 2.09869 -0.00007 -0.00040 -0.00265 -0.00304 2.09564 A91 1.86458 0.00162 0.00615 -0.00740 -0.00125 1.86332 D1 0.00127 0.00008 0.00239 0.00251 0.00487 0.00614 D2 -3.11835 -0.00015 -0.00768 0.00998 0.00226 -3.11609 D3 3.11766 0.00020 0.00914 -0.00204 0.00704 3.12470 D4 -0.00196 -0.00003 -0.00094 0.00544 0.00443 0.00247 D5 -0.00990 -0.00040 -0.01367 0.00778 -0.00587 -0.01577 D6 3.11276 -0.00002 -0.00129 0.01099 0.00944 3.12220 D7 -3.12625 -0.00051 -0.02042 0.01212 -0.00823 -3.13448 D8 -0.00359 -0.00013 -0.00805 0.01533 0.00708 0.00349 D9 0.01730 0.00036 0.01263 -0.01027 0.00239 0.01969 D10 -3.11915 -0.00004 -0.00895 -0.00804 -0.01707 -3.13622 D11 3.13624 0.00057 0.02296 -0.01802 0.00494 3.14118 D12 -0.00021 0.00017 0.00138 -0.01579 -0.01452 -0.01472 D13 0.09094 0.00005 -0.05044 0.01474 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-2.82368 D32 0.32673 -0.00039 0.00159 -0.00389 -0.00226 0.32447 D33 0.29222 0.00071 0.02286 -0.00088 0.02194 0.31416 D34 -2.83400 -0.00005 0.01406 -0.00097 0.01313 -2.82087 D35 3.13614 0.00004 0.00520 -0.00839 -0.00317 3.13297 D36 0.00622 -0.00021 -0.00480 -0.00497 -0.00977 -0.00355 D37 -3.13131 -0.00027 -0.01016 0.01001 -0.00014 -3.13145 D38 0.04831 -0.00009 -0.03448 0.02020 -0.01424 0.03407 D39 -0.00116 -0.00004 -0.00037 0.00671 0.00632 0.00516 D40 -3.10472 0.00014 -0.02469 0.01689 -0.00777 -3.11250 D41 -3.09541 0.00012 0.00284 -0.02618 -0.02426 -3.11967 D42 0.05716 0.00075 0.00691 0.06064 0.06847 0.12562 D43 3.11452 0.00061 0.01295 0.00386 0.01669 3.13121 D44 0.11275 0.00029 0.04951 -0.02860 0.02067 0.13342 D45 -0.04069 0.00127 0.02073 0.00381 0.02442 -0.01626 D46 -3.04245 0.00095 0.05729 -0.02866 0.02840 -3.01405 D47 -3.12493 -0.00041 -0.01099 -0.00364 -0.01491 -3.13985 D48 0.03073 -0.00113 -0.01908 -0.00409 -0.02317 0.00756 D49 -0.00898 0.00038 0.00818 0.00143 0.00963 0.00065 D50 3.14114 0.00009 -0.00010 0.00738 0.00730 -3.13475 D51 0.00828 -0.00041 -0.00837 0.00247 -0.00591 0.00237 D52 -3.13534 -0.00028 -0.00697 0.00499 -0.00194 -3.13729 D53 -3.14085 -0.00015 -0.00106 -0.00270 -0.00378 3.13856 D54 -0.00128 -0.00002 0.00034 -0.00018 0.00018 -0.00110 D55 3.13515 0.00027 0.00693 -0.00361 0.00331 3.13846 D56 -0.00481 0.00018 0.00489 -0.00662 -0.00173 -0.00654 D57 0.00275 -0.00003 -0.00198 0.00276 0.00077 0.00352 D58 -3.13722 -0.00012 -0.00403 -0.00025 -0.00426 -3.14148 D59 -0.00430 0.00026 0.00521 -0.00524 -0.00003 -0.00433 D60 3.09950 0.00009 0.02941 -0.01547 0.01396 3.11347 D61 3.13963 0.00011 0.00361 -0.00818 -0.00456 3.13507 D62 -0.03976 -0.00006 0.02780 -0.01840 0.00944 -0.03032 D63 0.00111 0.00001 -0.00055 -0.00240 -0.00297 -0.00185 D64 -3.13921 -0.00007 -0.00190 0.00131 -0.00063 -3.13984 D65 3.14002 0.00018 0.00130 0.00096 0.00225 -3.14091 D66 -0.00030 0.00010 -0.00005 0.00466 0.00459 0.00429 D67 0.03127 -0.00077 -0.01257 -0.00130 -0.01399 0.01728 D68 -3.11286 -0.00061 -0.01426 0.00268 -0.01164 -3.12449 D69 3.03153 -0.00025 -0.04786 0.03537 -0.01279 3.01874 D70 -0.11260 -0.00008 -0.04955 0.03934 -0.01044 -0.12304 D71 -0.01411 0.00013 0.00161 -0.00093 0.00071 -0.01340 D72 3.12830 0.00022 0.00126 0.00218 0.00349 3.13179 D73 3.12969 -0.00001 0.00308 -0.00435 -0.00134 3.12835 D74 -0.01108 0.00008 0.00274 -0.00124 0.00144 -0.00964 D75 -3.13830 -0.00006 0.00504 -0.00334 0.00166 -3.13664 D76 0.00866 -0.00016 -0.00027 -0.00410 -0.00439 0.00427 D77 0.00038 0.00013 0.00309 0.00122 0.00437 0.00474 D78 -3.13585 0.00003 -0.00222 0.00046 -0.00168 -3.13753 D79 -0.00964 0.00059 0.01049 0.00298 0.01352 0.00389 D80 3.13103 0.00049 0.01088 -0.00055 0.01034 3.14137 D81 0.01038 -0.00013 -0.00334 -0.00013 -0.00346 0.00692 D82 -3.13640 -0.00007 -0.00113 -0.00169 -0.00282 -3.13922 D83 -3.13022 -0.00002 -0.00376 0.00367 -0.00003 -3.13025 D84 0.00619 0.00003 -0.00155 0.00211 0.00061 0.00680 D85 -0.00420 0.00011 0.00393 -0.00279 0.00114 -0.00306 D86 -3.14083 -0.00004 -0.00093 -0.00126 -0.00222 3.14014 D87 3.13573 0.00020 0.00601 0.00026 0.00630 -3.14115 D88 -0.00089 0.00005 0.00116 0.00179 0.00294 0.00205 D89 0.00421 -0.00012 -0.00430 0.00015 -0.00415 0.00005 D90 -3.14003 -0.00003 -0.00161 0.00061 -0.00103 -3.14106 D91 3.14086 0.00002 0.00053 -0.00131 -0.00079 3.14007 D92 -0.00337 0.00011 0.00322 -0.00085 0.00233 -0.00104 D93 -0.00251 0.00006 0.00247 0.00242 0.00488 0.00237 D94 3.13782 0.00014 0.00380 -0.00125 0.00253 3.14035 D95 -3.14147 -0.00003 -0.00021 0.00200 0.00176 -3.13971 D96 -0.00114 0.00005 0.00112 -0.00167 -0.00060 -0.00173 D97 0.01071 -0.00028 -0.00832 0.00014 -0.00820 0.00250 D98 -3.14033 -0.00001 -0.00081 -0.00051 -0.00130 3.14155 D99 -3.13620 -0.00018 -0.00306 0.00085 -0.00220 -3.13840 D100 -0.00406 0.00009 0.00445 0.00020 0.00471 0.00065 D101 -0.01143 0.00023 0.00797 -0.00148 0.00648 -0.00494 D102 3.13419 0.00019 0.00486 -0.00003 0.00483 3.13902 D103 3.13963 -0.00003 0.00045 -0.00095 -0.00047 3.13916 D104 0.00206 -0.00008 -0.00267 0.00050 -0.00212 -0.00006 D105 0.00040 -0.00002 -0.00181 0.00141 -0.00038 0.00003 D106 -3.13591 -0.00008 -0.00406 0.00303 -0.00100 -3.13691 D107 3.13796 0.00003 0.00132 -0.00009 0.00126 3.13921 D108 0.00164 -0.00003 -0.00093 0.00153 0.00064 0.00228 D109 0.01524 0.00061 -0.00537 0.04497 0.03902 0.05426 D110 -3.13109 0.00086 0.00018 0.04750 0.04716 -3.08393 D111 -3.13686 0.00001 -0.00928 -0.03774 -0.04651 3.09982 D112 0.00000 0.00025 -0.00373 -0.03521 -0.03836 -0.03837 D113 3.12973 0.00048 0.00892 0.01828 0.02721 -3.12624 D114 -0.02222 0.00100 0.01736 0.01450 0.03180 0.00958 D115 -0.00717 0.00024 0.00343 0.01572 0.01919 0.01202 D116 3.12406 0.00076 0.01187 0.01195 0.02378 -3.13535 D117 -3.12953 -0.00046 -0.00885 -0.00505 -0.01389 3.13977 D118 0.00845 -0.00025 -0.00592 -0.00248 -0.00839 0.00007 D119 0.00743 -0.00022 -0.00342 -0.00256 -0.00593 0.00149 D120 -3.13778 -0.00001 -0.00049 0.00001 -0.00044 -3.13821 D121 0.00212 -0.00010 -0.00097 -0.01727 -0.01829 -0.01617 D122 3.13982 0.00010 0.00253 -0.01089 -0.00841 3.13141 D123 -3.12941 -0.00062 -0.00918 -0.01342 -0.02266 3.13112 D124 0.00829 -0.00041 -0.00567 -0.00704 -0.01278 -0.00449 D125 -0.01657 0.00097 0.01287 0.04734 0.06026 0.04369 D126 3.11471 0.00149 0.02128 0.04359 0.06484 -3.10364 D127 0.00294 -0.00007 -0.00162 0.00564 0.00393 0.00687 D128 3.13907 0.00010 0.00265 0.00419 0.00679 -3.13732 D129 -3.13462 -0.00028 -0.00526 -0.00097 -0.00630 -3.14092 D130 0.00151 -0.00011 -0.00098 -0.00242 -0.00344 -0.00193 D131 -0.00279 0.00010 0.00169 0.00766 0.00932 0.00653 D132 3.13860 0.00005 0.00130 0.00569 0.00700 -3.13759 D133 -3.13891 -0.00008 -0.00261 0.00914 0.00647 -3.13244 D134 0.00249 -0.00013 -0.00300 0.00717 0.00415 0.00663 D135 -0.00248 0.00005 0.00088 -0.00913 -0.00820 -0.01069 D136 -3.14040 -0.00016 -0.00210 -0.01174 -0.01380 3.12899 D137 3.13931 0.00010 0.00127 -0.00715 -0.00589 3.13342 D138 0.00140 -0.00011 -0.00171 -0.00977 -0.01149 -0.01009 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.707228 0.001800 NO RMS Displacement 0.148772 0.001200 NO Predicted change in Energy=-1.360435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459644 0.221724 0.012569 2 6 0 -1.016246 -1.101263 -0.013811 3 6 0 0.365803 -1.357238 -0.096578 4 6 0 1.290622 -0.305923 -0.128424 5 6 0 0.826015 1.020544 -0.120117 6 6 0 -0.549735 1.287671 -0.049499 7 6 0 -2.010932 -2.176547 0.020999 8 7 0 2.654496 -0.670189 -0.190203 9 6 0 -1.099708 2.648868 -0.041503 10 7 0 -3.315374 -1.991540 0.016398 11 6 0 -3.870384 -3.257371 0.045313 12 6 0 -2.851727 -4.242735 0.069079 13 7 0 -1.672207 -3.520488 0.056506 14 7 0 -0.409216 3.779030 -0.450513 15 6 0 -1.264215 4.860003 -0.307344 16 6 0 -2.454986 4.305231 0.219139 17 7 0 -2.321645 2.942739 0.367704 18 6 0 -5.215158 -3.660794 0.046891 19 6 0 -5.489281 -5.020575 0.076220 20 6 0 -4.456539 -5.985288 0.100266 21 6 0 -3.115782 -5.612862 0.095637 22 6 0 -1.115106 6.220172 -0.577981 23 6 0 -2.209366 7.031960 -0.297416 24 6 0 -3.406712 6.502568 0.236844 25 6 0 -3.544308 5.146841 0.499498 26 6 0 3.583777 -0.010997 0.423836 27 6 0 4.980133 -0.388019 0.324054 28 6 0 5.392906 -1.464821 -0.510175 29 6 0 6.745605 -1.821042 -0.574918 30 6 0 7.686231 -1.106094 0.164178 31 6 0 7.306970 -0.037249 0.982270 32 6 0 5.963139 0.305351 1.058485 33 8 0 4.496569 -2.153149 -1.236170 34 1 0 -2.520451 0.434492 0.060206 35 1 0 0.769380 -2.360083 -0.125534 36 1 0 1.560298 1.812550 -0.183506 37 1 0 -0.741306 -3.903808 0.089992 38 1 0 0.492164 3.810610 -0.896136 39 1 0 -6.000302 -2.912058 0.028675 40 1 0 -6.516962 -5.368659 0.079692 41 1 0 -4.727005 -7.035985 0.122262 42 1 0 -2.317117 -6.347313 0.115124 43 1 0 -0.193368 6.623803 -0.985460 44 1 0 -2.153093 8.098885 -0.486991 45 1 0 -4.228173 7.181828 0.438917 46 1 0 -4.458958 4.727175 0.905341 47 1 0 3.372290 0.804220 1.125283 48 1 0 7.029190 -2.649946 -1.210245 49 1 0 8.732267 -1.393200 0.099347 50 1 0 8.046056 0.515571 1.550787 51 1 0 5.645295 1.125812 1.697840 52 1 0 3.616626 -1.728253 -1.080541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938560 0.0812009 0.0442164 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2822.1378453154 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38047270 A.U. after 15 cycles Convg = 0.9424D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744569 -0.000215907 -0.004474102 2 6 0.006006587 -0.000673735 0.004318211 3 6 -0.003372641 0.000117110 -0.004551668 4 6 -0.000959677 0.003263253 0.001314139 5 6 0.001322217 -0.000357232 0.004334526 6 6 -0.000416804 -0.001023409 0.001288539 7 6 -0.001427976 0.000892471 0.003341739 8 7 -0.000627542 -0.003295466 -0.009024439 9 6 -0.003313565 0.001685032 -0.005833815 10 7 -0.000798298 -0.000320450 0.000082465 11 6 -0.000684850 -0.000347478 0.002286774 12 6 0.003477515 0.000250834 -0.000779169 13 7 -0.000743686 -0.000566267 -0.001447054 14 7 -0.000913629 0.000660630 -0.000920856 15 6 0.001816550 -0.000398420 0.003298807 16 6 0.001348422 -0.001119322 -0.003358717 17 7 0.000394092 0.000307204 0.005123918 18 6 0.002452752 0.000271369 -0.003160426 19 6 0.000183894 -0.000031920 0.003658244 20 6 -0.000889112 -0.000102441 -0.002697044 21 6 -0.000919522 0.000448768 -0.000448774 22 6 0.000174800 0.000038681 -0.000562508 23 6 -0.002756942 0.001309325 -0.000499517 24 6 0.003316834 -0.001488258 -0.000263077 25 6 -0.000808057 0.000318858 0.003003478 26 6 0.000565607 0.005689162 0.005598627 27 6 0.003775008 -0.001134682 0.000131625 28 6 -0.006853983 -0.002803137 0.000213766 29 6 0.003253565 0.002908879 -0.002771021 30 6 -0.001640491 -0.004143743 0.005233424 31 6 -0.003835754 0.001494934 -0.003712913 32 6 0.000289052 0.000905880 -0.001547581 33 8 0.010152120 -0.002365935 0.005857128 34 1 -0.000000963 0.000380585 0.000574532 35 1 -0.001044336 -0.000319140 0.002738017 36 1 0.001608666 0.000641262 -0.003688575 37 1 -0.000249156 -0.000151697 -0.000097396 38 1 0.000970971 -0.000402581 0.002273196 39 1 -0.000872880 -0.000061110 0.000444787 40 1 -0.000538929 -0.000017976 -0.001281263 41 1 0.000817428 -0.000020839 0.000952581 42 1 -0.000407922 -0.000070044 0.000648209 43 1 0.000083192 -0.000093136 -0.000737325 44 1 0.001204424 -0.000496633 0.000051828 45 1 -0.000982641 0.000399665 0.000084208 46 1 -0.000028548 0.000041069 -0.000634537 47 1 -0.003152314 -0.002122369 -0.003781730 48 1 0.000304680 -0.000921030 0.001209502 49 1 0.000082665 0.000116337 -0.000340782 50 1 0.000355721 0.000308461 0.000238325 51 1 0.000414440 -0.000004349 -0.000259519 52 1 -0.006875552 0.002618940 -0.001426788 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152120 RMS 0.002487291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009750783 RMS 0.002013794 Search for a local minimum. Step number 43 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 ITU= 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 ITU= -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 ITU= 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99902. Iteration 1 RMS(Cart)= 0.13081261 RMS(Int)= 0.00183937 Iteration 2 RMS(Cart)= 0.00551157 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00416 0.01220 0.00000 0.01220 2.64943 R2 2.65103 -0.00106 -0.00687 0.00000 -0.00687 2.64416 R3 2.04654 -0.00027 -0.00043 0.00000 -0.00043 2.04611 R4 2.66071 -0.00500 -0.01366 0.00000 -0.01366 2.64705 R5 2.76885 0.00126 0.00485 0.00000 0.00485 2.77370 R6 2.64667 -0.00037 -0.00025 0.00000 -0.00025 2.64643 R7 2.04354 0.00267 0.00740 0.00000 0.00740 2.05093 R8 2.65602 -0.00330 -0.00814 0.00000 -0.00814 2.64788 R9 2.67024 -0.00545 -0.00893 0.00000 -0.00893 2.66131 R10 2.65171 -0.00254 0.00013 0.00000 0.00013 2.65183 R11 2.04446 0.00314 0.00672 0.00000 0.00672 2.05118 R12 2.77435 -0.00106 0.00013 0.00000 0.00013 2.77448 R13 2.48972 -0.00035 -0.00044 0.00000 -0.00044 2.48929 R14 2.61996 -0.00143 -0.00339 0.00000 -0.00339 2.61657 R15 2.44582 -0.00361 -0.00094 0.00000 -0.00094 2.44488 R16 2.61939 -0.00151 -0.00020 0.00000 -0.00020 2.61919 R17 2.49769 -0.00402 -0.01102 0.00000 -0.01102 2.48667 R18 2.61247 -0.00130 -0.00138 0.00000 -0.00138 2.61109 R19 2.67860 -0.00044 -0.00028 0.00000 -0.00028 2.67831 R20 2.65314 -0.00109 -0.00393 0.00000 -0.00393 2.64922 R21 2.61375 -0.00117 -0.00317 0.00000 -0.00317 2.61058 R22 2.63729 0.00058 0.00089 0.00000 0.00089 2.63818 R23 1.90350 -0.00026 -0.00067 0.00000 -0.00067 1.90284 R24 2.61850 -0.00263 -0.00519 0.00000 -0.00519 2.61331 R25 1.90109 0.00159 0.00268 0.00000 0.00268 1.90377 R26 2.67441 0.00088 0.00361 0.00000 0.00361 2.67802 R27 2.63584 0.00122 0.00177 0.00000 0.00177 2.63761 R28 2.60223 0.00259 0.01196 0.00000 0.01196 2.61419 R29 2.65473 -0.00150 -0.00629 0.00000 -0.00629 2.64844 R30 2.62189 0.00101 0.00447 0.00000 0.00447 2.62636 R31 2.05050 0.00002 -0.00035 0.00000 -0.00035 2.05015 R32 2.67101 -0.00132 -0.00563 0.00000 -0.00563 2.66538 R33 2.05042 0.00053 0.00136 0.00000 0.00136 2.05178 R34 2.62961 0.00000 0.00118 0.00000 0.00118 2.63078 R35 2.05068 0.00036 0.00122 0.00000 0.00122 2.05190 R36 2.05074 0.00037 0.00106 0.00000 0.00106 2.05180 R37 2.62877 0.00014 0.00259 0.00000 0.00259 2.63137 R38 2.05151 0.00017 0.00036 0.00000 0.00036 2.05188 R39 2.67203 -0.00153 -0.00741 0.00000 -0.00741 2.66461 R40 2.05053 0.00047 0.00134 0.00000 0.00134 2.05187 R41 2.62251 0.00097 0.00444 0.00000 0.00444 2.62696 R42 2.05018 0.00052 0.00162 0.00000 0.00162 2.05180 R43 2.05052 -0.00002 -0.00037 0.00000 -0.00037 2.05015 R44 2.73972 0.00128 -0.00440 0.00000 -0.00440 2.73532 R45 2.07124 0.00140 0.00331 0.00000 0.00331 2.07455 R46 2.68967 0.00612 0.00155 0.00000 0.00155 2.69123 R47 2.66341 -0.00036 0.00111 0.00000 0.00111 2.66452 R48 2.64621 0.00153 0.00603 0.00000 0.00603 2.65224 R49 2.53835 -0.00151 -0.00613 0.00000 -0.00613 2.53222 R50 2.63357 -0.00382 -0.00994 0.00000 -0.00994 2.62363 R51 2.04505 0.00152 0.00466 0.00000 0.00466 2.04971 R52 2.64261 0.00294 0.01092 0.00000 0.01092 2.65352 R53 2.05349 -0.00013 -0.00071 0.00000 -0.00071 2.05278 R54 2.62466 -0.00283 -0.00716 0.00000 -0.00716 2.61749 R55 2.04847 0.00038 0.00136 0.00000 0.00136 2.04983 R56 2.05534 0.00019 -0.00029 0.00000 -0.00029 2.05505 R57 1.86983 0.00627 0.01285 0.00000 0.01285 1.88268 A1 2.10995 -0.00144 -0.00758 0.00000 -0.00758 2.10237 A2 2.09243 0.00020 -0.00366 0.00000 -0.00366 2.08877 A3 2.08058 0.00125 0.01132 0.00000 0.01132 2.09191 A4 2.07753 0.00056 0.00504 0.00000 0.00504 2.08257 A5 2.07096 0.00050 -0.00102 0.00000 -0.00102 2.06994 A6 2.13452 -0.00106 -0.00391 0.00000 -0.00391 2.13061 A7 2.10950 -0.00116 -0.00175 0.00000 -0.00175 2.10775 A8 2.13708 -0.00064 -0.00714 0.00000 -0.00714 2.12994 A9 2.03653 0.00181 0.00885 0.00000 0.00885 2.04538 A10 2.08290 0.00195 0.00073 0.00000 0.00073 2.08364 A11 2.03179 0.00468 0.02069 0.00000 0.02069 2.05248 A12 2.16834 -0.00664 -0.02173 0.00000 -0.02173 2.14662 A13 2.09908 -0.00025 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A88 2.12337 -0.00020 -0.00652 0.00000 -0.00652 2.11684 A89 2.06417 0.00046 0.00391 0.00000 0.00391 2.06808 A90 2.09564 -0.00026 0.00262 0.00000 0.00262 2.09826 A91 1.86332 0.00365 0.00764 0.00000 0.00764 1.87097 D1 0.00614 -0.00015 -0.00238 0.00000 -0.00238 0.00376 D2 -3.11609 -0.00023 -0.01024 0.00000 -0.01024 -3.12634 D3 3.12470 0.00010 0.00247 0.00000 0.00247 3.12717 D4 0.00247 0.00002 -0.00540 0.00000 -0.00540 -0.00293 D5 -0.01577 -0.00004 -0.00834 0.00000 -0.00834 -0.02411 D6 3.12220 -0.00005 -0.01077 0.00000 -0.01077 3.11143 D7 -3.13448 -0.00027 -0.01300 0.00000 -0.01300 3.13570 D8 0.00349 -0.00028 -0.01543 0.00000 -0.01543 -0.01195 D9 0.01969 0.00014 0.01074 0.00000 0.01074 0.03043 D10 -3.13622 0.00026 0.00774 0.00000 0.00774 -3.12847 D11 3.14118 0.00025 0.01893 0.00000 0.01893 -3.12308 D12 -0.01472 0.00036 0.01593 0.00000 0.01593 0.00121 D13 0.05523 0.00009 -0.01676 0.00000 -0.01676 0.03847 D14 -3.09196 0.00005 -0.01257 0.00000 -0.01257 -3.10454 D15 -3.06633 -0.00002 -0.02496 0.00000 -0.02496 -3.09129 D16 0.06966 -0.00005 -0.02077 0.00000 -0.02077 0.04888 D17 -0.03537 -0.00004 -0.00831 0.00000 -0.00831 -0.04367 D18 3.12420 0.00030 0.00514 0.00000 0.00514 3.12934 D19 3.11974 -0.00013 -0.00533 0.00000 -0.00533 3.11441 D20 -0.00388 0.00021 0.00811 0.00000 0.00811 0.00423 D21 0.02544 -0.00013 -0.00253 0.00000 -0.00253 0.02290 D22 -3.10160 -0.00023 -0.01507 0.00000 -0.01507 -3.11668 D23 -3.13563 -0.00036 -0.01626 0.00000 -0.01626 3.13130 D24 0.02052 -0.00047 -0.02880 0.00000 -0.02880 -0.00828 D25 -2.50340 -0.00149 -0.02258 0.00000 -0.02258 -2.52598 D26 0.65714 -0.00124 -0.00889 0.00000 -0.00889 0.64825 D27 -0.00021 0.00020 0.01087 0.00000 0.01087 0.01066 D28 -3.13797 0.00018 0.01326 0.00000 0.01326 -3.12471 D29 3.12621 0.00035 0.02400 0.00000 0.02400 -3.13298 D30 -0.01155 0.00033 0.02638 0.00000 0.02638 0.01483 D31 -2.82368 -0.00044 0.00425 0.00000 0.00425 -2.81943 D32 0.32447 -0.00028 0.00391 0.00000 0.00391 0.32838 D33 0.31416 -0.00043 0.00184 0.00000 0.00184 0.31600 D34 -2.82087 -0.00027 0.00150 0.00000 0.00150 -2.81938 D35 3.13297 0.00021 0.00856 0.00000 0.00856 3.14154 D36 -0.00355 0.00024 0.00477 0.00000 0.00477 0.00122 D37 -3.13145 -0.00030 -0.01041 0.00000 -0.01041 3.14132 D38 0.03407 -0.00007 -0.02161 0.00000 -0.02161 0.01246 D39 0.00516 -0.00033 -0.00670 0.00000 -0.00670 -0.00153 D40 -3.11250 -0.00011 -0.01790 0.00000 -0.01790 -3.13039 D41 -3.11967 0.00153 0.02719 0.00000 0.02719 -3.09248 D42 0.12562 -0.00386 -0.06122 0.00000 -0.06122 0.06441 D43 3.13121 0.00008 -0.00321 0.00000 -0.00321 3.12800 D44 0.13342 -0.00018 0.03082 0.00000 0.03082 0.16424 D45 -0.01626 -0.00005 -0.00285 0.00000 -0.00285 -0.01911 D46 -3.01405 -0.00031 0.03118 0.00000 0.03118 -2.98287 D47 -3.13985 -0.00005 0.00348 0.00000 0.00348 -3.13637 D48 0.00756 0.00013 0.00332 0.00000 0.00332 0.01088 D49 0.00065 -0.00006 -0.00112 0.00000 -0.00112 -0.00047 D50 -3.13475 -0.00018 -0.00739 0.00000 -0.00739 3.14105 D51 0.00237 -0.00014 -0.00280 0.00000 -0.00280 -0.00043 D52 -3.13729 -0.00010 -0.00530 0.00000 -0.00530 3.14059 D53 3.13856 -0.00004 0.00267 0.00000 0.00267 3.14123 D54 -0.00110 0.00000 0.00017 0.00000 0.00017 -0.00093 D55 3.13846 0.00005 0.00390 0.00000 0.00390 -3.14082 D56 -0.00654 0.00012 0.00681 0.00000 0.00681 0.00027 D57 0.00352 -0.00008 -0.00283 0.00000 -0.00283 0.00069 D58 -3.14148 0.00000 0.00007 0.00000 0.00007 -3.14141 D59 -0.00433 0.00027 0.00545 0.00000 0.00545 0.00112 D60 3.11347 0.00005 0.01662 0.00000 0.01662 3.13009 D61 3.13507 0.00022 0.00830 0.00000 0.00830 -3.13982 D62 -0.03032 0.00000 0.01947 0.00000 0.01947 -0.01085 D63 -0.00185 0.00007 0.00239 0.00000 0.00239 0.00054 D64 -3.13984 -0.00005 -0.00134 0.00000 -0.00134 -3.14118 D65 -3.14091 0.00013 -0.00090 0.00000 -0.00090 3.14137 D66 0.00429 0.00000 -0.00463 0.00000 -0.00463 -0.00034 D67 0.01728 -0.00010 0.00091 0.00000 0.00091 0.01820 D68 -3.12449 -0.00005 -0.00320 0.00000 -0.00320 -3.12770 D69 3.01874 -0.00021 -0.03696 0.00000 -0.03696 2.98178 D70 -0.12304 -0.00017 -0.04108 0.00000 -0.04108 -0.16411 D71 -0.01340 0.00016 0.00097 0.00000 0.00097 -0.01244 D72 3.13179 0.00007 -0.00217 0.00000 -0.00217 3.12962 D73 3.12835 0.00011 0.00454 0.00000 0.00454 3.13289 D74 -0.00964 0.00003 0.00141 0.00000 0.00141 -0.00823 D75 -3.13664 -0.00005 0.00357 0.00000 0.00357 -3.13306 D76 0.00427 -0.00004 0.00410 0.00000 0.00410 0.00837 D77 0.00474 0.00000 -0.00115 0.00000 -0.00115 0.00359 D78 -3.13753 0.00001 -0.00063 0.00000 -0.00063 -3.13816 D79 0.00389 -0.00017 -0.00261 0.00000 -0.00261 0.00128 D80 3.14137 -0.00007 0.00098 0.00000 0.00098 -3.14084 D81 0.00692 -0.00001 -0.00001 0.00000 -0.00001 0.00690 D82 -3.13922 0.00003 0.00163 0.00000 0.00163 -3.13759 D83 -3.13025 -0.00012 -0.00387 0.00000 -0.00387 -3.13412 D84 0.00680 -0.00007 -0.00223 0.00000 -0.00223 0.00457 D85 -0.00306 0.00008 0.00294 0.00000 0.00294 -0.00012 D86 3.14014 0.00005 0.00125 0.00000 0.00125 3.14139 D87 -3.14115 0.00001 -0.00004 0.00000 -0.00004 -3.14120 D88 0.00205 -0.00003 -0.00173 0.00000 -0.00173 0.00031 D89 0.00005 -0.00001 -0.00033 0.00000 -0.00033 -0.00027 D90 -3.14106 0.00000 -0.00065 0.00000 -0.00065 3.14148 D91 3.14007 0.00002 0.00134 0.00000 0.00134 3.14140 D92 -0.00104 0.00003 0.00102 0.00000 0.00102 -0.00003 D93 0.00237 -0.00007 -0.00231 0.00000 -0.00231 0.00006 D94 3.14035 0.00006 0.00143 0.00000 0.00143 -3.14141 D95 -3.13971 -0.00008 -0.00198 0.00000 -0.00198 3.14149 D96 -0.00173 0.00005 0.00176 0.00000 0.00176 0.00002 D97 0.00250 -0.00005 -0.00045 0.00000 -0.00045 0.00205 D98 3.14155 0.00000 0.00045 0.00000 0.00045 -3.14118 D99 -3.13840 -0.00006 -0.00098 0.00000 -0.00098 -3.13939 D100 0.00065 -0.00001 -0.00007 0.00000 -0.00007 0.00057 D101 -0.00494 0.00006 0.00181 0.00000 0.00181 -0.00314 D102 3.13902 0.00002 0.00022 0.00000 0.00022 3.13924 D103 3.13916 0.00001 0.00093 0.00000 0.00093 3.14009 D104 -0.00006 -0.00003 -0.00066 0.00000 -0.00066 -0.00072 D105 0.00003 -0.00003 -0.00151 0.00000 -0.00151 -0.00148 D106 -3.13691 -0.00008 -0.00322 0.00000 -0.00322 -3.14013 D107 3.13921 0.00002 0.00011 0.00000 0.00011 3.13933 D108 0.00228 -0.00004 -0.00160 0.00000 -0.00160 0.00068 D109 0.05426 -0.00333 -0.04456 0.00000 -0.04456 0.00969 D110 -3.08393 -0.00389 -0.04693 0.00000 -0.04693 -3.13086 D111 3.09982 0.00113 0.03681 0.00000 0.03681 3.13664 D112 -0.03837 0.00058 0.03445 0.00000 0.03445 -0.00392 D113 -3.12624 -0.00134 -0.01791 0.00000 -0.01791 3.13903 D114 0.00958 -0.00189 -0.01372 0.00000 -0.01372 -0.00414 D115 0.01202 -0.00082 -0.01560 0.00000 -0.01560 -0.00359 D116 -3.13535 -0.00137 -0.01142 0.00000 -0.01142 3.13642 D117 3.13977 0.00081 0.00468 0.00000 0.00468 -3.13874 D118 0.00007 0.00052 0.00223 0.00000 0.00223 0.00230 D119 0.00149 0.00026 0.00238 0.00000 0.00238 0.00387 D120 -3.13821 -0.00004 -0.00007 0.00000 -0.00007 -3.13828 D121 -0.01617 0.00075 0.01726 0.00000 0.01726 0.00109 D122 3.13141 0.00023 0.01103 0.00000 0.01103 -3.14074 D123 3.13112 0.00124 0.01310 0.00000 0.01310 -3.13897 D124 -0.00449 0.00073 0.00688 0.00000 0.00688 0.00238 D125 0.04369 -0.00296 -0.04681 0.00000 -0.04681 -0.00313 D126 -3.10364 -0.00350 -0.04266 0.00000 -0.04266 3.13689 D127 0.00687 -0.00011 -0.00562 0.00000 -0.00562 0.00125 D128 -3.13732 -0.00026 -0.00403 0.00000 -0.00403 -3.14135 D129 -3.14092 0.00042 0.00083 0.00000 0.00083 -3.14009 D130 -0.00193 0.00028 0.00242 0.00000 0.00242 0.00049 D131 0.00653 -0.00039 -0.00756 0.00000 -0.00756 -0.00103 D132 -3.13759 -0.00011 -0.00564 0.00000 -0.00564 3.13995 D133 -3.13244 -0.00024 -0.00917 0.00000 -0.00917 3.14158 D134 0.00663 0.00004 -0.00726 0.00000 -0.00726 -0.00062 D135 -0.01069 0.00032 0.00911 0.00000 0.00911 -0.00157 D136 3.12899 0.00062 0.01160 0.00000 0.01160 3.14059 D137 3.13342 0.00004 0.00721 0.00000 0.00721 3.14063 D138 -0.01009 0.00035 0.00970 0.00000 0.00970 -0.00040 Item Value Threshold Converged? Maximum Force 0.009751 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.648494 0.001800 NO RMS Displacement 0.133733 0.001200 NO Predicted change in Energy=-4.450202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409683 0.561613 0.015237 2 6 0 -1.337950 -0.837943 -0.026691 3 6 0 -0.084927 -1.458396 -0.110963 4 6 0 1.091598 -0.698821 -0.116907 5 6 0 1.007250 0.699589 -0.090691 6 6 0 -0.243392 1.333275 -0.031047 7 6 0 -2.587865 -1.606772 0.004782 8 7 0 2.315370 -1.392042 -0.188638 9 6 0 -0.361874 2.796662 -0.023575 10 7 0 -3.791520 -1.072116 0.028698 11 6 0 -4.669873 -2.138448 0.053378 12 6 0 -3.958033 -3.363980 0.043122 13 7 0 -2.628321 -2.990798 0.010974 14 7 0 0.664484 3.633008 -0.433640 15 6 0 0.206583 4.932279 -0.312636 16 6 0 -1.106330 4.798903 0.203863 17 7 0 -1.426122 3.463249 0.369613 18 6 0 -6.071386 -2.148379 0.084952 19 6 0 -6.714573 -3.380223 0.106051 20 6 0 -5.988793 -4.589579 0.096103 21 6 0 -4.597089 -4.605006 0.064422 22 6 0 0.784169 6.172935 -0.587074 23 6 0 0.004898 7.296476 -0.323758 24 6 0 -1.300864 7.183874 0.196389 25 6 0 -1.869834 5.944534 0.466123 26 6 0 3.364604 -0.963718 0.435463 27 6 0 4.649849 -1.621511 0.332435 28 6 0 4.822758 -2.778207 -0.480168 29 6 0 6.086604 -3.383972 -0.554788 30 6 0 7.155557 -2.859021 0.158884 31 6 0 7.000006 -1.720888 0.966466 32 6 0 5.756137 -1.116748 1.046190 33 8 0 3.810995 -3.311109 -1.178684 34 1 0 -2.375876 1.047582 0.066830 35 1 0 0.021168 -2.537476 -0.158116 36 1 0 1.922683 1.282124 -0.119131 37 1 0 -1.838519 -3.615381 0.005383 38 1 0 1.514674 3.344940 -0.890930 39 1 0 -6.623412 -1.214466 0.092809 40 1 0 -7.799400 -3.417654 0.130838 41 1 0 -6.528259 -5.531746 0.113418 42 1 0 -4.042742 -5.538562 0.056705 43 1 0 1.790003 6.264315 -0.985727 44 1 0 0.413462 8.282662 -0.522461 45 1 0 -1.871012 8.087770 0.388211 46 1 0 -2.874358 5.850945 0.865072 47 1 0 3.315331 -0.081277 1.086648 48 1 0 6.197410 -4.263451 -1.179865 49 1 0 8.126917 -3.340321 0.089462 50 1 0 7.842756 -1.321354 1.520335 51 1 0 5.614636 -0.234991 1.666762 52 1 0 3.004058 -2.755058 -0.999196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944074 0.0813169 0.0443371 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5071725910 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38259932 A.U. after 15 cycles Convg = 0.9392D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025157 0.000038208 0.000036443 2 6 0.000000959 -0.000006572 -0.000046843 3 6 0.000084755 -0.000008451 0.000082191 4 6 0.000042281 0.000071151 -0.000013849 5 6 -0.000041612 -0.000011063 -0.000029308 6 6 0.000030019 -0.000030301 -0.000001554 7 6 -0.000067540 -0.000087388 -0.000045285 8 7 -0.000029145 -0.000037767 -0.000009345 9 6 0.000023179 0.000027366 -0.000025288 10 7 0.000076126 0.000064025 -0.000036972 11 6 -0.000063335 -0.000007175 0.000038245 12 6 -0.000024022 0.000029969 0.000010415 13 7 0.000019130 -0.000064706 0.000083619 14 7 -0.000047800 -0.000064436 0.000016724 15 6 0.000015061 -0.000006695 -0.000004592 16 6 0.000026838 0.000038229 -0.000030319 17 7 -0.000052798 -0.000010850 0.000044685 18 6 0.000033486 0.000003642 0.000003661 19 6 0.000002226 -0.000009161 0.000021951 20 6 -0.000029586 -0.000004594 -0.000014079 21 6 0.000018810 -0.000018255 -0.000025238 22 6 -0.000003580 -0.000017423 0.000006003 23 6 -0.000007756 -0.000001660 0.000000698 24 6 0.000022236 -0.000013417 -0.000007500 25 6 -0.000004843 0.000012380 0.000025443 26 6 -0.000024669 -0.000017901 0.000018512 27 6 0.000003364 -0.000005312 -0.000000841 28 6 -0.000068658 0.000001819 -0.000004736 29 6 -0.000000289 -0.000007363 0.000003217 30 6 -0.000011291 -0.000005895 0.000007904 31 6 -0.000004170 0.000002552 -0.000005383 32 6 0.000000842 -0.000001755 0.000011162 33 8 0.000028084 -0.000017873 0.000002185 34 1 0.000001781 -0.000001714 -0.000011157 35 1 -0.000050507 -0.000053647 -0.000012861 36 1 -0.000018041 -0.000027071 -0.000041692 37 1 0.000022478 0.000116448 -0.000043532 38 1 0.000051321 0.000063141 0.000026557 39 1 -0.000004169 -0.000000056 -0.000002470 40 1 -0.000000441 0.000003100 -0.000006688 41 1 0.000002430 0.000001426 -0.000003607 42 1 -0.000001560 0.000000479 -0.000002607 43 1 -0.000000136 -0.000000743 -0.000008230 44 1 0.000006068 0.000001463 0.000003489 45 1 0.000001684 -0.000003827 0.000000345 46 1 0.000002241 -0.000003927 0.000003876 47 1 0.000003623 0.000008044 0.000001937 48 1 -0.000003614 -0.000002588 0.000003163 49 1 -0.000003392 -0.000000410 0.000001046 50 1 -0.000001716 -0.000000765 0.000002485 51 1 -0.000003504 -0.000001240 -0.000004375 52 1 0.000074311 0.000068561 -0.000017607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116448 RMS 0.000031137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000176512 RMS 0.000024512 Search for a local minimum. Step number 44 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 ITU= 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00047 0.00006 0.00347 0.00741 0.01100 Eigenvalues --- 0.01346 0.01697 0.01730 0.01783 0.01792 Eigenvalues --- 0.01844 0.01874 0.01907 0.01915 0.01933 Eigenvalues --- 0.01939 0.01955 0.01971 0.01997 0.02011 Eigenvalues --- 0.02022 0.02023 0.02027 0.02038 0.02048 Eigenvalues --- 0.02057 0.02070 0.02072 0.02076 0.02087 Eigenvalues --- 0.02096 0.02109 0.02113 0.02123 0.02124 Eigenvalues --- 0.02134 0.02151 0.02156 0.02165 0.02171 Eigenvalues --- 0.02217 0.02224 0.02318 0.02445 0.02633 Eigenvalues --- 0.03096 0.03335 0.03961 0.06972 0.12503 Eigenvalues --- 0.13381 0.15129 0.15462 0.15643 0.15939 Eigenvalues --- 0.15990 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16010 0.16021 Eigenvalues --- 0.16047 0.16153 0.19655 0.20354 0.21703 Eigenvalues --- 0.21910 0.21987 0.22403 0.22565 0.22645 Eigenvalues --- 0.22699 0.22765 0.23149 0.23454 0.23792 Eigenvalues --- 0.23975 0.24202 0.24389 0.24645 0.24789 Eigenvalues --- 0.24929 0.24998 0.25633 0.26115 0.27247 Eigenvalues --- 0.28538 0.28932 0.31772 0.33384 0.33391 Eigenvalues --- 0.33397 0.33406 0.33414 0.33439 0.33466 Eigenvalues --- 0.33537 0.33551 0.33592 0.33608 0.33637 Eigenvalues --- 0.33650 0.33866 0.34060 0.34250 0.35425 Eigenvalues --- 0.36146 0.36682 0.38188 0.38338 0.39922 Eigenvalues --- 0.40511 0.40642 0.40832 0.40845 0.41463 Eigenvalues --- 0.41522 0.42013 0.42096 0.42421 0.42886 Eigenvalues --- 0.43104 0.43576 0.44299 0.44702 0.44865 Eigenvalues --- 0.45162 0.45466 0.45811 0.45904 0.46309 Eigenvalues --- 0.46637 0.47380 0.47451 0.47486 0.48371 Eigenvalues --- 0.48820 0.49364 0.49912 0.50059 0.53224 Eigenvalues --- 0.56848 0.57428 0.58618 0.69643 0.76655 RFO step: Lambda=-5.00192721D-04 EMin=-4.65744216D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.76D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.10D-01 in eigenvector direction(s). Step.Grad= -5.65D-07. Quartic linear search produced a step of -0.99506. Iteration 1 RMS(Cart)= 0.05850253 RMS(Int)= 0.00143591 Iteration 2 RMS(Cart)= 0.00230657 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00004660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64943 -0.00002 0.00001 0.00029 0.00030 2.64974 R2 2.64416 0.00000 -0.00001 0.00021 0.00020 2.64436 R3 2.04611 0.00000 0.00000 -0.00027 -0.00027 2.04584 R4 2.64705 0.00005 -0.00001 -0.00087 -0.00088 2.64617 R5 2.77370 0.00000 0.00000 0.00026 0.00026 2.77396 R6 2.64643 0.00002 0.00000 -0.00025 -0.00025 2.64617 R7 2.05093 -0.00001 0.00001 0.00042 0.00043 2.05136 R8 2.64788 0.00002 -0.00001 0.00026 0.00026 2.64814 R9 2.66131 -0.00003 -0.00001 -0.00039 -0.00040 2.66091 R10 2.65183 -0.00007 0.00000 -0.00018 -0.00018 2.65165 R11 2.05118 0.00001 0.00001 0.00017 0.00017 2.05135 R12 2.77448 -0.00005 0.00000 0.00059 0.00059 2.77508 R13 2.48929 -0.00004 0.00000 0.00034 0.00032 2.48961 R14 2.61657 0.00003 0.00000 -0.00042 -0.00038 2.61620 R15 2.44488 0.00000 0.00000 -0.00013 -0.00013 2.44475 R16 2.61919 -0.00003 0.00000 -0.00059 -0.00055 2.61864 R17 2.48667 0.00000 -0.00001 0.00020 0.00017 2.48684 R18 2.61109 0.00006 0.00000 -0.00069 -0.00075 2.61034 R19 2.67831 0.00001 0.00000 -0.00009 -0.00010 2.67821 R20 2.64922 -0.00002 0.00000 -0.00007 -0.00008 2.64914 R21 2.61058 0.00002 0.00000 0.00021 0.00026 2.61084 R22 2.63818 -0.00002 0.00000 0.00004 0.00005 2.63822 R23 1.90284 -0.00001 0.00000 -0.00022 -0.00022 1.90262 R24 2.61331 -0.00001 -0.00001 -0.00022 -0.00018 2.61313 R25 1.90377 0.00002 0.00000 -0.00057 -0.00056 1.90321 R26 2.67802 0.00002 0.00000 -0.00022 -0.00023 2.67779 R27 2.63761 0.00000 0.00000 0.00017 0.00018 2.63779 R28 2.61419 0.00004 0.00001 -0.00062 -0.00066 2.61353 R29 2.64844 -0.00002 -0.00001 0.00006 0.00005 2.64850 R30 2.62636 0.00000 0.00000 -0.00015 -0.00015 2.62621 R31 2.05015 0.00000 0.00000 -0.00002 -0.00002 2.05012 R32 2.66538 -0.00002 -0.00001 -0.00003 -0.00004 2.66534 R33 2.05178 0.00000 0.00000 0.00002 0.00002 2.05180 R34 2.63078 0.00002 0.00000 -0.00005 -0.00005 2.63073 R35 2.05190 0.00000 0.00000 -0.00004 -0.00003 2.05187 R36 2.05180 0.00000 0.00000 -0.00005 -0.00005 2.05175 R37 2.63137 -0.00001 0.00000 -0.00002 -0.00002 2.63135 R38 2.05188 0.00000 0.00000 -0.00006 -0.00006 2.05182 R39 2.66461 -0.00001 -0.00001 -0.00005 -0.00006 2.66455 R40 2.05187 0.00000 0.00000 0.00001 0.00002 2.05189 R41 2.62696 0.00002 0.00000 -0.00024 -0.00024 2.62672 R42 2.05180 0.00000 0.00000 -0.00001 -0.00001 2.05179 R43 2.05015 0.00000 0.00000 -0.00004 -0.00004 2.05010 R44 2.73532 0.00000 0.00000 -0.00038 -0.00038 2.73494 R45 2.07455 0.00000 0.00000 0.00007 0.00008 2.07462 R46 2.69123 -0.00004 0.00000 0.00038 0.00038 2.69161 R47 2.66452 -0.00001 0.00000 -0.00022 -0.00022 2.66429 R48 2.65224 -0.00002 0.00001 -0.00007 -0.00007 2.65217 R49 2.53222 -0.00011 -0.00001 0.00010 0.00009 2.53231 R50 2.62363 -0.00001 -0.00001 -0.00002 -0.00003 2.62360 R51 2.04971 0.00000 0.00000 0.00007 0.00007 2.04978 R52 2.65352 0.00002 0.00001 0.00003 0.00004 2.65356 R53 2.05278 0.00000 0.00000 -0.00004 -0.00004 2.05274 R54 2.61749 0.00000 -0.00001 -0.00011 -0.00012 2.61737 R55 2.04983 0.00000 0.00000 -0.00003 -0.00003 2.04980 R56 2.05505 0.00000 0.00000 -0.00001 -0.00001 2.05504 R57 1.88268 -0.00004 0.00001 -0.00015 -0.00014 1.88254 A1 2.10237 -0.00003 -0.00001 0.00070 0.00069 2.10306 A2 2.08877 0.00002 0.00000 -0.00069 -0.00070 2.08807 A3 2.09191 0.00000 0.00001 0.00003 0.00004 2.09195 A4 2.08257 0.00002 0.00000 -0.00027 -0.00027 2.08231 A5 2.06994 0.00000 0.00000 -0.00049 -0.00049 2.06945 A6 2.13061 -0.00002 0.00000 0.00077 0.00077 2.13138 A7 2.10775 -0.00003 0.00000 -0.00025 -0.00026 2.10749 A8 2.12994 -0.00003 -0.00001 0.00058 0.00056 2.13050 A9 2.04538 0.00006 0.00001 -0.00020 -0.00020 2.04517 A10 2.08364 -0.00001 0.00000 0.00061 0.00061 2.08425 A11 2.05248 -0.00001 0.00002 -0.00065 -0.00063 2.05185 A12 2.14662 0.00003 -0.00002 -0.00004 -0.00007 2.14655 A13 2.10032 0.00002 0.00000 -0.00020 -0.00021 2.10011 A14 2.07642 0.00004 0.00002 -0.00043 -0.00041 2.07601 A15 2.10645 -0.00005 -0.00002 0.00062 0.00059 2.10704 A16 2.08889 0.00003 0.00000 -0.00066 -0.00066 2.08823 A17 2.07402 0.00007 0.00002 -0.00188 -0.00186 2.07216 A18 2.12026 -0.00010 -0.00003 0.00256 0.00253 2.12279 A19 2.17233 0.00001 0.00000 -0.00056 -0.00060 2.17172 A20 2.15143 -0.00004 0.00000 0.00098 0.00093 2.15236 A21 1.95943 0.00003 0.00000 -0.00042 -0.00033 1.95910 A22 2.11436 -0.00001 -0.00003 -0.00001 -0.00004 2.11432 A23 2.14144 -0.00010 -0.00003 0.00269 0.00262 2.14406 A24 2.17937 0.00005 0.00002 -0.00165 -0.00166 2.17771 A25 1.96236 0.00005 0.00001 -0.00102 -0.00094 1.96142 A26 1.84206 -0.00001 0.00000 0.00060 0.00058 1.84264 A27 1.92614 0.00000 0.00000 -0.00040 -0.00042 1.92572 A28 2.26710 0.00000 -0.00001 -0.00007 -0.00008 2.26701 A29 2.08995 0.00000 0.00001 0.00047 0.00050 2.09045 A30 1.82350 0.00000 0.00000 0.00022 0.00031 1.82381 A31 2.13963 -0.00001 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2.11946 A50 2.08667 0.00000 -0.00001 -0.00006 -0.00007 2.08660 A51 2.07685 0.00001 0.00001 0.00026 0.00027 2.07713 A52 2.12242 0.00000 0.00000 0.00022 0.00022 2.12264 A53 2.08084 0.00000 0.00001 -0.00006 -0.00005 2.08080 A54 2.07993 0.00000 -0.00001 -0.00016 -0.00018 2.07975 A55 2.03544 0.00001 0.00000 0.00008 0.00010 2.03554 A56 2.13000 0.00000 0.00001 -0.00013 -0.00013 2.12987 A57 2.11775 0.00000 -0.00001 0.00004 0.00003 2.11777 A58 2.03582 0.00000 0.00000 -0.00004 -0.00003 2.03579 A59 2.12979 0.00001 0.00000 0.00009 0.00009 2.12988 A60 2.11758 -0.00001 -0.00001 -0.00005 -0.00006 2.11752 A61 2.12183 0.00000 0.00000 0.00011 0.00011 2.12194 A62 2.08021 -0.00001 -0.00001 -0.00007 -0.00008 2.08012 A63 2.08115 0.00000 0.00001 -0.00004 -0.00002 2.08112 A64 2.11975 0.00001 0.00000 -0.00008 -0.00008 2.11966 A65 2.07712 0.00000 0.00001 -0.00001 0.00000 2.07711 A66 2.08632 0.00000 -0.00001 0.00009 0.00009 2.08641 A67 2.05950 -0.00001 0.00000 0.00003 0.00003 2.05953 A68 2.09754 0.00000 0.00001 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0.00000 0.00000 -0.00012 -0.00012 2.10314 A88 2.11684 -0.00001 -0.00001 -0.00008 -0.00008 2.11676 A89 2.06808 0.00000 0.00000 0.00018 0.00019 2.06827 A90 2.09826 0.00001 0.00000 -0.00011 -0.00011 2.09816 A91 1.87097 -0.00018 0.00001 0.00132 0.00133 1.87229 D1 0.00376 0.00000 0.00000 -0.00464 -0.00464 -0.00088 D2 -3.12634 0.00000 -0.00001 -0.00583 -0.00584 -3.13217 D3 3.12717 -0.00001 0.00000 -0.00225 -0.00225 3.12492 D4 -0.00293 0.00000 -0.00001 -0.00344 -0.00345 -0.00638 D5 -0.02411 0.00000 -0.00001 0.00026 0.00025 -0.02386 D6 3.11143 -0.00001 -0.00001 0.00326 0.00324 3.11467 D7 3.13570 0.00000 -0.00001 -0.00213 -0.00214 3.13356 D8 -0.01195 0.00000 -0.00002 0.00088 0.00086 -0.01109 D9 0.03043 0.00001 0.00001 0.00553 0.00554 0.03597 D10 -3.12847 0.00003 0.00001 0.01481 0.01482 -3.11365 D11 -3.12308 0.00001 0.00002 0.00676 0.00677 -3.11630 D12 0.00121 0.00003 0.00002 0.01603 0.01605 0.01726 D13 0.03847 0.00003 -0.00002 0.07871 0.07869 0.11716 D14 -3.10454 0.00006 -0.00001 0.08010 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0.28325 D33 0.31600 -0.00003 0.00000 -0.03896 -0.03896 0.27703 D34 -2.81938 -0.00003 0.00000 -0.04210 -0.04209 -2.86147 D35 3.14154 -0.00001 0.00001 0.00387 0.00388 -3.13776 D36 0.00122 -0.00004 0.00000 0.00262 0.00262 0.00385 D37 3.14132 0.00001 -0.00001 -0.00617 -0.00618 3.13514 D38 0.01246 0.00003 -0.00002 0.03786 0.03785 0.05031 D39 -0.00153 0.00004 -0.00001 -0.00493 -0.00493 -0.00647 D40 -3.13039 0.00006 -0.00002 0.03910 0.03909 -3.09130 D41 -3.09248 0.00000 0.00003 -0.00252 -0.00250 -3.09498 D42 0.06441 0.00000 -0.00006 -0.00115 -0.00120 0.06320 D43 3.12800 -0.00001 0.00000 0.00539 0.00540 3.13341 D44 0.16424 -0.00003 0.00003 -0.03519 -0.03520 0.12904 D45 -0.01911 -0.00001 0.00000 0.00817 0.00818 -0.01093 D46 -2.98287 -0.00003 0.00003 -0.03241 -0.03243 -3.01530 D47 -3.13637 0.00000 0.00000 -0.00189 -0.00191 -3.13828 D48 0.01088 0.00000 0.00000 -0.00475 -0.00476 0.00613 D49 -0.00047 0.00002 0.00000 0.00063 0.00063 0.00016 D50 3.14105 0.00002 -0.00001 -0.00057 -0.00057 3.14047 D51 -0.00043 0.00000 0.00000 -0.00351 -0.00351 -0.00394 D52 3.14059 0.00000 -0.00001 -0.00291 -0.00292 3.13768 D53 3.14123 0.00000 0.00000 -0.00245 -0.00244 3.13879 D54 -0.00093 0.00000 0.00000 -0.00185 -0.00185 -0.00278 D55 -3.14082 0.00000 0.00000 0.00230 0.00231 -3.13852 D56 0.00027 0.00000 0.00001 0.00209 0.00209 0.00236 D57 0.00069 0.00000 0.00000 0.00101 0.00100 0.00169 D58 -3.14141 0.00000 0.00000 0.00079 0.00079 -3.14062 D59 0.00112 -0.00002 0.00001 0.00488 0.00489 0.00601 D60 3.13009 -0.00004 0.00002 -0.03876 -0.03873 3.09136 D61 -3.13982 -0.00002 0.00001 0.00420 0.00420 -3.13561 D62 -0.01085 -0.00004 0.00002 -0.03945 -0.03941 -0.05026 D63 0.00054 0.00000 0.00000 0.00138 0.00138 0.00192 D64 -3.14118 0.00000 0.00000 0.00055 0.00055 -3.14063 D65 3.14137 0.00000 0.00000 0.00217 0.00217 -3.13964 D66 -0.00034 0.00000 0.00000 0.00134 0.00133 0.00099 D67 0.01820 0.00001 0.00000 -0.00768 -0.00769 0.01051 D68 -3.12770 0.00000 0.00000 -0.00487 -0.00488 -3.13257 D69 2.98178 0.00003 -0.00004 0.03330 0.03324 3.01502 D70 -0.16411 0.00003 -0.00004 0.03611 0.03604 -0.12807 D71 -0.01244 -0.00001 0.00000 0.00516 0.00516 -0.00727 D72 3.12962 0.00000 0.00000 0.00458 0.00458 3.13420 D73 3.13289 -0.00001 0.00000 0.00272 0.00272 3.13561 D74 -0.00823 0.00000 0.00000 0.00215 0.00214 -0.00609 D75 -3.13306 0.00000 0.00000 -0.00299 -0.00299 -3.13606 D76 0.00837 0.00000 0.00000 -0.00329 -0.00329 0.00508 D77 0.00359 0.00000 0.00000 0.00023 0.00023 0.00382 D78 -3.13816 0.00000 0.00000 -0.00007 -0.00006 -3.13823 D79 0.00128 0.00001 0.00000 -0.00039 -0.00039 0.00089 D80 -3.14084 0.00000 0.00000 0.00027 0.00027 -3.14057 D81 0.00690 0.00000 0.00000 -0.00242 -0.00242 0.00448 D82 -3.13759 0.00000 0.00000 -0.00120 -0.00120 -3.13878 D83 -3.13412 0.00001 0.00000 -0.00313 -0.00313 -3.13725 D84 0.00457 0.00001 0.00000 -0.00191 -0.00191 0.00267 D85 -0.00012 0.00000 0.00000 0.00018 0.00018 0.00007 D86 3.14139 0.00000 0.00000 -0.00017 -0.00017 3.14122 D87 -3.14120 0.00000 0.00000 0.00040 0.00040 -3.14080 D88 0.00031 0.00000 0.00000 0.00005 0.00005 0.00036 D89 -0.00027 0.00000 0.00000 -0.00062 -0.00062 -0.00089 D90 3.14148 0.00000 0.00000 -0.00042 -0.00042 3.14107 D91 3.14140 0.00000 0.00000 -0.00027 -0.00027 3.14113 D92 -0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D93 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D94 -3.14141 0.00000 0.00000 0.00067 0.00067 -3.14073 D95 3.14149 0.00000 0.00000 -0.00036 -0.00036 3.14113 D96 0.00002 0.00000 0.00000 0.00047 0.00047 0.00049 D97 0.00205 0.00000 0.00000 -0.00226 -0.00227 -0.00022 D98 -3.14118 0.00000 0.00000 -0.00032 -0.00032 -3.14150 D99 -3.13939 0.00000 0.00000 -0.00197 -0.00197 -3.14136 D100 0.00057 0.00000 0.00000 -0.00002 -0.00003 0.00055 D101 -0.00314 0.00000 0.00000 0.00198 0.00198 -0.00115 D102 3.13924 0.00000 0.00000 0.00148 0.00148 3.14071 D103 3.14009 0.00000 0.00000 0.00004 0.00004 3.14013 D104 -0.00072 0.00000 0.00000 -0.00047 -0.00047 -0.00119 D105 -0.00148 0.00000 0.00000 0.00045 0.00045 -0.00103 D106 -3.14013 0.00000 0.00000 -0.00079 -0.00079 -3.14092 D107 3.13933 0.00000 0.00000 0.00096 0.00096 3.14029 D108 0.00068 0.00000 0.00000 -0.00028 -0.00028 0.00040 D109 0.00969 -0.00001 -0.00004 0.00308 0.00304 0.01273 D110 -3.13086 -0.00001 -0.00005 0.00343 0.00339 -3.12748 D111 3.13664 -0.00001 0.00004 0.00176 0.00180 3.13843 D112 -0.00392 -0.00001 0.00003 0.00211 0.00214 -0.00177 D113 3.13903 -0.00001 -0.00002 0.00045 0.00044 3.13947 D114 -0.00414 -0.00001 -0.00001 0.00092 0.00091 -0.00324 D115 -0.00359 -0.00001 -0.00002 0.00010 0.00009 -0.00350 D116 3.13642 -0.00001 -0.00001 0.00057 0.00056 3.13698 D117 -3.13874 0.00001 0.00000 -0.00081 -0.00081 -3.13955 D118 0.00230 0.00000 0.00000 -0.00061 -0.00061 0.00168 D119 0.00387 0.00000 0.00000 -0.00047 -0.00047 0.00340 D120 -3.13828 0.00000 0.00000 -0.00027 -0.00027 -3.13855 D121 0.00109 0.00001 0.00002 0.00045 0.00046 0.00155 D122 -3.14074 0.00000 0.00001 0.00055 0.00056 -3.14019 D123 -3.13897 0.00001 0.00001 -0.00001 0.00001 -3.13896 D124 0.00238 0.00000 0.00001 0.00009 0.00010 0.00248 D125 -0.00313 -0.00002 -0.00005 0.00028 0.00023 -0.00289 D126 3.13689 -0.00002 -0.00004 0.00074 0.00070 3.13759 D127 0.00125 0.00000 -0.00001 -0.00065 -0.00065 0.00060 D128 -3.14135 0.00000 0.00000 0.00011 0.00010 -3.14125 D129 -3.14009 0.00000 0.00000 -0.00075 -0.00075 -3.14084 D130 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D131 -0.00103 0.00000 -0.00001 0.00028 0.00028 -0.00076 D132 3.13995 0.00000 -0.00001 0.00034 0.00033 3.14029 D133 3.14158 0.00000 -0.00001 -0.00047 -0.00048 3.14109 D134 -0.00062 0.00000 -0.00001 -0.00042 -0.00042 -0.00105 D135 -0.00157 0.00000 0.00001 0.00028 0.00029 -0.00128 D136 3.14059 0.00000 0.00001 0.00008 0.00009 3.14068 D137 3.14063 0.00000 0.00001 0.00022 0.00023 3.14086 D138 -0.00040 0.00000 0.00001 0.00002 0.00003 -0.00037 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.395101 0.001800 NO RMS Displacement 0.059129 0.001200 NO Predicted change in Energy=-3.924646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411769 0.545206 0.000172 2 6 0 -1.324387 -0.853614 -0.041956 3 6 0 -0.064810 -1.459448 -0.127112 4 6 0 1.102879 -0.686578 -0.127077 5 6 0 1.003359 0.710880 -0.096394 6 6 0 -0.254360 1.330595 -0.041189 7 6 0 -2.566025 -1.635903 -0.008138 8 7 0 2.333944 -1.366061 -0.201269 9 6 0 -0.392642 2.792529 -0.029357 10 7 0 -3.775400 -1.116707 -0.067368 11 6 0 -4.643202 -2.189350 -0.000789 12 6 0 -3.918931 -3.403124 0.103041 13 7 0 -2.592576 -3.016547 0.090688 14 7 0 0.637115 3.647796 -0.387614 15 6 0 0.157048 4.939331 -0.270867 16 6 0 -1.177014 4.781809 0.180154 17 7 0 -1.484120 3.440394 0.318131 18 6 0 -6.044695 -2.214521 -0.020907 19 6 0 -6.675957 -3.449603 0.065316 20 6 0 -5.938155 -4.647088 0.170258 21 6 0 -4.546189 -4.647243 0.191216 22 6 0 0.729345 6.191179 -0.502755 23 6 0 -0.077621 7.300553 -0.263986 24 6 0 -1.405868 7.163664 0.188979 25 6 0 -1.969401 5.913492 0.416129 26 6 0 3.378140 -0.929090 0.425142 27 6 0 4.669715 -1.573956 0.322383 28 6 0 4.856485 -2.725042 -0.495453 29 6 0 6.126497 -3.317878 -0.568527 30 6 0 7.187690 -2.786372 0.151810 31 6 0 7.018272 -1.653662 0.964247 32 6 0 5.768457 -1.061849 1.042303 33 8 0 3.853121 -3.264810 -1.200872 34 1 0 -2.383592 1.019641 0.050343 35 1 0 0.053628 -2.536777 -0.188104 36 1 0 1.912710 1.303084 -0.123724 37 1 0 -1.798271 -3.627254 0.189714 38 1 0 1.523239 3.377946 -0.782941 39 1 0 -6.605971 -1.289587 -0.101092 40 1 0 -7.760533 -3.498765 0.052409 41 1 0 -6.468380 -5.592341 0.236003 42 1 0 -3.982731 -5.571865 0.271353 43 1 0 1.751728 6.301369 -0.851328 44 1 0 0.325995 8.294624 -0.431033 45 1 0 -1.997736 8.057221 0.362545 46 1 0 -2.990824 5.801191 0.764013 47 1 0 3.318989 -0.049352 1.079223 48 1 0 6.248210 -4.192861 -1.197937 49 1 0 8.163923 -3.257788 0.083261 50 1 0 7.855078 -1.248652 1.523101 51 1 0 5.616414 -0.184444 1.666526 52 1 0 3.039238 -2.718518 -1.023195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944845 0.0812713 0.0443229 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4719520215 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38259789 A.U. after 12 cycles Convg = 0.7652D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093168 0.000083478 0.000368785 2 6 -0.000219048 0.000055218 -0.000421903 3 6 0.000282607 0.000043236 0.000583145 4 6 0.000234216 -0.000065421 -0.000295854 5 6 -0.000127792 -0.000091178 -0.000006695 6 6 -0.000117044 0.000063296 -0.000254476 7 6 -0.000431403 -0.000227316 -0.000392271 8 7 0.000131220 -0.000096979 0.000068334 9 6 0.000076271 -0.000346727 0.000185280 10 7 0.000414551 0.000051817 -0.000409738 11 6 0.000028096 0.000085466 0.000166113 12 6 -0.000208761 -0.000009599 0.000129381 13 7 -0.000022769 0.000035962 0.000248032 14 7 0.000045280 0.000531504 -0.000136922 15 6 0.000069065 -0.000335663 0.000122582 16 6 -0.000067729 0.000086782 0.000064429 17 7 -0.000165630 0.000174151 -0.000062808 18 6 -0.000005103 -0.000050981 0.000010934 19 6 0.000021872 0.000015512 0.000032941 20 6 -0.000062891 0.000000154 0.000055763 21 6 0.000102531 -0.000089661 -0.000022645 22 6 0.000017619 0.000033745 0.000027744 23 6 0.000035952 -0.000129436 0.000004280 24 6 -0.000009535 0.000041906 -0.000031900 25 6 -0.000020729 0.000080131 0.000024032 26 6 -0.000256648 -0.000018040 0.000107066 27 6 -0.000010368 -0.000140137 0.000079408 28 6 -0.000047996 0.000054824 -0.000144497 29 6 0.000005786 -0.000014972 0.000056158 30 6 0.000002847 -0.000019096 -0.000061300 31 6 0.000072741 0.000009181 0.000045819 32 6 0.000080240 -0.000024344 0.000058202 33 8 -0.000160626 -0.000002394 -0.000150703 34 1 -0.000029290 -0.000059183 -0.000145644 35 1 -0.000277663 -0.000042870 -0.000089834 36 1 0.000007223 0.000023456 0.000157207 37 1 0.000322986 0.000110989 -0.000062171 38 1 0.000031588 -0.000165847 -0.000010626 39 1 0.000028233 -0.000002946 -0.000022538 40 1 0.000009164 0.000007276 0.000020313 41 1 -0.000009181 0.000005063 0.000009860 42 1 -0.000008785 0.000011811 0.000027505 43 1 0.000018347 -0.000004610 -0.000005937 44 1 0.000014395 0.000020178 0.000008549 45 1 -0.000001321 -0.000002639 -0.000000439 46 1 -0.000011059 -0.000005902 0.000011693 47 1 0.000026705 0.000039561 0.000019476 48 1 -0.000008412 0.000021857 -0.000010152 49 1 0.000006963 0.000016140 0.000009087 50 1 0.000020926 -0.000000567 0.000011660 51 1 -0.000023429 0.000000457 -0.000004825 52 1 0.000288957 0.000243359 0.000030099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583145 RMS 0.000146765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000818827 RMS 0.000130421 Search for a local minimum. Step number 45 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 ITU= 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00001 0.00167 0.00303 0.00363 0.01267 Eigenvalues --- 0.01380 0.01662 0.01720 0.01754 0.01793 Eigenvalues --- 0.01844 0.01869 0.01910 0.01920 0.01936 Eigenvalues --- 0.01940 0.01964 0.01989 0.02006 0.02015 Eigenvalues --- 0.02017 0.02023 0.02027 0.02038 0.02052 Eigenvalues --- 0.02058 0.02069 0.02071 0.02073 0.02084 Eigenvalues --- 0.02097 0.02111 0.02113 0.02117 0.02127 Eigenvalues --- 0.02131 0.02152 0.02156 0.02168 0.02171 Eigenvalues --- 0.02212 0.02222 0.02245 0.02496 0.02732 Eigenvalues --- 0.03188 0.03391 0.04274 0.07453 0.13092 Eigenvalues --- 0.13547 0.15178 0.15513 0.15848 0.15952 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16008 0.16020 0.16038 Eigenvalues --- 0.16096 0.16156 0.19644 0.20671 0.21762 Eigenvalues --- 0.21916 0.22008 0.22443 0.22572 0.22704 Eigenvalues --- 0.22725 0.22922 0.23397 0.23533 0.23831 Eigenvalues --- 0.24066 0.24275 0.24528 0.24688 0.24785 Eigenvalues --- 0.24912 0.25035 0.25916 0.27262 0.28794 Eigenvalues --- 0.28976 0.29636 0.32225 0.33382 0.33391 Eigenvalues --- 0.33395 0.33406 0.33414 0.33439 0.33465 Eigenvalues --- 0.33537 0.33562 0.33594 0.33620 0.33647 Eigenvalues --- 0.33668 0.33907 0.34060 0.34288 0.36111 Eigenvalues --- 0.36803 0.36835 0.38210 0.38477 0.40045 Eigenvalues --- 0.40572 0.40646 0.40838 0.41004 0.41481 Eigenvalues --- 0.41672 0.42029 0.42194 0.42594 0.42884 Eigenvalues --- 0.43362 0.43706 0.44252 0.44746 0.44858 Eigenvalues --- 0.45141 0.45584 0.45863 0.46298 0.46549 Eigenvalues --- 0.46726 0.47441 0.47465 0.47576 0.48463 Eigenvalues --- 0.48943 0.49407 0.50085 0.51033 0.53193 Eigenvalues --- 0.57369 0.58629 0.58713 0.70751 0.77178 Eigenvalue 1 is 1.28D-05 Eigenvector: D15 D16 D13 D14 D38 1 -0.45582 -0.44756 -0.44584 -0.43758 -0.20046 D62 D60 D40 D10 D12 1 0.19959 0.19554 -0.19310 -0.07862 -0.06859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 RFO step: Lambda=-1.03421275D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.25109 0.74891 Iteration 1 RMS(Cart)= 0.12992972 RMS(Int)= 0.02849291 Iteration 2 RMS(Cart)= 0.11983845 RMS(Int)= 0.00838311 Iteration 3 RMS(Cart)= 0.02061032 RMS(Int)= 0.00073199 Iteration 4 RMS(Cart)= 0.00039467 RMS(Int)= 0.00071275 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00071275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64974 -0.00024 -0.00023 0.00114 0.00091 2.65065 R2 2.64436 0.00003 -0.00015 -0.00132 -0.00153 2.64283 R3 2.04584 0.00009 0.00020 -0.00007 0.00013 2.04597 R4 2.64617 0.00028 0.00066 -0.00309 -0.00237 2.64380 R5 2.77396 -0.00026 -0.00020 -0.00287 -0.00306 2.77090 R6 2.64617 0.00015 0.00019 0.00144 0.00169 2.64786 R7 2.05136 -0.00010 -0.00032 0.00161 0.00129 2.05265 R8 2.64814 -0.00007 -0.00019 0.00051 0.00032 2.64846 R9 2.66091 0.00016 0.00030 -0.00038 -0.00008 2.66082 R10 2.65165 0.00017 0.00013 0.00145 0.00154 2.65319 R11 2.05135 -0.00007 -0.00013 -0.00019 -0.00032 2.05103 R12 2.77508 -0.00020 -0.00044 0.00215 0.00171 2.77678 R13 2.48961 -0.00027 -0.00024 0.00047 -0.00010 2.48951 R14 2.61620 0.00011 0.00028 -0.00202 -0.00076 2.61544 R15 2.44475 0.00007 0.00010 0.00001 0.00010 2.44486 R16 2.61864 -0.00002 0.00041 0.00082 0.00133 2.61996 R17 2.48684 0.00016 -0.00013 -0.00117 -0.00133 2.48551 R18 2.61034 0.00044 0.00056 -0.00006 -0.00074 2.60959 R19 2.67821 0.00011 0.00008 0.00048 0.00027 2.67849 R20 2.64914 0.00000 0.00006 0.00013 0.00018 2.64932 R21 2.61084 -0.00005 -0.00019 0.00077 0.00159 2.61244 R22 2.63822 -0.00002 -0.00003 0.00010 0.00021 2.63843 R23 1.90262 0.00021 0.00016 0.00194 0.00211 1.90473 R24 2.61313 -0.00020 0.00013 0.00170 0.00193 2.61506 R25 1.90321 0.00009 0.00042 0.00030 0.00072 1.90393 R26 2.67779 0.00014 0.00017 -0.00061 -0.00046 2.67732 R27 2.63779 -0.00003 -0.00014 -0.00024 -0.00037 2.63742 R28 2.61353 -0.00001 0.00049 0.00155 0.00193 2.61546 R29 2.64850 0.00001 -0.00004 -0.00033 -0.00037 2.64813 R30 2.62621 0.00010 0.00011 0.00003 0.00000 2.62621 R31 2.05012 0.00001 0.00002 0.00005 0.00007 2.05019 R32 2.66534 0.00001 0.00003 -0.00003 -0.00014 2.66521 R33 2.05180 -0.00001 -0.00002 0.00004 0.00002 2.05182 R34 2.63073 0.00001 0.00004 -0.00032 -0.00029 2.63045 R35 2.05187 0.00001 0.00003 0.00009 0.00012 2.05198 R36 2.05175 0.00002 0.00004 0.00006 0.00009 2.05185 R37 2.63135 -0.00002 0.00001 0.00034 0.00035 2.63170 R38 2.05182 0.00002 0.00004 0.00002 0.00006 2.05188 R39 2.66455 0.00008 0.00005 -0.00045 -0.00042 2.66414 R40 2.05189 -0.00001 -0.00001 0.00012 0.00011 2.05200 R41 2.62672 0.00006 0.00018 0.00026 0.00042 2.62714 R42 2.05179 0.00000 0.00001 0.00006 0.00007 2.05186 R43 2.05010 0.00001 0.00003 0.00011 0.00014 2.05024 R44 2.73494 0.00015 0.00029 -0.00106 -0.00078 2.73416 R45 2.07462 0.00001 -0.00006 0.00001 -0.00005 2.07457 R46 2.69161 -0.00039 -0.00028 0.00078 0.00050 2.69211 R47 2.66429 0.00008 0.00017 0.00014 0.00030 2.66460 R48 2.65217 0.00000 0.00005 0.00045 0.00050 2.65267 R49 2.53231 -0.00027 -0.00007 0.00096 0.00089 2.53320 R50 2.62360 0.00002 0.00002 0.00008 0.00011 2.62371 R51 2.04978 -0.00002 -0.00005 0.00002 -0.00004 2.04974 R52 2.65356 0.00000 -0.00003 -0.00019 -0.00022 2.65334 R53 2.05274 0.00001 0.00003 0.00012 0.00015 2.05289 R54 2.61737 0.00011 0.00009 -0.00025 -0.00016 2.61721 R55 2.04980 0.00001 0.00002 0.00009 0.00011 2.04991 R56 2.05504 0.00001 0.00001 0.00009 0.00010 2.05514 R57 1.88254 -0.00020 0.00010 0.00021 0.00032 1.88286 A1 2.10306 -0.00018 -0.00052 -0.00165 -0.00218 2.10088 A2 2.08807 0.00021 0.00052 -0.00070 -0.00017 2.08790 A3 2.09195 -0.00003 -0.00003 0.00234 0.00232 2.09426 A4 2.08231 0.00024 0.00020 0.00148 0.00176 2.08406 A5 2.06945 0.00043 0.00037 0.00534 0.00563 2.07508 A6 2.13138 -0.00067 -0.00058 -0.00692 -0.00757 2.12382 A7 2.10749 -0.00007 0.00020 -0.00032 -0.00038 2.10711 A8 2.13050 -0.00024 -0.00042 -0.00346 -0.00436 2.12614 A9 2.04517 0.00031 0.00015 0.00419 0.00385 2.04903 A10 2.08425 -0.00019 -0.00046 -0.00026 -0.00062 2.08363 A11 2.05185 0.00007 0.00047 -0.00116 -0.00073 2.05112 A12 2.14655 0.00012 0.00005 0.00132 0.00132 2.14787 A13 2.10011 0.00017 0.00015 -0.00111 -0.00097 2.09914 A14 2.07601 -0.00023 0.00031 0.00557 0.00589 2.08190 A15 2.10704 0.00006 -0.00044 -0.00450 -0.00493 2.10211 A16 2.08823 0.00003 0.00049 0.00132 0.00174 2.08997 A17 2.07216 0.00006 0.00139 0.00011 0.00154 2.07370 A18 2.12279 -0.00009 -0.00190 -0.00142 -0.00328 2.11951 A19 2.17172 0.00050 0.00045 0.00479 0.00435 2.17607 A20 2.15236 -0.00082 -0.00070 -0.00722 -0.00881 2.14355 A21 1.95910 0.00032 0.00025 0.00242 0.00443 1.96353 A22 2.11432 0.00005 0.00003 0.00053 0.00056 2.11488 A23 2.14406 -0.00008 -0.00196 -0.00290 -0.00493 2.13913 A24 2.17771 0.00002 0.00125 0.00222 0.00339 2.18110 A25 1.96142 0.00005 0.00070 0.00068 0.00154 1.96295 A26 1.84264 -0.00034 -0.00043 -0.00178 -0.00252 1.84012 A27 1.92572 0.00018 0.00031 0.00037 0.00035 1.92607 A28 2.26701 -0.00002 0.00006 0.00008 0.00010 2.26711 A29 2.09045 -0.00016 -0.00037 -0.00045 -0.00045 2.09000 A30 1.82381 -0.00015 -0.00023 0.00019 0.00164 1.82545 A31 2.13912 0.00015 0.00038 0.00011 -0.00004 2.13908 A32 2.32026 -0.00001 -0.00015 -0.00030 -0.00160 2.31865 A33 1.87349 -0.00001 0.00012 -0.00137 -0.00423 1.86925 A34 2.21030 -0.00024 0.00025 -0.00751 -0.01488 2.19542 A35 2.19787 0.00025 0.00071 -0.00367 -0.01078 2.18709 A36 1.87197 0.00002 -0.00063 -0.00096 -0.00187 1.87010 A37 2.20178 0.00002 -0.00302 -0.00562 -0.00930 2.19248 A38 2.20043 -0.00006 -0.00097 0.00150 -0.00024 2.20019 A39 1.82336 0.00002 0.00026 0.00043 0.00085 1.82421 A40 2.32029 -0.00006 -0.00039 0.00006 -0.00043 2.31986 A41 2.13953 0.00004 0.00012 -0.00049 -0.00042 2.13911 A42 1.92690 0.00002 0.00006 -0.00031 -0.00028 1.92662 A43 2.08990 -0.00003 -0.00011 0.00038 0.00030 2.09020 A44 2.26638 0.00000 0.00005 -0.00007 -0.00002 2.26636 A45 1.84105 -0.00012 -0.00050 0.00011 -0.00043 1.84063 A46 2.05916 0.00003 0.00008 0.00019 0.00027 2.05942 A47 2.09784 -0.00005 -0.00020 0.00007 -0.00012 2.09772 A48 2.12619 0.00002 0.00011 -0.00026 -0.00015 2.12604 A49 2.11946 0.00006 0.00015 0.00009 0.00010 2.11956 A50 2.08660 -0.00001 0.00005 -0.00004 0.00008 2.08668 A51 2.07713 -0.00005 -0.00020 -0.00005 -0.00018 2.07694 A52 2.12264 -0.00006 -0.00017 -0.00008 -0.00024 2.12240 A53 2.08080 0.00003 0.00003 0.00016 0.00020 2.08099 A54 2.07975 0.00003 0.00013 -0.00009 0.00004 2.07979 A55 2.03554 -0.00003 -0.00008 0.00011 0.00032 2.03586 A56 2.12987 0.00004 0.00010 0.00024 0.00020 2.13006 A57 2.11777 -0.00001 -0.00002 -0.00035 -0.00052 2.11726 A58 2.03579 -0.00001 0.00002 0.00033 0.00038 2.03617 A59 2.12988 0.00001 -0.00007 -0.00016 -0.00024 2.12964 A60 2.11752 0.00000 0.00005 -0.00017 -0.00014 2.11738 A61 2.12194 0.00001 -0.00008 0.00005 -0.00003 2.12191 A62 2.08012 -0.00001 0.00006 -0.00008 -0.00001 2.08011 A63 2.08112 0.00001 0.00002 0.00002 0.00004 2.08116 A64 2.11966 0.00002 0.00006 -0.00050 -0.00046 2.11921 A65 2.07711 -0.00001 0.00000 0.00032 0.00033 2.07744 A66 2.08641 -0.00001 -0.00006 0.00018 0.00013 2.08653 A67 2.05953 -0.00002 -0.00002 0.00023 0.00021 2.05974 A68 2.09753 0.00000 0.00000 0.00006 0.00007 2.09760 A69 2.12612 0.00002 0.00002 -0.00029 -0.00028 2.12584 A70 2.13581 -0.00006 -0.00010 -0.00054 -0.00065 2.13516 A71 2.11257 0.00007 0.00018 0.00082 0.00099 2.11356 A72 2.03470 -0.00001 -0.00006 -0.00038 -0.00045 2.03425 A73 2.11517 -0.00034 -0.00032 0.00082 0.00051 2.11568 A74 2.09137 0.00039 0.00049 -0.00117 -0.00068 2.09069 A75 2.07664 -0.00005 -0.00018 0.00035 0.00017 2.07681 A76 2.08280 0.00018 0.00026 -0.00125 -0.00099 2.08181 A77 2.12893 -0.00049 -0.00073 0.00242 0.00169 2.13062 A78 2.07145 0.00031 0.00047 -0.00118 -0.00071 2.07075 A79 2.09780 -0.00008 -0.00013 0.00084 0.00071 2.09851 A80 2.06291 0.00003 0.00009 -0.00075 -0.00067 2.06225 A81 2.12247 0.00004 0.00004 -0.00008 -0.00004 2.12243 A82 2.11389 -0.00002 0.00002 -0.00002 0.00001 2.11390 A83 2.08065 0.00002 0.00005 0.00010 0.00014 2.08079 A84 2.08865 0.00000 -0.00007 -0.00008 -0.00015 2.08850 A85 2.07847 -0.00003 -0.00004 -0.00031 -0.00034 2.07813 A86 2.10157 -0.00001 -0.00005 0.00015 0.00009 2.10166 A87 2.10314 0.00003 0.00009 0.00016 0.00025 2.10339 A88 2.11676 -0.00001 0.00006 0.00038 0.00044 2.11721 A89 2.06827 -0.00002 -0.00014 -0.00031 -0.00045 2.06781 A90 2.09816 0.00003 0.00008 -0.00007 0.00001 2.09817 A91 1.87229 -0.00055 -0.00099 0.00866 0.00767 1.87996 D1 -0.00088 0.00003 0.00347 -0.01836 -0.01492 -0.01580 D2 -3.13217 0.00006 0.00437 -0.00724 -0.00286 -3.13503 D3 3.12492 -0.00003 0.00168 -0.01921 -0.01754 3.10738 D4 -0.00638 0.00000 0.00258 -0.00809 -0.00548 -0.01186 D5 -0.02386 -0.00001 -0.00019 -0.00106 -0.00124 -0.02511 D6 3.11467 -0.00003 -0.00243 0.00345 0.00104 3.11571 D7 3.13356 0.00005 0.00160 -0.00019 0.00141 3.13498 D8 -0.01109 0.00003 -0.00064 0.00433 0.00369 -0.00740 D9 0.03597 -0.00003 -0.00415 0.02367 0.01954 0.05551 D10 -3.11365 0.00002 -0.01110 0.08579 0.07458 -3.03908 D11 -3.11630 -0.00005 -0.00507 0.01222 0.00721 -3.10909 D12 0.01726 0.00000 -0.01202 0.07433 0.06225 0.07951 D13 0.11716 0.00001 -0.05893 0.47582 0.41692 0.53408 D14 -3.02445 0.00002 -0.05998 0.46828 0.40830 -2.61615 D15 -3.01383 0.00003 -0.05801 0.48721 0.42920 -2.58462 D16 0.12775 0.00004 -0.05906 0.47968 0.42059 0.54833 D17 -0.04571 0.00000 0.00152 -0.00943 -0.00787 -0.05358 D18 3.13024 -0.00001 -0.00068 -0.00643 -0.00707 3.12317 D19 3.10353 -0.00004 0.00815 -0.06857 -0.06051 3.04302 D20 -0.00371 -0.00005 0.00595 -0.06558 -0.05971 -0.06341 D21 0.02046 0.00003 0.00183 -0.01031 -0.00849 0.01197 D22 -3.11301 -0.00001 -0.00275 -0.00519 -0.00793 -3.12094 D23 3.12574 0.00004 0.00416 -0.01352 -0.00939 3.11636 D24 -0.00773 0.00000 -0.00041 -0.00841 -0.00883 -0.01656 D25 -2.52767 0.00001 0.00127 -0.01728 -0.01601 -2.54368 D26 0.64960 0.00001 -0.00101 -0.01413 -0.01514 0.63446 D27 0.01398 -0.00003 -0.00249 0.01551 0.01303 0.02702 D28 -3.12446 -0.00001 -0.00019 0.01086 0.01068 -3.11378 D29 -3.13588 0.00001 0.00217 0.01035 0.01252 -3.12336 D30 0.00887 0.00003 0.00447 0.00570 0.01017 0.01904 D31 -2.86144 0.00006 0.03146 0.05559 0.08704 -2.77440 D32 0.28325 0.00012 0.03380 0.05421 0.08804 0.37128 D33 0.27703 0.00004 0.02918 0.06021 0.08937 0.36640 D34 -2.86147 0.00010 0.03152 0.05883 0.09037 -2.77110 D35 -3.13776 -0.00006 -0.00291 0.00903 0.00581 -3.13195 D36 0.00385 -0.00006 -0.00196 0.01583 0.01365 0.01749 D37 3.13514 0.00007 0.00463 -0.01723 -0.01223 3.12291 D38 0.05031 0.00004 -0.02834 0.21650 0.18743 0.23774 D39 -0.00647 0.00008 0.00369 -0.02394 -0.01990 -0.02637 D40 -3.09130 0.00004 -0.02928 0.20979 0.17976 -2.91154 D41 -3.09498 0.00009 0.00187 -0.00834 -0.00647 -3.10145 D42 0.06320 -0.00001 0.00090 -0.00094 -0.00003 0.06317 D43 3.13341 -0.00008 -0.00405 -0.00662 -0.01059 3.12282 D44 0.12904 0.00008 0.02636 0.03172 0.05790 0.18693 D45 -0.01093 -0.00013 -0.00612 -0.00539 -0.01147 -0.02240 D46 -3.01530 0.00003 0.02429 0.03295 0.05701 -2.95829 D47 -3.13828 0.00002 0.00143 0.00592 0.00728 -3.13100 D48 0.00613 0.00007 0.00356 0.00467 0.00820 0.01432 D49 0.00016 0.00002 -0.00047 -0.00199 -0.00238 -0.00222 D50 3.14047 0.00005 0.00043 0.00013 0.00069 3.14116 D51 -0.00394 0.00002 0.00263 -0.01201 -0.00926 -0.01320 D52 3.13768 0.00002 0.00218 -0.00797 -0.00573 3.13195 D53 3.13879 0.00000 0.00183 -0.01388 -0.01197 3.12682 D54 -0.00278 0.00000 0.00139 -0.00984 -0.00844 -0.01122 D55 -3.13852 -0.00001 -0.00173 0.00557 0.00378 -3.13474 D56 0.00236 -0.00002 -0.00157 0.00415 0.00255 0.00490 D57 0.00169 0.00001 -0.00075 0.00786 0.00709 0.00878 D58 -3.14062 0.00001 -0.00059 0.00644 0.00586 -3.13476 D59 0.00601 -0.00006 -0.00366 0.02070 0.01673 0.02274 D60 3.09136 -0.00004 0.02901 -0.21106 -0.18189 2.90947 D61 -3.13561 -0.00005 -0.00315 0.01605 0.01267 -3.12294 D62 -0.05026 -0.00004 0.02952 -0.21572 -0.18595 -0.23621 D63 0.00192 -0.00001 -0.00104 0.00648 0.00545 0.00737 D64 -3.14063 0.00001 -0.00041 0.00337 0.00298 -3.13765 D65 -3.13964 -0.00001 -0.00163 0.01183 0.01011 -3.12953 D66 0.00099 0.00000 -0.00100 0.00872 0.00765 0.00864 D67 0.01051 0.00012 0.00576 0.00358 0.00931 0.01982 D68 -3.13257 0.00007 0.00365 0.00295 0.00661 -3.12597 D69 3.01502 -0.00003 -0.02489 -0.03544 -0.06048 2.95454 D70 -0.12807 -0.00007 -0.02699 -0.03607 -0.06318 -0.19125 D71 -0.00727 -0.00008 -0.00387 -0.00092 -0.00479 -0.01206 D72 3.13420 -0.00006 -0.00343 -0.00115 -0.00457 3.12963 D73 3.13561 -0.00004 -0.00204 -0.00037 -0.00244 3.13317 D74 -0.00609 -0.00002 -0.00160 -0.00060 -0.00223 -0.00832 D75 -3.13606 0.00004 0.00224 0.00019 0.00241 -3.13364 D76 0.00508 0.00004 0.00246 0.00129 0.00373 0.00881 D77 0.00382 -0.00001 -0.00017 -0.00053 -0.00069 0.00313 D78 -3.13823 -0.00001 0.00005 0.00056 0.00063 -3.13760 D79 0.00089 0.00001 0.00029 -0.00224 -0.00193 -0.00103 D80 -3.14057 -0.00001 -0.00020 -0.00198 -0.00217 3.14044 D81 0.00448 0.00003 0.00181 0.00078 0.00260 0.00708 D82 -3.13878 0.00000 0.00090 0.00008 0.00098 -3.13781 D83 -3.13725 0.00005 0.00234 0.00050 0.00286 -3.13439 D84 0.00267 0.00002 0.00143 -0.00020 0.00124 0.00391 D85 0.00007 -0.00001 -0.00014 -0.00324 -0.00338 -0.00331 D86 3.14122 -0.00001 0.00013 -0.00129 -0.00115 3.14007 D87 -3.14080 -0.00001 -0.00030 -0.00180 -0.00212 3.14027 D88 0.00036 0.00000 -0.00004 0.00016 0.00011 0.00047 D89 -0.00089 0.00000 0.00047 0.00011 0.00059 -0.00031 D90 3.14107 0.00000 0.00031 0.00022 0.00053 -3.14159 D91 3.14113 0.00000 0.00020 -0.00184 -0.00163 3.13950 D92 -0.00009 0.00000 0.00005 -0.00173 -0.00169 -0.00178 D93 -0.00010 0.00001 0.00012 -0.00162 -0.00151 -0.00161 D94 -3.14073 -0.00001 -0.00050 0.00147 0.00093 -3.13980 D95 3.14113 0.00001 0.00027 -0.00173 -0.00145 3.13968 D96 0.00049 0.00000 -0.00035 0.00136 0.00099 0.00148 D97 -0.00022 0.00003 0.00170 0.00149 0.00318 0.00296 D98 -3.14150 -0.00001 0.00024 0.00116 0.00140 -3.14010 D99 -3.14136 0.00004 0.00148 0.00040 0.00187 -3.13948 D100 0.00055 0.00000 0.00002 0.00007 0.00009 0.00064 D101 -0.00115 -0.00003 -0.00149 -0.00135 -0.00284 -0.00399 D102 3.14071 -0.00002 -0.00111 -0.00082 -0.00192 3.13879 D103 3.14013 0.00001 -0.00003 -0.00102 -0.00106 3.13907 D104 -0.00119 0.00002 0.00035 -0.00049 -0.00014 -0.00133 D105 -0.00103 0.00000 -0.00034 0.00016 -0.00017 -0.00120 D106 -3.14092 0.00003 0.00059 0.00087 0.00148 -3.13944 D107 3.14029 -0.00001 -0.00072 -0.00037 -0.00109 3.13920 D108 0.00040 0.00001 0.00021 0.00034 0.00056 0.00095 D109 0.01273 -0.00013 -0.00227 0.01332 0.01104 0.02377 D110 -3.12748 -0.00014 -0.00254 0.01157 0.00903 -3.11845 D111 3.13843 -0.00003 -0.00134 0.00623 0.00489 -3.13986 D112 -0.00177 -0.00005 -0.00161 0.00448 0.00288 0.00110 D113 3.13947 -0.00004 -0.00033 -0.00154 -0.00186 3.13761 D114 -0.00324 -0.00009 -0.00068 -0.00444 -0.00512 -0.00836 D115 -0.00350 -0.00003 -0.00007 0.00020 0.00013 -0.00336 D116 3.13698 -0.00007 -0.00042 -0.00271 -0.00313 3.13385 D117 -3.13955 0.00004 0.00061 0.00153 0.00213 -3.13741 D118 0.00168 0.00002 0.00046 0.00113 0.00159 0.00328 D119 0.00340 0.00003 0.00035 -0.00018 0.00017 0.00357 D120 -3.13855 0.00001 0.00020 -0.00058 -0.00038 -3.13893 D121 0.00155 0.00001 -0.00035 0.00008 -0.00027 0.00128 D122 -3.14019 -0.00001 -0.00042 -0.00047 -0.00088 -3.14107 D123 -3.13896 0.00005 0.00000 0.00288 0.00288 -3.13609 D124 0.00248 0.00003 -0.00008 0.00234 0.00226 0.00475 D125 -0.00289 -0.00010 -0.00017 0.00201 0.00184 -0.00105 D126 3.13759 -0.00014 -0.00052 -0.00088 -0.00140 3.13619 D127 0.00060 0.00002 0.00049 -0.00038 0.00011 0.00071 D128 -3.14125 -0.00001 -0.00008 -0.00007 -0.00014 -3.14139 D129 -3.14084 0.00003 0.00056 0.00019 0.00075 -3.14010 D130 0.00049 0.00001 0.00000 0.00050 0.00049 0.00099 D131 -0.00076 -0.00002 -0.00021 0.00039 0.00018 -0.00057 D132 3.14029 -0.00001 -0.00025 0.00063 0.00038 3.14067 D133 3.14109 0.00001 0.00036 0.00008 0.00044 3.14153 D134 -0.00105 0.00001 0.00032 0.00032 0.00063 -0.00042 D135 -0.00128 0.00000 -0.00022 -0.00010 -0.00032 -0.00161 D136 3.14068 0.00002 -0.00007 0.00030 0.00023 3.14091 D137 3.14086 -0.00001 -0.00017 -0.00034 -0.00052 3.14034 D138 -0.00037 0.00001 -0.00002 0.00006 0.00003 -0.00033 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 1.948594 0.001800 NO RMS Displacement 0.255226 0.001200 NO Predicted change in Energy=-8.130501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409358 0.575614 0.001776 2 6 0 -1.343117 -0.824231 -0.057422 3 6 0 -0.095655 -1.449200 -0.160175 4 6 0 1.086134 -0.696744 -0.137643 5 6 0 1.010097 0.701330 -0.075835 6 6 0 -0.238814 1.340547 -0.022389 7 6 0 -2.590958 -1.594004 -0.038271 8 7 0 2.304863 -1.396766 -0.222892 9 6 0 -0.349341 2.805477 0.008107 10 7 0 -3.739276 -1.172527 -0.527392 11 6 0 -4.637236 -2.194284 -0.289336 12 6 0 -3.994034 -3.272733 0.368116 13 7 0 -2.678967 -2.866769 0.498255 14 7 0 0.667764 3.639819 -0.429551 15 6 0 0.220083 4.940910 -0.282151 16 6 0 -1.074237 4.809779 0.278921 17 7 0 -1.394300 3.473634 0.445805 18 6 0 -6.001621 -2.282758 -0.599373 19 6 0 -6.680072 -3.439168 -0.233617 20 6 0 -6.024394 -4.499282 0.426213 21 6 0 -4.669845 -4.436315 0.740566 22 6 0 0.793217 6.181195 -0.566905 23 6 0 0.028755 7.306277 -0.268203 24 6 0 -1.258053 7.195654 0.296972 25 6 0 -1.822652 5.956450 0.576826 26 6 0 3.359259 -0.984379 0.403214 27 6 0 4.636083 -1.656179 0.294607 28 6 0 4.800210 -2.799774 -0.538908 29 6 0 6.058487 -3.417038 -0.617601 30 6 0 7.129245 -2.917185 0.111301 31 6 0 6.981811 -1.792413 0.938714 32 6 0 5.744117 -1.176662 1.022995 33 8 0 3.787092 -3.312783 -1.251219 34 1 0 -2.374333 1.064262 0.049181 35 1 0 -0.002581 -2.521968 -0.302905 36 1 0 1.926143 1.283442 -0.077984 37 1 0 -1.988256 -3.308278 1.084708 38 1 0 1.487987 3.348747 -0.937093 39 1 0 -6.499688 -1.464166 -1.108169 40 1 0 -7.737731 -3.533966 -0.460077 41 1 0 -6.589416 -5.386581 0.695561 42 1 0 -4.169479 -5.256009 1.247198 43 1 0 1.784661 6.271352 -1.000371 44 1 0 0.434544 8.292122 -0.474496 45 1 0 -1.817002 8.100467 0.515722 46 1 0 -2.813123 5.864099 1.009878 47 1 0 3.319530 -0.110060 1.065928 48 1 0 6.163113 -4.286147 -1.258091 49 1 0 8.095787 -3.407644 0.037941 50 1 0 7.825928 -1.411953 1.503900 51 1 0 5.608785 -0.304650 1.658610 52 1 0 2.979144 -2.757866 -1.072250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0939135 0.0813064 0.0444884 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2823.4849075330 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38147446 A.U. after 15 cycles Convg = 0.6541D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924189 0.000025966 0.001941742 2 6 0.001183104 -0.000057532 -0.002507795 3 6 0.001750169 -0.000963297 0.002202611 4 6 0.000638646 0.000458210 -0.000977541 5 6 -0.001148524 -0.000135646 -0.000192008 6 6 0.000811896 0.000004084 -0.001360865 7 6 -0.002951390 -0.001925763 -0.001165687 8 7 -0.000222963 -0.000691120 -0.000288993 9 6 0.000576833 -0.000295928 0.000321102 10 7 0.002321798 0.000781642 -0.001921724 11 6 -0.000961921 0.000139506 0.002100017 12 6 -0.001683997 0.000139476 0.000276820 13 7 0.000249398 0.000958839 0.001218024 14 7 -0.000418052 0.000155424 -0.000019741 15 6 0.000222401 -0.000256044 0.000269464 16 6 0.000076313 0.000241604 0.000271508 17 7 -0.000666764 0.000070624 0.000008142 18 6 0.000264883 -0.000100398 -0.000041669 19 6 0.000073058 -0.000072715 0.000305684 20 6 -0.000360216 0.000229165 -0.000091760 21 6 0.000307600 -0.000168752 -0.000131141 22 6 0.000022249 -0.000122856 -0.000082140 23 6 0.000186913 -0.000050864 0.000024787 24 6 -0.000061306 -0.000036311 0.000077339 25 6 -0.000075193 0.000150691 -0.000012775 26 6 -0.000754871 0.000298978 0.000739235 27 6 0.000270240 -0.000559928 0.000036285 28 6 -0.000718137 0.000334060 -0.000119542 29 6 -0.000192214 -0.000137728 0.000082077 30 6 -0.000002205 -0.000108295 -0.000001211 31 6 0.000076480 0.000072046 0.000047611 32 6 0.000020012 -0.000149431 -0.000073970 33 8 -0.000080699 -0.000245518 -0.000210175 34 1 0.000136780 0.000096423 -0.000556827 35 1 -0.001708543 0.002249225 0.000064196 36 1 0.000047421 -0.000125942 -0.000014895 37 1 0.001819915 -0.001314047 -0.000108150 38 1 0.000307358 0.000132949 -0.000060557 39 1 0.000013962 0.000049998 -0.000042335 40 1 -0.000005623 0.000024076 -0.000013461 41 1 -0.000008760 0.000001162 -0.000033574 42 1 0.000051444 -0.000034976 0.000000106 43 1 -0.000012502 0.000005882 -0.000016698 44 1 0.000010525 0.000030632 0.000050978 45 1 0.000005634 -0.000030675 0.000030820 46 1 0.000029875 -0.000001768 0.000016262 47 1 0.000025925 0.000040026 -0.000002656 48 1 0.000023601 0.000014053 0.000009453 49 1 -0.000054210 -0.000017151 0.000004636 50 1 -0.000021798 0.000005033 0.000028871 51 1 -0.000013051 -0.000035383 -0.000002260 52 1 0.001522694 0.000928295 -0.000077622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951390 RMS 0.000728316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003103494 RMS 0.000556770 Search for a local minimum. Step number 46 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 45 46 DE= 1.12D-03 DEPred=-8.13D-05 R=-1.38D+01 Trust test=-1.38D+01 RLast= 9.52D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 ITU= -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00163 0.00239 0.00346 0.00366 0.01262 Eigenvalues --- 0.01382 0.01643 0.01723 0.01757 0.01796 Eigenvalues --- 0.01849 0.01875 0.01910 0.01920 0.01937 Eigenvalues --- 0.01941 0.01972 0.01993 0.02009 0.02017 Eigenvalues --- 0.02022 0.02028 0.02031 0.02041 0.02052 Eigenvalues --- 0.02060 0.02072 0.02072 0.02084 0.02091 Eigenvalues --- 0.02098 0.02111 0.02113 0.02117 0.02131 Eigenvalues --- 0.02132 0.02153 0.02160 0.02170 0.02186 Eigenvalues --- 0.02214 0.02225 0.02248 0.02484 0.02750 Eigenvalues --- 0.03146 0.03376 0.04277 0.07319 0.13012 Eigenvalues --- 0.13421 0.14786 0.15289 0.15711 0.15896 Eigenvalues --- 0.15968 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16006 0.16020 0.16035 Eigenvalues --- 0.16057 0.16157 0.19683 0.20642 0.21740 Eigenvalues --- 0.21915 0.22000 0.22427 0.22571 0.22689 Eigenvalues --- 0.22731 0.22902 0.23394 0.23533 0.23789 Eigenvalues --- 0.24064 0.24216 0.24507 0.24690 0.24783 Eigenvalues --- 0.24919 0.25014 0.25901 0.27267 0.28108 Eigenvalues --- 0.28907 0.29110 0.32223 0.33381 0.33391 Eigenvalues --- 0.33395 0.33406 0.33414 0.33439 0.33465 Eigenvalues --- 0.33537 0.33553 0.33594 0.33621 0.33647 Eigenvalues --- 0.33668 0.33902 0.34060 0.34287 0.35793 Eigenvalues --- 0.36685 0.36833 0.38206 0.38434 0.40059 Eigenvalues --- 0.40562 0.40647 0.40829 0.41003 0.41443 Eigenvalues --- 0.41641 0.42023 0.42177 0.42547 0.42883 Eigenvalues --- 0.43232 0.43658 0.44256 0.44704 0.44859 Eigenvalues --- 0.45134 0.45560 0.45862 0.46297 0.46548 Eigenvalues --- 0.46725 0.47441 0.47464 0.47519 0.48446 Eigenvalues --- 0.48915 0.49426 0.50067 0.50844 0.53268 Eigenvalues --- 0.57337 0.58382 0.58630 0.70363 0.76780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 RFO step: Lambda=-3.26422941D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.02979 0.12349 0.84672 Iteration 1 RMS(Cart)= 0.12569828 RMS(Int)= 0.03453037 Iteration 2 RMS(Cart)= 0.12114543 RMS(Int)= 0.01219894 Iteration 3 RMS(Cart)= 0.04861363 RMS(Int)= 0.00118122 Iteration 4 RMS(Cart)= 0.00195208 RMS(Int)= 0.00006391 Iteration 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.00006390 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.65065 -0.00091 -0.00114 0.00001 -0.00113 2.64952 R2 2.64283 0.00069 0.00131 -0.00019 0.00113 2.64396 R3 2.04597 0.00016 0.00010 0.00004 0.00014 2.04611 R4 2.64380 0.00043 0.00305 0.00026 0.00331 2.64710 R5 2.77090 0.00091 0.00275 -0.00007 0.00268 2.77358 R6 2.64786 0.00044 -0.00142 0.00002 -0.00141 2.64645 R7 2.05265 -0.00033 -0.00161 -0.00016 -0.00177 2.05088 R8 2.64846 0.00022 -0.00053 -0.00031 -0.00084 2.64762 R9 2.66082 0.00001 0.00042 0.00026 0.00068 2.66151 R10 2.65319 -0.00042 -0.00134 0.00010 -0.00124 2.65195 R11 2.05103 0.00005 0.00017 -0.00003 0.00014 2.05117 R12 2.77678 -0.00088 -0.00216 -0.00040 -0.00256 2.77422 R13 2.48951 -0.00140 -0.00017 -0.00020 -0.00035 2.48916 R14 2.61544 0.00074 0.00106 0.00013 0.00110 2.61654 R15 2.44486 0.00017 0.00001 -0.00003 -0.00002 2.44483 R16 2.61996 -0.00027 -0.00082 -0.00040 -0.00121 2.61876 R17 2.48551 0.00026 0.00114 0.00028 0.00142 2.48693 R18 2.60959 0.00262 0.00136 0.00047 0.00193 2.61153 R19 2.67849 -0.00005 -0.00018 0.00007 -0.00008 2.67840 R20 2.64932 -0.00016 -0.00011 -0.00005 -0.00017 2.64916 R21 2.61244 0.00095 -0.00177 0.00013 -0.00172 2.61071 R22 2.63843 -0.00023 -0.00024 -0.00005 -0.00031 2.63812 R23 1.90473 0.00042 -0.00186 0.00007 -0.00179 1.90293 R24 2.61506 -0.00050 -0.00172 -0.00048 -0.00219 2.61287 R25 1.90393 0.00016 -0.00022 0.00000 -0.00022 1.90371 R26 2.67732 0.00027 0.00064 0.00020 0.00084 2.67816 R27 2.63742 0.00001 0.00020 0.00006 0.00026 2.63768 R28 2.61546 -0.00008 -0.00132 0.00020 -0.00112 2.61434 R29 2.64813 -0.00003 0.00031 -0.00002 0.00029 2.64842 R30 2.62621 0.00022 0.00013 0.00006 0.00020 2.62641 R31 2.05019 0.00000 -0.00004 -0.00003 -0.00007 2.05012 R32 2.66521 -0.00011 0.00017 -0.00006 0.00012 2.66532 R33 2.05182 0.00000 -0.00004 -0.00003 -0.00007 2.05175 R34 2.63045 0.00016 0.00032 0.00000 0.00032 2.63077 R35 2.05198 -0.00002 -0.00008 -0.00003 -0.00012 2.05187 R36 2.05185 0.00001 -0.00005 -0.00001 -0.00006 2.05178 R37 2.63170 -0.00016 -0.00033 -0.00016 -0.00049 2.63121 R38 2.05188 -0.00001 -0.00001 -0.00001 -0.00002 2.05186 R39 2.66414 0.00013 0.00046 0.00008 0.00053 2.66467 R40 2.05200 -0.00005 -0.00012 -0.00004 -0.00016 2.05184 R41 2.62714 0.00002 -0.00021 0.00009 -0.00012 2.62702 R42 2.05186 -0.00004 -0.00006 -0.00003 -0.00009 2.05178 R43 2.05024 -0.00003 -0.00010 -0.00004 -0.00014 2.05010 R44 2.73416 0.00057 0.00108 0.00005 0.00113 2.73529 R45 2.07457 0.00003 -0.00001 0.00010 0.00008 2.07465 R46 2.69211 -0.00082 -0.00081 -0.00023 -0.00104 2.69107 R47 2.66460 -0.00003 -0.00011 -0.00004 -0.00015 2.66445 R48 2.65267 -0.00026 -0.00043 0.00002 -0.00040 2.65227 R49 2.53320 -0.00158 -0.00095 -0.00016 -0.00110 2.53210 R50 2.62371 -0.00008 -0.00008 -0.00006 -0.00014 2.62357 R51 2.04974 0.00000 -0.00003 -0.00002 -0.00005 2.04969 R52 2.65334 0.00015 0.00018 0.00006 0.00024 2.65358 R53 2.05289 -0.00004 -0.00011 -0.00005 -0.00016 2.05272 R54 2.61721 0.00021 0.00026 0.00002 0.00028 2.61749 R55 2.04991 -0.00002 -0.00008 -0.00002 -0.00010 2.04981 R56 2.05514 -0.00002 -0.00008 -0.00002 -0.00010 2.05503 R57 1.88286 -0.00098 -0.00019 -0.00020 -0.00039 1.88247 A1 2.10088 -0.00053 0.00153 -0.00032 0.00120 2.10208 A2 2.08790 0.00083 0.00076 0.00040 0.00116 2.08906 A3 2.09426 -0.00031 -0.00228 -0.00011 -0.00239 2.09187 A4 2.08406 0.00105 -0.00148 0.00076 -0.00073 2.08334 A5 2.07508 0.00164 -0.00505 0.00053 -0.00451 2.07057 A6 2.12382 -0.00269 0.00669 -0.00130 0.00540 2.12921 A7 2.10711 -0.00066 0.00059 -0.00079 -0.00018 2.10692 A8 2.12614 -0.00148 0.00375 -0.00105 0.00276 2.12890 A9 2.04903 0.00217 -0.00357 0.00179 -0.00173 2.04729 A10 2.08363 -0.00032 0.00008 0.00015 0.00022 2.08385 A11 2.05112 -0.00005 0.00124 0.00178 0.00303 2.05415 A12 2.14787 0.00036 -0.00122 -0.00203 -0.00325 2.14462 A13 2.09914 0.00059 0.00111 0.00040 0.00151 2.10065 A14 2.08190 -0.00031 -0.00537 -0.00099 -0.00635 2.07555 A15 2.10211 -0.00028 0.00428 0.00058 0.00487 2.10698 A16 2.08997 -0.00012 -0.00113 -0.00023 -0.00136 2.08861 A17 2.07370 0.00043 0.00008 0.00062 0.00070 2.07440 A18 2.11951 -0.00031 0.00104 -0.00040 0.00064 2.12015 A19 2.17607 0.00217 -0.00371 0.00089 -0.00274 2.17334 A20 2.14355 -0.00310 0.00775 -0.00144 0.00640 2.14995 A21 1.96353 0.00093 -0.00402 0.00055 -0.00363 1.95990 A22 2.11488 0.00000 -0.00051 -0.00214 -0.00265 2.11223 A23 2.13913 -0.00027 0.00257 -0.00033 0.00224 2.14137 A24 2.18110 -0.00007 -0.00188 0.00018 -0.00171 2.17939 A25 1.96295 0.00035 -0.00070 0.00015 -0.00053 1.96242 A26 1.84012 -0.00080 0.00196 -0.00050 0.00148 1.84159 A27 1.92607 0.00040 0.00001 0.00027 0.00031 1.92638 A28 2.26711 -0.00016 -0.00003 -0.00016 -0.00018 2.26694 A29 2.09000 -0.00024 0.00001 -0.00011 -0.00013 2.08987 A30 1.82545 -0.00050 -0.00185 -0.00008 -0.00208 1.82336 A31 2.13908 0.00030 0.00047 0.00003 0.00055 2.13963 A32 2.31865 0.00020 0.00139 0.00005 0.00154 2.32019 A33 1.86925 -0.00003 0.00424 -0.00020 0.00429 1.87354 A34 2.19542 -0.00129 0.01472 -0.00128 0.01409 2.20952 A35 2.18709 0.00146 0.01127 0.00072 0.01265 2.19974 A36 1.87010 -0.00002 0.00111 0.00024 0.00132 1.87143 A37 2.19248 0.00013 0.00561 0.00062 0.00618 2.19866 A38 2.20019 -0.00009 -0.00087 0.00047 -0.00045 2.19974 A39 1.82421 -0.00001 -0.00052 -0.00013 -0.00064 1.82357 A40 2.31986 -0.00010 -0.00002 0.00004 0.00002 2.31988 A41 2.13911 0.00011 0.00054 0.00008 0.00062 2.13973 A42 1.92662 0.00016 0.00034 0.00010 0.00044 1.92706 A43 2.09020 -0.00009 -0.00042 -0.00006 -0.00047 2.08973 A44 2.26636 -0.00007 0.00008 -0.00004 0.00003 2.26639 A45 1.84063 -0.00047 -0.00015 -0.00038 -0.00054 1.84009 A46 2.05942 0.00007 -0.00016 0.00008 -0.00008 2.05934 A47 2.09772 -0.00007 -0.00010 -0.00004 -0.00014 2.09758 A48 2.12604 0.00000 0.00027 -0.00004 0.00023 2.12627 A49 2.11956 0.00006 0.00007 0.00001 0.00009 2.11965 A50 2.08668 -0.00003 -0.00002 -0.00008 -0.00011 2.08657 A51 2.07694 -0.00003 -0.00005 0.00007 0.00001 2.07696 A52 2.12240 -0.00015 0.00004 -0.00007 -0.00002 2.12238 A53 2.08099 0.00005 -0.00015 0.00013 -0.00002 2.08098 A54 2.07979 0.00010 0.00011 -0.00007 0.00004 2.07983 A55 2.03586 -0.00005 -0.00039 0.00006 -0.00036 2.03550 A56 2.13006 -0.00002 -0.00008 -0.00001 -0.00008 2.12999 A57 2.11726 0.00007 0.00048 -0.00005 0.00044 2.11769 A58 2.03617 -0.00007 -0.00034 -0.00005 -0.00039 2.03578 A59 2.12964 0.00005 0.00016 0.00012 0.00028 2.12992 A60 2.11738 0.00001 0.00019 -0.00008 0.00011 2.11749 A61 2.12191 0.00000 -0.00007 0.00001 -0.00006 2.12185 A62 2.08011 -0.00002 0.00008 -0.00015 -0.00007 2.08004 A63 2.08116 0.00002 -0.00002 0.00014 0.00012 2.08129 A64 2.11921 0.00011 0.00051 0.00009 0.00060 2.11981 A65 2.07744 -0.00005 -0.00032 -0.00002 -0.00034 2.07710 A66 2.08653 -0.00006 -0.00019 -0.00007 -0.00026 2.08627 A67 2.05974 -0.00006 -0.00022 -0.00007 -0.00030 2.05944 A68 2.09760 0.00001 -0.00006 -0.00002 -0.00008 2.09752 A69 2.12584 0.00005 0.00029 0.00009 0.00038 2.12622 A70 2.13516 0.00039 0.00051 0.00005 0.00056 2.13572 A71 2.11356 -0.00016 -0.00076 -0.00079 -0.00154 2.11201 A72 2.03425 -0.00023 0.00037 0.00066 0.00104 2.03529 A73 2.11568 -0.00045 -0.00085 -0.00036 -0.00121 2.11447 A74 2.09069 0.00061 0.00122 0.00017 0.00139 2.09208 A75 2.07681 -0.00017 -0.00037 0.00019 -0.00018 2.07664 A76 2.08181 0.00064 0.00125 -0.00001 0.00124 2.08305 A77 2.13062 -0.00123 -0.00246 0.00008 -0.00238 2.12823 A78 2.07075 0.00059 0.00122 -0.00007 0.00115 2.07190 A79 2.09851 -0.00031 -0.00083 -0.00008 -0.00091 2.09760 A80 2.06225 0.00018 0.00075 0.00015 0.00089 2.06314 A81 2.12243 0.00013 0.00009 -0.00007 0.00002 2.12245 A82 2.11390 -0.00006 0.00002 0.00005 0.00007 2.11397 A83 2.08079 -0.00001 -0.00009 0.00004 -0.00005 2.08075 A84 2.08850 0.00007 0.00007 -0.00009 -0.00003 2.08847 A85 2.07813 0.00002 0.00029 0.00001 0.00031 2.07844 A86 2.10166 -0.00002 -0.00015 -0.00007 -0.00022 2.10144 A87 2.10339 0.00000 -0.00014 0.00006 -0.00008 2.10330 A88 2.11721 -0.00011 -0.00036 -0.00017 -0.00053 2.11667 A89 2.06781 0.00003 0.00028 0.00010 0.00039 2.06820 A90 2.09817 0.00008 0.00008 0.00007 0.00015 2.09831 A91 1.87996 -0.00277 -0.00856 0.00004 -0.00853 1.87144 D1 -0.01580 0.00041 0.01840 0.00167 0.02008 0.00429 D2 -3.13503 0.00015 0.00771 0.00194 0.00966 -3.12537 D3 3.10738 0.00024 0.01892 -0.00059 0.01834 3.12571 D4 -0.01186 -0.00002 0.00824 -0.00032 0.00792 -0.00394 D5 -0.02511 -0.00011 0.00100 -0.00093 0.00006 -0.02505 D6 3.11571 -0.00011 -0.00375 -0.00304 -0.00680 3.10891 D7 3.13498 0.00004 0.00044 0.00133 0.00177 3.13674 D8 -0.00740 0.00005 -0.00431 -0.00078 -0.00508 -0.01248 D9 0.05551 -0.00040 -0.02365 -0.00028 -0.02393 0.03157 D10 -3.03908 -0.00125 -0.08490 0.00100 -0.08385 -3.12293 D11 -3.10909 -0.00008 -0.01273 -0.00053 -0.01328 -3.12237 D12 0.07951 -0.00092 -0.07399 0.00075 -0.07320 0.00631 D13 0.53408 -0.00122 -0.47112 0.00279 -0.46836 0.06572 D14 -2.61615 -0.00151 -0.46395 0.00377 -0.46017 -3.07631 D15 -2.58462 -0.00153 -0.48201 0.00304 -0.47898 -3.06361 D16 0.54833 -0.00183 -0.47483 0.00402 -0.47079 0.07755 D17 -0.05358 0.00011 0.00936 -0.00183 0.00752 -0.04606 D18 3.12317 0.00014 0.00610 0.00136 0.00745 3.13062 D19 3.04302 0.00082 0.06792 -0.00313 0.06483 3.10785 D20 -0.06341 0.00085 0.06465 0.00007 0.06476 0.00135 D21 0.01197 0.00024 0.01031 0.00260 0.01292 0.02489 D22 -3.12094 0.00008 0.00459 0.00450 0.00909 -3.11186 D23 3.11636 0.00020 0.01381 -0.00070 0.01313 3.12949 D24 -0.01656 0.00003 0.00810 0.00120 0.00930 -0.00726 D25 -2.54368 0.00013 0.01697 0.01516 0.03213 -2.51155 D26 0.63446 0.00018 0.01355 0.01843 0.03198 0.66644 D27 0.02702 -0.00022 -0.01546 -0.00121 -0.01668 0.01034 D28 -3.11378 -0.00022 -0.01058 0.00094 -0.00964 -3.12342 D29 -3.12336 -0.00005 -0.00969 -0.00314 -0.01283 -3.13619 D30 0.01904 -0.00006 -0.00481 -0.00098 -0.00579 0.01324 D31 -2.77440 -0.00018 -0.04887 -0.00782 -0.05670 -2.83110 D32 0.37128 -0.00009 -0.04720 -0.00912 -0.05631 0.31497 D33 0.36640 -0.00018 -0.05371 -0.00996 -0.06368 0.30272 D34 -2.77110 -0.00009 -0.05204 -0.01126 -0.06329 -2.83439 D35 -3.13195 -0.00023 -0.00893 -0.00177 -0.01064 3.14059 D36 0.01749 0.00006 -0.01546 -0.00266 -0.01809 -0.00060 D37 3.12291 0.00009 0.01710 0.00124 0.01830 3.14121 D38 0.23774 -0.00073 -0.21389 0.00409 -0.20965 0.02808 D39 -0.02637 -0.00017 0.02348 0.00212 0.02559 -0.00078 D40 -2.91154 -0.00099 -0.20750 0.00496 -0.20236 -3.11390 D41 -3.10145 0.00043 0.00839 -0.00289 0.00550 -3.09595 D42 0.06317 -0.00001 0.00105 0.00142 0.00247 0.06564 D43 3.12282 0.00003 0.00570 -0.00149 0.00421 3.12703 D44 0.18693 -0.00003 -0.02637 -0.00815 -0.03453 0.15241 D45 -0.02240 -0.00005 0.00420 -0.00034 0.00387 -0.01853 D46 -2.95829 -0.00011 -0.02786 -0.00700 -0.03487 -2.99316 D47 -3.13100 -0.00010 -0.00545 0.00018 -0.00527 -3.13627 D48 0.01432 -0.00001 -0.00393 -0.00099 -0.00492 0.00940 D49 -0.00222 0.00006 0.00177 0.00221 0.00397 0.00175 D50 3.14116 0.00001 -0.00018 0.00163 0.00145 -3.14058 D51 -0.01320 -0.00015 0.01196 -0.00096 0.01101 -0.00219 D52 3.13195 -0.00001 0.00803 -0.00033 0.00774 3.13968 D53 3.12682 -0.00011 0.01368 -0.00045 0.01323 3.14005 D54 -0.01122 0.00004 0.00976 0.00019 0.00996 -0.00126 D55 -3.13474 0.00008 -0.00562 0.00034 -0.00530 -3.14004 D56 0.00490 0.00001 -0.00424 0.00058 -0.00368 0.00123 D57 0.00878 0.00003 -0.00773 -0.00029 -0.00802 0.00076 D58 -3.13476 -0.00004 -0.00635 -0.00005 -0.00639 -3.14116 D59 0.02274 0.00017 -0.02037 -0.00062 -0.02099 0.00175 D60 2.90947 0.00047 0.20926 -0.00382 0.20561 3.11508 D61 -3.12294 0.00000 -0.01585 -0.00135 -0.01723 -3.14017 D62 -0.23621 0.00031 0.21378 -0.00455 0.20937 -0.02684 D63 0.00737 -0.00012 -0.00646 0.00012 -0.00636 0.00101 D64 -3.13765 -0.00007 -0.00336 -0.00032 -0.00370 -3.14135 D65 -3.12953 0.00007 -0.01164 0.00096 -0.01067 -3.14021 D66 0.00864 0.00011 -0.00855 0.00051 -0.00801 0.00062 D67 0.01982 0.00008 -0.00252 0.00147 -0.00105 0.01876 D68 -3.12597 0.00001 -0.00228 0.00094 -0.00133 -3.12730 D69 2.95454 0.00017 0.03053 0.00819 0.03872 2.99326 D70 -0.19125 0.00011 0.03078 0.00767 0.03844 -0.15281 D71 -0.01206 -0.00009 0.00027 -0.00214 -0.00186 -0.01392 D72 3.12963 -0.00006 0.00056 -0.00057 -0.00002 3.12961 D73 3.13317 -0.00004 0.00006 -0.00168 -0.00162 3.13156 D74 -0.00832 0.00000 0.00035 -0.00012 0.00023 -0.00809 D75 -3.13364 0.00007 0.00019 0.00020 0.00039 -3.13325 D76 0.00881 0.00005 -0.00083 0.00031 -0.00052 0.00829 D77 0.00313 0.00000 0.00047 -0.00041 0.00006 0.00320 D78 -3.13760 -0.00003 -0.00055 -0.00029 -0.00085 -3.13845 D79 -0.00103 0.00007 0.00220 0.00195 0.00415 0.00311 D80 3.14044 0.00003 0.00188 0.00018 0.00206 -3.14068 D81 0.00708 0.00002 -0.00047 0.00026 -0.00021 0.00687 D82 -3.13781 -0.00001 0.00007 -0.00066 -0.00059 -3.13840 D83 -3.13439 0.00006 -0.00013 0.00217 0.00204 -3.13235 D84 0.00391 0.00003 0.00041 0.00125 0.00166 0.00557 D85 -0.00331 0.00000 0.00312 0.00009 0.00321 -0.00010 D86 3.14007 -0.00005 0.00126 0.00003 0.00130 3.14137 D87 3.14027 0.00006 0.00172 -0.00015 0.00156 -3.14136 D88 0.00047 0.00001 -0.00014 -0.00021 -0.00036 0.00011 D89 -0.00031 -0.00009 -0.00004 0.00022 0.00018 -0.00013 D90 -3.14159 0.00000 -0.00016 0.00009 -0.00005 3.14154 D91 3.13950 -0.00004 0.00181 0.00028 0.00209 3.14159 D92 -0.00178 0.00005 0.00170 0.00015 0.00185 0.00007 D93 -0.00161 0.00015 0.00160 -0.00032 0.00129 -0.00032 D94 -3.13980 0.00010 -0.00147 0.00012 -0.00135 -3.14115 D95 3.13968 0.00006 0.00172 -0.00019 0.00153 3.14121 D96 0.00148 0.00001 -0.00136 0.00025 -0.00111 0.00037 D97 0.00296 -0.00001 -0.00117 0.00079 -0.00037 0.00259 D98 -3.14010 -0.00002 -0.00108 -0.00012 -0.00121 -3.14131 D99 -3.13948 0.00002 -0.00015 0.00068 0.00053 -3.13895 D100 0.00064 0.00001 -0.00007 -0.00024 -0.00030 0.00033 D101 -0.00399 0.00002 0.00108 -0.00067 0.00040 -0.00359 D102 3.13879 0.00001 0.00062 -0.00011 0.00051 3.13929 D103 3.13907 0.00003 0.00100 0.00024 0.00124 3.14031 D104 -0.00133 0.00002 0.00053 0.00080 0.00134 0.00001 D105 -0.00120 -0.00003 -0.00022 0.00012 -0.00010 -0.00130 D106 -3.13944 0.00000 -0.00076 0.00106 0.00029 -3.13915 D107 3.13920 -0.00002 0.00024 -0.00045 -0.00020 3.13899 D108 0.00095 0.00001 -0.00030 0.00049 0.00019 0.00114 D109 0.02377 -0.00043 -0.01328 0.00062 -0.01266 0.01111 D110 -3.11845 -0.00045 -0.01163 0.00078 -0.01085 -3.12930 D111 -3.13986 -0.00002 -0.00627 -0.00353 -0.00979 3.13353 D112 0.00110 -0.00003 -0.00461 -0.00337 -0.00798 -0.00688 D113 3.13761 -0.00008 0.00144 -0.00059 0.00085 3.13845 D114 -0.00836 -0.00005 0.00420 -0.00041 0.00380 -0.00456 D115 -0.00336 -0.00007 -0.00020 -0.00075 -0.00095 -0.00431 D116 3.13385 -0.00004 0.00256 -0.00056 0.00200 3.13585 D117 -3.13741 0.00003 -0.00139 0.00064 -0.00074 -3.13815 D118 0.00328 0.00002 -0.00103 -0.00002 -0.00105 0.00223 D119 0.00357 0.00002 0.00023 0.00080 0.00103 0.00460 D120 -3.13893 0.00001 0.00059 0.00013 0.00072 -3.13821 D121 0.00128 0.00005 -0.00013 0.00032 0.00019 0.00148 D122 -3.14107 0.00002 0.00038 0.00025 0.00064 -3.14043 D123 -3.13609 0.00003 -0.00280 0.00014 -0.00265 -3.13874 D124 0.00475 0.00000 -0.00228 0.00007 -0.00221 0.00254 D125 -0.00105 -0.00026 -0.00198 -0.00132 -0.00330 -0.00436 D126 3.13619 -0.00023 0.00077 -0.00114 -0.00037 3.13582 D127 0.00071 0.00001 0.00045 0.00007 0.00052 0.00123 D128 -3.14139 -0.00002 0.00005 0.00004 0.00010 -3.14129 D129 -3.14010 0.00004 -0.00009 0.00015 0.00006 -3.14004 D130 0.00099 0.00001 -0.00048 0.00012 -0.00036 0.00062 D131 -0.00057 -0.00005 -0.00041 -0.00004 -0.00045 -0.00102 D132 3.14067 -0.00002 -0.00065 -0.00011 -0.00076 3.13990 D133 3.14153 -0.00002 -0.00002 -0.00001 -0.00003 3.14151 D134 -0.00042 0.00001 -0.00026 -0.00009 -0.00034 -0.00076 D135 -0.00161 0.00003 0.00007 -0.00041 -0.00034 -0.00195 D136 3.14091 0.00005 -0.00030 0.00027 -0.00003 3.14088 D137 3.14034 0.00001 0.00031 -0.00033 -0.00002 3.14032 D138 -0.00033 0.00002 -0.00006 0.00035 0.00029 -0.00004 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 2.204834 0.001800 NO RMS Displacement 0.284320 0.001200 NO Predicted change in Energy=-1.578642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409161 0.567436 0.018474 2 6 0 -1.342182 -0.832279 -0.027361 3 6 0 -0.091895 -1.457623 -0.116422 4 6 0 1.087150 -0.701939 -0.121884 5 6 0 1.007766 0.696576 -0.093277 6 6 0 -0.240335 1.334974 -0.029324 7 6 0 -2.594050 -1.597782 0.004577 8 7 0 2.309666 -1.396887 -0.200115 9 6 0 -0.353105 2.798666 -0.020916 10 7 0 -3.797186 -1.061599 0.002853 11 6 0 -4.676743 -2.126964 0.037408 12 6 0 -3.966016 -3.352968 0.063094 13 7 0 -2.635617 -2.981322 0.039742 14 7 0 0.680479 3.631296 -0.419457 15 6 0 0.226614 4.932109 -0.302540 16 6 0 -1.091993 4.803545 0.200714 17 7 0 -1.419348 3.468959 0.360866 18 6 0 -6.078535 -2.135363 0.049865 19 6 0 -6.723163 -3.366061 0.088443 20 6 0 -5.998496 -4.575810 0.114388 21 6 0 -4.606510 -4.592780 0.102421 22 6 0 0.811804 6.170674 -0.570446 23 6 0 0.034176 7.297008 -0.314748 24 6 0 -1.277131 7.189234 0.192389 25 6 0 -1.853658 5.951994 0.455820 26 6 0 3.355600 -0.979936 0.437036 27 6 0 4.639967 -1.639347 0.333617 28 6 0 4.815779 -2.783890 -0.495263 29 6 0 6.078762 -3.391426 -0.570361 30 6 0 7.143747 -2.880152 0.158937 31 6 0 6.985060 -1.754304 0.983012 32 6 0 5.742045 -1.148493 1.063338 33 8 0 3.807940 -3.303781 -1.208975 34 1 0 -2.373515 1.056791 0.072412 35 1 0 0.008300 -2.536851 -0.171708 36 1 0 1.925528 1.275200 -0.125971 37 1 0 -1.845664 -3.605082 0.070092 38 1 0 1.538435 3.340304 -0.860009 39 1 0 -6.629765 -1.201177 0.029970 40 1 0 -7.808251 -3.402114 0.099087 41 1 0 -6.538924 -5.517088 0.144363 42 1 0 -4.053026 -5.526661 0.122094 43 1 0 1.822008 6.258469 -0.958690 44 1 0 0.448724 8.281620 -0.508700 45 1 0 -1.845779 8.095229 0.378593 46 1 0 -2.862742 5.862077 0.843897 47 1 0 3.302113 -0.109082 1.103406 48 1 0 6.192116 -4.261388 -1.208159 49 1 0 8.114501 -3.362525 0.088915 50 1 0 7.824778 -1.365517 1.548979 51 1 0 5.598180 -0.275986 1.696300 52 1 0 3.000517 -2.749695 -1.026243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943691 0.0813519 0.0443542 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.6358200137 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38260436 A.U. after 15 cycles Convg = 0.8085D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046322 -0.000065281 0.000135981 2 6 -0.000049265 0.000080644 -0.000072452 3 6 0.000080666 0.000018233 -0.000086764 4 6 0.000077755 -0.000258601 0.000027884 5 6 -0.000104733 0.000112452 -0.000042757 6 6 0.000094043 -0.000115933 -0.000018926 7 6 0.000020014 0.000209402 -0.000057121 8 7 -0.000131423 0.000116092 -0.000012375 9 6 -0.000081048 0.000047341 0.000061715 10 7 0.000035660 -0.000246464 0.000113231 11 6 -0.000064957 0.000162376 -0.000026976 12 6 0.000017223 0.000012124 -0.000041861 13 7 -0.000035767 -0.000165694 0.000094007 14 7 0.000005479 -0.000103896 0.000007318 15 6 0.000040823 0.000180096 -0.000074694 16 6 -0.000102906 -0.000168632 0.000052259 17 7 0.000177793 0.000103285 -0.000076452 18 6 0.000029260 0.000002723 0.000017485 19 6 0.000011102 -0.000011345 0.000007528 20 6 -0.000031276 0.000029107 -0.000020755 21 6 0.000035256 -0.000046110 -0.000019475 22 6 0.000001703 -0.000003331 0.000060170 23 6 -0.000020102 0.000082491 -0.000027906 24 6 -0.000002890 -0.000022777 0.000010249 25 6 0.000016174 -0.000067927 -0.000019139 26 6 -0.000137081 0.000265102 0.000249806 27 6 -0.000001835 -0.000082187 -0.000097782 28 6 0.000009366 -0.000036139 0.000011603 29 6 0.000006794 0.000010350 0.000015410 30 6 -0.000007405 0.000010365 -0.000033674 31 6 -0.000004960 0.000024809 0.000023674 32 6 0.000052449 -0.000064900 -0.000001225 33 8 0.000008696 -0.000029800 0.000061612 34 1 -0.000005577 0.000019368 -0.000003694 35 1 0.000090607 -0.000052257 -0.000033476 36 1 0.000030855 0.000090288 0.000037626 37 1 -0.000081711 0.000079501 -0.000014263 38 1 -0.000028044 -0.000034795 -0.000036755 39 1 -0.000007484 0.000005793 -0.000013872 40 1 -0.000011740 -0.000005569 0.000002700 41 1 -0.000014087 0.000001871 -0.000000097 42 1 0.000005261 0.000006745 0.000000274 43 1 0.000002403 -0.000010427 0.000009427 44 1 -0.000013190 -0.000009585 -0.000017611 45 1 0.000002112 0.000007068 -0.000009854 46 1 -0.000003237 0.000018665 -0.000005978 47 1 0.000076841 -0.000143814 -0.000083796 48 1 -0.000013966 -0.000003940 0.000007501 49 1 0.000011277 -0.000004838 0.000014541 50 1 0.000002118 0.000007572 0.000000014 51 1 -0.000013012 0.000000010 -0.000004520 52 1 0.000072288 0.000050368 -0.000067767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265102 RMS 0.000073815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000257189 RMS 0.000053198 Search for a local minimum. Step number 47 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 46 47 DE= -1.13D-03 DEPred=-1.58D-03 R= 7.16D-01 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4090D-02 3.1511D+00 Trust test= 7.16D-01 RLast= 1.05D+00 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 ITU= 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.00011 0.00225 0.00324 0.00414 0.01117 Eigenvalues --- 0.01346 0.01635 0.01710 0.01747 0.01799 Eigenvalues --- 0.01831 0.01851 0.01905 0.01910 0.01933 Eigenvalues --- 0.01936 0.01959 0.01982 0.02007 0.02011 Eigenvalues --- 0.02017 0.02023 0.02027 0.02033 0.02049 Eigenvalues --- 0.02055 0.02071 0.02075 0.02079 0.02085 Eigenvalues --- 0.02093 0.02108 0.02113 0.02118 0.02128 Eigenvalues --- 0.02131 0.02152 0.02158 0.02169 0.02177 Eigenvalues --- 0.02203 0.02222 0.02228 0.02302 0.02656 Eigenvalues --- 0.03179 0.03641 0.03940 0.07709 0.13215 Eigenvalues --- 0.13687 0.15309 0.15473 0.15880 0.15914 Eigenvalues --- 0.15983 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16021 0.16047 Eigenvalues --- 0.16077 0.16313 0.19325 0.20843 0.21626 Eigenvalues --- 0.21924 0.21986 0.22416 0.22514 0.22589 Eigenvalues --- 0.22787 0.22914 0.23353 0.23560 0.23737 Eigenvalues --- 0.24052 0.24173 0.24408 0.24675 0.24732 Eigenvalues --- 0.24840 0.25061 0.26011 0.27349 0.28497 Eigenvalues --- 0.29762 0.31419 0.32514 0.33381 0.33391 Eigenvalues --- 0.33394 0.33406 0.33415 0.33440 0.33464 Eigenvalues --- 0.33533 0.33580 0.33595 0.33617 0.33647 Eigenvalues --- 0.33669 0.33886 0.34054 0.34308 0.35860 Eigenvalues --- 0.36926 0.37358 0.38202 0.38838 0.39919 Eigenvalues --- 0.40545 0.40642 0.40841 0.41025 0.41332 Eigenvalues --- 0.41618 0.41977 0.42213 0.42446 0.42925 Eigenvalues --- 0.43385 0.43858 0.44446 0.44680 0.44906 Eigenvalues --- 0.45240 0.45845 0.45957 0.46324 0.46445 Eigenvalues --- 0.47057 0.47420 0.47483 0.47525 0.48476 Eigenvalues --- 0.49057 0.49393 0.50143 0.51924 0.53504 Eigenvalues --- 0.57106 0.58636 0.64615 0.73300 0.78533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 RFO step: Lambda=-1.53624556D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.00913 0.02884 0.18526 0.79503 Iteration 1 RMS(Cart)= 0.01241820 RMS(Int)= 0.00006881 Iteration 2 RMS(Cart)= 0.00015790 RMS(Int)= 0.00003409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003409 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64952 -0.00009 0.00000 -0.00012 -0.00011 2.64941 R2 2.64396 0.00007 0.00020 0.00008 0.00028 2.64424 R3 2.04611 0.00001 -0.00005 0.00000 -0.00006 2.04605 R4 2.64710 0.00008 -0.00031 -0.00008 -0.00039 2.64671 R5 2.77358 0.00010 0.00009 -0.00001 0.00008 2.77366 R6 2.64645 -0.00006 -0.00003 0.00010 0.00007 2.64652 R7 2.05088 -0.00003 0.00019 0.00004 0.00022 2.05110 R8 2.64762 0.00005 0.00033 0.00011 0.00044 2.64806 R9 2.66151 -0.00002 -0.00029 -0.00016 -0.00045 2.66106 R10 2.65195 0.00000 -0.00011 -0.00008 -0.00019 2.65176 R11 2.05117 0.00000 0.00004 0.00000 0.00004 2.05121 R12 2.77422 0.00007 0.00044 0.00008 0.00052 2.77474 R13 2.48916 -0.00003 0.00020 -0.00017 0.00005 2.48920 R14 2.61654 0.00009 -0.00006 0.00002 -0.00009 2.61645 R15 2.44483 0.00003 0.00003 0.00001 0.00004 2.44487 R16 2.61876 0.00007 0.00036 -0.00007 0.00029 2.61904 R17 2.48693 -0.00004 -0.00026 -0.00005 -0.00031 2.48661 R18 2.61153 -0.00005 -0.00062 0.00028 -0.00029 2.61124 R19 2.67840 -0.00004 -0.00010 0.00007 -0.00002 2.67838 R20 2.64916 -0.00002 0.00005 -0.00009 -0.00004 2.64912 R21 2.61071 0.00001 -0.00003 0.00015 0.00007 2.61078 R22 2.63812 -0.00001 0.00007 -0.00009 -0.00002 2.63810 R23 1.90293 -0.00007 -0.00008 0.00006 -0.00003 1.90290 R24 2.61287 0.00008 0.00046 -0.00001 0.00044 2.61331 R25 1.90371 -0.00002 -0.00003 -0.00008 -0.00011 1.90359 R26 2.67816 -0.00004 -0.00021 0.00000 -0.00021 2.67795 R27 2.63768 -0.00002 -0.00005 -0.00001 -0.00006 2.63762 R28 2.61434 -0.00008 -0.00024 0.00000 -0.00023 2.61411 R29 2.64842 0.00001 0.00003 -0.00006 -0.00003 2.64839 R30 2.62641 -0.00001 -0.00008 0.00005 -0.00003 2.62638 R31 2.05012 0.00001 0.00003 0.00000 0.00003 2.05015 R32 2.66532 -0.00002 0.00005 -0.00008 -0.00003 2.66529 R33 2.05175 0.00001 0.00004 0.00000 0.00004 2.05179 R34 2.63077 0.00004 0.00000 0.00006 0.00006 2.63083 R35 2.05187 0.00001 0.00003 -0.00001 0.00002 2.05189 R36 2.05178 0.00000 0.00001 -0.00001 0.00000 2.05179 R37 2.63121 0.00006 0.00016 0.00003 0.00019 2.63140 R38 2.05186 0.00000 0.00001 -0.00001 0.00000 2.05186 R39 2.66467 -0.00003 -0.00008 -0.00006 -0.00014 2.66453 R40 2.05184 0.00001 0.00004 0.00000 0.00004 2.05188 R41 2.62702 -0.00003 -0.00010 0.00002 -0.00008 2.62694 R42 2.05178 0.00001 0.00003 -0.00001 0.00002 2.05179 R43 2.05010 0.00001 0.00004 -0.00001 0.00003 2.05013 R44 2.73529 0.00008 -0.00007 0.00000 -0.00008 2.73521 R45 2.07465 -0.00002 -0.00009 -0.00001 -0.00010 2.07456 R46 2.69107 0.00002 0.00025 0.00000 0.00025 2.69133 R47 2.66445 0.00001 0.00003 -0.00003 0.00000 2.66445 R48 2.65227 0.00000 -0.00003 -0.00003 -0.00006 2.65220 R49 2.53210 -0.00008 0.00016 -0.00027 -0.00011 2.53199 R50 2.62357 0.00001 0.00006 -0.00003 0.00003 2.62360 R51 2.04969 0.00001 0.00003 0.00002 0.00004 2.04974 R52 2.65358 -0.00001 -0.00006 0.00004 -0.00001 2.65357 R53 2.05272 0.00002 0.00005 -0.00001 0.00004 2.05277 R54 2.61749 0.00001 -0.00003 -0.00001 -0.00004 2.61745 R55 2.04981 0.00001 0.00002 -0.00001 0.00001 2.04982 R56 2.05503 0.00001 0.00002 0.00001 0.00003 2.05506 R57 1.88247 -0.00001 0.00019 0.00001 0.00020 1.88267 A1 2.10208 0.00008 0.00037 -0.00021 0.00017 2.10225 A2 2.08906 -0.00004 -0.00045 0.00024 -0.00021 2.08885 A3 2.09187 -0.00004 0.00011 -0.00003 0.00008 2.09195 A4 2.08334 -0.00008 -0.00078 0.00026 -0.00052 2.08281 A5 2.07057 -0.00017 -0.00058 0.00051 -0.00007 2.07050 A6 2.12921 0.00025 0.00136 -0.00076 0.00061 2.12982 A7 2.10692 0.00006 0.00077 -0.00006 0.00072 2.10764 A8 2.12890 0.00007 0.00104 -0.00078 0.00028 2.12918 A9 2.04729 -0.00013 -0.00187 0.00083 -0.00102 2.04628 A10 2.08385 0.00000 -0.00010 -0.00014 -0.00025 2.08360 A11 2.05415 -0.00013 -0.00184 -0.00048 -0.00232 2.05182 A12 2.14462 0.00013 0.00204 0.00063 0.00267 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0.00000 -0.00009 0.00004 -0.00005 -0.00135 D106 -3.13915 -0.00003 -0.00112 -0.00016 -0.00128 -3.14043 D107 3.13899 0.00001 0.00051 0.00014 0.00065 3.13965 D108 0.00114 -0.00001 -0.00051 -0.00006 -0.00058 0.00057 D109 0.01111 -0.00011 -0.00046 -0.00010 -0.00056 0.01055 D110 -3.12930 -0.00011 -0.00060 -0.00007 -0.00066 -3.12996 D111 3.13353 0.00010 0.00366 0.00166 0.00532 3.13885 D112 -0.00688 0.00011 0.00353 0.00169 0.00522 -0.00166 D113 3.13845 0.00002 0.00063 -0.00009 0.00053 3.13899 D114 -0.00456 0.00002 0.00047 0.00014 0.00061 -0.00395 D115 -0.00431 0.00002 0.00076 -0.00012 0.00063 -0.00368 D116 3.13585 0.00001 0.00060 0.00011 0.00071 3.13657 D117 -3.13815 -0.00003 -0.00070 -0.00021 -0.00091 -3.13906 D118 0.00223 -0.00001 -0.00002 -0.00007 -0.00009 0.00214 D119 0.00460 -0.00002 -0.00083 -0.00017 -0.00101 0.00359 D120 -3.13821 0.00000 -0.00015 -0.00004 -0.00019 -3.13839 D121 0.00148 -0.00001 -0.00030 0.00031 0.00001 0.00149 D122 -3.14043 -0.00001 -0.00022 0.00016 -0.00006 -3.14049 D123 -3.13874 0.00000 -0.00015 0.00009 -0.00006 -3.13880 D124 0.00254 0.00000 -0.00007 -0.00007 -0.00014 0.00240 D125 -0.00436 0.00002 0.00135 -0.00076 0.00059 -0.00377 D126 3.13582 0.00002 0.00119 -0.00052 0.00067 3.13649 D127 0.00123 0.00000 -0.00011 -0.00021 -0.00032 0.00091 D128 -3.14129 0.00000 -0.00004 -0.00016 -0.00020 -3.14150 D129 -3.14004 0.00000 -0.00019 -0.00005 -0.00025 -3.14029 D130 0.00062 0.00000 -0.00012 0.00000 -0.00013 0.00050 D131 -0.00102 0.00000 0.00005 -0.00009 -0.00003 -0.00106 D132 3.13990 0.00000 0.00013 -0.00004 0.00009 3.14000 D133 3.14151 0.00000 -0.00002 -0.00014 -0.00016 3.14135 D134 -0.00076 0.00000 0.00006 -0.00009 -0.00003 -0.00078 D135 -0.00195 0.00001 0.00043 0.00028 0.00071 -0.00124 D136 3.14088 -0.00001 -0.00027 0.00014 -0.00012 3.14076 D137 3.14032 0.00001 0.00035 0.00023 0.00058 3.14089 D138 -0.00004 -0.00001 -0.00035 0.00010 -0.00025 -0.00030 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.058851 0.001800 NO RMS Displacement 0.012460 0.001200 NO Predicted change in Energy=-8.220898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410994 0.559852 0.010379 2 6 0 -1.335540 -0.839483 -0.031935 3 6 0 -0.081166 -1.456806 -0.116076 4 6 0 1.093578 -0.694371 -0.119139 5 6 0 1.005772 0.703881 -0.090845 6 6 0 -0.246507 1.334453 -0.033527 7 6 0 -2.582933 -1.612345 -0.000222 8 7 0 2.318530 -1.385246 -0.190748 9 6 0 -0.369475 2.797596 -0.024204 10 7 0 -3.789087 -1.082998 -0.009100 11 6 0 -4.662993 -2.152596 0.031436 12 6 0 -3.945607 -3.374498 0.065546 13 7 0 -2.617153 -2.995847 0.041830 14 7 0 0.657544 3.638490 -0.422884 15 6 0 0.194743 4.935991 -0.301527 16 6 0 -1.123242 4.796728 0.200198 17 7 0 -1.440095 3.459600 0.359215 18 6 0 -6.064714 -2.168412 0.042183 19 6 0 -6.702731 -3.402291 0.087800 20 6 0 -5.971554 -4.607883 0.122291 21 6 0 -4.579452 -4.617466 0.111896 22 6 0 0.771163 6.179435 -0.565646 23 6 0 -0.014587 7.299561 -0.306969 24 6 0 -1.325793 7.181018 0.197818 25 6 0 -1.893603 5.938935 0.457127 26 6 0 3.367694 -0.954698 0.431924 27 6 0 4.653821 -1.610573 0.328478 28 6 0 4.828139 -2.767309 -0.483855 29 6 0 6.092864 -3.371136 -0.558923 30 6 0 7.161220 -2.844558 0.154410 31 6 0 7.004260 -1.706425 0.961760 32 6 0 5.759623 -1.103933 1.041582 33 8 0 3.817019 -3.301823 -1.181842 34 1 0 -2.378445 1.043333 0.061146 35 1 0 0.026515 -2.535584 -0.168276 36 1 0 1.919612 1.289043 -0.117083 37 1 0 -1.824160 -3.615415 0.077802 38 1 0 1.516932 3.354727 -0.865220 39 1 0 -6.620966 -1.237350 0.015752 40 1 0 -7.787642 -3.444175 0.097328 41 1 0 -6.507008 -5.551824 0.157692 42 1 0 -4.020984 -5.548212 0.138280 43 1 0 1.780906 6.275521 -0.953124 44 1 0 0.392948 8.287705 -0.497929 45 1 0 -1.901058 8.082410 0.386083 46 1 0 -2.902197 5.840717 0.844508 47 1 0 3.318114 -0.070872 1.081212 48 1 0 6.204692 -4.250515 -1.183985 49 1 0 8.133250 -3.324457 0.084745 50 1 0 7.846571 -1.305579 1.515338 51 1 0 5.617076 -0.222124 1.661851 52 1 0 3.009619 -2.746781 -1.001346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943510 0.0813685 0.0443322 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5189656578 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38260671 A.U. after 10 cycles Convg = 0.9402D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019828 0.000029253 0.000139185 2 6 -0.000126875 0.000035798 -0.000145806 3 6 0.000161741 0.000021673 0.000115405 4 6 0.000009962 0.000084951 0.000003086 5 6 -0.000059505 -0.000062311 -0.000022892 6 6 -0.000035445 0.000038939 -0.000095695 7 6 -0.000076082 -0.000112415 -0.000088973 8 7 0.000086361 -0.000039794 0.000024953 9 6 0.000069891 -0.000123101 0.000088179 10 7 0.000090022 0.000076432 -0.000062484 11 6 -0.000005720 0.000000735 0.000034103 12 6 0.000008914 0.000013964 -0.000015065 13 7 -0.000037054 -0.000031642 0.000141426 14 7 -0.000026443 0.000172140 -0.000039014 15 6 0.000015183 -0.000138730 0.000054568 16 6 -0.000002864 0.000082944 0.000025004 17 7 -0.000092553 0.000022480 -0.000032646 18 6 0.000006659 -0.000019157 0.000002886 19 6 -0.000000219 -0.000007942 0.000003611 20 6 -0.000015894 0.000007234 0.000008635 21 6 0.000006900 -0.000035981 -0.000004916 22 6 0.000003689 0.000000064 -0.000013913 23 6 0.000024829 -0.000063259 0.000007531 24 6 0.000000517 0.000015101 0.000004506 25 6 -0.000007782 0.000044220 -0.000005502 26 6 -0.000020510 -0.000095933 -0.000093366 27 6 -0.000006548 -0.000010456 0.000046042 28 6 0.000029609 0.000030139 -0.000022346 29 6 0.000010686 0.000005168 0.000012984 30 6 -0.000000230 -0.000011972 -0.000005587 31 6 0.000018316 -0.000003311 0.000002427 32 6 0.000013779 0.000013657 0.000011828 33 8 -0.000035749 0.000020004 -0.000047230 34 1 -0.000009753 -0.000020471 -0.000036583 35 1 0.000025274 -0.000089149 -0.000092286 36 1 0.000011773 -0.000037283 0.000037538 37 1 -0.000026040 0.000115773 -0.000033138 38 1 0.000045551 -0.000017334 0.000016739 39 1 0.000004145 0.000002136 -0.000005782 40 1 0.000003069 0.000003918 0.000001983 41 1 -0.000002294 0.000002403 -0.000000134 42 1 0.000002068 0.000001676 0.000000626 43 1 0.000006498 0.000000602 0.000000188 44 1 0.000006081 0.000009467 0.000004408 45 1 -0.000001270 -0.000003562 -0.000000861 46 1 -0.000002399 -0.000006041 0.000004221 47 1 -0.000017017 0.000073450 0.000042079 48 1 0.000002532 0.000008154 -0.000003521 49 1 0.000001775 0.000006977 -0.000000139 50 1 0.000005820 -0.000003475 0.000001732 51 1 -0.000000394 0.000001616 0.000000024 52 1 -0.000043176 -0.000007750 0.000031985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172140 RMS 0.000050152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220268 RMS 0.000034107 Search for a local minimum. Step number 48 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 DE= -2.36D-06 DEPred=-8.22D-06 R= 2.87D-01 Trust test= 2.87D-01 RLast= 3.56D-02 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 ITU= 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.00032 0.00318 0.00568 0.01014 Eigenvalues --- 0.01486 0.01677 0.01708 0.01770 0.01804 Eigenvalues --- 0.01832 0.01852 0.01897 0.01916 0.01929 Eigenvalues --- 0.01941 0.01942 0.01975 0.02006 0.02012 Eigenvalues --- 0.02020 0.02024 0.02029 0.02035 0.02052 Eigenvalues --- 0.02061 0.02071 0.02072 0.02079 0.02088 Eigenvalues --- 0.02099 0.02110 0.02112 0.02120 0.02128 Eigenvalues --- 0.02138 0.02151 0.02157 0.02166 0.02173 Eigenvalues --- 0.02220 0.02225 0.02314 0.02545 0.02834 Eigenvalues --- 0.03380 0.03653 0.04111 0.07407 0.11937 Eigenvalues --- 0.13473 0.14409 0.15437 0.15817 0.15899 Eigenvalues --- 0.15929 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16023 0.16039 Eigenvalues --- 0.16053 0.16096 0.20285 0.21155 0.21631 Eigenvalues --- 0.21847 0.21985 0.22036 0.22514 0.22588 Eigenvalues --- 0.22821 0.22844 0.23226 0.23591 0.23633 Eigenvalues --- 0.23895 0.24114 0.24359 0.24585 0.24706 Eigenvalues --- 0.24862 0.25017 0.25588 0.26377 0.27502 Eigenvalues --- 0.29006 0.31105 0.32566 0.33377 0.33392 Eigenvalues --- 0.33402 0.33404 0.33416 0.33439 0.33459 Eigenvalues --- 0.33523 0.33552 0.33594 0.33623 0.33632 Eigenvalues --- 0.33651 0.33936 0.34065 0.34257 0.35795 Eigenvalues --- 0.36629 0.36890 0.38166 0.38473 0.40333 Eigenvalues --- 0.40521 0.40675 0.40836 0.40963 0.41483 Eigenvalues --- 0.41733 0.41953 0.42141 0.42673 0.42848 Eigenvalues --- 0.43258 0.43728 0.44164 0.44423 0.44842 Eigenvalues --- 0.44966 0.45637 0.45754 0.45897 0.46352 Eigenvalues --- 0.46834 0.47390 0.47457 0.47795 0.48439 Eigenvalues --- 0.48884 0.49948 0.50106 0.50859 0.53469 Eigenvalues --- 0.57469 0.58729 0.66006 0.70376 0.78850 Eigenvalue 1 is 1.48D-05 Eigenvector: D15 D16 D13 D14 D38 1 -0.44882 -0.43942 -0.42895 -0.41955 -0.19874 D40 D62 D60 D25 D46 1 -0.19037 0.18756 0.17793 0.11165 -0.10571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.19129674D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25272 0.22228 0.03668 -0.00343 0.49176 Iteration 1 RMS(Cart)= 0.00531332 RMS(Int)= 0.00003842 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00003712 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64941 -0.00007 0.00008 -0.00019 -0.00011 2.64930 R2 2.64424 0.00000 -0.00015 0.00006 -0.00009 2.64415 R3 2.04605 0.00003 0.00004 0.00005 0.00009 2.04615 R4 2.64671 0.00022 0.00015 0.00037 0.00052 2.64723 R5 2.77366 0.00003 -0.00010 0.00020 0.00010 2.77376 R6 2.64652 -0.00001 -0.00001 0.00000 -0.00001 2.64651 R7 2.05110 -0.00009 -0.00007 -0.00022 -0.00029 2.05081 R8 2.64806 -0.00006 -0.00017 -0.00006 -0.00023 2.64783 R9 2.66106 0.00004 0.00022 0.00007 0.00029 2.66134 R10 2.65176 -0.00003 0.00013 -0.00010 0.00003 2.65179 R11 2.05121 -0.00001 -0.00003 -0.00002 -0.00005 2.05116 R12 2.77474 -0.00011 -0.00017 -0.00019 -0.00036 2.77439 R13 2.48920 -0.00006 0.00004 -0.00013 -0.00007 2.48913 R14 2.61645 0.00010 0.00005 0.00024 0.00023 2.61668 R15 2.44487 -0.00001 0.00000 -0.00001 -0.00001 2.44486 R16 2.61904 -0.00005 0.00005 -0.00007 -0.00002 2.61902 R17 2.48661 0.00008 0.00005 0.00011 0.00016 2.48678 R18 2.61124 0.00005 -0.00007 0.00013 0.00013 2.61137 R19 2.67838 0.00000 -0.00002 -0.00002 -0.00003 2.67835 R20 2.64912 -0.00001 0.00006 -0.00004 0.00002 2.64914 R21 2.61078 -0.00004 -0.00005 0.00000 -0.00011 2.61068 R22 2.63810 0.00000 0.00005 -0.00003 0.00002 2.63811 R23 1.90290 -0.00004 0.00004 -0.00011 -0.00007 1.90283 R24 2.61331 -0.00008 -0.00003 -0.00013 -0.00017 2.61314 R25 1.90359 0.00005 0.00013 0.00006 0.00019 1.90378 R26 2.67795 0.00006 0.00006 0.00008 0.00014 2.67809 R27 2.63762 0.00000 0.00000 -0.00001 -0.00001 2.63761 R28 2.61411 0.00001 0.00014 0.00001 0.00015 2.61426 R29 2.64839 0.00001 0.00002 0.00000 0.00003 2.64841 R30 2.62638 0.00001 -0.00001 0.00003 0.00002 2.62641 R31 2.05015 0.00000 -0.00001 0.00001 0.00001 2.05015 R32 2.66529 0.00000 0.00005 -0.00003 0.00002 2.66531 R33 2.05179 0.00000 -0.00001 0.00000 -0.00002 2.05177 R34 2.63083 0.00001 -0.00005 0.00006 0.00001 2.63083 R35 2.05189 0.00000 0.00001 0.00000 0.00001 2.05189 R36 2.05179 0.00000 0.00001 0.00001 0.00001 2.05180 R37 2.63140 -0.00003 -0.00005 -0.00001 -0.00006 2.63134 R38 2.05186 0.00000 0.00001 0.00001 0.00002 2.05188 R39 2.66453 0.00003 0.00006 0.00003 0.00009 2.66462 R40 2.05188 0.00000 -0.00001 0.00000 -0.00001 2.05187 R41 2.62694 0.00002 0.00004 0.00003 0.00007 2.62701 R42 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R43 2.05013 0.00000 0.00000 0.00000 0.00001 2.05014 R44 2.73521 0.00001 0.00003 0.00016 0.00019 2.73540 R45 2.07456 0.00001 0.00002 0.00000 0.00001 2.07457 R46 2.69133 -0.00006 -0.00008 -0.00008 -0.00015 2.69117 R47 2.66445 0.00003 0.00004 0.00003 0.00007 2.66452 R48 2.65220 0.00002 0.00005 0.00001 0.00006 2.65226 R49 2.53199 0.00005 0.00018 -0.00015 0.00003 2.53202 R50 2.62360 0.00000 0.00002 -0.00002 0.00000 2.62360 R51 2.04974 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D106 -3.14043 0.00001 0.00047 0.00016 0.00063 -3.13980 D107 3.13965 -0.00001 -0.00032 -0.00014 -0.00046 3.13918 D108 0.00057 0.00001 0.00020 0.00006 0.00026 0.00083 D109 0.01055 0.00000 0.00018 -0.00181 -0.00163 0.00892 D110 -3.12996 0.00000 0.00012 -0.00168 -0.00156 -3.13152 D111 3.13885 -0.00006 -0.00211 -0.00125 -0.00336 3.13549 D112 -0.00166 -0.00006 -0.00217 -0.00112 -0.00329 -0.00495 D113 3.13899 -0.00001 -0.00015 0.00022 0.00008 3.13906 D114 -0.00395 -0.00002 -0.00040 0.00018 -0.00022 -0.00417 D115 -0.00368 -0.00001 -0.00008 0.00009 0.00001 -0.00367 D116 3.13657 -0.00002 -0.00033 0.00005 -0.00028 3.13628 D117 -3.13906 0.00001 0.00042 -0.00011 0.00031 -3.13875 D118 0.00214 0.00000 0.00014 -0.00008 0.00006 0.00220 D119 0.00359 0.00001 0.00036 0.00002 0.00038 0.00397 D120 -3.13839 0.00000 0.00008 0.00005 0.00012 -3.13827 D121 0.00149 0.00000 -0.00021 -0.00017 -0.00038 0.00111 D122 -3.14049 0.00000 -0.00013 -0.00014 -0.00028 -3.14076 D123 -3.13880 0.00001 0.00003 -0.00013 -0.00010 -3.13890 D124 0.00240 0.00001 0.00011 -0.00010 0.00001 0.00241 D125 -0.00377 -0.00002 0.00028 0.00019 0.00048 -0.00329 D126 3.13649 -0.00002 0.00003 0.00015 0.00018 3.13667 D127 0.00091 0.00001 0.00024 0.00015 0.00038 0.00129 D128 -3.14150 0.00000 0.00012 -0.00001 0.00011 -3.14138 D129 -3.14029 0.00001 0.00016 0.00011 0.00027 -3.14001 D130 0.00050 0.00000 0.00004 -0.00004 0.00000 0.00050 D131 -0.00106 0.00000 0.00004 -0.00004 0.00000 -0.00106 D132 3.14000 0.00000 -0.00002 -0.00003 -0.00005 3.13995 D133 3.14135 0.00000 0.00015 0.00012 0.00027 -3.14156 D134 -0.00078 0.00000 0.00010 0.00013 0.00023 -0.00056 D135 -0.00124 -0.00001 -0.00034 -0.00005 -0.00038 -0.00162 D136 3.14076 0.00000 -0.00005 -0.00008 -0.00013 3.14063 D137 3.14089 -0.00001 -0.00028 -0.00006 -0.00034 3.14056 D138 -0.00030 0.00000 0.00001 -0.00009 -0.00008 -0.00038 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.030595 0.001800 NO RMS Displacement 0.005312 0.001200 NO Predicted change in Energy=-2.037975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409877 0.563044 0.015912 2 6 0 -1.338900 -0.836444 -0.027115 3 6 0 -0.086288 -1.457775 -0.112587 4 6 0 1.090748 -0.698901 -0.117351 5 6 0 1.007102 0.699501 -0.089925 6 6 0 -0.243092 1.333984 -0.029862 7 6 0 -2.589156 -1.604808 0.003529 8 7 0 2.314090 -1.392723 -0.190938 9 6 0 -0.360487 2.797399 -0.021171 10 7 0 -3.793147 -1.070683 -0.007184 11 6 0 -4.671319 -2.136968 0.030797 12 6 0 -3.958851 -3.361696 0.065871 13 7 0 -2.628919 -2.988290 0.045433 14 7 0 0.668142 3.633370 -0.425970 15 6 0 0.210827 4.932821 -0.305712 16 6 0 -1.104458 4.799937 0.204953 17 7 0 -1.426186 3.464336 0.367667 18 6 0 -6.073125 -2.147410 0.037911 19 6 0 -6.716042 -3.378840 0.081265 20 6 0 -5.989674 -4.587314 0.116950 21 6 0 -4.597595 -4.602250 0.109811 22 6 0 0.790471 6.173281 -0.576680 23 6 0 0.010822 7.297133 -0.315888 24 6 0 -1.297265 7.185044 0.198507 25 6 0 -1.868300 5.945877 0.464787 26 6 0 3.364100 -0.965538 0.432609 27 6 0 4.648824 -1.624267 0.328470 28 6 0 4.819987 -2.781268 -0.484014 29 6 0 6.083252 -3.388117 -0.559856 30 6 0 7.153346 -2.863870 0.152586 31 6 0 6.999542 -1.725449 0.960126 32 6 0 5.756244 -1.120291 1.041030 33 8 0 3.807044 -3.313416 -1.181198 34 1 0 -2.375723 1.049757 0.067389 35 1 0 0.018340 -2.536649 -0.165820 36 1 0 1.922872 1.281443 -0.119191 37 1 0 -1.838571 -3.611059 0.083227 38 1 0 1.522394 3.345160 -0.875548 39 1 0 -6.625651 -1.214153 0.010651 40 1 0 -7.801117 -3.416557 0.088089 41 1 0 -6.528889 -5.529184 0.150482 42 1 0 -4.042759 -5.535153 0.136914 43 1 0 1.798075 6.264348 -0.970912 44 1 0 0.420995 8.283172 -0.511969 45 1 0 -1.867635 8.089197 0.388416 46 1 0 -2.874710 5.852623 0.859025 47 1 0 3.315927 -0.083550 1.084509 48 1 0 6.192651 -4.267839 -1.184834 49 1 0 8.124241 -3.345973 0.082294 50 1 0 7.843203 -1.326494 1.513022 51 1 0 5.616085 -0.238278 1.661553 52 1 0 3.001039 -2.756452 -1.000487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943952 0.0813341 0.0443352 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5255951474 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38261000 A.U. after 10 cycles Convg = 0.4081D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027182 0.000010432 0.000015052 2 6 0.000020351 0.000015990 0.000001860 3 6 0.000033342 0.000009621 -0.000008448 4 6 0.000012844 0.000011003 0.000040378 5 6 -0.000031370 -0.000003988 -0.000031076 6 6 0.000061099 -0.000027214 -0.000012853 7 6 0.000004448 -0.000018403 -0.000011627 8 7 -0.000053416 0.000006107 -0.000002933 9 6 -0.000004837 0.000011720 0.000006078 10 7 0.000011396 0.000001370 0.000023920 11 6 -0.000039221 0.000010961 0.000012718 12 6 -0.000002131 0.000029733 -0.000017585 13 7 0.000009652 -0.000092804 0.000025543 14 7 -0.000014207 -0.000056388 0.000009910 15 6 0.000012131 0.000042786 -0.000011810 16 6 -0.000017060 -0.000024383 0.000004394 17 7 0.000039555 0.000008204 -0.000006196 18 6 0.000014169 0.000010103 -0.000004382 19 6 0.000002422 0.000001459 0.000007544 20 6 -0.000004771 -0.000013236 -0.000011274 21 6 0.000001068 -0.000005956 -0.000006943 22 6 0.000000791 -0.000001649 0.000003076 23 6 -0.000006264 0.000017880 -0.000004230 24 6 0.000010124 -0.000008773 0.000008562 25 6 0.000002762 -0.000017129 -0.000001971 26 6 0.000028219 0.000034743 0.000010083 27 6 -0.000010556 -0.000003549 -0.000023732 28 6 -0.000008668 -0.000002742 0.000018120 29 6 0.000002722 0.000005395 -0.000005080 30 6 -0.000004543 0.000000837 0.000008029 31 6 -0.000010158 -0.000000341 -0.000006007 32 6 -0.000002611 0.000003605 0.000001184 33 8 0.000025941 -0.000006575 0.000017216 34 1 0.000006285 0.000004803 0.000005313 35 1 -0.000043085 -0.000063844 0.000029835 36 1 -0.000000600 0.000020765 -0.000021096 37 1 0.000025656 0.000102328 -0.000024487 38 1 -0.000010666 0.000016976 -0.000002571 39 1 -0.000004508 -0.000002187 0.000000099 40 1 -0.000002776 0.000001617 -0.000006039 41 1 0.000000431 -0.000000032 -0.000002720 42 1 -0.000000338 0.000003068 -0.000003683 43 1 -0.000001648 -0.000000485 0.000000872 44 1 -0.000000666 -0.000003493 -0.000001073 45 1 -0.000000017 0.000002203 -0.000001169 46 1 0.000002232 0.000000709 -0.000003480 47 1 0.000007832 -0.000007505 -0.000006359 48 1 -0.000002787 -0.000004002 0.000002914 49 1 -0.000000229 -0.000002122 0.000000172 50 1 -0.000002229 0.000001076 0.000001035 51 1 -0.000000055 -0.000000620 -0.000002467 52 1 -0.000028873 -0.000018074 -0.000012616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102328 RMS 0.000020295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059412 RMS 0.000015511 Search for a local minimum. Step number 49 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 DE= -3.29D-06 DEPred=-2.04D-06 R= 1.61D+00 SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.4142D-01 4.9051D-02 Trust test= 1.61D+00 RLast= 1.64D-02 DXMaxT set to 8.41D-02 ITU= 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 ITU= 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00031 0.00380 0.00756 0.00978 Eigenvalues --- 0.01406 0.01658 0.01717 0.01737 0.01808 Eigenvalues --- 0.01837 0.01860 0.01894 0.01907 0.01921 Eigenvalues --- 0.01938 0.01944 0.01977 0.02007 0.02016 Eigenvalues --- 0.02021 0.02024 0.02031 0.02041 0.02053 Eigenvalues --- 0.02062 0.02071 0.02074 0.02085 0.02096 Eigenvalues --- 0.02102 0.02109 0.02113 0.02115 0.02136 Eigenvalues --- 0.02142 0.02152 0.02157 0.02169 0.02177 Eigenvalues --- 0.02193 0.02221 0.02232 0.02625 0.02708 Eigenvalues --- 0.03207 0.03476 0.04150 0.07831 0.13225 Eigenvalues --- 0.13878 0.15277 0.15468 0.15872 0.15907 Eigenvalues --- 0.15990 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16007 0.16024 0.16048 Eigenvalues --- 0.16100 0.16312 0.19605 0.21166 0.21843 Eigenvalues --- 0.21920 0.22050 0.22330 0.22502 0.22583 Eigenvalues --- 0.22789 0.23172 0.23232 0.23500 0.23716 Eigenvalues --- 0.24094 0.24348 0.24550 0.24631 0.24778 Eigenvalues --- 0.24981 0.25077 0.25884 0.27245 0.28593 Eigenvalues --- 0.29039 0.30482 0.31603 0.33381 0.33392 Eigenvalues --- 0.33399 0.33405 0.33415 0.33439 0.33463 Eigenvalues --- 0.33537 0.33555 0.33596 0.33627 0.33650 Eigenvalues --- 0.33699 0.33861 0.34057 0.34317 0.35849 Eigenvalues --- 0.36445 0.37109 0.38168 0.38534 0.40202 Eigenvalues --- 0.40465 0.40642 0.40797 0.40940 0.41467 Eigenvalues --- 0.41648 0.41968 0.42204 0.42653 0.42928 Eigenvalues --- 0.43425 0.43734 0.44393 0.44520 0.44869 Eigenvalues --- 0.45196 0.45622 0.45878 0.46242 0.46529 Eigenvalues --- 0.46914 0.47448 0.47469 0.47496 0.48459 Eigenvalues --- 0.48889 0.49369 0.50190 0.51812 0.54054 Eigenvalues --- 0.56568 0.58717 0.61020 0.72086 0.78635 Eigenvalue 1 is 3.23D-07 Eigenvector: D15 D16 D13 D14 D62 1 -0.44750 -0.44351 -0.43993 -0.43594 0.22031 D38 D40 D60 D10 D19 1 -0.21720 -0.21366 0.20954 -0.07789 0.07194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.86320132D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42274 0.40898 0.17531 0.03831 -0.04535 Iteration 1 RMS(Cart)= 0.00936999 RMS(Int)= 0.00005573 Iteration 2 RMS(Cart)= 0.00006700 RMS(Int)= 0.00003405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003405 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64930 -0.00001 0.00012 -0.00012 0.00000 2.64929 R2 2.64415 0.00003 -0.00006 0.00011 0.00005 2.64420 R3 2.04615 -0.00001 -0.00004 0.00001 -0.00003 2.04612 R4 2.64723 -0.00004 -0.00032 0.00014 -0.00018 2.64705 R5 2.77376 -0.00002 -0.00019 0.00015 -0.00004 2.77371 R6 2.64651 -0.00002 0.00006 -0.00006 0.00000 2.64651 R7 2.05081 0.00003 0.00018 -0.00007 0.00011 2.05092 R8 2.64783 0.00005 0.00007 0.00001 0.00007 2.64790 R9 2.66134 -0.00005 -0.00009 -0.00001 -0.00009 2.66125 R10 2.65179 -0.00003 0.00007 -0.00007 0.00000 2.65180 R11 2.05116 0.00001 0.00001 0.00002 0.00003 2.05119 R12 2.77439 0.00000 0.00018 -0.00010 0.00008 2.77446 R13 2.48913 -0.00001 0.00003 -0.00009 -0.00004 2.48909 R14 2.61668 -0.00002 -0.00015 0.00011 -0.00008 2.61659 R15 2.44486 0.00000 0.00001 -0.00001 -0.00001 2.44485 R16 2.61902 0.00000 0.00002 -0.00005 -0.00003 2.61899 R17 2.48678 -0.00002 -0.00009 0.00005 -0.00004 2.48674 R18 2.61137 0.00000 -0.00005 0.00011 0.00012 2.61150 R19 2.67835 0.00000 0.00003 -0.00004 0.00001 2.67836 R20 2.64914 -0.00001 0.00000 -0.00003 -0.00003 2.64911 R21 2.61068 0.00002 0.00011 0.00005 0.00011 2.61079 R22 2.63811 -0.00001 0.00000 -0.00002 -0.00002 2.63809 R23 1.90283 0.00001 0.00013 -0.00006 0.00007 1.90291 R24 2.61314 0.00001 0.00010 -0.00007 0.00003 2.61317 R25 1.90378 -0.00002 -0.00006 -0.00001 -0.00007 1.90371 R26 2.67809 -0.00001 -0.00006 0.00002 -0.00004 2.67805 R27 2.63761 0.00000 0.00000 0.00001 0.00002 2.63763 R28 2.61426 -0.00001 0.00003 -0.00006 -0.00003 2.61423 R29 2.64841 0.00000 -0.00003 0.00002 -0.00001 2.64841 R30 2.62641 -0.00001 -0.00001 0.00000 0.00000 2.62641 R31 2.05015 0.00000 -0.00001 0.00000 -0.00001 2.05015 R32 2.66531 -0.00001 -0.00001 -0.00002 -0.00003 2.66529 R33 2.05177 0.00000 0.00000 0.00000 0.00000 2.05178 R34 2.63083 0.00000 -0.00002 0.00002 -0.00001 2.63083 R35 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05189 R36 2.05180 0.00000 -0.00001 0.00000 -0.00001 2.05179 R37 2.63134 0.00000 0.00002 -0.00001 0.00001 2.63135 R38 2.05188 0.00000 -0.00001 0.00000 -0.00001 2.05187 R39 2.66462 -0.00001 -0.00004 0.00001 -0.00003 2.66459 R40 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R41 2.62701 -0.00001 -0.00001 -0.00002 -0.00003 2.62698 R42 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R43 2.05014 0.00000 0.00000 0.00000 -0.00001 2.05013 R44 2.73540 -0.00004 -0.00012 0.00004 -0.00008 2.73532 R45 2.07457 0.00000 0.00001 0.00000 0.00001 2.07458 R46 2.69117 0.00003 0.00006 -0.00002 0.00005 2.69122 R47 2.66452 -0.00001 -0.00003 0.00000 -0.00003 2.66449 R48 2.65226 0.00000 0.00000 0.00000 -0.00001 2.65225 R49 2.53202 0.00002 0.00003 -0.00003 0.00001 2.53203 R50 2.62360 0.00000 0.00000 -0.00001 -0.00001 2.62359 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-3.13980 -0.00001 -0.00008 -0.00007 -0.00014 -3.13995 D107 3.13918 0.00000 0.00011 0.00002 0.00013 3.13931 D108 0.00083 0.00000 -0.00003 -0.00003 -0.00005 0.00077 D109 0.00892 0.00001 0.00145 -0.00091 0.00053 0.00945 D110 -3.13152 0.00002 0.00135 -0.00075 0.00060 -3.13092 D111 3.13549 0.00001 0.00120 -0.00029 0.00091 3.13640 D112 -0.00495 0.00002 0.00110 -0.00012 0.00098 -0.00397 D113 3.13906 0.00001 -0.00021 0.00029 0.00008 3.13914 D114 -0.00417 0.00002 -0.00018 0.00042 0.00024 -0.00393 D115 -0.00367 0.00000 -0.00011 0.00012 0.00001 -0.00366 D116 3.13628 0.00001 -0.00008 0.00025 0.00017 3.13645 D117 -3.13875 -0.00001 0.00007 -0.00023 -0.00017 -3.13892 D118 0.00220 0.00000 0.00005 -0.00018 -0.00013 0.00207 D119 0.00397 0.00000 -0.00003 -0.00007 -0.00010 0.00387 D120 -3.13827 0.00000 -0.00005 -0.00001 -0.00006 -3.13833 D121 0.00111 0.00000 0.00021 -0.00011 0.00010 0.00121 D122 -3.14076 0.00000 0.00013 -0.00002 0.00011 -3.14065 D123 -3.13890 -0.00001 0.00018 -0.00024 -0.00006 -3.13896 D124 0.00241 -0.00001 0.00010 -0.00015 -0.00005 0.00237 D125 -0.00329 0.00001 -0.00031 0.00022 -0.00010 -0.00339 D126 3.13667 0.00002 -0.00028 0.00035 0.00006 3.13674 D127 0.00129 0.00000 -0.00016 0.00004 -0.00012 0.00117 D128 -3.14138 0.00000 -0.00004 0.00005 0.00001 -3.14137 D129 -3.14001 -0.00001 -0.00008 -0.00005 -0.00013 -3.14014 D130 0.00050 0.00000 0.00004 -0.00005 -0.00001 0.00049 D131 -0.00106 0.00000 0.00001 0.00002 0.00003 -0.00103 D132 3.13995 0.00000 0.00002 0.00001 0.00003 3.13999 D133 -3.14156 0.00000 -0.00011 0.00001 -0.00010 3.14152 D134 -0.00056 0.00000 -0.00010 0.00001 -0.00009 -0.00065 D135 -0.00162 0.00000 0.00008 0.00000 0.00008 -0.00154 D136 3.14063 0.00000 0.00010 -0.00006 0.00005 3.14068 D137 3.14056 0.00000 0.00007 0.00000 0.00007 3.14063 D138 -0.00038 0.00000 0.00009 -0.00005 0.00004 -0.00034 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.068956 0.001800 NO RMS Displacement 0.009374 0.001200 NO Predicted change in Energy=-4.415605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410193 0.564117 0.013840 2 6 0 -1.339271 -0.835352 -0.029846 3 6 0 -0.086933 -1.456933 -0.115939 4 6 0 1.090236 -0.698262 -0.119185 5 6 0 1.006866 0.700167 -0.090301 6 6 0 -0.243234 1.334904 -0.030927 7 6 0 -2.589179 -1.604235 0.000922 8 7 0 2.313443 -1.392171 -0.193235 9 6 0 -0.360566 2.798358 -0.021258 10 7 0 -3.793674 -1.071818 -0.024796 11 6 0 -4.670771 -2.138783 0.020611 12 6 0 -3.957029 -3.362017 0.076110 13 7 0 -2.627404 -2.987117 0.059323 14 7 0 0.668286 3.634727 -0.424605 15 6 0 0.210978 4.934088 -0.303166 16 6 0 -1.104871 4.800680 0.205845 17 7 0 -1.426617 3.464929 0.367167 18 6 0 -6.072563 -2.150978 0.018286 19 6 0 -6.714252 -3.382597 0.073048 20 6 0 -5.986652 -4.589537 0.129155 21 6 0 -4.594544 -4.602723 0.131714 22 6 0 0.790927 6.174864 -0.572071 23 6 0 0.010998 7.298431 -0.310873 24 6 0 -1.297740 7.185779 0.201695 25 6 0 -1.869083 5.946322 0.465885 26 6 0 3.362789 -0.966853 0.432694 27 6 0 4.647520 -1.625418 0.328187 28 6 0 4.819716 -2.779813 -0.487820 29 6 0 6.083033 -3.386541 -0.563714 30 6 0 7.152090 -2.864815 0.152118 31 6 0 6.997214 -1.728985 0.963109 32 6 0 5.753906 -1.123877 1.044034 33 8 0 3.807896 -3.309577 -1.188447 34 1 0 -2.375987 1.050895 0.065344 35 1 0 0.016650 -2.535809 -0.172248 36 1 0 1.922735 1.282057 -0.118080 37 1 0 -1.836350 -3.607597 0.116197 38 1 0 1.523268 3.346984 -0.873009 39 1 0 -6.626069 -1.218899 -0.024747 40 1 0 -7.799304 -3.421610 0.072958 41 1 0 -6.524899 -5.531619 0.171083 42 1 0 -4.038757 -5.534467 0.174501 43 1 0 1.798972 6.266384 -0.965052 44 1 0 0.421415 8.284678 -0.505390 45 1 0 -1.868352 8.089711 0.391924 46 1 0 -2.875953 5.852648 0.858837 47 1 0 3.314008 -0.086452 1.086702 48 1 0 6.193297 -4.264185 -1.191466 49 1 0 8.123027 -3.346807 0.081703 50 1 0 7.840071 -1.331962 1.518610 51 1 0 5.612939 -0.243834 1.667158 52 1 0 3.001528 -2.753285 -1.007359 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943530 0.0813616 0.0443389 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5213856721 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38261456 A.U. after 10 cycles Convg = 0.4030D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015029 0.000011953 0.000051704 2 6 -0.000057696 0.000019542 -0.000040937 3 6 0.000062846 0.000016472 0.000006802 4 6 0.000014494 0.000005796 0.000044980 5 6 -0.000030267 -0.000006952 -0.000035275 6 6 0.000019651 -0.000013918 -0.000020316 7 6 -0.000010672 -0.000029515 -0.000044184 8 7 -0.000011572 0.000001880 0.000003985 9 6 0.000010663 -0.000006325 0.000029089 10 7 0.000024569 0.000010860 0.000016082 11 6 -0.000017858 0.000017931 -0.000006018 12 6 0.000017864 0.000013987 -0.000019501 13 7 -0.000012773 -0.000069686 0.000077734 14 7 -0.000011440 0.000004316 -0.000005039 15 6 0.000009991 -0.000005388 -0.000006720 16 6 -0.000014625 0.000007342 0.000015116 17 7 -0.000004942 0.000007005 -0.000013613 18 6 0.000009490 -0.000001575 -0.000003117 19 6 0.000002674 -0.000001415 0.000004423 20 6 -0.000011374 -0.000002229 -0.000005764 21 6 0.000011107 -0.000018503 -0.000003006 22 6 0.000001316 -0.000002460 0.000005562 23 6 0.000004008 -0.000002988 -0.000001480 24 6 0.000004954 -0.000002084 0.000005380 25 6 0.000002456 0.000000241 -0.000001413 26 6 -0.000005760 -0.000014117 -0.000013418 27 6 -0.000011048 -0.000004794 0.000003072 28 6 0.000003687 0.000002655 -0.000005845 29 6 0.000001728 0.000000738 0.000003984 30 6 -0.000003781 0.000002866 -0.000005809 31 6 0.000004023 -0.000001805 0.000003403 32 6 0.000007436 0.000000240 0.000011228 33 8 -0.000006204 -0.000002636 -0.000001534 34 1 -0.000003624 -0.000003631 -0.000006730 35 1 0.000016457 -0.000070076 -0.000022787 36 1 0.000003083 0.000006745 0.000001820 37 1 -0.000017557 0.000104945 -0.000025119 38 1 0.000014529 0.000000634 0.000008430 39 1 -0.000000834 -0.000000579 -0.000003644 40 1 -0.000001764 0.000001791 -0.000000862 41 1 -0.000002560 0.000001626 -0.000000710 42 1 0.000000205 0.000003292 -0.000000542 43 1 0.000002394 -0.000001669 0.000001173 44 1 0.000000511 0.000000478 -0.000001374 45 1 -0.000000005 -0.000000232 -0.000002192 46 1 -0.000000785 -0.000000058 -0.000000306 47 1 0.000002989 0.000006631 0.000002701 48 1 -0.000002741 -0.000000218 0.000001160 49 1 0.000001923 0.000000508 0.000002636 50 1 0.000001305 -0.000000021 0.000001187 51 1 -0.000002953 0.000000674 -0.000002867 52 1 0.000001511 0.000011723 -0.000001530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104945 RMS 0.000019149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070158 RMS 0.000013705 Search for a local minimum. Step number 50 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 DE= -4.56D-06 DEPred=-4.42D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 1.4142D-01 1.0073D-01 Trust test= 1.03D+00 RLast= 3.36D-02 DXMaxT set to 1.01D-01 ITU= 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 ITU= 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00092 0.00361 0.00470 0.00919 Eigenvalues --- 0.01305 0.01636 0.01704 0.01729 0.01790 Eigenvalues --- 0.01814 0.01853 0.01895 0.01907 0.01919 Eigenvalues --- 0.01938 0.01944 0.01974 0.02002 0.02013 Eigenvalues --- 0.02021 0.02024 0.02031 0.02041 0.02049 Eigenvalues --- 0.02053 0.02066 0.02071 0.02086 0.02089 Eigenvalues --- 0.02096 0.02106 0.02113 0.02115 0.02128 Eigenvalues --- 0.02136 0.02152 0.02158 0.02169 0.02175 Eigenvalues --- 0.02213 0.02226 0.02227 0.02583 0.02652 Eigenvalues --- 0.02988 0.03473 0.04432 0.07213 0.13019 Eigenvalues --- 0.13676 0.15278 0.15541 0.15839 0.15894 Eigenvalues --- 0.15979 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16008 0.16019 0.16034 Eigenvalues --- 0.16052 0.16696 0.19205 0.21039 0.21326 Eigenvalues --- 0.21925 0.21986 0.22159 0.22454 0.22562 Eigenvalues --- 0.22730 0.23159 0.23255 0.23559 0.23709 Eigenvalues --- 0.24072 0.24259 0.24491 0.24609 0.24785 Eigenvalues --- 0.24899 0.25157 0.25909 0.27079 0.28278 Eigenvalues --- 0.28789 0.30009 0.32726 0.33376 0.33392 Eigenvalues --- 0.33398 0.33408 0.33414 0.33439 0.33466 Eigenvalues --- 0.33523 0.33553 0.33587 0.33613 0.33636 Eigenvalues --- 0.33652 0.33917 0.34047 0.34250 0.35770 Eigenvalues --- 0.36707 0.37223 0.38176 0.38434 0.40096 Eigenvalues --- 0.40475 0.40674 0.40811 0.40849 0.41515 Eigenvalues --- 0.41629 0.41965 0.42122 0.42328 0.42880 Eigenvalues --- 0.43350 0.43841 0.44168 0.44618 0.44835 Eigenvalues --- 0.45196 0.45569 0.45874 0.46290 0.46374 Eigenvalues --- 0.46719 0.47433 0.47461 0.47487 0.48449 Eigenvalues --- 0.48804 0.49486 0.50299 0.50581 0.53434 Eigenvalues --- 0.56171 0.57816 0.58932 0.70477 0.75542 Eigenvalue 1 is 6.36D-08 Eigenvector: D15 D16 D13 D14 D62 1 -0.44482 -0.44308 -0.43718 -0.43543 0.22933 D38 D40 D60 D10 D12 1 -0.22188 -0.22033 0.21819 -0.07983 -0.07215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.86871313D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.15782 0.46067 0.24549 0.09739 0.03862 Iteration 1 RMS(Cart)= 0.00359617 RMS(Int)= 0.00003507 Iteration 2 RMS(Cart)= 0.00000973 RMS(Int)= 0.00003447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64929 -0.00003 0.00010 -0.00016 -0.00005 2.64924 R2 2.64420 0.00001 -0.00009 0.00010 0.00001 2.64422 R3 2.04612 0.00001 -0.00001 0.00002 0.00001 2.04613 R4 2.64705 0.00007 -0.00012 0.00016 0.00004 2.64709 R5 2.77371 0.00000 -0.00012 0.00011 0.00000 2.77371 R6 2.64651 -0.00002 0.00005 0.00000 0.00004 2.64655 R7 2.05092 -0.00002 0.00006 -0.00008 -0.00003 2.05089 R8 2.64790 0.00001 0.00000 0.00002 0.00002 2.64792 R9 2.66125 -0.00002 0.00001 -0.00006 -0.00006 2.66119 R10 2.65180 -0.00003 0.00006 -0.00010 -0.00004 2.65175 R11 2.05119 0.00000 -0.00002 0.00002 0.00000 2.05119 R12 2.77446 -0.00003 0.00010 -0.00012 -0.00002 2.77444 R13 2.48909 -0.00002 0.00007 -0.00014 -0.00006 2.48903 R14 2.61659 0.00004 -0.00005 0.00013 0.00003 2.61663 R15 2.44485 0.00000 0.00001 0.00000 0.00001 2.44486 R16 2.61899 -0.00001 0.00004 -0.00005 -0.00001 2.61898 R17 2.48674 0.00001 -0.00004 0.00004 0.00000 2.48674 R18 2.61150 -0.00001 -0.00019 0.00019 0.00006 2.61156 R19 2.67836 0.00000 0.00001 0.00000 0.00002 2.67838 R20 2.64911 -0.00001 0.00003 -0.00006 -0.00003 2.64908 R21 2.61079 -0.00002 0.00000 0.00008 0.00003 2.61082 R22 2.63809 0.00000 0.00003 -0.00004 -0.00002 2.63807 R23 1.90291 -0.00002 0.00004 -0.00003 0.00001 1.90292 R24 2.61317 -0.00001 0.00006 -0.00007 -0.00001 2.61316 R25 1.90371 0.00001 0.00001 0.00001 0.00002 1.90373 R26 2.67805 0.00001 -0.00002 0.00005 0.00003 2.67807 R27 2.63763 0.00000 -0.00001 -0.00001 -0.00002 2.63760 R28 2.61423 -0.00001 0.00004 -0.00003 0.00001 2.61424 R29 2.64841 0.00000 -0.00001 -0.00001 -0.00002 2.64838 R30 2.62641 0.00000 -0.00002 0.00003 0.00002 2.62643 R31 2.05015 0.00000 0.00000 0.00001 0.00001 2.05016 R32 2.66529 0.00000 0.00001 -0.00004 -0.00003 2.66526 R33 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R34 2.63083 0.00001 -0.00002 0.00005 0.00003 2.63085 R35 2.05189 0.00000 0.00001 0.00000 0.00000 2.05189 R36 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R37 2.63135 0.00000 0.00001 0.00000 0.00002 2.63136 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66459 0.00000 -0.00001 0.00000 -0.00001 2.66458 R40 2.05187 0.00000 0.00001 0.00000 0.00000 2.05187 R41 2.62698 0.00000 0.00001 0.00001 0.00002 2.62700 R42 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R43 2.05013 0.00000 0.00001 0.00000 0.00000 2.05014 R44 2.73532 0.00000 -0.00004 0.00002 -0.00001 2.73530 R45 2.07458 0.00000 0.00000 0.00001 0.00000 2.07458 R46 2.69122 -0.00002 0.00003 -0.00002 0.00001 2.69122 R47 2.66449 0.00001 0.00000 0.00001 0.00001 2.66450 R48 2.65225 0.00000 0.00001 0.00000 0.00001 2.65226 R49 2.53203 0.00000 0.00004 -0.00009 -0.00005 2.53197 R50 2.62359 0.00000 0.00001 -0.00002 -0.00001 2.62358 R51 2.04971 0.00000 0.00000 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3.13931 0.00000 -0.00001 0.00000 -0.00001 3.13930 D108 0.00077 0.00000 0.00002 0.00000 0.00002 0.00079 D109 0.00945 0.00000 0.00074 -0.00062 0.00012 0.00958 D110 -3.13092 0.00000 0.00060 -0.00049 0.00011 -3.13081 D111 3.13640 -0.00001 0.00017 -0.00033 -0.00016 3.13624 D112 -0.00397 -0.00001 0.00003 -0.00021 -0.00018 -0.00415 D113 3.13914 0.00000 -0.00020 0.00012 -0.00008 3.13906 D114 -0.00393 0.00000 -0.00035 0.00017 -0.00017 -0.00410 D115 -0.00366 0.00000 -0.00006 -0.00001 -0.00007 -0.00373 D116 3.13645 0.00000 -0.00021 0.00005 -0.00016 3.13629 D117 -3.13892 0.00000 0.00017 -0.00011 0.00007 -3.13885 D118 0.00207 0.00000 0.00014 -0.00010 0.00004 0.00210 D119 0.00387 0.00000 0.00004 0.00001 0.00005 0.00392 D120 -3.13833 0.00000 0.00000 0.00002 0.00002 -3.13831 D121 0.00121 0.00000 0.00005 -0.00001 0.00004 0.00125 D122 -3.14065 0.00000 -0.00001 -0.00001 -0.00001 -3.14066 D123 -3.13896 0.00000 0.00020 -0.00007 0.00013 -3.13883 D124 0.00237 0.00000 0.00014 -0.00006 0.00008 0.00245 D125 -0.00339 -0.00001 -0.00005 -0.00011 -0.00017 -0.00356 D126 3.13674 -0.00001 -0.00020 -0.00006 -0.00026 3.13648 D127 0.00117 0.00000 -0.00002 0.00003 0.00000 0.00118 D128 -3.14137 0.00000 -0.00003 -0.00001 -0.00003 -3.14141 D129 -3.14014 0.00000 0.00004 0.00002 0.00006 -3.14009 D130 0.00049 0.00000 0.00004 -0.00002 0.00002 0.00051 D131 -0.00103 0.00000 0.00000 -0.00002 -0.00002 -0.00105 D132 3.13999 0.00000 0.00000 -0.00002 -0.00001 3.13998 D133 3.14152 0.00000 0.00000 0.00001 0.00002 3.14154 D134 -0.00065 0.00000 0.00001 0.00002 0.00003 -0.00062 D135 -0.00154 0.00000 -0.00001 0.00000 -0.00001 -0.00154 D136 3.14068 0.00000 0.00003 0.00000 0.00002 3.14070 D137 3.14063 0.00000 -0.00001 -0.00001 -0.00002 3.14061 D138 -0.00034 0.00000 0.00002 -0.00001 0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.027967 0.001800 NO RMS Displacement 0.003596 0.001200 NO Predicted change in Energy=-1.702856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410272 0.564248 0.013748 2 6 0 -1.339244 -0.835181 -0.030172 3 6 0 -0.086859 -1.456698 -0.116397 4 6 0 1.090294 -0.697957 -0.119349 5 6 0 1.006797 0.700467 -0.090078 6 6 0 -0.243337 1.335096 -0.030790 7 6 0 -2.589063 -1.604212 0.000466 8 7 0 2.313460 -1.391885 -0.193324 9 6 0 -0.360765 2.798529 -0.020802 10 7 0 -3.793610 -1.072305 -0.031164 11 6 0 -4.670497 -2.139381 0.016583 12 6 0 -3.956518 -3.362111 0.079923 13 7 0 -2.626957 -2.986842 0.065127 14 7 0 0.668027 3.635021 -0.424034 15 6 0 0.210625 4.934326 -0.302405 16 6 0 -1.105231 4.800741 0.206581 17 7 0 -1.426897 3.464938 0.367678 18 6 0 -6.072256 -2.152085 0.010100 19 6 0 -6.713702 -3.383661 0.068794 20 6 0 -5.985887 -4.590066 0.132751 21 6 0 -4.593773 -4.602754 0.139477 22 6 0 0.790465 6.175174 -0.571153 23 6 0 0.010433 7.298644 -0.309800 24 6 0 -1.298299 7.185821 0.202730 25 6 0 -1.869544 5.946270 0.466754 26 6 0 3.363281 -0.965793 0.431291 27 6 0 4.647797 -1.624799 0.327004 28 6 0 4.819212 -2.780419 -0.487438 29 6 0 6.082345 -3.387543 -0.563306 30 6 0 7.151975 -2.865034 0.151091 31 6 0 6.997882 -1.728025 0.960578 32 6 0 5.754767 -1.122519 1.041439 33 8 0 3.806762 -3.310981 -1.186496 34 1 0 -2.376079 1.051025 0.065183 35 1 0 0.016670 -2.535517 -0.173603 36 1 0 1.922614 1.282455 -0.117489 37 1 0 -1.835845 -3.606525 0.129499 38 1 0 1.523139 3.347410 -0.872298 39 1 0 -6.625941 -1.220408 -0.038993 40 1 0 -7.798738 -3.423046 0.065673 41 1 0 -6.523947 -5.532124 0.177538 42 1 0 -4.037813 -5.534100 0.188290 43 1 0 1.798498 6.266861 -0.964128 44 1 0 0.420780 8.284949 -0.504180 45 1 0 -1.868990 8.089683 0.393056 46 1 0 -2.876421 5.852444 0.859656 47 1 0 3.315090 -0.084530 1.084182 48 1 0 6.191961 -4.266127 -1.189855 49 1 0 8.122757 -3.347358 0.080751 50 1 0 7.841192 -1.330413 1.514970 51 1 0 5.614381 -0.241545 1.663391 52 1 0 3.000680 -2.754251 -1.005372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943468 0.0813703 0.0443384 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5335017093 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38261624 A.U. after 9 cycles Convg = 0.5854D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015011 0.000000276 0.000042412 2 6 -0.000050845 0.000028427 -0.000029302 3 6 0.000065300 0.000019525 -0.000016198 4 6 -0.000010704 0.000022790 0.000043922 5 6 -0.000025045 -0.000016401 -0.000029371 6 6 0.000018156 -0.000005238 -0.000025449 7 6 0.000009913 -0.000005288 -0.000028646 8 7 -0.000006151 -0.000000819 0.000002666 9 6 0.000011135 -0.000017059 0.000035718 10 7 0.000003809 -0.000009793 0.000023126 11 6 -0.000006223 0.000023694 -0.000003335 12 6 0.000025532 0.000015084 -0.000028792 13 7 -0.000017181 -0.000082348 0.000066848 14 7 -0.000007087 0.000007472 -0.000006495 15 6 0.000001976 -0.000000902 -0.000003455 16 6 -0.000009849 -0.000000285 0.000018696 17 7 0.000006841 0.000009344 -0.000020368 18 6 -0.000000655 0.000001388 -0.000005268 19 6 0.000000963 -0.000004098 -0.000002272 20 6 -0.000000138 -0.000000511 -0.000002884 21 6 -0.000001658 -0.000013053 0.000002730 22 6 0.000001489 0.000000066 -0.000006758 23 6 0.000008638 -0.000005498 -0.000000325 24 6 0.000000733 0.000000765 0.000011353 25 6 0.000001510 -0.000000836 -0.000012528 26 6 0.000005375 0.000020902 0.000003562 27 6 -0.000001899 -0.000015398 -0.000001938 28 6 0.000011901 0.000011253 0.000002031 29 6 -0.000001744 0.000003906 0.000000412 30 6 0.000001460 -0.000000859 0.000001201 31 6 0.000000317 -0.000000788 0.000000921 32 6 0.000001184 0.000001017 -0.000001287 33 8 -0.000005020 -0.000000953 0.000002122 34 1 -0.000001332 -0.000002348 -0.000000199 35 1 0.000012204 -0.000076139 -0.000012394 36 1 -0.000001881 0.000000019 -0.000002790 37 1 -0.000017192 0.000099401 -0.000024995 38 1 0.000003063 0.000001860 0.000006728 39 1 -0.000000504 -0.000000539 -0.000000960 40 1 -0.000000933 0.000001104 -0.000001669 41 1 -0.000001315 0.000000954 -0.000001233 42 1 0.000000873 0.000002654 -0.000002085 43 1 0.000001214 -0.000000836 0.000003881 44 1 -0.000000840 0.000000301 -0.000000806 45 1 -0.000000322 0.000000315 -0.000001805 46 1 0.000000685 -0.000000264 -0.000002146 47 1 0.000003551 0.000002998 0.000004734 48 1 0.000000240 0.000000115 0.000001245 49 1 0.000000516 0.000000012 0.000000683 50 1 0.000000243 0.000000628 0.000001175 51 1 0.000001043 -0.000000687 0.000000088 52 1 -0.000016338 -0.000015328 -0.000000502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099401 RMS 0.000018637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062134 RMS 0.000012734 Search for a local minimum. Step number 51 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 DE= -1.68D-06 DEPred=-1.70D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 1.6941D-01 3.8960D-02 Trust test= 9.88D-01 RLast= 1.30D-02 DXMaxT set to 1.01D-01 ITU= 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 ITU= -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00143 0.00280 0.00466 0.00866 Eigenvalues --- 0.01251 0.01572 0.01682 0.01730 0.01789 Eigenvalues --- 0.01833 0.01843 0.01901 0.01911 0.01929 Eigenvalues --- 0.01936 0.01944 0.01957 0.01984 0.02011 Eigenvalues --- 0.02024 0.02024 0.02027 0.02042 0.02052 Eigenvalues --- 0.02053 0.02055 0.02073 0.02084 0.02090 Eigenvalues --- 0.02099 0.02106 0.02112 0.02117 0.02132 Eigenvalues --- 0.02138 0.02153 0.02157 0.02170 0.02172 Eigenvalues --- 0.02212 0.02218 0.02227 0.02594 0.02706 Eigenvalues --- 0.02739 0.03439 0.04061 0.07323 0.13278 Eigenvalues --- 0.13607 0.15219 0.15525 0.15680 0.15903 Eigenvalues --- 0.15946 0.15989 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16007 0.16010 0.16027 Eigenvalues --- 0.16051 0.16544 0.19614 0.20709 0.21553 Eigenvalues --- 0.21944 0.21977 0.22182 0.22504 0.22551 Eigenvalues --- 0.22893 0.23244 0.23328 0.23474 0.23688 Eigenvalues --- 0.24056 0.24338 0.24486 0.24606 0.24789 Eigenvalues --- 0.24873 0.25039 0.25973 0.26744 0.28917 Eigenvalues --- 0.29275 0.30467 0.33065 0.33372 0.33392 Eigenvalues --- 0.33402 0.33407 0.33414 0.33438 0.33467 Eigenvalues --- 0.33487 0.33542 0.33591 0.33630 0.33647 Eigenvalues --- 0.33659 0.33954 0.34182 0.34218 0.35715 Eigenvalues --- 0.36450 0.37526 0.38187 0.38550 0.40408 Eigenvalues --- 0.40470 0.40741 0.40761 0.41013 0.41499 Eigenvalues --- 0.41652 0.41988 0.42081 0.42422 0.42767 Eigenvalues --- 0.43350 0.43663 0.43816 0.44450 0.44807 Eigenvalues --- 0.45177 0.45672 0.45869 0.46143 0.46487 Eigenvalues --- 0.46902 0.47448 0.47463 0.47602 0.48457 Eigenvalues --- 0.48818 0.49405 0.50001 0.50824 0.53277 Eigenvalues --- 0.56225 0.58140 0.59084 0.70223 0.75947 Eigenvalue 1 is 7.75D-08 Eigenvector: D15 D16 D13 D14 D62 1 -0.44494 -0.44323 -0.43719 -0.43547 0.22905 D38 D40 D60 D10 D12 1 -0.22159 -0.22007 0.21805 -0.08048 -0.07269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.85239561D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63008 -4.29016 0.99935 1.48257 1.17817 Maximum step size ( 0.101) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.12288417 RMS(Int)= 0.02793672 Iteration 2 RMS(Cart)= 0.12006652 RMS(Int)= 0.00820780 Iteration 3 RMS(Cart)= 0.01690805 RMS(Int)= 0.00105378 Iteration 4 RMS(Cart)= 0.00026920 RMS(Int)= 0.00104943 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00104943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64924 -0.00002 0.00036 -0.00342 -0.00307 2.64617 R2 2.64422 0.00002 -0.00024 0.00084 0.00056 2.64478 R3 2.04613 0.00000 -0.00005 0.00086 0.00080 2.04693 R4 2.64709 0.00005 -0.00021 0.00318 0.00301 2.65011 R5 2.77371 0.00000 -0.00018 0.00115 0.00097 2.77468 R6 2.64655 -0.00004 -0.00002 0.00103 0.00106 2.64761 R7 2.05089 -0.00001 0.00009 -0.00185 -0.00176 2.04913 R8 2.64792 0.00002 -0.00015 0.00041 0.00027 2.64819 R9 2.66119 0.00000 0.00007 -0.00134 -0.00127 2.65992 R10 2.65175 -0.00002 0.00009 -0.00060 -0.00055 2.65120 R11 2.05119 0.00000 -0.00002 -0.00011 -0.00014 2.05105 R12 2.77444 -0.00002 0.00004 -0.00150 -0.00146 2.77298 R13 2.48903 -0.00001 0.00023 -0.00381 -0.00406 2.48497 R14 2.61663 0.00003 -0.00017 0.00214 0.00338 2.62001 R15 2.44486 0.00001 0.00002 0.00005 0.00007 2.44493 R16 2.61898 -0.00001 -0.00015 -0.00199 -0.00211 2.61686 R17 2.48674 0.00001 0.00008 0.00101 0.00108 2.48782 R18 2.61156 -0.00002 -0.00039 0.00604 0.00386 2.61542 R19 2.67838 0.00000 0.00009 0.00035 0.00003 2.67841 R20 2.64908 0.00000 0.00007 -0.00150 -0.00143 2.64764 R21 2.61082 -0.00002 -0.00016 0.00254 0.00387 2.61468 R22 2.63807 0.00000 0.00005 -0.00097 -0.00071 2.63736 R23 1.90292 -0.00002 -0.00003 0.00128 0.00124 1.90416 R24 2.61316 0.00000 -0.00016 -0.00048 -0.00062 2.61254 R25 1.90373 0.00000 -0.00009 0.00013 0.00004 1.90377 R26 2.67807 0.00000 0.00005 0.00038 0.00042 2.67850 R27 2.63760 0.00000 0.00003 -0.00020 -0.00017 2.63743 R28 2.61424 -0.00001 -0.00003 0.00092 0.00087 2.61511 R29 2.64838 0.00001 -0.00003 -0.00028 -0.00030 2.64808 R30 2.62643 0.00000 -0.00003 0.00082 0.00059 2.62702 R31 2.05016 0.00000 -0.00003 0.00028 0.00025 2.05041 R32 2.66526 0.00000 0.00005 -0.00107 -0.00122 2.66404 R33 2.05178 0.00000 -0.00001 0.00004 0.00003 2.05181 R34 2.63085 0.00000 -0.00004 0.00101 0.00096 2.63182 R35 2.05189 0.00000 -0.00001 0.00003 0.00003 2.05191 R36 2.05179 0.00000 -0.00001 -0.00002 -0.00002 2.05177 R37 2.63136 0.00000 -0.00006 0.00012 0.00006 2.63142 R38 2.05187 0.00000 -0.00001 -0.00007 -0.00008 2.05179 R39 2.66458 0.00000 0.00002 0.00043 0.00045 2.66503 R40 2.05187 0.00000 -0.00001 0.00004 0.00003 2.05190 R41 2.62700 0.00000 0.00002 0.00012 0.00013 2.62714 R42 2.05179 0.00000 -0.00001 0.00005 0.00003 2.05183 R43 2.05014 0.00000 -0.00002 0.00005 0.00003 2.05017 R44 2.73530 0.00000 -0.00011 0.00041 0.00030 2.73560 R45 2.07458 0.00000 0.00003 0.00060 0.00063 2.07521 R46 2.69122 0.00000 -0.00004 -0.00043 -0.00048 2.69075 R47 2.66450 0.00000 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-3.13831 0.00000 0.00012 0.00066 0.00078 -3.13753 D121 0.00125 0.00000 0.00059 -0.00023 0.00036 0.00161 D122 -3.14066 0.00000 0.00034 0.00130 0.00164 -3.13903 D123 -3.13883 0.00000 0.00056 -0.00090 -0.00034 -3.13917 D124 0.00245 0.00000 0.00031 0.00062 0.00093 0.00337 D125 -0.00356 0.00001 -0.00151 -0.00411 -0.00562 -0.00918 D126 3.13648 0.00001 -0.00148 -0.00341 -0.00490 3.13158 D127 0.00118 0.00000 -0.00019 0.00142 0.00123 0.00241 D128 -3.14141 0.00000 -0.00010 0.00080 0.00069 -3.14071 D129 -3.14009 0.00000 0.00007 -0.00016 -0.00008 -3.14017 D130 0.00051 0.00000 0.00016 -0.00078 -0.00062 -0.00011 D131 -0.00105 0.00000 -0.00006 -0.00113 -0.00119 -0.00224 D132 3.13998 0.00000 -0.00011 -0.00314 -0.00325 3.13673 D133 3.14154 0.00000 -0.00015 -0.00050 -0.00065 3.14089 D134 -0.00062 0.00000 -0.00019 -0.00251 -0.00271 -0.00333 D135 -0.00154 0.00000 -0.00011 -0.00036 -0.00047 -0.00201 D136 3.14070 0.00000 0.00029 0.00051 0.00080 3.14150 D137 3.14061 0.00000 -0.00006 0.00165 0.00160 -3.14098 D138 -0.00033 0.00000 0.00034 0.00253 0.00287 0.00254 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 1.882630 0.001800 NO RMS Displacement 0.247884 0.001200 NO Predicted change in Energy=-1.212940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403907 0.596187 -0.006789 2 6 0 -1.361271 -0.802202 -0.066069 3 6 0 -0.124067 -1.454401 -0.169132 4 6 0 1.070157 -0.722121 -0.145764 5 6 0 1.015884 0.677064 -0.089590 6 6 0 -0.219138 1.340597 -0.037321 7 6 0 -2.624085 -1.550971 -0.042639 8 7 0 2.279151 -1.438251 -0.227874 9 6 0 -0.302966 2.805277 -0.006585 10 7 0 -3.774012 -1.097848 -0.491582 11 6 0 -4.682709 -2.115681 -0.259649 12 6 0 -4.041079 -3.221909 0.351463 13 7 0 -2.716519 -2.838152 0.464175 14 7 0 0.740638 3.624985 -0.402309 15 6 0 0.313002 4.932091 -0.261237 16 6 0 -1.003222 4.820357 0.252664 17 7 0 -1.349026 3.489314 0.406950 18 6 0 -6.053470 -2.176499 -0.543057 19 6 0 -6.741057 -3.334510 -0.198413 20 6 0 -6.087396 -4.422646 0.414841 21 6 0 -4.724724 -4.387542 0.700331 22 6 0 0.916550 6.163501 -0.520570 23 6 0 0.160505 7.299581 -0.243538 24 6 0 -1.147665 7.208300 0.275329 25 6 0 -1.743082 5.977907 0.528955 26 6 0 3.327722 -1.051317 0.423817 27 6 0 4.604305 -1.723479 0.304932 28 6 0 4.762776 -2.854738 -0.545118 29 6 0 6.016181 -3.481160 -0.630539 30 6 0 7.088406 -3.001022 0.109433 31 6 0 6.946737 -1.889620 0.955645 32 6 0 5.713282 -1.265551 1.046050 33 8 0 3.747175 -3.343114 -1.269139 34 1 0 -2.357976 1.106792 0.041520 35 1 0 -0.061847 -2.528392 -0.305123 36 1 0 1.945041 1.238035 -0.087519 37 1 0 -2.018963 -3.286998 1.036265 38 1 0 1.596759 3.324544 -0.840164 39 1 0 -6.549951 -1.336641 -1.017857 40 1 0 -7.804562 -3.407032 -0.404790 41 1 0 -6.659022 -5.309946 0.669713 42 1 0 -4.224784 -5.228805 1.170638 43 1 0 1.923213 6.239173 -0.920292 44 1 0 0.590685 8.279132 -0.429084 45 1 0 -1.698349 8.121702 0.478700 46 1 0 -2.749121 5.899894 0.927464 47 1 0 3.286904 -0.190307 1.104215 48 1 0 6.116173 -4.339696 -1.285600 49 1 0 8.051682 -3.497141 0.030922 50 1 0 7.791408 -1.527306 1.531811 51 1 0 5.582226 -0.403201 1.695705 52 1 0 2.947440 -2.782172 -1.073633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941576 0.0812781 0.0445025 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.2788217850 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38170381 A.U. after 15 cycles Convg = 0.6741D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174484 -0.000656756 -0.000202642 2 6 0.001128804 -0.000257156 0.000295846 3 6 -0.001017522 -0.000337140 -0.000797089 4 6 -0.000834458 0.000208817 0.000125008 5 6 0.000214169 0.000497983 -0.000126722 6 6 0.000408293 0.000490236 -0.000082642 7 6 0.000124501 0.000034588 -0.000375962 8 7 -0.000028496 0.000258725 -0.000515822 9 6 0.000102678 0.002111213 -0.000497242 10 7 -0.000064683 0.000489258 -0.000223608 11 6 -0.000055941 -0.000565553 0.001027400 12 6 -0.000741770 0.000468073 -0.000074749 13 7 -0.000188411 -0.000420684 -0.001026760 14 7 0.000594142 -0.000585959 0.000039048 15 6 -0.000434093 -0.000112370 0.000001577 16 6 0.000407346 0.000937129 0.000623962 17 7 -0.000700250 -0.002030904 -0.000177635 18 6 -0.000139517 -0.000320595 -0.000075429 19 6 -0.000036424 0.000005577 0.000002658 20 6 0.000170654 0.000216166 -0.000034819 21 6 -0.000175093 0.000250936 -0.000030246 22 6 -0.000110166 -0.000059118 -0.000104067 23 6 0.000044440 0.000194705 -0.000017574 24 6 0.000069249 -0.000109574 0.000026626 25 6 0.000229631 0.000188569 -0.000143745 26 6 0.000833155 -0.000866120 -0.000461536 27 6 -0.000065038 0.000894984 0.000373523 28 6 -0.000137141 -0.000274641 0.000040524 29 6 0.000011578 -0.000075474 -0.000229681 30 6 -0.000064634 -0.000130993 0.000268809 31 6 -0.000273466 0.000097906 -0.000184998 32 6 -0.000073384 0.000002618 -0.000149381 33 8 0.000529882 -0.000089457 0.000643471 34 1 0.000188827 0.000142631 0.000124498 35 1 -0.000610018 0.001744284 0.001049676 36 1 0.000024428 -0.000471475 -0.000239508 37 1 0.001258308 -0.001189780 0.000924963 38 1 -0.000226357 -0.000453177 -0.000003517 39 1 0.000018358 0.000109180 0.000019154 40 1 -0.000004073 -0.000000937 0.000019555 41 1 0.000016211 -0.000034512 0.000008964 42 1 0.000015930 -0.000040696 0.000031843 43 1 0.000049954 0.000076773 0.000020111 44 1 -0.000093913 -0.000045997 -0.000021130 45 1 -0.000002391 -0.000046179 0.000009946 46 1 -0.000007943 -0.000061759 -0.000052754 47 1 -0.000075591 0.000007134 0.000251945 48 1 0.000022806 -0.000020905 0.000096669 49 1 -0.000077396 -0.000011631 0.000032858 50 1 -0.000031325 -0.000083480 -0.000109039 51 1 0.000017636 0.000033349 0.000073376 52 1 -0.000037003 -0.000107812 -0.000173710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111213 RMS 0.000470063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002251494 RMS 0.000407091 Search for a local minimum. Step number 52 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 51 52 DE= 9.12D-04 DEPred=-1.21D-04 R=-7.52D+00 Trust test=-7.52D+00 RLast= 9.47D-01 DXMaxT set to 5.04D-02 ITU= -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00007 0.00262 0.00325 0.00651 0.00797 Eigenvalues --- 0.00948 0.01405 0.01597 0.01723 0.01783 Eigenvalues --- 0.01829 0.01847 0.01903 0.01908 0.01921 Eigenvalues --- 0.01936 0.01948 0.01964 0.01991 0.02014 Eigenvalues --- 0.02024 0.02027 0.02027 0.02041 0.02051 Eigenvalues --- 0.02055 0.02070 0.02077 0.02081 0.02093 Eigenvalues --- 0.02104 0.02107 0.02112 0.02116 0.02130 Eigenvalues --- 0.02137 0.02152 0.02156 0.02169 0.02171 Eigenvalues --- 0.02190 0.02218 0.02226 0.02558 0.02700 Eigenvalues --- 0.02943 0.03381 0.04033 0.07107 0.09112 Eigenvalues --- 0.13287 0.13904 0.15053 0.15402 0.15863 Eigenvalues --- 0.15901 0.15952 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16027 0.16047 0.17802 0.20707 0.21620 Eigenvalues --- 0.21945 0.21970 0.22013 0.22478 0.22541 Eigenvalues --- 0.22669 0.23026 0.23305 0.23342 0.23489 Eigenvalues --- 0.23689 0.24046 0.24383 0.24501 0.24746 Eigenvalues --- 0.24773 0.24890 0.25383 0.26242 0.27731 Eigenvalues --- 0.29041 0.29784 0.31078 0.33374 0.33391 Eigenvalues --- 0.33398 0.33405 0.33414 0.33438 0.33461 Eigenvalues --- 0.33483 0.33534 0.33572 0.33600 0.33634 Eigenvalues --- 0.33651 0.33844 0.34016 0.34231 0.35714 Eigenvalues --- 0.35924 0.36561 0.38176 0.38354 0.39535 Eigenvalues --- 0.40426 0.40629 0.40793 0.40843 0.41473 Eigenvalues --- 0.41547 0.41801 0.42000 0.42195 0.42655 Eigenvalues --- 0.43118 0.43371 0.43802 0.44345 0.44788 Eigenvalues --- 0.45120 0.45629 0.45857 0.46150 0.46488 Eigenvalues --- 0.46795 0.47435 0.47457 0.47614 0.48145 Eigenvalues --- 0.48621 0.48868 0.49465 0.50398 0.52688 Eigenvalues --- 0.56164 0.57549 0.58888 0.69781 0.75796 Eigenvalue 1 is 6.63D-05 Eigenvector: D32 D34 D31 D33 D44 1 -0.37178 -0.35350 -0.28518 -0.26690 -0.23991 D70 D69 D62 D46 D22 1 0.23687 0.23497 -0.17490 -0.16309 0.15685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.51092532D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1389.38261455581 Crem= 0.116D-01 DidBck=T Rises=T En-DIIS coefs: 0.35905 0.02880 0.01158 0.20885 0.39173 Point # 5 is marked for removal RFO step: Lambda=-1.94942347D-03 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.12941814 RMS(Int)= 0.03845908 Iteration 2 RMS(Cart)= 0.11974631 RMS(Int)= 0.01535293 Iteration 3 RMS(Cart)= 0.06707213 RMS(Int)= 0.00242194 Iteration 4 RMS(Cart)= 0.00364015 RMS(Int)= 0.00072299 Iteration 5 RMS(Cart)= 0.00001114 RMS(Int)= 0.00072298 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072298 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64617 0.00037 0.00204 0.00021 0.00223 2.64841 R2 2.64478 0.00048 -0.00036 0.00282 0.00242 2.64719 R3 2.04693 -0.00022 -0.00054 -0.00133 -0.00188 2.04506 R4 2.65011 -0.00169 -0.00205 -0.00319 -0.00522 2.64489 R5 2.77468 -0.00010 -0.00063 0.00151 0.00088 2.77556 R6 2.64761 0.00009 -0.00070 -0.00144 -0.00209 2.64552 R7 2.04913 0.00079 0.00119 0.00179 0.00298 2.05212 R8 2.64819 0.00045 -0.00014 0.00024 0.00011 2.64831 R9 2.65992 0.00047 0.00079 0.00159 0.00239 2.66231 R10 2.65120 0.00010 0.00036 -0.00089 -0.00055 2.65066 R11 2.05105 0.00014 0.00009 0.00062 0.00071 2.05176 R12 2.77298 0.00030 0.00104 0.00022 0.00126 2.77425 R13 2.48497 0.00018 0.00269 0.00140 0.00371 2.48869 R14 2.62001 -0.00045 -0.00223 -0.00230 -0.00353 2.61648 R15 2.44493 0.00004 -0.00004 -0.00053 -0.00057 2.44436 R16 2.61686 0.00034 0.00139 0.00218 0.00357 2.62043 R17 2.48782 -0.00018 -0.00073 -0.00102 -0.00178 2.48603 R18 2.61542 0.00078 -0.00264 0.00373 -0.00021 2.61521 R19 2.67841 -0.00019 -0.00002 -0.00056 -0.00085 2.67755 R20 2.64764 0.00015 0.00095 0.00032 0.00127 2.64891 R21 2.61468 0.00048 -0.00252 -0.00056 -0.00200 2.61269 R22 2.63736 0.00002 0.00048 -0.00097 -0.00034 2.63701 R23 1.90416 0.00063 -0.00082 -0.00201 -0.00283 1.90133 R24 2.61254 0.00002 0.00045 -0.00188 -0.00139 2.61115 R25 1.90377 0.00001 -0.00007 -0.00125 -0.00132 1.90245 R26 2.67850 -0.00007 -0.00032 0.00007 -0.00024 2.67825 R27 2.63743 0.00011 0.00012 0.00060 0.00070 2.63814 R28 2.61511 -0.00028 -0.00061 -0.00155 -0.00218 2.61293 R29 2.64808 0.00012 0.00020 0.00011 0.00031 2.64839 R30 2.62702 0.00009 -0.00040 -0.00020 -0.00075 2.62627 R31 2.05041 -0.00007 -0.00017 -0.00054 -0.00070 2.04971 R32 2.66404 0.00009 0.00081 -0.00010 0.00056 2.66460 R33 2.05181 0.00001 -0.00001 -0.00023 -0.00024 2.05156 R34 2.63182 -0.00017 -0.00063 -0.00071 -0.00134 2.63048 R35 2.05191 -0.00001 -0.00002 -0.00062 -0.00064 2.05128 R36 2.05177 0.00001 0.00001 -0.00029 -0.00028 2.05150 R37 2.63142 -0.00005 -0.00003 -0.00048 -0.00050 2.63092 R38 2.05179 0.00002 0.00005 -0.00008 -0.00003 2.05176 R39 2.66503 -0.00021 -0.00030 -0.00189 -0.00217 2.66286 R40 2.05190 -0.00001 -0.00002 -0.00046 -0.00048 2.05143 R41 2.62714 -0.00006 -0.00011 0.00037 0.00027 2.62740 R42 2.05183 -0.00002 -0.00002 -0.00049 -0.00051 2.05132 R43 2.05017 -0.00002 -0.00002 -0.00051 -0.00053 2.04963 R44 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0.00128 0.00541 0.00670 0.00101 D116 3.13507 0.00005 0.00089 0.01104 0.01195 -3.13617 D117 3.13912 0.00007 0.00328 0.00300 0.00626 -3.13781 D118 -0.00436 0.00007 0.00417 0.00726 0.01141 0.00705 D119 0.00595 -0.00003 -0.00142 -0.00714 -0.00855 -0.00260 D120 -3.13753 -0.00003 -0.00052 -0.00289 -0.00340 -3.14093 D121 0.00161 -0.00001 -0.00017 0.00004 -0.00013 0.00148 D122 -3.13903 -0.00003 -0.00100 -0.00237 -0.00337 3.14079 D123 -3.13917 -0.00002 0.00022 -0.00542 -0.00521 3.13880 D124 0.00337 -0.00004 -0.00062 -0.00783 -0.00845 -0.00508 D125 -0.00918 0.00016 0.00358 0.00983 0.01341 0.00423 D126 3.13158 0.00016 0.00319 0.01543 0.01862 -3.13299 D127 0.00241 -0.00004 -0.00087 -0.00403 -0.00490 -0.00248 D128 -3.14071 0.00000 -0.00047 -0.00205 -0.00252 3.13995 D129 -3.14017 -0.00002 -0.00001 -0.00153 -0.00154 3.14148 D130 -0.00011 0.00001 0.00039 0.00045 0.00084 0.00073 D131 -0.00224 0.00005 0.00076 0.00239 0.00316 0.00092 D132 3.13673 0.00008 0.00209 0.00792 0.01001 -3.13645 D133 3.14089 0.00002 0.00036 0.00041 0.00077 -3.14153 D134 -0.00333 0.00004 0.00169 0.00593 0.00762 0.00429 D135 -0.00201 -0.00002 0.00041 0.00327 0.00367 0.00166 D136 3.14150 -0.00002 -0.00050 -0.00106 -0.00157 3.13993 D137 -3.14098 -0.00004 -0.00092 -0.00226 -0.00318 3.13903 D138 0.00254 -0.00005 -0.00183 -0.00659 -0.00843 -0.00589 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 2.226518 0.001800 NO RMS Displacement 0.298356 0.001200 NO Predicted change in Energy=-1.200997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413840 0.620135 0.037762 2 6 0 -1.369542 -0.780141 0.000313 3 6 0 -0.131805 -1.429675 -0.070601 4 6 0 1.060659 -0.696314 -0.078656 5 6 0 1.004608 0.703984 -0.074894 6 6 0 -0.229960 1.367111 -0.015076 7 6 0 -2.627569 -1.537677 0.028186 8 7 0 2.264332 -1.423433 -0.163950 9 6 0 -0.311728 2.832898 -0.017247 10 7 0 -3.831420 -1.006863 0.086104 11 6 0 -4.708541 -2.077253 0.074823 12 6 0 -3.993787 -3.299946 0.032956 13 7 0 -2.664514 -2.921423 -0.002635 14 7 0 0.747816 3.638251 -0.406648 15 6 0 0.323014 4.948824 -0.300775 16 6 0 -1.007618 4.852946 0.177642 17 7 0 -1.378251 3.527908 0.314673 18 6 0 -6.109892 -2.092122 0.104452 19 6 0 -6.749806 -3.325692 0.088462 20 6 0 -6.020748 -4.531957 0.048109 21 6 0 -4.629113 -4.542293 0.018451 22 6 0 0.943807 6.172638 -0.557347 23 6 0 0.191201 7.318460 -0.314519 24 6 0 -1.132089 7.243308 0.163905 25 6 0 -1.744303 6.020908 0.416957 26 6 0 3.340037 -1.022726 0.432234 27 6 0 4.602826 -1.722720 0.321432 28 6 0 4.725391 -2.908175 -0.457680 29 6 0 5.968487 -3.552500 -0.544338 30 6 0 7.067386 -3.036188 0.127097 31 6 0 6.962926 -1.866450 0.899148 32 6 0 5.739864 -1.223779 0.988078 33 8 0 3.685582 -3.427889 -1.118567 34 1 0 -2.368059 1.127734 0.092150 35 1 0 -0.063416 -2.513053 -0.100004 36 1 0 1.931402 1.265404 -0.143459 37 1 0 -1.869036 -3.536094 -0.044046 38 1 0 1.612156 3.328127 -0.819265 39 1 0 -6.664717 -1.160852 0.141755 40 1 0 -7.834461 -3.365938 0.111177 41 1 0 -6.557229 -5.475525 0.035762 42 1 0 -4.071801 -5.473198 -0.018365 43 1 0 1.964570 6.235991 -0.921855 44 1 0 0.633483 8.292192 -0.500776 45 1 0 -1.682633 8.162938 0.335701 46 1 0 -2.764628 5.957223 0.779286 47 1 0 3.336426 -0.123141 1.060588 48 1 0 6.039000 -4.454699 -1.142846 49 1 0 8.022258 -3.547559 0.051148 50 1 0 7.830398 -1.470227 1.415401 51 1 0 5.638368 -0.318517 1.581578 52 1 0 2.918318 -2.822400 -0.931444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0933329 0.0821236 0.0442602 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.2030793888 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38199026 A.U. after 15 cycles Convg = 0.9468D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000737418 0.000318812 -0.000291673 2 6 -0.001826644 0.001026308 -0.000016423 3 6 -0.000345191 0.000816917 -0.000307695 4 6 0.000244951 -0.002907867 0.001681150 5 6 0.001332464 -0.000463591 0.000248871 6 6 -0.000966735 0.000083642 0.000774610 7 6 -0.000088551 0.001148226 0.000269674 8 7 0.001305109 0.000921993 0.001097361 9 6 -0.000549257 -0.004833953 0.001650244 10 7 -0.000198721 -0.002191596 -0.000100580 11 6 0.000811743 0.001882549 -0.000987842 12 6 0.001368971 -0.001683312 -0.000407287 13 7 -0.001411463 0.000354710 -0.000293136 14 7 -0.000792925 0.001934946 -0.000287281 15 6 0.000392765 0.000663465 -0.000776664 16 6 -0.001211527 -0.002779010 -0.001202068 17 7 0.002151823 0.004613404 -0.000115296 18 6 0.000193176 0.000451290 -0.000147962 19 6 -0.000057747 0.000331677 -0.000110807 20 6 -0.000043359 -0.000231368 0.000015101 21 6 0.000020532 -0.000160310 0.000301996 22 6 0.000299219 0.000529683 0.000168940 23 6 0.000085429 -0.000548908 0.000153687 24 6 -0.000521067 0.000552375 0.000185288 25 6 -0.000240731 -0.000810380 -0.000157638 26 6 0.000215886 -0.000014198 -0.001800696 27 6 -0.000583487 -0.000569440 -0.000347772 28 6 0.002966247 0.000026316 0.000147046 29 6 0.000364804 0.000558401 0.000242491 30 6 0.000307302 0.000606959 -0.000861210 31 6 0.000662505 -0.000547932 0.000520338 32 6 0.000047768 0.000486848 0.000563887 33 8 -0.001596015 0.000700226 -0.001501826 34 1 -0.000513315 -0.000314703 -0.000129570 35 1 0.001873320 -0.000318354 -0.001020305 36 1 0.000072993 0.001208285 0.000356762 37 1 -0.000436238 0.000045783 0.001170296 38 1 0.000299611 0.000085421 0.000332092 39 1 -0.000058483 -0.000182122 -0.000167666 40 1 -0.000081108 -0.000081213 0.000063089 41 1 -0.000119608 0.000097278 0.000192580 42 1 0.000014587 0.000101672 0.000108827 43 1 -0.000000552 -0.000179265 0.000154901 44 1 0.000124951 0.000026584 -0.000117714 45 1 -0.000064001 0.000202782 -0.000139374 46 1 -0.000131990 0.000202158 0.000010169 47 1 -0.000170470 0.000585572 -0.000222506 48 1 -0.000045311 0.000054387 -0.000239159 49 1 0.000374376 0.000072439 -0.000032309 50 1 0.000208992 0.000177090 0.000133845 51 1 0.000036336 0.000044157 -0.000164214 52 1 -0.004458780 -0.002094836 0.001403428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833953 RMS 0.001049046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008798364 RMS 0.000959229 Search for a local minimum. Step number 53 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 52 53 DE= -2.86D-04 DEPred=-1.20D-03 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.16D+00 DXMaxT set to 5.04D-02 ITU= 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.00253 0.00307 0.00752 0.00867 Eigenvalues --- 0.01256 0.01563 0.01723 0.01770 0.01822 Eigenvalues --- 0.01831 0.01863 0.01902 0.01916 0.01925 Eigenvalues --- 0.01936 0.01948 0.01977 0.02009 0.02016 Eigenvalues --- 0.02024 0.02025 0.02028 0.02051 0.02057 Eigenvalues --- 0.02066 0.02071 0.02075 0.02089 0.02091 Eigenvalues --- 0.02100 0.02107 0.02113 0.02122 0.02126 Eigenvalues --- 0.02137 0.02153 0.02159 0.02170 0.02177 Eigenvalues --- 0.02215 0.02223 0.02356 0.02628 0.02903 Eigenvalues --- 0.03316 0.04017 0.04139 0.07277 0.10816 Eigenvalues --- 0.13284 0.14281 0.15380 0.15573 0.15865 Eigenvalues --- 0.15939 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16014 0.16025 Eigenvalues --- 0.16053 0.16147 0.19580 0.21149 0.21645 Eigenvalues --- 0.21912 0.21980 0.22394 0.22454 0.22633 Eigenvalues --- 0.22771 0.22902 0.23336 0.23445 0.23727 Eigenvalues --- 0.24005 0.24292 0.24511 0.24646 0.24754 Eigenvalues --- 0.24887 0.25263 0.26091 0.26947 0.28669 Eigenvalues --- 0.29049 0.30635 0.32336 0.33375 0.33391 Eigenvalues --- 0.33395 0.33404 0.33414 0.33440 0.33462 Eigenvalues --- 0.33528 0.33562 0.33590 0.33629 0.33651 Eigenvalues --- 0.33770 0.33866 0.34038 0.34240 0.35632 Eigenvalues --- 0.36245 0.36841 0.38221 0.38636 0.39320 Eigenvalues --- 0.40561 0.40639 0.40788 0.41030 0.41539 Eigenvalues --- 0.41609 0.41798 0.41935 0.42234 0.42603 Eigenvalues --- 0.43248 0.43375 0.43896 0.44378 0.44848 Eigenvalues --- 0.45173 0.45454 0.45860 0.46169 0.46201 Eigenvalues --- 0.46674 0.47398 0.47458 0.47534 0.48287 Eigenvalues --- 0.48747 0.48962 0.49489 0.50322 0.52709 Eigenvalues --- 0.56982 0.58690 0.64605 0.70220 0.76689 Eigenvalue 1 is 1.08D-05 Eigenvector: D31 D32 D33 D34 D70 1 0.40816 0.40480 0.38724 0.38388 -0.28990 D46 D44 D69 D15 D13 1 0.27567 0.27286 -0.27078 0.09749 0.08799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-4.45723478D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -1389.38261623750 Crem= 0.205D-02 DidBck=T Rises=T En-DIIS coefs: 0.38257 0.40867 0.00205 0.02205 0.18467 Point # 5 is marked for removal RFO step: Lambda=-9.35005241D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.12561292 RMS(Int)= 0.00802511 Iteration 2 RMS(Cart)= 0.02271647 RMS(Int)= 0.00039393 Iteration 3 RMS(Cart)= 0.00044233 RMS(Int)= 0.00029840 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00029840 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64841 -0.00033 -0.00073 -0.00088 -0.00163 2.64678 R2 2.64719 -0.00093 -0.00162 -0.00128 -0.00290 2.64429 R3 2.04506 0.00049 0.00099 0.00108 0.00207 2.04713 R4 2.64489 0.00196 0.00262 0.00399 0.00659 2.65147 R5 2.77556 0.00003 -0.00074 -0.00028 -0.00102 2.77454 R6 2.64552 0.00016 0.00106 0.00046 0.00152 2.64704 R7 2.05212 -0.00094 -0.00149 -0.00211 -0.00360 2.04851 R8 2.64831 -0.00051 -0.00015 -0.00013 -0.00025 2.64806 R9 2.66231 -0.00094 -0.00118 -0.00138 -0.00256 2.65974 R10 2.65066 0.00047 0.00046 -0.00010 0.00038 2.65104 R11 2.05176 -0.00020 -0.00042 -0.00037 -0.00078 2.05098 R12 2.77425 0.00015 -0.00049 -0.00148 -0.00196 2.77228 R13 2.48869 -0.00036 -0.00143 -0.00066 -0.00195 2.48673 R14 2.61648 0.00079 0.00148 0.00114 0.00223 2.61871 R15 2.44436 -0.00074 0.00034 0.00047 0.00080 2.44516 R16 2.62043 -0.00037 -0.00175 -0.00189 -0.00363 2.61680 R17 2.48603 0.00041 0.00088 0.00156 0.00242 2.48845 R18 2.61521 -0.00145 -0.00071 -0.00136 -0.00158 2.61363 R19 2.67755 0.00024 0.00052 0.00063 0.00125 2.67881 R20 2.64891 -0.00005 -0.00047 -0.00025 -0.00073 2.64818 R21 2.61269 -0.00102 0.00040 -0.00135 -0.00136 2.61132 R22 2.63701 0.00045 0.00037 0.00051 0.00082 2.63783 R23 1.90133 0.00040 0.00147 0.00083 0.00230 1.90363 R24 2.61115 0.00098 0.00098 0.00076 0.00177 2.61293 R25 1.90245 0.00033 0.00082 0.00085 0.00167 1.90412 R26 2.67825 -0.00011 0.00006 0.00027 0.00032 2.67857 R27 2.63814 -0.00027 -0.00040 -0.00044 -0.00085 2.63729 R28 2.61293 0.00048 0.00117 -0.00006 0.00108 2.61401 R29 2.64839 0.00007 -0.00012 0.00014 0.00002 2.64841 R30 2.62627 0.00018 0.00034 0.00021 0.00060 2.62687 R31 2.04971 0.00017 0.00038 0.00044 0.00082 2.05053 R32 2.66460 0.00023 -0.00008 0.00041 0.00038 2.66498 R33 2.05156 0.00008 0.00014 0.00016 0.00031 2.05187 R34 2.63048 0.00023 0.00062 0.00066 0.00129 2.63177 R35 2.05128 0.00023 0.00039 0.00044 0.00082 2.05210 R36 2.05150 0.00010 0.00018 0.00019 0.00037 2.05186 R37 2.63092 0.00030 0.00029 0.00024 0.00053 2.63146 R38 2.05176 0.00005 0.00004 0.00006 0.00010 2.05185 R39 2.66286 0.00072 0.00125 0.00172 0.00298 2.66584 R40 2.05143 0.00015 0.00029 0.00029 0.00058 2.05201 R41 2.62740 -0.00023 -0.00019 -0.00051 -0.00069 2.62671 R42 2.05132 0.00018 0.00031 0.00036 0.00067 2.05198 R43 2.04963 0.00019 0.00032 0.00038 0.00071 2.05034 R44 2.73646 -0.00150 -0.00057 -0.00059 -0.00116 2.73529 R45 2.07362 0.00051 0.00085 0.00093 0.00178 2.07540 R46 2.69068 0.00020 0.00013 0.00020 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0.04446 D10 3.14044 0.00011 0.04378 0.00781 0.05169 -3.09106 D11 -3.12675 -0.00003 0.00970 0.00443 0.01403 -3.11272 D12 -0.00772 -0.00003 0.03723 0.00539 0.04267 0.03494 D13 0.00078 0.00006 0.21826 0.00096 0.21916 0.21994 D14 -3.13889 -0.00013 0.21497 0.00418 0.21921 -2.91968 D15 -3.13426 0.00020 0.22475 0.00335 0.22805 -2.90621 D16 0.00925 0.00000 0.22146 0.00657 0.22810 0.23735 D17 -0.04923 0.00023 -0.00292 0.00257 -0.00035 -0.04958 D18 -3.13195 -0.00055 -0.01682 -0.01754 -0.03455 3.11669 D19 3.11418 0.00018 -0.02959 0.00145 -0.02797 3.08621 D20 0.03146 -0.00060 -0.04349 -0.01866 -0.06217 -0.03070 D21 0.03983 -0.00045 -0.01311 -0.01118 -0.02426 0.01557 D22 -3.07606 -0.00089 -0.02812 -0.02714 -0.05518 -3.13124 D23 3.11874 0.00052 0.00190 0.01069 0.01248 3.13122 D24 0.00285 0.00008 -0.01310 -0.00528 -0.01844 -0.01558 D25 -2.54903 0.00039 0.01728 0.02138 0.03865 -2.51038 D26 0.65404 -0.00051 0.00264 0.00008 0.00273 0.65678 D27 -0.00284 0.00031 0.01570 0.01026 0.02593 0.02309 D28 -3.13584 0.00013 0.00934 0.00455 0.01384 -3.12200 D29 3.11259 0.00075 0.03097 0.02643 0.05742 -3.11318 D30 -0.02041 0.00057 0.02461 0.02071 0.04532 0.02492 D31 -2.84537 -0.00050 0.01625 -0.02764 -0.01139 -2.85675 D32 0.27149 0.00053 0.03900 -0.00233 0.03668 0.30817 D33 0.28767 -0.00032 0.02258 -0.02193 0.00063 0.28831 D34 -2.87866 0.00072 0.04533 0.00337 0.04870 -2.82996 D35 3.12869 0.00048 0.01255 0.00994 0.02270 -3.13180 D36 -0.01465 0.00066 0.01554 0.00701 0.02266 0.00802 D37 -3.13882 -0.00010 -0.00958 -0.00168 -0.01150 3.13287 D38 0.00200 -0.00002 0.11022 0.00600 0.11680 0.11880 D39 0.00447 -0.00027 -0.01249 0.00117 -0.01143 -0.00696 D40 -3.13790 -0.00018 0.10731 0.00886 0.11686 -3.02104 D41 -3.10048 0.00022 0.00884 0.00652 0.01536 -3.08511 D42 0.04649 0.00061 0.01098 0.01751 0.02848 0.07497 D43 3.13031 -0.00032 -0.00169 0.00143 -0.00017 3.13014 D44 0.13453 0.00013 0.00347 -0.00807 -0.00451 0.13002 D45 0.01068 -0.00124 -0.02189 -0.02103 -0.04286 -0.03218 D46 -2.98510 -0.00079 -0.01673 -0.03053 -0.04721 -3.03231 D47 3.13521 0.00069 0.00930 0.00778 0.01727 -3.13071 D48 -0.02897 0.00166 0.03004 0.03098 0.06100 0.03204 D49 0.01942 -0.00082 -0.01288 -0.01260 -0.02555 -0.00613 D50 -3.12806 -0.00045 -0.00676 -0.00730 -0.01408 3.14104 D51 -0.01671 0.00065 0.00551 0.01321 0.01874 0.00204 D52 3.13730 0.00032 0.00091 0.00438 0.00541 -3.14048 D53 3.13009 0.00033 0.00010 0.00853 0.00861 3.13869 D54 0.00091 -0.00001 -0.00450 -0.00029 -0.00473 -0.00382 D55 -3.13755 -0.00034 -0.00150 -0.00418 -0.00575 3.13989 D56 0.00082 -0.00020 0.00038 -0.00173 -0.00141 -0.00059 D57 -0.00231 0.00006 0.00511 0.00154 0.00663 0.00432 D58 3.13606 0.00020 0.00698 0.00399 0.01097 -3.13616 D59 0.00751 -0.00024 0.00370 -0.00859 -0.00481 0.00269 D60 -3.13331 -0.00033 -0.11712 -0.01631 -0.13293 3.01694 D61 3.13482 0.00014 0.00899 0.00156 0.01053 -3.13783 D62 -0.00600 0.00005 -0.11183 -0.00615 -0.11759 -0.12359 D63 -0.00062 -0.00001 0.00197 -0.00027 0.00163 0.00100 D64 3.13652 0.00017 0.00442 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-0.00614 -0.00598 -0.01212 -0.00441 D101 0.00196 -0.00015 -0.00359 -0.00295 -0.00654 -0.00459 D102 -3.13780 -0.00022 -0.00410 -0.00417 -0.00828 3.13711 D103 3.14057 -0.00001 -0.00006 0.00015 0.00009 3.14066 D104 0.00082 -0.00008 -0.00057 -0.00108 -0.00165 -0.00083 D105 -0.00401 0.00009 0.00199 0.00236 0.00435 0.00034 D106 -3.13474 -0.00023 -0.00360 -0.00485 -0.00845 3.13999 D107 3.13573 0.00016 0.00251 0.00359 0.00609 -3.14136 D108 0.00500 -0.00016 -0.00308 -0.00362 -0.00671 -0.00171 D109 -0.00374 0.00025 0.00397 0.00464 0.00861 0.00487 D110 3.13131 0.00041 0.01176 0.01234 0.02410 -3.12777 D111 3.13272 -0.00012 0.00191 -0.00588 -0.00397 3.12875 D112 -0.01541 0.00003 0.00970 0.00182 0.01152 -0.00389 D113 3.13611 0.00010 0.00401 0.00469 0.00869 -3.13839 D114 -0.00107 -0.00010 0.00061 0.00025 0.00084 -0.00022 D115 0.00101 -0.00005 -0.00372 -0.00296 -0.00667 -0.00566 D116 -3.13617 -0.00026 -0.00712 -0.00740 -0.01451 3.13251 D117 -3.13781 0.00000 -0.00276 -0.00211 -0.00489 3.14049 D118 0.00705 -0.00009 -0.00568 -0.00521 -0.01090 -0.00385 D119 -0.00260 0.00014 0.00486 0.00540 0.01027 0.00767 D120 -3.14093 0.00005 0.00194 0.00230 0.00426 -3.13667 D121 0.00148 -0.00008 -0.00002 -0.00146 -0.00149 -0.00001 D122 3.14079 -0.00001 0.00172 0.00079 0.00252 -3.13988 D123 3.13880 0.00013 0.00327 0.00284 0.00611 -3.13827 D124 -0.00508 0.00019 0.00502 0.00510 0.01011 0.00504 D125 0.00423 -0.00005 -0.00705 -0.00459 -0.01164 -0.00741 D126 -3.13299 -0.00025 -0.01043 -0.00900 -0.01943 3.13077 D127 -0.00248 0.00011 0.00279 0.00363 0.00642 0.00393 D128 3.13995 0.00006 0.00142 0.00197 0.00339 -3.13984 D129 3.14148 0.00005 0.00098 0.00129 0.00227 -3.13944 D130 0.00073 -0.00001 -0.00039 -0.00037 -0.00076 -0.00003 D131 0.00092 -0.00003 -0.00170 -0.00125 -0.00295 -0.00203 D132 -3.13645 -0.00013 -0.00550 -0.00522 -0.01073 3.13601 D133 -3.14153 0.00003 -0.00032 0.00042 0.00009 -3.14143 D134 0.00429 -0.00007 -0.00413 -0.00356 -0.00768 -0.00339 D135 0.00166 -0.00011 -0.00218 -0.00332 -0.00551 -0.00385 D136 3.13993 -0.00002 0.00079 -0.00018 0.00061 3.14053 D137 3.13903 0.00000 0.00162 0.00065 0.00227 3.14130 D138 -0.00589 0.00009 0.00460 0.00380 0.00839 0.00250 Item Value Threshold Converged? Maximum Force 0.008798 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.964894 0.001800 NO RMS Displacement 0.142820 0.001200 NO Predicted change in Energy=-1.631476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404731 0.550423 -0.008112 2 6 0 -1.333219 -0.847507 -0.057039 3 6 0 -0.079846 -1.470479 -0.155263 4 6 0 1.096582 -0.710145 -0.150961 5 6 0 1.011631 0.687902 -0.107754 6 6 0 -0.238307 1.322246 -0.050287 7 6 0 -2.585914 -1.612515 -0.022420 8 7 0 2.323388 -1.396410 -0.221500 9 6 0 -0.359683 2.784084 -0.028577 10 7 0 -3.781614 -1.087879 -0.185864 11 6 0 -4.666402 -2.144288 -0.067354 12 6 0 -3.964276 -3.352743 0.169591 13 7 0 -2.633556 -2.980928 0.190927 14 7 0 0.673743 3.631618 -0.390872 15 6 0 0.207318 4.927244 -0.265717 16 6 0 -1.122045 4.780807 0.203844 17 7 0 -1.434392 3.441686 0.354321 18 6 0 -6.065015 -2.158319 -0.153891 19 6 0 -6.716619 -3.376025 0.003987 20 6 0 -6.001301 -4.567922 0.241687 21 6 0 -4.611375 -4.579341 0.328351 22 6 0 0.786868 6.173762 -0.506531 23 6 0 -0.007968 7.289557 -0.256903 24 6 0 -1.330431 7.163878 0.217841 25 6 0 -1.901537 5.918594 0.452781 26 6 0 3.359311 -0.971067 0.426718 27 6 0 4.652045 -1.613619 0.321428 28 6 0 4.840859 -2.750815 -0.514622 29 6 0 6.109305 -3.348131 -0.586710 30 6 0 7.167291 -2.832990 0.150971 31 6 0 6.995907 -1.715730 0.982982 32 6 0 5.746852 -1.121262 1.061887 33 8 0 3.838952 -3.273824 -1.235783 34 1 0 -2.370173 1.039135 0.042952 35 1 0 0.020901 -2.546294 -0.242348 36 1 0 1.929600 1.266887 -0.114687 37 1 0 -1.855833 -3.572406 0.436023 38 1 0 1.553255 3.355054 -0.797396 39 1 0 -6.608909 -1.238026 -0.340093 40 1 0 -7.799968 -3.415898 -0.057099 41 1 0 -6.547227 -5.499085 0.360573 42 1 0 -4.064437 -5.499090 0.512423 43 1 0 1.804084 6.274897 -0.872578 44 1 0 0.401778 8.280348 -0.428846 45 1 0 -1.911071 8.062745 0.402209 46 1 0 -2.917417 5.814152 0.819235 47 1 0 3.291429 -0.107314 1.101618 48 1 0 6.232607 -4.212098 -1.230355 49 1 0 8.142635 -3.306765 0.081965 50 1 0 7.829364 -1.326349 1.557951 51 1 0 5.592390 -0.255113 1.701419 52 1 0 3.020592 -2.734409 -1.055357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0948872 0.0810406 0.0444030 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2825.0609293948 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38243960 A.U. after 14 cycles Convg = 0.9264D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064404 -0.000509355 -0.000830284 2 6 0.000990711 -0.000462136 0.001192983 3 6 -0.001111161 -0.000137260 -0.001384836 4 6 -0.000922745 0.001215128 -0.000333219 5 6 -0.000001028 0.000368194 0.000020703 6 6 0.000311966 0.000432307 0.000229564 7 6 0.001029057 0.000466287 0.000387399 8 7 -0.000446062 -0.000079695 -0.000848546 9 6 0.000060465 0.003144607 -0.001217182 10 7 -0.001085861 0.000479937 0.000537551 11 6 0.000180135 -0.000987586 0.000138884 12 6 -0.000310109 0.000886163 -0.000265363 13 7 0.000687589 -0.000662655 -0.000692368 14 7 0.000865014 -0.001111900 0.000049005 15 6 -0.000490945 -0.000368807 0.000327944 16 6 0.000844340 0.001566420 0.000629786 17 7 -0.001186055 -0.002984009 0.000085209 18 6 -0.000265675 -0.000302272 -0.000056923 19 6 0.000002851 -0.000044991 0.000042084 20 6 0.000252739 0.000110361 -0.000068812 21 6 -0.000238959 0.000316499 -0.000026735 22 6 -0.000173461 -0.000138769 -0.000140443 23 6 -0.000142595 0.000322881 -0.000065474 24 6 0.000308814 -0.000264092 -0.000133063 25 6 0.000233191 0.000433233 0.000028295 26 6 0.000627777 -0.000173305 0.000795105 27 6 0.000277735 0.000740177 0.000272173 28 6 -0.001230040 -0.000293196 0.000009301 29 6 -0.000077790 -0.000178401 -0.000327391 30 6 -0.000136901 -0.000398769 0.000602073 31 6 -0.000542191 0.000280509 -0.000374785 32 6 -0.000096555 -0.000112450 -0.000337699 33 8 0.001140293 -0.000406428 0.001097100 34 1 0.000265796 0.000149081 0.000363749 35 1 -0.000490854 0.000245007 0.001053609 36 1 -0.000092198 -0.000655847 -0.000360435 37 1 0.000119308 -0.000412243 0.000018763 38 1 -0.000397105 -0.000366331 -0.000090966 39 1 0.000021696 0.000114654 0.000115691 40 1 0.000027933 0.000006836 -0.000045592 41 1 0.000094317 -0.000074195 -0.000033181 42 1 -0.000039449 -0.000072849 0.000003531 43 1 0.000030674 0.000097887 -0.000067113 44 1 -0.000071978 -0.000056712 0.000030121 45 1 0.000009268 -0.000103007 0.000055995 46 1 0.000043706 -0.000123984 -0.000056217 47 1 0.000024913 -0.000453049 0.000116792 48 1 0.000039721 -0.000068668 0.000171270 49 1 -0.000189381 -0.000041343 0.000019218 50 1 -0.000095311 -0.000094971 -0.000102169 51 1 0.000017377 -0.000010481 0.000107492 52 1 0.001391427 0.000773586 -0.000642592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144607 RMS 0.000616402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003025886 RMS 0.000481979 Search for a local minimum. Step number 54 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 35 37 40 39 42 43 41 44 45 47 48 49 50 51 53 54 DE= -4.49D-04 DEPred=-1.63D-04 R= 2.75D+00 SS= 1.41D+00 RLast= 5.61D-01 DXNew= 8.4704D-02 1.6828D+00 Trust test= 2.75D+00 RLast= 5.61D-01 DXMaxT set to 8.47D-02 ITU= 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00001 0.00123 0.00358 0.00847 0.00908 Eigenvalues --- 0.01252 0.01562 0.01727 0.01761 0.01819 Eigenvalues --- 0.01832 0.01844 0.01903 0.01919 0.01927 Eigenvalues --- 0.01936 0.01949 0.01984 0.02007 0.02015 Eigenvalues --- 0.02024 0.02025 0.02028 0.02052 0.02058 Eigenvalues --- 0.02065 0.02072 0.02081 0.02088 0.02091 Eigenvalues --- 0.02097 0.02108 0.02113 0.02121 0.02125 Eigenvalues --- 0.02137 0.02154 0.02159 0.02170 0.02177 Eigenvalues --- 0.02216 0.02224 0.02365 0.02674 0.02927 Eigenvalues --- 0.03393 0.04039 0.04163 0.07274 0.11052 Eigenvalues --- 0.13265 0.14254 0.15361 0.15536 0.15874 Eigenvalues --- 0.15938 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16025 Eigenvalues --- 0.16039 0.16110 0.19529 0.21030 0.21674 Eigenvalues --- 0.21917 0.21986 0.22460 0.22471 0.22656 Eigenvalues --- 0.22763 0.22943 0.23352 0.23461 0.23729 Eigenvalues --- 0.24011 0.24279 0.24509 0.24611 0.24756 Eigenvalues --- 0.24903 0.25213 0.26105 0.26885 0.28202 Eigenvalues --- 0.28998 0.30422 0.31876 0.33375 0.33390 Eigenvalues --- 0.33392 0.33404 0.33414 0.33439 0.33462 Eigenvalues --- 0.33530 0.33558 0.33587 0.33627 0.33651 Eigenvalues --- 0.33680 0.33862 0.34035 0.34258 0.35647 Eigenvalues --- 0.36055 0.36778 0.38224 0.38552 0.39286 Eigenvalues --- 0.40555 0.40637 0.40804 0.41006 0.41485 Eigenvalues --- 0.41602 0.41784 0.41950 0.42221 0.42599 Eigenvalues --- 0.43286 0.43309 0.43857 0.44381 0.44836 Eigenvalues --- 0.45043 0.45485 0.45835 0.45963 0.46224 Eigenvalues --- 0.46656 0.47418 0.47454 0.47555 0.48233 Eigenvalues --- 0.48685 0.48892 0.49497 0.50299 0.52698 Eigenvalues --- 0.57009 0.58684 0.62463 0.70226 0.76944 Eigenvalue 1 is 9.55D-06 Eigenvector: D32 D31 D34 D33 D15 1 0.36072 0.35805 0.34648 0.34381 0.29416 D13 D16 D14 D70 D69 1 0.27959 0.26552 0.25095 -0.20080 -0.19140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.43874670D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.00790 0.00587 0.04225 0.54558 0.41419 Iteration 1 RMS(Cart)= 0.07427970 RMS(Int)= 0.00271032 Iteration 2 RMS(Cart)= 0.00421921 RMS(Int)= 0.00004687 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00004596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004596 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64678 0.00072 0.00237 -0.00010 0.00228 2.64905 R2 2.64429 0.00041 -0.00004 0.00011 0.00007 2.64436 R3 2.04713 -0.00040 -0.00099 0.00000 -0.00098 2.04615 R4 2.65147 -0.00205 -0.00432 0.00007 -0.00425 2.64723 R5 2.77454 -0.00040 -0.00078 0.00002 -0.00076 2.77378 R6 2.64704 -0.00026 -0.00047 -0.00007 -0.00055 2.64649 R7 2.04851 0.00101 0.00234 0.00001 0.00235 2.05086 R8 2.64806 0.00041 -0.00013 0.00009 -0.00004 2.64802 R9 2.65974 0.00092 0.00143 -0.00005 0.00139 2.66113 R10 2.65104 0.00012 0.00071 -0.00008 0.00063 2.65167 R11 2.05098 0.00011 0.00021 0.00001 0.00023 2.05120 R12 2.77228 0.00057 0.00212 -0.00010 0.00202 2.77431 R13 2.48673 0.00078 0.00217 -0.00007 0.00212 2.48885 R14 2.61871 -0.00082 -0.00197 0.00009 -0.00195 2.61677 R15 2.44516 0.00032 -0.00031 0.00000 -0.00031 2.44485 R16 2.61680 0.00045 0.00211 0.00000 0.00211 2.61891 R17 2.48845 -0.00035 -0.00169 0.00003 -0.00166 2.48679 R18 2.61363 -0.00019 -0.00193 0.00004 -0.00181 2.61182 R19 2.67881 -0.00014 -0.00044 -0.00002 -0.00044 2.67836 R20 2.64818 0.00017 0.00085 -0.00002 0.00084 2.64902 R21 2.61132 0.00029 -0.00035 0.00001 -0.00041 2.61092 R22 2.63783 -0.00004 0.00021 0.00000 0.00020 2.63804 R23 1.90363 0.00000 -0.00068 0.00001 -0.00067 1.90296 R24 2.61293 -0.00026 0.00020 0.00001 0.00021 2.61313 R25 1.90412 -0.00022 -0.00040 0.00003 -0.00038 1.90374 R26 2.67857 -0.00009 -0.00050 0.00002 -0.00047 2.67810 R27 2.63729 0.00021 0.00032 0.00000 0.00032 2.63761 R28 2.61401 -0.00021 0.00026 -0.00005 0.00021 2.61423 R29 2.64841 0.00006 -0.00003 0.00002 -0.00001 2.64840 R30 2.62687 -0.00010 -0.00043 0.00001 -0.00041 2.62646 R31 2.05053 -0.00013 -0.00037 0.00000 -0.00037 2.05016 R32 2.66498 -0.00003 0.00024 0.00001 0.00025 2.66523 R33 2.05187 -0.00003 -0.00009 0.00001 -0.00009 2.05178 R34 2.63177 -0.00030 -0.00089 0.00001 -0.00088 2.63089 R35 2.05210 -0.00009 -0.00022 0.00000 -0.00021 2.05189 R36 2.05186 -0.00003 -0.00007 0.00000 -0.00007 2.05179 R37 2.63146 -0.00011 -0.00010 -0.00001 -0.00011 2.63135 R38 2.05185 0.00000 0.00001 0.00000 0.00002 2.05187 R39 2.66584 -0.00048 -0.00126 0.00001 -0.00126 2.66459 R40 2.05201 -0.00005 -0.00014 0.00000 -0.00014 2.05187 R41 2.62671 0.00007 0.00029 -0.00002 0.00027 2.62699 R42 2.05198 -0.00007 -0.00019 0.00001 -0.00018 2.05180 R43 2.05034 -0.00009 -0.00021 0.00000 -0.00020 2.05014 R44 2.73529 0.00066 0.00004 -0.00003 0.00001 2.73530 R45 2.07540 -0.00037 -0.00081 0.00000 -0.00081 2.07460 R46 2.69101 0.00068 0.00018 0.00003 0.00022 2.69123 R47 2.66532 -0.00042 -0.00081 0.00000 -0.00081 2.66451 R48 2.65299 -0.00046 -0.00072 0.00000 -0.00072 2.65227 R49 2.53352 -0.00198 -0.00160 0.00006 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0.01735 -0.00023 0.00014 -0.00017 -0.00003 0.01732 D68 -3.12301 -0.00033 -0.00473 -0.00022 -0.00495 -3.12796 D69 3.01758 -0.00002 -0.02793 -0.00008 -0.02801 2.98957 D70 -0.12278 -0.00012 -0.03280 -0.00013 -0.03293 -0.15571 D71 0.00131 -0.00043 -0.01332 0.00001 -0.01331 -0.01200 D72 3.13417 -0.00006 -0.00385 0.00001 -0.00384 3.13033 D73 -3.14136 -0.00035 -0.00909 0.00006 -0.00903 3.13279 D74 -0.00850 0.00003 0.00038 0.00005 0.00043 -0.00807 D75 -3.13876 0.00011 0.00502 0.00005 0.00507 -3.13369 D76 0.00584 0.00004 0.00192 -0.00001 0.00191 0.00775 D77 0.00425 0.00000 -0.00057 -0.00001 -0.00058 0.00367 D78 -3.13434 -0.00007 -0.00367 -0.00007 -0.00374 -3.13808 D79 -0.02020 0.00094 0.02153 0.00016 0.02169 0.00149 D80 3.13127 0.00051 0.01082 0.00016 0.01098 -3.14094 D81 0.00592 -0.00001 0.00078 -0.00006 0.00072 0.00664 D82 -3.13376 -0.00019 -0.00415 -0.00003 -0.00418 -3.13795 D83 3.13685 0.00045 0.01235 -0.00007 0.01228 -3.13406 D84 -0.00284 0.00026 0.00742 -0.00004 0.00738 0.00454 D85 -0.00227 0.00002 0.00186 0.00000 0.00186 -0.00042 D86 3.14034 -0.00002 0.00076 -0.00003 0.00073 3.14107 D87 3.13819 0.00012 0.00362 0.00005 0.00366 -3.14134 D88 -0.00238 0.00008 0.00251 0.00002 0.00253 0.00014 D89 -0.00052 -0.00003 -0.00003 -0.00008 -0.00010 -0.00062 D90 3.14046 0.00004 0.00099 -0.00001 0.00098 3.14145 D91 3.14006 0.00001 0.00107 -0.00005 0.00102 3.14108 D92 -0.00215 0.00008 0.00209 0.00001 0.00210 -0.00004 D93 0.00116 0.00001 -0.00096 0.00009 -0.00086 0.00029 D94 3.14058 0.00013 0.00171 0.00004 0.00176 -3.14085 D95 -3.13982 -0.00006 -0.00198 0.00003 -0.00195 3.14141 D96 -0.00040 0.00006 0.00069 -0.00002 0.00067 0.00027 D97 0.00222 -0.00005 -0.00039 -0.00002 -0.00040 0.00182 D98 3.14016 0.00004 0.00170 0.00001 0.00171 -3.14131 D99 3.14083 0.00003 0.00269 0.00004 0.00273 -3.13962 D100 -0.00441 0.00012 0.00478 0.00007 0.00484 0.00043 D101 -0.00459 0.00006 0.00158 0.00000 0.00159 -0.00300 D102 3.13711 0.00013 0.00237 0.00000 0.00237 3.13948 D103 3.14066 -0.00002 -0.00050 -0.00002 -0.00053 3.14013 D104 -0.00083 0.00004 0.00029 -0.00003 0.00026 -0.00057 D105 0.00034 -0.00003 -0.00174 0.00004 -0.00170 -0.00137 D106 3.13999 0.00015 0.00328 0.00001 0.00328 -3.13991 D107 -3.14136 -0.00009 -0.00253 0.00004 -0.00249 3.13933 D108 -0.00171 0.00009 0.00249 0.00001 0.00250 0.00079 D109 0.00487 0.00011 0.00419 0.00042 0.00461 0.00948 D110 -3.12777 -0.00001 -0.00335 0.00033 -0.00303 -3.13079 D111 3.12875 0.00012 0.00758 -0.00044 0.00715 3.13589 D112 -0.00389 0.00000 0.00005 -0.00053 -0.00048 -0.00438 D113 -3.13839 -0.00007 -0.00554 -0.00004 -0.00558 3.13922 D114 -0.00022 0.00001 -0.00356 -0.00016 -0.00372 -0.00395 D115 -0.00566 0.00004 0.00191 0.00006 0.00197 -0.00369 D116 3.13251 0.00012 0.00389 -0.00007 0.00383 3.13633 D117 3.14049 0.00004 0.00363 0.00013 0.00376 -3.13893 D118 -0.00385 0.00008 0.00574 0.00007 0.00581 0.00196 D119 0.00767 -0.00008 -0.00375 0.00004 -0.00371 0.00396 D120 -3.13667 -0.00004 -0.00164 -0.00002 -0.00166 -3.13834 D121 -0.00001 0.00004 0.00126 -0.00009 0.00117 0.00117 D122 -3.13988 -0.00001 -0.00073 -0.00009 -0.00081 -3.14069 D123 -3.13827 -0.00004 -0.00066 0.00003 -0.00063 -3.13890 D124 0.00504 -0.00008 -0.00265 0.00003 -0.00261 0.00242 D125 -0.00741 0.00009 0.00376 0.00012 0.00388 -0.00353 D126 3.13077 0.00017 0.00574 -0.00001 0.00573 3.13650 D127 0.00393 -0.00008 -0.00275 0.00003 -0.00272 0.00121 D128 -3.13984 -0.00003 -0.00154 0.00003 -0.00151 -3.14136 D129 -3.13944 -0.00003 -0.00069 0.00002 -0.00067 -3.14010 D130 -0.00003 0.00001 0.00051 0.00003 0.00054 0.00051 D131 -0.00203 0.00003 0.00096 0.00007 0.00103 -0.00101 D132 3.13601 0.00009 0.00391 0.00008 0.00399 3.13999 D133 -3.14143 -0.00001 -0.00025 0.00006 -0.00019 3.14157 D134 -0.00339 0.00004 0.00270 0.00008 0.00278 -0.00062 D135 -0.00385 0.00004 0.00233 -0.00010 0.00223 -0.00163 D136 3.14053 0.00000 0.00019 -0.00004 0.00015 3.14068 D137 3.14130 -0.00001 -0.00063 -0.00011 -0.00074 3.14056 D138 0.00250 -0.00005 -0.00277 -0.00005 -0.00282 -0.00032 Item Value Threshold Converged? Maximum Force 0.003026 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.529682 0.001800 NO RMS Displacement 0.075401 0.001200 NO Predicted change in Energy=-2.399756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410295 0.566574 0.012667 2 6 0 -1.340855 -0.832825 -0.031555 3 6 0 -0.089260 -1.456040 -0.118164 4 6 0 1.088813 -0.698783 -0.120304 5 6 0 1.006959 0.699774 -0.090279 6 6 0 -0.242318 1.336015 -0.031296 7 6 0 -2.591375 -1.600790 -0.001072 8 7 0 2.311148 -1.394056 -0.194797 9 6 0 -0.357684 2.799536 -0.020613 10 7 0 -3.795445 -1.069095 -0.047116 11 6 0 -4.672887 -2.135585 0.007061 12 6 0 -3.959591 -3.357564 0.089515 13 7 0 -2.629826 -2.982692 0.078657 14 7 0 0.672602 3.634754 -0.422553 15 6 0 0.217176 4.934676 -0.300255 16 6 0 -1.099299 4.802738 0.207602 17 7 0 -1.423106 3.467324 0.367551 18 6 0 -6.074538 -2.148193 -0.009046 19 6 0 -6.716628 -3.378928 0.059742 20 6 0 -5.989525 -4.584569 0.142970 21 6 0 -4.597474 -4.597331 0.159284 22 6 0 0.799191 6.174803 -0.567640 23 6 0 0.020728 7.299298 -0.306055 24 6 0 -1.288587 7.188121 0.205361 25 6 0 -1.862015 5.949293 0.467993 26 6 0 3.361213 -0.970180 0.430909 27 6 0 4.644945 -1.630628 0.326134 28 6 0 4.815240 -2.785297 -0.489899 29 6 0 6.077623 -3.393962 -0.566001 30 6 0 7.147602 -2.873837 0.149610 31 6 0 6.994618 -1.737767 0.960621 32 6 0 5.752233 -1.130808 1.041806 33 8 0 3.802482 -3.313570 -1.190253 34 1 0 -2.375460 1.054660 0.063948 35 1 0 0.012163 -2.534914 -0.177800 36 1 0 1.923526 1.280626 -0.117000 37 1 0 -1.839131 -3.600689 0.161942 38 1 0 1.527909 3.346141 -0.869810 39 1 0 -6.627684 -1.217095 -0.072992 40 1 0 -7.801627 -3.418203 0.049603 41 1 0 -6.528071 -5.525966 0.195172 42 1 0 -4.042008 -5.528086 0.222779 43 1 0 1.807676 6.265161 -0.959762 44 1 0 0.432747 8.285117 -0.499352 45 1 0 -1.858006 8.092740 0.395923 46 1 0 -2.869353 5.856787 0.860022 47 1 0 3.313811 -0.089987 1.085312 48 1 0 6.186398 -4.271798 -1.193743 49 1 0 8.117795 -3.357311 0.079019 50 1 0 7.838191 -1.342011 1.515940 51 1 0 5.612691 -0.250533 1.664942 52 1 0 2.996917 -2.756172 -1.008886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0943182 0.0813904 0.0443406 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5296285046 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38262095 A.U. after 12 cycles Convg = 0.8586D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021587 -0.000001084 -0.000030282 2 6 -0.000060999 0.000019464 0.000036247 3 6 -0.000008518 0.000030043 -0.000061620 4 6 -0.000016813 0.000020417 0.000029548 5 6 0.000016178 -0.000004935 0.000001345 6 6 -0.000021870 -0.000002519 0.000023249 7 6 0.000072554 -0.000007564 0.000016816 8 7 0.000003552 -0.000003477 -0.000004835 9 6 -0.000011885 -0.000003214 -0.000010695 10 7 -0.000062026 0.000002803 0.000046151 11 6 0.000029226 0.000008089 -0.000050544 12 6 0.000054269 -0.000001459 -0.000021735 13 7 -0.000018127 -0.000051428 0.000008201 14 7 0.000021800 0.000008295 -0.000009504 15 6 -0.000009280 -0.000005940 0.000007197 16 6 0.000001806 -0.000001522 0.000011992 17 7 0.000006267 0.000002704 -0.000006621 18 6 -0.000010620 -0.000002168 -0.000001574 19 6 -0.000001221 0.000001884 -0.000006145 20 6 0.000007785 -0.000005380 -0.000002408 21 6 -0.000008874 -0.000000638 0.000007130 22 6 -0.000000321 0.000000666 -0.000003795 23 6 0.000002931 -0.000001418 0.000001184 24 6 -0.000001150 -0.000000655 -0.000000063 25 6 0.000002557 0.000001760 -0.000002753 26 6 -0.000003638 0.000023197 0.000021104 27 6 0.000003162 -0.000010849 0.000003464 28 6 -0.000000523 0.000006996 -0.000003298 29 6 -0.000002194 0.000000352 -0.000001317 30 6 0.000002834 -0.000001821 0.000002590 31 6 -0.000001854 0.000001814 0.000001356 32 6 0.000001680 -0.000002714 -0.000003519 33 8 -0.000007967 -0.000001223 0.000003917 34 1 -0.000004478 -0.000002607 0.000011567 35 1 0.000044518 -0.000083725 -0.000009750 36 1 -0.000000062 -0.000002872 0.000007298 37 1 -0.000047141 0.000085707 -0.000006557 38 1 -0.000006267 -0.000003856 0.000000168 39 1 0.000000728 -0.000000403 0.000000533 40 1 -0.000000084 0.000001141 -0.000000525 41 1 -0.000000406 0.000001122 -0.000000082 42 1 -0.000002343 0.000001799 -0.000000698 43 1 0.000001532 -0.000001144 0.000002080 44 1 0.000001076 -0.000000588 -0.000000145 45 1 0.000000512 -0.000000723 -0.000000058 46 1 0.000000202 -0.000000323 -0.000002120 47 1 0.000000129 -0.000011309 -0.000004237 48 1 0.000000184 0.000000144 0.000001125 49 1 -0.000000428 0.000000106 0.000000749 50 1 0.000000187 0.000000696 0.000001592 51 1 0.000000804 -0.000000930 0.000001623 52 1 0.000011031 -0.000000712 -0.000003344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085707 RMS 0.000019348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077747 RMS 0.000014703 Search for a local minimum. Step number 55 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 DE= -1.81D-04 DEPred=-2.40D-04 R= 7.56D-01 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.4245D-01 9.1401D-01 Trust test= 7.56D-01 RLast= 3.05D-01 DXMaxT set to 1.42D-01 ITU= 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00177 0.00292 0.00505 0.00861 Eigenvalues --- 0.01123 0.01291 0.01592 0.01729 0.01743 Eigenvalues --- 0.01810 0.01834 0.01896 0.01918 0.01920 Eigenvalues --- 0.01933 0.01948 0.01981 0.02005 0.02015 Eigenvalues --- 0.02018 0.02024 0.02029 0.02039 0.02050 Eigenvalues --- 0.02061 0.02068 0.02074 0.02081 0.02089 Eigenvalues --- 0.02101 0.02108 0.02113 0.02116 0.02122 Eigenvalues --- 0.02137 0.02153 0.02158 0.02168 0.02175 Eigenvalues --- 0.02208 0.02221 0.02281 0.02392 0.02883 Eigenvalues --- 0.03368 0.03906 0.03954 0.07069 0.11679 Eigenvalues --- 0.13288 0.14333 0.15253 0.15546 0.15889 Eigenvalues --- 0.15918 0.15977 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16024 Eigenvalues --- 0.16028 0.16053 0.18921 0.20786 0.21678 Eigenvalues --- 0.21930 0.22001 0.22226 0.22453 0.22548 Eigenvalues --- 0.22668 0.22777 0.23283 0.23487 0.23673 Eigenvalues --- 0.24038 0.24124 0.24329 0.24579 0.24762 Eigenvalues --- 0.24854 0.24991 0.26099 0.26121 0.27456 Eigenvalues --- 0.28352 0.29650 0.31388 0.33374 0.33379 Eigenvalues --- 0.33392 0.33403 0.33412 0.33439 0.33461 Eigenvalues --- 0.33536 0.33549 0.33575 0.33622 0.33640 Eigenvalues --- 0.33654 0.33819 0.34044 0.34222 0.35414 Eigenvalues --- 0.35720 0.36494 0.38150 0.38540 0.39142 Eigenvalues --- 0.40267 0.40625 0.40771 0.40833 0.41283 Eigenvalues --- 0.41392 0.41798 0.41997 0.42186 0.42480 Eigenvalues --- 0.43047 0.43468 0.43718 0.44336 0.44792 Eigenvalues --- 0.44977 0.45547 0.45716 0.45907 0.46246 Eigenvalues --- 0.46633 0.47394 0.47424 0.47471 0.48237 Eigenvalues --- 0.48728 0.48855 0.49485 0.50280 0.52543 Eigenvalues --- 0.56408 0.58250 0.58755 0.70681 0.77321 Eigenvalue 1 is 2.86D-06 Eigenvector: D15 D13 D16 D14 D38 1 0.46659 0.45250 0.43876 0.42467 0.19979 D62 D60 D40 D31 D33 1 -0.18709 -0.17911 0.17502 0.10721 0.09780 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.79631002D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93868 -0.03908 -0.00739 0.04666 0.06113 Iteration 1 RMS(Cart)= 0.00850491 RMS(Int)= 0.00005583 Iteration 2 RMS(Cart)= 0.00005897 RMS(Int)= 0.00003976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64905 0.00001 -0.00003 -0.00004 -0.00007 2.64899 R2 2.64436 -0.00001 -0.00001 0.00004 0.00003 2.64439 R3 2.04615 0.00000 0.00001 0.00000 0.00001 2.04616 R4 2.64723 0.00002 -0.00002 0.00003 0.00001 2.64724 R5 2.77378 -0.00002 0.00000 -0.00002 -0.00003 2.77375 R6 2.64649 -0.00003 0.00004 -0.00004 0.00000 2.64649 R7 2.05086 0.00000 0.00000 0.00000 0.00001 2.05087 R8 2.64802 -0.00001 0.00000 0.00003 0.00002 2.64805 R9 2.66113 0.00001 -0.00001 0.00001 0.00000 2.66113 R10 2.65167 0.00001 0.00002 -0.00001 0.00001 2.65168 R11 2.05120 0.00000 0.00000 0.00001 0.00000 2.05120 R12 2.77431 0.00001 0.00003 -0.00003 -0.00001 2.77430 R13 2.48885 0.00003 -0.00009 -0.00001 -0.00007 2.48878 R14 2.61677 0.00000 0.00007 0.00002 0.00004 2.61681 R15 2.44485 0.00001 0.00000 0.00000 -0.00001 2.44485 R16 2.61891 0.00001 -0.00002 0.00004 0.00002 2.61893 R17 2.48679 0.00000 -0.00002 0.00000 -0.00002 2.48678 R18 2.61182 -0.00007 0.00006 0.00000 0.00012 2.61194 R19 2.67836 0.00000 -0.00001 -0.00002 -0.00001 2.67836 R20 2.64902 0.00001 -0.00003 0.00001 -0.00001 2.64900 R21 2.61092 -0.00004 0.00014 -0.00003 0.00006 2.61097 R22 2.63804 0.00001 -0.00001 0.00001 -0.00001 2.63803 R23 1.90296 -0.00003 0.00004 0.00000 0.00003 1.90299 R24 2.61313 0.00000 0.00000 0.00002 0.00002 2.61315 R25 1.90374 0.00000 0.00000 0.00002 0.00002 1.90376 R26 2.67810 0.00000 0.00000 0.00000 -0.00001 2.67810 R27 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R28 2.61423 -0.00001 0.00006 -0.00006 0.00000 2.61423 R29 2.64840 0.00000 -0.00002 0.00002 0.00000 2.64840 R30 2.62646 -0.00001 0.00001 0.00000 0.00002 2.62648 R31 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R32 2.66523 0.00000 -0.00004 0.00002 -0.00001 2.66522 R33 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R34 2.63089 -0.00001 0.00001 -0.00001 0.00000 2.63089 R35 2.05189 0.00000 0.00000 0.00001 0.00000 2.05189 R36 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R37 2.63135 0.00000 0.00000 -0.00001 0.00000 2.63135 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66459 0.00000 -0.00002 0.00001 0.00000 2.66459 R40 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R41 2.62699 0.00000 0.00002 -0.00002 0.00000 2.62698 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 0.00001 0.00000 2.05014 R44 2.73530 0.00001 0.00001 0.00001 0.00001 2.73531 R45 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 R46 2.69123 -0.00001 -0.00001 0.00001 -0.00001 2.69123 R47 2.66451 0.00000 0.00000 0.00001 0.00001 2.66452 R48 2.65227 0.00000 0.00001 0.00000 0.00001 2.65228 R49 2.53198 0.00000 -0.00006 0.00005 -0.00001 2.53198 R50 2.62358 0.00000 -0.00002 0.00001 0.00000 2.62358 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65357 0.00000 0.00002 -0.00002 0.00000 2.65357 R53 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R54 2.61747 0.00000 -0.00001 0.00001 0.00000 2.61747 R55 2.04982 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05508 0.00000 0.00000 0.00000 0.00000 2.05507 R57 1.88265 -0.00001 -0.00001 -0.00001 -0.00002 1.88262 A1 2.10201 0.00001 -0.00011 0.00002 -0.00009 2.10192 A2 2.08937 -0.00002 0.00009 0.00000 0.00009 2.08946 A3 2.09166 0.00001 0.00001 -0.00001 0.00000 2.09166 A4 2.08326 -0.00003 0.00014 -0.00004 0.00010 2.08336 A5 2.07081 -0.00004 0.00024 0.00004 0.00028 2.07109 A6 2.12905 0.00007 -0.00039 0.00000 -0.00039 2.12866 A7 2.10727 0.00003 -0.00008 0.00004 -0.00003 2.10724 A8 2.12840 0.00004 -0.00037 0.00004 -0.00031 2.12809 A9 2.04748 -0.00006 0.00042 -0.00008 0.00036 2.04784 A10 2.08346 0.00000 -0.00005 0.00000 -0.00005 2.08341 A11 2.05249 0.00000 -0.00003 0.00004 0.00001 2.05250 A12 2.14672 0.00000 0.00007 -0.00004 0.00003 2.14675 A13 2.10070 -0.00001 0.00006 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-0.00123 -0.15694 D71 -0.01200 0.00000 -0.00003 -0.00008 -0.00011 -0.01211 D72 3.13033 0.00000 -0.00001 -0.00011 -0.00012 3.13021 D73 3.13279 0.00000 -0.00007 0.00004 -0.00003 3.13276 D74 -0.00807 0.00000 -0.00004 0.00001 -0.00004 -0.00810 D75 -3.13369 0.00000 -0.00004 0.00016 0.00012 -3.13358 D76 0.00775 0.00000 0.00001 0.00009 0.00010 0.00785 D77 0.00367 0.00000 0.00000 0.00001 0.00001 0.00368 D78 -3.13808 0.00000 0.00006 -0.00006 0.00000 -3.13808 D79 0.00149 0.00000 -0.00004 0.00002 -0.00003 0.00146 D80 -3.14094 0.00000 -0.00007 0.00005 -0.00002 -3.14096 D81 0.00664 0.00000 0.00004 0.00000 0.00005 0.00669 D82 -3.13795 0.00000 -0.00001 0.00002 0.00001 -3.13794 D83 -3.13406 0.00000 0.00007 -0.00004 0.00004 -3.13402 D84 0.00454 0.00000 0.00002 -0.00002 0.00000 0.00454 D85 -0.00042 0.00000 -0.00008 -0.00002 -0.00010 -0.00052 D86 3.14107 0.00000 -0.00006 -0.00005 -0.00010 3.14097 D87 -3.14134 0.00000 -0.00006 0.00007 0.00000 -3.14134 D88 0.00014 0.00000 -0.00004 0.00004 0.00000 0.00014 D89 -0.00062 0.00000 -0.00004 -0.00001 -0.00006 -0.00068 D90 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14143 D91 3.14108 0.00000 -0.00007 0.00001 -0.00006 3.14102 D92 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00006 D93 0.00029 0.00000 0.00002 0.00001 0.00004 0.00033 D94 -3.14085 0.00000 0.00010 -0.00001 0.00009 -3.14076 D95 3.14141 0.00000 -0.00002 0.00002 0.00000 3.14141 D96 0.00027 0.00000 0.00005 0.00000 0.00005 0.00032 D97 0.00182 0.00000 0.00003 -0.00003 0.00000 0.00182 D98 -3.14131 0.00000 0.00000 0.00001 0.00001 -3.14130 D99 -3.13962 0.00000 -0.00002 0.00004 0.00002 -3.13961 D100 0.00043 0.00000 -0.00005 0.00007 0.00002 0.00045 D101 -0.00300 0.00000 -0.00003 0.00004 0.00001 -0.00299 D102 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D103 3.14013 0.00000 0.00000 0.00000 0.00000 3.14014 D104 -0.00057 0.00000 0.00003 -0.00004 -0.00001 -0.00058 D105 -0.00137 0.00000 -0.00001 -0.00002 -0.00003 -0.00140 D106 -3.13991 0.00000 0.00004 -0.00004 0.00000 -3.13991 D107 3.13933 0.00000 -0.00004 0.00001 -0.00002 3.13931 D108 0.00079 0.00000 0.00001 0.00000 0.00001 0.00080 D109 0.00948 -0.00001 -0.00018 -0.00006 -0.00024 0.00923 D110 -3.13079 0.00000 -0.00009 -0.00011 -0.00021 -3.13100 D111 3.13589 0.00001 0.00032 -0.00036 -0.00003 3.13586 D112 -0.00438 0.00001 0.00042 -0.00041 0.00001 -0.00437 D113 3.13922 0.00000 0.00004 0.00005 0.00008 3.13930 D114 -0.00395 0.00000 0.00010 -0.00002 0.00008 -0.00386 D115 -0.00369 0.00000 -0.00005 0.00010 0.00005 -0.00364 D116 3.13633 0.00000 0.00001 0.00004 0.00005 3.13638 D117 -3.13893 0.00000 -0.00010 0.00001 -0.00008 -3.13901 D118 0.00196 0.00000 -0.00010 0.00004 -0.00006 0.00190 D119 0.00396 0.00000 -0.00001 -0.00004 -0.00004 0.00391 D120 -3.13834 0.00000 -0.00001 -0.00002 -0.00002 -3.13836 D121 0.00117 0.00000 0.00007 -0.00009 -0.00002 0.00114 D122 -3.14069 0.00000 0.00006 -0.00008 -0.00002 -3.14071 D123 -3.13890 0.00000 0.00001 -0.00003 -0.00002 -3.13893 D124 0.00242 0.00000 0.00000 -0.00002 -0.00002 0.00240 D125 -0.00353 0.00000 -0.00017 0.00030 0.00013 -0.00340 D126 3.13650 0.00001 -0.00011 0.00024 0.00013 3.13663 D127 0.00121 0.00000 -0.00003 0.00002 0.00000 0.00121 D128 -3.14136 0.00000 -0.00002 0.00002 0.00000 -3.14136 D129 -3.14010 0.00000 -0.00002 0.00001 0.00000 -3.14011 D130 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00051 D131 -0.00101 0.00000 -0.00003 0.00004 0.00001 -0.00100 D132 3.13999 0.00000 -0.00005 0.00006 0.00001 3.14001 D133 3.14157 0.00000 -0.00004 0.00005 0.00001 3.14157 D134 -0.00062 0.00000 -0.00005 0.00007 0.00001 -0.00060 D135 -0.00163 0.00000 0.00005 -0.00003 0.00002 -0.00161 D136 3.14068 0.00000 0.00005 -0.00006 0.00000 3.14068 D137 3.14056 0.00000 0.00006 -0.00005 0.00001 3.14057 D138 -0.00032 0.00000 0.00006 -0.00008 -0.00001 -0.00033 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.067318 0.001800 NO RMS Displacement 0.008508 0.001200 NO Predicted change in Energy=-3.960526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410364 0.568136 0.012259 2 6 0 -1.341856 -0.831262 -0.032351 3 6 0 -0.090748 -1.455411 -0.119353 4 6 0 1.087911 -0.699065 -0.120674 5 6 0 1.007053 0.699546 -0.089847 6 6 0 -0.241772 1.336707 -0.031102 7 6 0 -2.592665 -1.598741 -0.002240 8 7 0 2.309725 -1.395199 -0.195656 9 6 0 -0.355952 2.800311 -0.019737 10 7 0 -3.796427 -1.067895 -0.062788 11 6 0 -4.674021 -2.134030 -0.002764 12 6 0 -3.961085 -3.354766 0.098897 13 7 0 -2.631315 -2.979697 0.092682 14 7 0 0.674636 3.634784 -0.422489 15 6 0 0.220341 4.935033 -0.299371 16 6 0 -1.095633 4.804020 0.210010 17 7 0 -1.420357 3.468824 0.369935 18 6 0 -6.075507 -2.147252 -0.028962 19 6 0 -6.717823 -3.377297 0.049570 20 6 0 -5.991093 -4.581665 0.152124 21 6 0 -4.599191 -4.593817 0.178562 22 6 0 0.803048 6.174761 -0.567097 23 6 0 0.025823 7.299818 -0.304262 24 6 0 -1.282966 7.189562 0.208693 25 6 0 -1.857086 5.951127 0.471669 26 6 0 3.360168 -0.972528 0.430223 27 6 0 4.643399 -1.633882 0.324955 28 6 0 4.812729 -2.788351 -0.491558 29 6 0 6.074642 -3.397951 -0.568024 30 6 0 7.145100 -2.878926 0.147667 31 6 0 6.993073 -1.743046 0.959127 32 6 0 5.751160 -1.135171 1.040676 33 8 0 3.799511 -3.315573 -1.192030 34 1 0 -2.375176 1.056947 0.063403 35 1 0 0.009400 -2.534257 -0.181654 36 1 0 1.924014 1.279808 -0.115921 37 1 0 -1.841168 -3.595669 0.194351 38 1 0 1.528754 3.345549 -0.871633 39 1 0 -6.628374 -1.217128 -0.107773 40 1 0 -7.802712 -3.417006 0.032061 41 1 0 -6.529804 -5.522548 0.211452 42 1 0 -4.043989 -5.523602 0.256851 43 1 0 1.811143 6.264390 -0.960390 44 1 0 0.438409 8.285358 -0.497777 45 1 0 -1.851420 8.094589 0.400196 46 1 0 -2.864032 5.859349 0.864879 47 1 0 3.313557 -0.092584 1.085018 48 1 0 6.182678 -4.275630 -1.196115 49 1 0 8.114913 -3.363121 0.076787 50 1 0 7.837011 -1.348139 1.514500 51 1 0 5.612362 -0.255030 1.664166 52 1 0 2.994411 -2.757584 -1.010484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942928 0.0814059 0.0443423 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5149909377 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38262524 A.U. after 9 cycles Convg = 0.9643D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022602 0.000004072 -0.000035560 2 6 -0.000059026 0.000015642 0.000041192 3 6 -0.000010321 0.000025235 -0.000053057 4 6 -0.000011895 0.000017909 0.000027579 5 6 0.000016224 -0.000005813 -0.000002010 6 6 -0.000021729 -0.000002180 0.000026525 7 6 0.000065088 0.000033451 0.000020172 8 7 0.000000769 -0.000000239 0.000005678 9 6 -0.000006435 -0.000001087 -0.000000902 10 7 -0.000068291 -0.000030672 0.000045956 11 6 0.000031736 0.000015761 -0.000061984 12 6 0.000058385 -0.000001424 -0.000016937 13 7 -0.000011764 -0.000058874 0.000010648 14 7 0.000006687 -0.000000511 -0.000004579 15 6 -0.000003149 -0.000003801 -0.000001231 16 6 0.000001934 0.000000751 -0.000001419 17 7 0.000005984 -0.000000302 -0.000001426 18 6 -0.000011665 0.000001319 -0.000001347 19 6 -0.000000405 -0.000001235 -0.000007994 20 6 0.000007334 -0.000000562 -0.000002677 21 6 -0.000005835 0.000004174 0.000007879 22 6 0.000000163 0.000001610 -0.000002017 23 6 0.000001164 -0.000003734 0.000000500 24 6 0.000000277 0.000000730 -0.000001460 25 6 0.000001851 0.000001000 -0.000001063 26 6 0.000000647 0.000006369 0.000003458 27 6 0.000001495 -0.000005948 0.000004663 28 6 0.000000435 0.000005397 -0.000003708 29 6 -0.000002467 -0.000000374 0.000000100 30 6 0.000001285 -0.000000592 0.000002417 31 6 -0.000000615 0.000000264 0.000000423 32 6 -0.000000437 0.000000946 -0.000000649 33 8 -0.000007404 -0.000000019 0.000001660 34 1 -0.000003985 -0.000002713 0.000011830 35 1 0.000043387 -0.000077717 -0.000009657 36 1 -0.000001779 -0.000002075 0.000004702 37 1 -0.000045092 0.000071829 -0.000006128 38 1 -0.000003741 0.000002589 0.000000706 39 1 0.000000939 -0.000000399 0.000000682 40 1 0.000000394 0.000000033 -0.000000768 41 1 0.000000325 0.000000487 -0.000000762 42 1 -0.000002725 0.000000449 -0.000000745 43 1 0.000000910 -0.000000842 0.000000833 44 1 0.000001387 -0.000000821 0.000000402 45 1 0.000000866 -0.000000822 0.000000141 46 1 0.000000990 -0.000000933 -0.000000915 47 1 -0.000001035 -0.000004383 -0.000001464 48 1 -0.000000103 -0.000000285 0.000000557 49 1 -0.000000800 -0.000000146 0.000000379 50 1 -0.000000305 -0.000000027 0.000001576 51 1 0.000000298 -0.000000772 0.000001056 52 1 0.000007447 -0.000000716 -0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077717 RMS 0.000018928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077409 RMS 0.000013888 Search for a local minimum. Step number 56 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 DE= -4.30D-06 DEPred=-3.96D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 3.15D-02 DXNew= 2.3958D-01 9.4506D-02 Trust test= 1.08D+00 RLast= 3.15D-02 DXMaxT set to 1.42D-01 ITU= 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00002 0.00042 0.00216 0.00352 0.00763 Eigenvalues --- 0.00951 0.01263 0.01589 0.01701 0.01755 Eigenvalues --- 0.01797 0.01839 0.01889 0.01901 0.01925 Eigenvalues --- 0.01931 0.01945 0.01964 0.02011 0.02016 Eigenvalues --- 0.02022 0.02024 0.02027 0.02038 0.02046 Eigenvalues --- 0.02057 0.02069 0.02075 0.02079 0.02089 Eigenvalues --- 0.02092 0.02108 0.02113 0.02114 0.02124 Eigenvalues --- 0.02135 0.02153 0.02158 0.02166 0.02172 Eigenvalues --- 0.02214 0.02223 0.02282 0.02416 0.02856 Eigenvalues --- 0.02933 0.03407 0.04011 0.07298 0.11670 Eigenvalues --- 0.12645 0.13825 0.15247 0.15521 0.15829 Eigenvalues --- 0.15914 0.15968 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16025 0.16048 0.19269 0.20213 0.21585 Eigenvalues --- 0.21819 0.21957 0.22030 0.22331 0.22500 Eigenvalues --- 0.22631 0.22749 0.23260 0.23368 0.23682 Eigenvalues --- 0.23989 0.24228 0.24259 0.24550 0.24626 Eigenvalues --- 0.24775 0.24954 0.25244 0.25995 0.27439 Eigenvalues --- 0.28131 0.29308 0.30881 0.33355 0.33381 Eigenvalues --- 0.33392 0.33402 0.33412 0.33433 0.33448 Eigenvalues --- 0.33459 0.33537 0.33556 0.33599 0.33631 Eigenvalues --- 0.33652 0.33794 0.34041 0.34212 0.35410 Eigenvalues --- 0.35926 0.36204 0.38144 0.38403 0.39217 Eigenvalues --- 0.39999 0.40583 0.40736 0.40827 0.41234 Eigenvalues --- 0.41413 0.41656 0.41832 0.41997 0.42434 Eigenvalues --- 0.43054 0.43264 0.43737 0.44360 0.44790 Eigenvalues --- 0.44861 0.45473 0.45522 0.45887 0.46176 Eigenvalues --- 0.46624 0.47275 0.47431 0.47456 0.48202 Eigenvalues --- 0.48747 0.48870 0.49359 0.50222 0.52509 Eigenvalues --- 0.56140 0.58149 0.59002 0.70511 0.76906 Eigenvalue 1 is 2.10D-05 Eigenvector: D15 D13 D16 D14 D25 1 0.48071 0.47447 0.43389 0.42764 -0.18537 D26 D34 D44 D111 D48 1 -0.16336 -0.08766 -0.08078 0.07612 -0.07316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.60796578D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73321 0.28014 -0.04711 -0.01280 0.04657 Iteration 1 RMS(Cart)= 0.00652257 RMS(Int)= 0.00004369 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00003705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64899 0.00001 0.00000 -0.00002 -0.00003 2.64896 R2 2.64439 -0.00001 -0.00002 0.00003 0.00001 2.64441 R3 2.04616 0.00000 0.00000 0.00000 0.00000 2.04616 R4 2.64724 0.00002 -0.00004 0.00003 -0.00001 2.64722 R5 2.77375 -0.00002 -0.00001 -0.00003 -0.00004 2.77371 R6 2.64649 -0.00003 0.00004 -0.00004 -0.00001 2.64649 R7 2.05087 0.00000 0.00001 0.00000 0.00001 2.05089 R8 2.64805 -0.00001 0.00000 0.00003 0.00002 2.64807 R9 2.66113 0.00001 -0.00001 0.00000 -0.00001 2.66112 R10 2.65168 0.00001 0.00002 -0.00001 0.00001 2.65169 R11 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R12 2.77430 0.00001 0.00004 -0.00003 0.00001 2.77431 R13 2.48878 0.00003 -0.00006 0.00000 -0.00004 2.48874 R14 2.61681 -0.00001 0.00005 0.00002 0.00002 2.61683 R15 2.44485 0.00000 0.00000 0.00000 0.00000 2.44484 R16 2.61893 0.00000 -0.00002 0.00002 0.00000 2.61894 R17 2.48678 0.00000 -0.00002 0.00001 -0.00001 2.48677 R18 2.61194 -0.00008 0.00001 -0.00003 0.00004 2.61198 R19 2.67836 0.00001 -0.00001 0.00000 0.00001 2.67836 R20 2.64900 0.00001 -0.00002 0.00001 -0.00001 2.64900 R21 2.61097 -0.00004 0.00012 -0.00004 0.00003 2.61100 R22 2.63803 0.00001 -0.00001 0.00001 0.00000 2.63802 R23 1.90299 -0.00003 0.00004 -0.00001 0.00002 1.90302 R24 2.61315 0.00000 0.00000 0.00001 0.00001 2.61316 R25 1.90376 0.00000 0.00000 0.00001 0.00001 1.90376 R26 2.67810 0.00000 0.00000 0.00000 0.00000 2.67809 R27 2.63761 0.00000 0.00000 0.00000 0.00000 2.63761 R28 2.61423 0.00000 0.00007 -0.00005 0.00002 2.61425 R29 2.64840 0.00000 -0.00002 0.00002 0.00000 2.64840 R30 2.62648 -0.00001 0.00000 0.00000 0.00001 2.62649 R31 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R32 2.66522 0.00000 -0.00003 0.00002 -0.00001 2.66521 R33 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R34 2.63089 0.00000 0.00001 -0.00001 0.00000 2.63089 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R37 2.63135 0.00000 0.00000 -0.00001 0.00000 2.63135 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66459 0.00000 -0.00002 0.00001 0.00000 2.66458 R40 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R41 2.62698 0.00000 0.00001 -0.00001 0.00000 2.62699 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R44 2.73531 0.00000 0.00000 0.00000 0.00000 2.73531 R45 2.07460 0.00000 0.00000 0.00000 0.00000 2.07460 R46 2.69123 -0.00001 0.00000 0.00000 0.00000 2.69123 R47 2.66452 0.00000 0.00000 0.00000 0.00000 2.66452 R48 2.65228 0.00000 0.00001 0.00000 0.00000 2.65228 R49 2.53198 0.00000 -0.00004 0.00003 -0.00001 2.53197 R50 2.62358 0.00000 -0.00001 0.00001 0.00000 2.62358 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65357 0.00000 0.00002 -0.00001 0.00000 2.65357 R53 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R54 2.61747 0.00000 -0.00001 0.00001 0.00000 2.61746 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05507 0.00000 0.00000 0.00000 0.00000 2.05508 R57 1.88262 -0.00001 0.00000 -0.00001 -0.00001 1.88261 A1 2.10192 0.00001 -0.00009 0.00003 -0.00005 2.10186 A2 2.08946 -0.00002 0.00005 -0.00001 0.00004 2.08950 A3 2.09166 0.00001 0.00003 -0.00002 0.00001 2.09167 A4 2.08336 -0.00003 0.00010 -0.00004 0.00006 2.08342 A5 2.07109 -0.00003 0.00016 0.00002 0.00018 2.07127 A6 2.12866 0.00007 -0.00027 0.00002 -0.00024 2.12842 A7 2.10724 0.00002 -0.00005 0.00003 -0.00002 2.10723 A8 2.12809 0.00004 -0.00026 0.00009 -0.00016 2.12793 A9 2.04784 -0.00006 0.00028 -0.00012 0.00018 2.04802 A10 2.08341 0.00000 -0.00003 0.00001 -0.00003 2.08338 A11 2.05250 0.00000 -0.00003 0.00003 0.00000 2.05250 A12 2.14675 0.00001 0.00006 -0.00004 0.00002 2.14677 A13 2.10074 -0.00001 0.00003 -0.00001 0.00002 2.10076 A14 2.07634 0.00000 0.00013 -0.00009 0.00004 2.07639 A15 2.10610 0.00001 -0.00016 0.00010 -0.00006 2.10603 A16 2.08877 0.00001 0.00002 -0.00001 0.00001 2.08878 A17 2.07415 0.00000 0.00005 -0.00001 0.00003 2.07418 A18 2.12026 -0.00001 -0.00006 0.00002 -0.00004 2.12021 A19 2.17389 -0.00005 0.00014 0.00001 0.00019 2.17407 A20 2.14913 0.00007 -0.00035 0.00003 -0.00027 2.14886 A21 1.96017 -0.00002 0.00022 -0.00004 0.00009 1.96025 A22 2.11438 0.00000 0.00002 -0.00001 0.00002 2.11439 A23 2.14147 0.00000 -0.00008 0.00003 -0.00005 2.14142 A24 2.17932 0.00001 0.00005 -0.00001 0.00004 2.17936 A25 1.96239 -0.00001 0.00004 -0.00002 0.00001 1.96240 A26 1.84153 0.00002 -0.00010 0.00003 -0.00006 1.84147 A27 1.92633 -0.00001 0.00001 -0.00001 0.00002 1.92634 A28 2.26694 0.00000 -0.00003 0.00000 -0.00002 2.26692 A29 2.08992 0.00001 0.00001 0.00001 0.00000 2.08993 A30 1.82347 0.00002 0.00009 0.00001 0.00001 1.82348 A31 2.13961 -0.00001 -0.00004 0.00001 0.00000 2.13961 A32 2.32011 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-0.00012 -0.00022 3.13918 D53 3.13788 0.00000 -0.00036 -0.00011 -0.00047 3.13741 D54 -0.00242 0.00000 -0.00019 -0.00010 -0.00028 -0.00270 D55 -3.13988 0.00000 0.00007 0.00010 0.00016 -3.13972 D56 0.00096 0.00000 0.00008 0.00003 0.00010 0.00106 D57 0.00199 0.00000 0.00017 0.00007 0.00023 0.00223 D58 -3.14035 0.00000 0.00017 0.00000 0.00018 -3.14018 D59 0.00485 0.00000 0.00057 0.00011 0.00068 0.00553 D60 3.08838 -0.00003 -0.00503 -0.00031 -0.00528 3.08311 D61 -3.13823 0.00000 0.00037 0.00009 0.00046 -3.13777 D62 -0.05470 -0.00002 -0.00522 -0.00033 -0.00550 -0.06019 D63 0.00121 0.00001 0.00010 0.00003 0.00012 0.00133 D64 -3.14089 0.00000 0.00004 0.00003 0.00006 -3.14083 D65 -3.13868 0.00000 0.00032 0.00005 0.00038 -3.13830 D66 0.00241 0.00000 0.00026 0.00005 0.00032 0.00273 D67 0.01751 0.00000 0.00006 0.00003 0.00009 0.01760 D68 -3.12785 0.00000 0.00010 -0.00005 0.00005 -3.12780 D69 2.98843 0.00000 -0.00010 -0.00025 -0.00035 2.98807 D70 -0.15694 0.00000 -0.00005 -0.00034 -0.00039 -0.15734 D71 -0.01211 0.00000 0.00000 -0.00006 -0.00006 -0.01217 D72 3.13021 0.00000 0.00001 -0.00006 -0.00005 3.13016 D73 3.13276 0.00000 -0.00004 0.00001 -0.00003 3.13273 D74 -0.00810 0.00000 -0.00003 0.00002 -0.00002 -0.00812 D75 -3.13358 0.00000 -0.00006 0.00009 0.00003 -3.13355 D76 0.00785 0.00000 0.00000 0.00004 0.00004 0.00789 D77 0.00368 0.00000 -0.00001 -0.00001 -0.00002 0.00366 D78 -3.13808 0.00000 0.00006 -0.00006 -0.00001 -3.13808 D79 0.00146 0.00000 -0.00006 0.00007 0.00001 0.00147 D80 -3.14096 0.00000 -0.00007 0.00006 0.00000 -3.14096 D81 0.00669 0.00000 0.00003 -0.00001 0.00003 0.00671 D82 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13794 D83 -3.13402 0.00000 0.00005 0.00000 0.00004 -3.13398 D84 0.00454 0.00000 0.00001 -0.00001 0.00001 0.00455 D85 -0.00052 0.00000 -0.00006 0.00002 -0.00005 -0.00057 D86 3.14097 0.00000 -0.00003 -0.00002 -0.00005 3.14092 D87 -3.14134 0.00000 -0.00007 0.00008 0.00001 -3.14133 D88 0.00014 0.00000 -0.00004 0.00004 0.00001 0.00015 D89 -0.00068 0.00000 -0.00003 -0.00008 -0.00010 -0.00078 D90 3.14143 0.00000 0.00001 -0.00003 -0.00002 3.14141 D91 3.14102 0.00000 -0.00006 -0.00004 -0.00010 3.14092 D92 -0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00007 D93 0.00033 0.00000 0.00001 0.00005 0.00007 0.00040 D94 -3.14076 0.00000 0.00007 0.00006 0.00013 -3.14063 D95 3.14141 0.00000 -0.00003 0.00000 -0.00002 3.14139 D96 0.00032 0.00000 0.00004 0.00000 0.00004 0.00036 D97 0.00182 0.00000 0.00005 -0.00001 0.00004 0.00186 D98 -3.14130 0.00000 0.00001 0.00001 0.00002 -3.14129 D99 -3.13961 0.00000 -0.00002 0.00005 0.00003 -3.13958 D100 0.00045 0.00000 -0.00006 0.00006 0.00000 0.00046 D101 -0.00299 0.00000 -0.00005 0.00002 -0.00003 -0.00302 D102 3.13948 0.00000 -0.00001 0.00000 -0.00001 3.13947 D103 3.14014 0.00000 -0.00001 0.00000 -0.00001 3.14013 D104 -0.00058 0.00000 0.00003 -0.00002 0.00001 -0.00057 D105 -0.00140 0.00000 0.00000 -0.00001 0.00000 -0.00140 D106 -3.13991 0.00000 0.00004 -0.00001 0.00003 -3.13988 D107 3.13931 0.00000 -0.00003 0.00001 -0.00002 3.13929 D108 0.00080 0.00000 0.00001 0.00001 0.00002 0.00081 D109 0.00923 0.00000 -0.00001 0.00005 0.00003 0.00926 D110 -3.13100 0.00000 0.00006 0.00000 0.00005 -3.13095 D111 3.13586 0.00000 0.00039 -0.00043 -0.00004 3.13582 D112 -0.00437 0.00000 0.00046 -0.00048 -0.00002 -0.00439 D113 3.13930 0.00000 0.00000 0.00001 0.00001 3.13931 D114 -0.00386 0.00000 0.00004 -0.00005 -0.00001 -0.00387 D115 -0.00364 0.00000 -0.00007 0.00006 -0.00001 -0.00365 D116 3.13638 0.00000 -0.00003 0.00000 -0.00002 3.13636 D117 -3.13901 0.00000 -0.00005 0.00004 -0.00001 -3.13902 D118 0.00190 0.00000 -0.00007 0.00005 -0.00002 0.00188 D119 0.00391 0.00000 0.00001 -0.00001 0.00001 0.00392 D120 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D121 0.00114 0.00000 0.00008 -0.00007 0.00001 0.00115 D122 -3.14071 0.00000 0.00007 -0.00006 0.00000 -3.14071 D123 -3.13893 0.00000 0.00003 -0.00001 0.00002 -3.13891 D124 0.00240 0.00000 0.00002 0.00000 0.00002 0.00242 D125 -0.00340 0.00000 -0.00022 0.00025 0.00004 -0.00336 D126 3.13663 0.00000 -0.00017 0.00019 0.00002 3.13665 D127 0.00121 0.00000 -0.00002 0.00002 0.00000 0.00121 D128 -3.14136 0.00000 -0.00002 0.00002 0.00000 -3.14136 D129 -3.14011 0.00000 -0.00001 0.00001 0.00000 -3.14011 D130 0.00051 0.00000 0.00000 0.00001 0.00000 0.00051 D131 -0.00100 0.00000 -0.00004 0.00003 0.00000 -0.00100 D132 3.14001 0.00000 -0.00005 0.00006 0.00000 3.14001 D133 3.14157 0.00000 -0.00004 0.00004 0.00000 3.14157 D134 -0.00060 0.00000 -0.00006 0.00006 0.00000 -0.00060 D135 -0.00161 0.00000 0.00004 -0.00004 0.00000 -0.00161 D136 3.14068 0.00000 0.00006 -0.00005 0.00001 3.14069 D137 3.14057 0.00000 0.00006 -0.00006 -0.00001 3.14057 D138 -0.00033 0.00000 0.00007 -0.00007 0.00001 -0.00032 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.051781 0.001800 NO RMS Displacement 0.006524 0.001200 NO Predicted change in Energy=-2.933933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410415 0.569117 0.011987 2 6 0 -1.342478 -0.830284 -0.032969 3 6 0 -0.091679 -1.454990 -0.120302 4 6 0 1.087338 -0.699208 -0.121043 5 6 0 1.007100 0.699436 -0.089585 6 6 0 -0.241449 1.337156 -0.030942 7 6 0 -2.593449 -1.597474 -0.003138 8 7 0 2.308820 -1.395875 -0.196408 9 6 0 -0.354891 2.800819 -0.019068 10 7 0 -3.796914 -1.067430 -0.075082 11 6 0 -4.674629 -2.133221 -0.010377 12 6 0 -3.962039 -3.352842 0.106077 13 7 0 -2.632292 -2.977598 0.103280 14 7 0 0.675933 3.634844 -0.422152 15 6 0 0.222384 4.935306 -0.298470 16 6 0 -1.093347 4.804866 0.211678 17 7 0 -1.418700 3.469792 0.371430 18 6 0 -6.075942 -2.147000 -0.044231 19 6 0 -6.718462 -3.376430 0.041945 20 6 0 -5.992098 -4.579649 0.159445 21 6 0 -4.600356 -4.591257 0.193531 22 6 0 0.805593 6.174786 -0.566241 23 6 0 0.029129 7.300197 -0.302672 24 6 0 -1.279395 7.190514 0.211077 25 6 0 -1.854014 5.952319 0.474105 26 6 0 3.359524 -0.973960 0.429541 27 6 0 4.642394 -1.635969 0.324008 28 6 0 4.811078 -2.790259 -0.492889 29 6 0 6.072665 -3.400510 -0.569586 30 6 0 7.143419 -2.882303 0.146252 31 6 0 6.992023 -1.746610 0.958095 32 6 0 5.750440 -1.138096 1.039873 33 8 0 3.797567 -3.316725 -1.193498 34 1 0 -2.375016 1.058355 0.063046 35 1 0 0.007719 -2.533798 -0.184563 36 1 0 1.924299 1.279337 -0.115243 37 1 0 -1.842724 -3.591874 0.218876 38 1 0 1.529487 3.345226 -0.872127 39 1 0 -6.628529 -1.217756 -0.134532 40 1 0 -7.803232 -3.416544 0.018827 41 1 0 -6.530959 -5.520076 0.224374 42 1 0 -4.045429 -5.520176 0.283208 43 1 0 1.813499 6.263967 -0.960120 44 1 0 0.442120 8.285563 -0.496206 45 1 0 -1.847252 8.095795 0.403150 46 1 0 -2.860774 5.860991 0.867898 47 1 0 3.313412 -0.094231 1.084663 48 1 0 6.180212 -4.278038 -1.197972 49 1 0 8.112970 -3.366996 0.075186 50 1 0 7.836186 -1.352341 1.513579 51 1 0 5.612130 -0.258082 1.663652 52 1 0 2.992760 -2.758377 -1.011791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942753 0.0814164 0.0443437 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5062482473 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38262831 A.U. after 9 cycles Convg = 0.7931D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017950 0.000005182 -0.000029618 2 6 -0.000054252 0.000014648 0.000031929 3 6 -0.000001140 0.000024036 -0.000033544 4 6 -0.000004759 0.000018305 0.000015313 5 6 0.000011301 -0.000006519 -0.000000783 6 6 -0.000018669 -0.000005665 0.000020648 7 6 0.000055306 0.000005497 0.000015442 8 7 -0.000000255 -0.000001901 0.000004901 9 6 -0.000002088 -0.000000674 -0.000002303 10 7 -0.000056573 -0.000008844 0.000035636 11 6 0.000026426 0.000009274 -0.000054450 12 6 0.000047397 -0.000007247 -0.000009931 13 7 -0.000009340 -0.000036621 0.000011630 14 7 0.000003872 -0.000003547 -0.000001794 15 6 -0.000000232 -0.000000088 0.000001046 16 6 0.000001401 -0.000001974 -0.000001648 17 7 0.000002362 0.000002478 0.000000505 18 6 -0.000010840 -0.000000793 0.000001300 19 6 0.000000297 -0.000001629 -0.000007612 20 6 0.000005884 -0.000001372 -0.000001338 21 6 -0.000004242 0.000005008 0.000005387 22 6 0.000001033 -0.000000019 -0.000002037 23 6 0.000001697 -0.000001532 0.000000787 24 6 -0.000000453 0.000000091 -0.000000748 25 6 0.000000232 0.000000055 -0.000000432 26 6 -0.000003652 0.000010909 0.000006517 27 6 0.000002461 -0.000007218 0.000002438 28 6 -0.000000164 0.000004666 -0.000002117 29 6 -0.000002355 -0.000000521 0.000000927 30 6 0.000001033 -0.000000418 0.000001893 31 6 -0.000000226 0.000000414 0.000000831 32 6 -0.000000255 0.000000029 -0.000001233 33 8 -0.000005869 0.000000188 0.000000427 34 1 -0.000003621 -0.000002218 0.000009091 35 1 0.000027989 -0.000073124 -0.000008699 36 1 -0.000001518 -0.000000444 0.000003741 37 1 -0.000032998 0.000066471 -0.000010102 38 1 -0.000002329 0.000002467 -0.000000800 39 1 0.000001267 0.000000247 0.000000308 40 1 0.000000317 0.000000877 -0.000000652 41 1 0.000000033 0.000001071 -0.000001171 42 1 -0.000002559 0.000000441 -0.000000876 43 1 0.000000299 -0.000001010 0.000000565 44 1 0.000001418 -0.000000918 0.000000632 45 1 0.000000958 -0.000000885 0.000000202 46 1 0.000001289 -0.000000582 -0.000000632 47 1 -0.000000003 -0.000004585 -0.000002246 48 1 -0.000000132 -0.000000182 0.000000437 49 1 -0.000000870 -0.000000283 0.000000343 50 1 -0.000000410 -0.000000042 0.000001594 51 1 0.000000294 -0.000000966 0.000000973 52 1 0.000007287 -0.000000538 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073124 RMS 0.000015406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062259 RMS 0.000011250 Search for a local minimum. Step number 57 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 DE= -3.07D-06 DEPred=-2.93D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 2.40D-02 DXNew= 2.3958D-01 7.2050D-02 Trust test= 1.04D+00 RLast= 2.40D-02 DXMaxT set to 1.42D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00004 0.00077 0.00137 0.00369 0.00798 Eigenvalues --- 0.00879 0.01117 0.01540 0.01674 0.01748 Eigenvalues --- 0.01778 0.01833 0.01871 0.01910 0.01917 Eigenvalues --- 0.01929 0.01949 0.01950 0.01998 0.02014 Eigenvalues --- 0.02020 0.02023 0.02028 0.02031 0.02042 Eigenvalues --- 0.02048 0.02067 0.02070 0.02077 0.02078 Eigenvalues --- 0.02093 0.02108 0.02113 0.02113 0.02124 Eigenvalues --- 0.02132 0.02152 0.02156 0.02162 0.02171 Eigenvalues --- 0.02214 0.02223 0.02323 0.02370 0.02748 Eigenvalues --- 0.03088 0.03507 0.04124 0.07185 0.11731 Eigenvalues --- 0.12782 0.13864 0.15161 0.15494 0.15807 Eigenvalues --- 0.15896 0.15972 0.15988 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16023 0.16040 0.19552 0.19791 0.21643 Eigenvalues --- 0.21819 0.21972 0.22025 0.22347 0.22497 Eigenvalues --- 0.22626 0.22766 0.23116 0.23388 0.23687 Eigenvalues --- 0.23944 0.24053 0.24248 0.24307 0.24691 Eigenvalues --- 0.24730 0.24985 0.25111 0.26324 0.28222 Eigenvalues --- 0.28457 0.29114 0.30627 0.33251 0.33374 Eigenvalues --- 0.33392 0.33400 0.33407 0.33413 0.33439 Eigenvalues --- 0.33457 0.33537 0.33558 0.33597 0.33629 Eigenvalues --- 0.33652 0.33752 0.34051 0.34193 0.35151 Eigenvalues --- 0.35409 0.36510 0.38119 0.38281 0.39037 Eigenvalues --- 0.40025 0.40439 0.40694 0.40844 0.41054 Eigenvalues --- 0.41194 0.41453 0.41686 0.41972 0.42529 Eigenvalues --- 0.43026 0.43231 0.43807 0.44346 0.44738 Eigenvalues --- 0.44959 0.45412 0.45531 0.45934 0.46240 Eigenvalues --- 0.46637 0.47174 0.47440 0.47459 0.48183 Eigenvalues --- 0.48663 0.48745 0.49301 0.50268 0.52369 Eigenvalues --- 0.56407 0.58295 0.59255 0.70204 0.76848 Eigenvalue 1 is 4.04D-05 Eigenvector: D62 D40 D38 D60 D16 1 0.41777 -0.37892 -0.36682 0.36667 -0.26576 D14 D15 D13 D34 D32 1 -0.26112 -0.25220 -0.24755 -0.13475 -0.08745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.02784333D-06. DidBck=F Rises=F RFO-DIIS coefs: 9.26875 -5.82684 -2.55592 0.06780 0.04621 Iteration 1 RMS(Cart)= 0.07696787 RMS(Int)= 0.00326482 Iteration 2 RMS(Cart)= 0.00562056 RMS(Int)= 0.00009831 Iteration 3 RMS(Cart)= 0.00002770 RMS(Int)= 0.00009742 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64896 0.00001 -0.00055 0.00022 -0.00033 2.64863 R2 2.64441 -0.00001 0.00030 -0.00015 0.00015 2.64455 R3 2.04616 0.00000 0.00007 -0.00004 0.00003 2.04619 R4 2.64722 0.00002 0.00010 -0.00029 -0.00018 2.64704 R5 2.77371 -0.00003 -0.00024 -0.00027 -0.00050 2.77321 R6 2.64649 -0.00002 -0.00005 0.00013 0.00008 2.64657 R7 2.05089 0.00000 0.00003 0.00013 0.00016 2.05105 R8 2.64807 -0.00001 0.00025 -0.00004 0.00022 2.64828 R9 2.66112 0.00000 -0.00010 0.00001 -0.00009 2.66103 R10 2.65169 0.00001 0.00001 0.00014 0.00014 2.65183 R11 2.05120 0.00000 0.00000 -0.00001 -0.00002 2.05118 R12 2.77431 0.00001 -0.00009 0.00024 0.00015 2.77446 R13 2.48874 0.00002 -0.00065 0.00015 -0.00054 2.48820 R14 2.61683 -0.00001 0.00039 -0.00023 0.00029 2.61712 R15 2.44484 0.00000 -0.00003 -0.00004 -0.00007 2.44478 R16 2.61894 0.00000 0.00002 0.00000 0.00001 2.61895 R17 2.48677 0.00000 -0.00001 -0.00006 -0.00007 2.48670 R18 2.61198 -0.00006 0.00093 -0.00024 0.00052 2.61251 R19 2.67836 0.00001 0.00003 0.00012 0.00011 2.67848 R20 2.64900 0.00000 -0.00015 0.00005 -0.00010 2.64890 R21 2.61100 -0.00003 0.00048 0.00002 0.00064 2.61164 R22 2.63802 0.00000 -0.00011 0.00003 -0.00006 2.63796 R23 1.90302 -0.00002 0.00024 0.00013 0.00037 1.90339 R24 2.61316 0.00000 0.00002 0.00012 0.00014 2.61330 R25 1.90376 0.00000 0.00005 -0.00005 0.00001 1.90377 R26 2.67809 0.00000 -0.00001 -0.00007 -0.00009 2.67801 R27 2.63761 0.00000 -0.00002 0.00003 0.00001 2.63762 R28 2.61425 0.00000 0.00008 0.00010 0.00018 2.61443 R29 2.64840 0.00000 0.00001 -0.00003 -0.00002 2.64838 R30 2.62649 -0.00001 0.00012 -0.00005 0.00006 2.62654 R31 2.05016 0.00000 -0.00001 -0.00001 -0.00002 2.05014 R32 2.66521 0.00000 -0.00013 0.00003 -0.00012 2.66510 R33 2.05178 0.00000 0.00000 0.00000 0.00001 2.05179 R34 2.63089 0.00000 0.00006 -0.00005 0.00001 2.63090 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05179 0.00000 -0.00001 0.00000 -0.00002 2.05178 R37 2.63135 0.00000 -0.00003 0.00001 -0.00001 2.63133 R38 2.05187 0.00000 0.00001 -0.00002 -0.00001 2.05186 R39 2.66458 0.00000 -0.00002 -0.00001 -0.00003 2.66455 R40 2.05187 0.00000 -0.00001 0.00001 0.00000 2.05187 R41 2.62699 0.00000 0.00002 -0.00001 0.00001 2.62700 R42 2.05180 0.00000 -0.00001 0.00000 -0.00001 2.05179 R43 2.05014 0.00000 0.00000 -0.00001 -0.00001 2.05013 R44 2.73531 0.00000 0.00006 -0.00004 0.00002 2.73533 R45 2.07460 0.00000 0.00002 0.00001 0.00004 2.07464 R46 2.69123 -0.00001 -0.00007 0.00010 0.00003 2.69126 R47 2.66452 0.00000 0.00004 -0.00004 -0.00001 2.66451 R48 2.65228 0.00000 0.00004 -0.00001 0.00003 2.65231 R49 2.53197 0.00000 -0.00022 0.00009 -0.00013 2.53184 R50 2.62358 0.00000 -0.00004 0.00000 -0.00004 2.62354 R51 2.04971 0.00000 0.00000 0.00001 0.00001 2.04973 R52 2.65357 0.00000 0.00005 -0.00001 0.00004 2.65361 R53 2.05277 0.00000 0.00000 -0.00001 -0.00001 2.05276 R54 2.61746 0.00000 -0.00002 -0.00001 -0.00003 2.61744 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05508 0.00000 0.00001 -0.00001 0.00000 2.05507 R57 1.88261 -0.00001 -0.00019 -0.00002 -0.00021 1.88240 A1 2.10186 0.00000 -0.00070 -0.00010 -0.00080 2.10106 A2 2.08950 -0.00001 0.00081 -0.00016 0.00064 2.09014 A3 2.09167 0.00001 -0.00010 0.00027 0.00016 2.09183 A4 2.08342 -0.00002 0.00097 0.00005 0.00102 2.08444 A5 2.07127 -0.00002 0.00233 0.00030 0.00262 2.07389 A6 2.12842 0.00004 -0.00332 -0.00034 -0.00366 2.12475 A7 2.10723 0.00002 -0.00042 0.00001 -0.00043 2.10679 A8 2.12793 0.00002 -0.00254 -0.00022 -0.00281 2.12512 A9 2.04802 -0.00004 0.00304 0.00021 0.00320 2.05122 A10 2.08338 0.00000 -0.00042 0.00004 -0.00036 2.08301 A11 2.05250 -0.00001 0.00003 -0.00020 -0.00017 2.05233 A12 2.14677 0.00001 0.00026 0.00017 0.00043 2.14720 A13 2.10076 -0.00001 0.00044 -0.00013 0.00032 2.10107 A14 2.07639 0.00000 0.00012 0.00041 0.00053 2.07692 A15 2.10603 0.00001 -0.00058 -0.00028 -0.00086 2.10517 A16 2.08878 0.00001 -0.00003 0.00012 0.00009 2.08887 A17 2.07418 0.00000 0.00038 -0.00031 0.00007 2.07426 A18 2.12021 0.00000 -0.00035 0.00020 -0.00015 2.12006 A19 2.17407 -0.00003 0.00263 0.00019 0.00271 2.17678 A20 2.14886 0.00004 -0.00376 -0.00031 -0.00419 2.14467 A21 1.96025 -0.00001 0.00112 0.00011 0.00148 1.96173 A22 2.11439 0.00000 0.00019 0.00011 0.00030 2.11469 A23 2.14142 0.00000 -0.00041 0.00021 -0.00020 2.14122 A24 2.17936 0.00000 0.00025 -0.00019 0.00007 2.17943 A25 1.96240 0.00000 0.00014 -0.00002 0.00013 1.96253 A26 1.84147 0.00001 -0.00077 -0.00009 -0.00090 1.84057 A27 1.92634 -0.00001 0.00024 0.00005 0.00025 1.92659 A28 2.26692 0.00000 -0.00023 -0.00002 -0.00026 2.26666 A29 2.08993 0.00000 -0.00001 -0.00003 0.00001 2.08994 A30 1.82348 0.00001 0.00012 -0.00003 0.00031 1.82379 A31 2.13961 -0.00001 0.00000 -0.00002 -0.00009 2.13952 A32 2.32009 0.00000 -0.00012 0.00005 -0.00023 2.31987 A33 1.87321 -0.00001 -0.00076 -0.00005 -0.00121 1.87200 A34 2.20778 0.00002 -0.00442 0.00005 -0.00539 2.20238 A35 2.20023 -0.00001 0.00092 0.00002 -0.00013 2.20010 A36 1.87128 0.00000 -0.00014 0.00002 -0.00011 1.87117 A37 2.19827 0.00000 -0.00058 0.00010 -0.00047 2.19780 A38 2.19963 0.00000 0.00004 0.00011 0.00017 2.19979 A39 1.82363 0.00000 0.00006 -0.00001 0.00005 1.82368 A40 2.31983 0.00000 -0.00012 0.00011 -0.00002 2.31982 A41 2.13972 0.00000 0.00006 -0.00010 -0.00004 2.13968 A42 1.92702 0.00000 0.00000 -0.00002 0.00000 1.92702 A43 2.08973 0.00000 -0.00009 0.00011 0.00002 2.08975 A44 2.26643 0.00000 0.00008 -0.00010 -0.00002 2.26641 A45 1.84026 0.00000 -0.00014 0.00005 -0.00007 1.84018 A46 2.05932 0.00000 0.00000 0.00001 0.00001 2.05933 A47 2.09759 0.00000 -0.00002 0.00000 -0.00002 2.09757 A48 2.12627 0.00000 0.00002 -0.00001 0.00001 2.12628 A49 2.11966 0.00000 0.00003 0.00000 0.00001 2.11967 A50 2.08659 0.00000 -0.00002 -0.00002 -0.00004 2.08655 A51 2.07693 0.00000 0.00000 0.00002 0.00003 2.07696 A52 2.12233 0.00001 -0.00006 0.00003 -0.00003 2.12230 A53 2.08092 0.00000 0.00003 0.00000 0.00003 2.08095 A54 2.07993 0.00000 0.00003 -0.00004 0.00000 2.07993 A55 2.03551 0.00000 0.00004 0.00000 0.00008 2.03559 A56 2.12993 0.00000 -0.00007 0.00005 -0.00004 2.12989 A57 2.11774 0.00000 0.00002 -0.00004 -0.00004 2.11770 A58 2.03579 0.00000 0.00002 0.00000 0.00003 2.03582 A59 2.12986 0.00000 -0.00006 0.00004 -0.00002 2.12984 A60 2.11753 0.00000 0.00004 -0.00005 -0.00001 2.11753 A61 2.12184 0.00000 -0.00006 0.00006 0.00000 2.12184 A62 2.08017 0.00000 0.00006 -0.00009 -0.00003 2.08014 A63 2.08118 0.00000 0.00000 0.00003 0.00003 2.08121 A64 2.11978 0.00000 0.00003 -0.00007 -0.00004 2.11973 A65 2.07710 0.00000 0.00000 0.00003 0.00003 2.07713 A66 2.08631 0.00000 -0.00002 0.00004 0.00002 2.08633 A67 2.05949 0.00000 0.00004 -0.00001 0.00003 2.05952 A68 2.09754 0.00000 0.00005 -0.00001 0.00004 2.09758 A69 2.12615 0.00000 -0.00009 0.00002 -0.00007 2.12608 A70 2.13573 0.00000 0.00015 -0.00004 0.00011 2.13584 A71 2.11289 0.00000 0.00011 -0.00006 0.00005 2.11295 A72 2.03446 0.00000 -0.00025 0.00009 -0.00016 2.03430 A73 2.11472 0.00000 0.00005 0.00008 0.00013 2.11485 A74 2.09206 0.00000 -0.00003 -0.00013 -0.00016 2.09190 A75 2.07640 0.00000 -0.00003 0.00005 0.00002 2.07643 A76 2.08315 0.00000 0.00002 -0.00009 -0.00007 2.08308 A77 2.12800 0.00000 0.00001 0.00024 0.00026 2.12826 A78 2.07204 0.00000 -0.00003 -0.00016 -0.00019 2.07185 A79 2.09761 0.00000 0.00001 0.00005 0.00006 2.09767 A80 2.06298 0.00000 -0.00002 -0.00002 -0.00005 2.06293 A81 2.12259 0.00000 0.00002 -0.00003 -0.00001 2.12258 A82 2.11394 0.00000 -0.00001 -0.00001 -0.00002 2.11392 A83 2.08070 0.00000 0.00000 -0.00001 -0.00001 2.08069 A84 2.08854 0.00000 0.00002 0.00002 0.00003 2.08858 A85 2.07841 0.00000 -0.00002 0.00001 -0.00001 2.07841 A86 2.10149 0.00000 0.00001 0.00000 0.00001 2.10150 A87 2.10328 0.00000 0.00001 -0.00001 0.00000 2.10328 A88 2.11685 0.00000 0.00003 -0.00002 0.00001 2.11686 A89 2.06804 0.00000 -0.00004 0.00004 0.00000 2.06803 A90 2.09830 0.00000 0.00001 -0.00002 -0.00001 2.09829 A91 1.87076 -0.00001 -0.00023 0.00057 0.00034 1.87111 D1 0.00093 -0.00001 -0.00394 -0.00063 -0.00457 -0.00364 D2 -3.12786 0.00000 -0.00164 -0.00117 -0.00281 -3.13068 D3 3.12407 -0.00001 -0.00407 -0.00019 -0.00426 3.11981 D4 -0.00472 0.00000 -0.00177 -0.00074 -0.00251 -0.00723 D5 -0.02463 0.00000 -0.00039 0.00008 -0.00030 -0.02493 D6 3.11247 0.00000 0.00171 0.00035 0.00207 3.11454 D7 3.13544 0.00000 -0.00027 -0.00035 -0.00062 3.13482 D8 -0.01065 0.00000 0.00184 -0.00008 0.00175 -0.00889 D9 0.03481 0.00001 0.00579 0.00055 0.00634 0.04115 D10 -3.11232 0.00004 0.02211 0.00116 0.02325 -3.08908 D11 -3.12002 0.00001 0.00345 0.00112 0.00458 -3.11544 D12 0.01603 0.00003 0.01977 0.00173 0.02149 0.03752 D13 0.12814 0.00004 0.12361 0.00394 0.12756 0.25570 D14 -3.01530 0.00005 0.12110 0.00482 0.12590 -2.88940 D15 -3.00030 0.00005 0.12594 0.00337 0.12932 -2.87098 D16 0.13944 0.00006 0.12343 0.00425 0.12766 0.26711 D17 -0.04622 -0.00001 -0.00325 0.00007 -0.00317 -0.04939 D18 3.12946 0.00000 0.00022 -0.00021 0.00003 3.12949 D19 3.10067 -0.00003 -0.01881 -0.00051 -0.01936 3.08131 D20 -0.00683 -0.00002 -0.01534 -0.00080 -0.01616 -0.02299 D21 0.02206 0.00000 -0.00114 -0.00062 -0.00177 0.02029 D22 -3.11537 0.00000 0.00101 -0.00069 0.00031 -3.11506 D23 3.12763 -0.00001 -0.00482 -0.00033 -0.00516 3.12247 D24 -0.00980 -0.00001 -0.00268 -0.00040 -0.00308 -0.01288 D25 -2.52738 0.00000 -0.00329 0.00045 -0.00284 -2.53022 D26 0.64964 0.00001 0.00034 0.00016 0.00050 0.65014 D27 0.01304 0.00000 0.00296 0.00054 0.00350 0.01654 D28 -3.12394 0.00000 0.00079 0.00027 0.00107 -3.12287 D29 -3.13279 0.00000 0.00078 0.00062 0.00139 -3.13140 D30 0.01342 0.00000 -0.00138 0.00034 -0.00104 0.01238 D31 -2.82265 0.00000 0.00569 -0.00119 0.00451 -2.81814 D32 0.32455 0.00000 0.00616 -0.00164 0.00452 0.32907 D33 0.31437 0.00000 0.00784 -0.00091 0.00692 0.32129 D34 -2.82162 0.00000 0.00830 -0.00137 0.00693 -2.81469 D35 -3.14017 0.00000 0.00166 0.00016 0.00175 -3.13841 D36 0.00310 -0.00001 0.00393 -0.00064 0.00326 0.00637 D37 3.13757 0.00000 -0.00503 -0.00020 -0.00518 3.13239 D38 0.06035 0.00002 0.06611 -0.00049 0.06546 0.12581 D39 -0.00567 0.00001 -0.00726 0.00058 -0.00665 -0.01232 D40 -3.08289 0.00003 0.06388 0.00029 0.06399 -3.01890 D41 -3.09347 0.00000 -0.00080 -0.00044 -0.00124 -3.09471 D42 0.06382 0.00000 -0.00099 -0.00039 -0.00138 0.06244 D43 3.12823 0.00000 -0.00054 0.00060 0.00006 3.12829 D44 0.15759 0.00000 0.00329 -0.00081 0.00248 0.16007 D45 -0.01834 0.00000 -0.00095 0.00101 0.00005 -0.01828 D46 -2.98898 0.00000 0.00288 -0.00041 0.00247 -2.98651 D47 -3.13640 0.00000 0.00006 -0.00018 -0.00012 -3.13653 D48 0.01029 0.00000 0.00047 -0.00059 -0.00011 0.01018 D49 0.00058 0.00001 0.00081 0.00046 0.00129 0.00188 D50 -3.14068 0.00000 0.00153 0.00009 0.00163 -3.13905 D51 -0.00389 0.00000 -0.00505 -0.00012 -0.00517 -0.00907 D52 3.13918 -0.00001 -0.00238 -0.00081 -0.00321 3.13597 D53 3.13741 0.00000 -0.00569 0.00021 -0.00547 3.13194 D54 -0.00270 0.00000 -0.00301 -0.00048 -0.00351 -0.00621 D55 -3.13972 0.00000 0.00180 0.00057 0.00239 -3.13733 D56 0.00106 0.00000 0.00110 0.00041 0.00152 0.00258 D57 0.00223 0.00000 0.00258 0.00018 0.00276 0.00498 D58 -3.14018 0.00000 0.00187 0.00001 0.00188 -3.13829 D59 0.00553 0.00000 0.00712 -0.00026 0.00684 0.01237 D60 3.08311 -0.00003 -0.06385 0.00003 -0.06393 3.01918 D61 -3.13777 0.00000 0.00404 0.00054 0.00458 -3.13319 D62 -0.06019 -0.00002 -0.06692 0.00083 -0.06618 -0.12638 D63 0.00133 0.00001 0.00127 0.00048 0.00177 0.00310 D64 -3.14083 0.00000 0.00063 0.00025 0.00089 -3.13994 D65 -3.13830 0.00000 0.00481 -0.00043 0.00436 -3.13394 D66 0.00273 0.00000 0.00416 -0.00066 0.00348 0.00620 D67 0.01760 0.00000 0.00097 -0.00094 0.00003 0.01763 D68 -3.12780 0.00000 0.00059 -0.00070 -0.00011 -3.12792 D69 2.98807 0.00000 -0.00294 0.00047 -0.00247 2.98560 D70 -0.15734 0.00000 -0.00332 0.00071 -0.00261 -0.15995 D71 -0.01217 0.00000 -0.00073 0.00063 -0.00010 -0.01227 D72 3.13016 0.00000 -0.00053 0.00045 -0.00008 3.13007 D73 3.13273 0.00000 -0.00040 0.00042 0.00002 3.13276 D74 -0.00812 0.00000 -0.00020 0.00024 0.00004 -0.00808 D75 -3.13355 0.00000 0.00041 -0.00027 0.00014 -3.13341 D76 0.00789 0.00000 0.00037 -0.00019 0.00018 0.00807 D77 0.00366 0.00000 -0.00003 0.00000 -0.00002 0.00364 D78 -3.13808 0.00000 -0.00007 0.00009 0.00002 -3.13807 D79 0.00147 0.00000 0.00017 -0.00004 0.00013 0.00160 D80 -3.14096 0.00000 -0.00005 0.00017 0.00011 -3.14085 D81 0.00671 0.00000 0.00027 -0.00029 -0.00003 0.00669 D82 -3.13794 0.00000 -0.00013 -0.00004 -0.00017 -3.13811 D83 -3.13398 0.00000 0.00051 -0.00052 -0.00001 -3.13398 D84 0.00455 0.00000 0.00011 -0.00026 -0.00015 0.00440 D85 -0.00057 0.00000 -0.00061 0.00010 -0.00050 -0.00107 D86 3.14092 0.00000 -0.00072 -0.00008 -0.00080 3.14012 D87 -3.14133 0.00000 0.00011 0.00027 0.00039 -3.14095 D88 0.00015 0.00000 0.00000 0.00009 0.00009 0.00024 D89 -0.00078 0.00000 -0.00113 -0.00009 -0.00122 -0.00200 D90 3.14141 0.00000 -0.00018 -0.00019 -0.00037 3.14104 D91 3.14092 0.00000 -0.00101 0.00009 -0.00092 3.14000 D92 -0.00007 0.00000 -0.00006 -0.00001 -0.00008 -0.00015 D93 0.00040 0.00000 0.00078 -0.00020 0.00058 0.00098 D94 -3.14063 0.00000 0.00142 0.00003 0.00145 -3.13918 D95 3.14139 0.00000 -0.00016 -0.00010 -0.00027 3.14112 D96 0.00036 0.00000 0.00048 0.00013 0.00061 0.00097 D97 0.00186 0.00000 0.00018 -0.00019 -0.00001 0.00186 D98 -3.14129 0.00000 0.00006 0.00002 0.00008 -3.14120 D99 -3.13958 0.00000 0.00022 -0.00027 -0.00005 -3.13963 D100 0.00046 0.00000 0.00010 -0.00006 0.00004 0.00050 D101 -0.00302 0.00000 -0.00011 0.00013 0.00002 -0.00300 D102 3.13947 0.00000 0.00000 0.00012 0.00012 3.13958 D103 3.14013 0.00000 0.00001 -0.00008 -0.00007 3.14006 D104 -0.00057 0.00000 0.00011 -0.00009 0.00003 -0.00054 D105 -0.00140 0.00000 -0.00012 0.00012 0.00000 -0.00140 D106 -3.13988 0.00000 0.00028 -0.00014 0.00014 -3.13973 D107 3.13929 0.00000 -0.00023 0.00013 -0.00010 3.13919 D108 0.00081 0.00000 0.00018 -0.00013 0.00005 0.00086 D109 0.00926 0.00000 -0.00125 0.00131 0.00006 0.00933 D110 -3.13095 0.00000 -0.00085 0.00125 0.00040 -3.13055 D111 3.13582 0.00000 -0.00106 0.00126 0.00020 3.13602 D112 -0.00439 0.00000 -0.00066 0.00120 0.00054 -0.00385 D113 3.13931 0.00000 0.00051 -0.00019 0.00032 3.13963 D114 -0.00387 0.00000 0.00055 -0.00033 0.00022 -0.00365 D115 -0.00365 0.00000 0.00012 -0.00013 -0.00002 -0.00366 D116 3.13636 0.00000 0.00015 -0.00026 -0.00012 3.13624 D117 -3.13902 0.00000 -0.00049 0.00004 -0.00046 -3.13948 D118 0.00188 0.00000 -0.00048 0.00004 -0.00044 0.00144 D119 0.00392 0.00000 -0.00010 -0.00003 -0.00012 0.00380 D120 -3.13836 0.00000 -0.00009 -0.00003 -0.00011 -3.13848 D121 0.00115 0.00000 -0.00007 0.00022 0.00015 0.00130 D122 -3.14071 0.00000 -0.00004 0.00013 0.00010 -3.14061 D123 -3.13891 0.00000 -0.00010 0.00035 0.00025 -3.13866 D124 0.00242 0.00000 -0.00007 0.00026 0.00020 0.00261 D125 -0.00336 0.00000 0.00072 -0.00048 0.00024 -0.00312 D126 3.13665 0.00000 0.00075 -0.00061 0.00014 3.13680 D127 0.00121 0.00000 0.00000 -0.00016 -0.00016 0.00105 D128 -3.14136 0.00000 0.00001 -0.00005 -0.00003 -3.14139 D129 -3.14011 0.00000 -0.00003 -0.00007 -0.00010 -3.14021 D130 0.00051 0.00000 -0.00002 0.00005 0.00002 0.00053 D131 -0.00100 0.00000 0.00002 0.00000 0.00002 -0.00098 D132 3.14001 0.00000 0.00009 -0.00002 0.00007 3.14007 D133 3.14157 0.00000 0.00001 -0.00011 -0.00011 3.14146 D134 -0.00060 0.00000 0.00008 -0.00014 -0.00006 -0.00066 D135 -0.00161 0.00000 0.00003 0.00009 0.00012 -0.00149 D136 3.14069 0.00000 0.00002 0.00009 0.00011 3.14080 D137 3.14057 0.00000 -0.00004 0.00012 0.00008 3.14064 D138 -0.00032 0.00000 -0.00005 0.00012 0.00006 -0.00026 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.620241 0.001800 NO RMS Displacement 0.079381 0.001200 NO Predicted change in Energy=-2.098829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411014 0.581489 0.005810 2 6 0 -1.349631 -0.817912 -0.042943 3 6 0 -0.102604 -1.449396 -0.133854 4 6 0 1.080673 -0.700255 -0.126841 5 6 0 1.007686 0.698710 -0.087790 6 6 0 -0.237598 1.343152 -0.031452 7 6 0 -2.601965 -1.582456 -0.015665 8 7 0 2.298156 -1.403321 -0.206439 9 6 0 -0.342716 2.807450 -0.013131 10 7 0 -3.797491 -1.071069 -0.222780 11 6 0 -4.677465 -2.130369 -0.101214 12 6 0 -3.974184 -3.325093 0.193782 13 7 0 -2.646191 -2.944355 0.231881 14 7 0 0.691922 3.637107 -0.415481 15 6 0 0.246189 4.939692 -0.285102 16 6 0 -1.068867 4.814753 0.228028 17 7 0 -1.401617 3.480834 0.382958 18 6 0 -6.073307 -2.157937 -0.226616 19 6 0 -6.720441 -3.374896 -0.047539 20 6 0 -6.003835 -4.552497 0.250294 21 6 0 -4.617320 -4.550579 0.376089 22 6 0 0.835892 6.176914 -0.549106 23 6 0 0.066733 7.305685 -0.278621 24 6 0 -1.241024 7.201436 0.238159 25 6 0 -1.822123 5.965467 0.497410 26 6 0 3.351469 -0.991296 0.421634 27 6 0 4.630109 -1.660976 0.313075 28 6 0 4.791761 -2.812318 -0.509413 29 6 0 6.049460 -3.430289 -0.588405 30 6 0 7.123092 -2.922663 0.130661 31 6 0 6.978568 -1.789999 0.948005 32 6 0 5.740940 -1.173806 1.031977 33 8 0 3.775478 -3.329040 -1.213122 34 1 0 -2.373106 1.075803 0.055658 35 1 0 -0.013242 -2.527453 -0.222335 36 1 0 1.927668 1.274397 -0.107722 37 1 0 -1.871392 -3.523087 0.513422 38 1 0 1.541563 3.344159 -0.870683 39 1 0 -6.618454 -1.248269 -0.455295 40 1 0 -7.801303 -3.424971 -0.137557 41 1 0 -6.546054 -5.483754 0.383507 42 1 0 -4.069717 -5.460174 0.603308 43 1 0 1.843230 6.261911 -0.945342 44 1 0 0.484967 8.289432 -0.469118 45 1 0 -1.803120 8.109159 0.435549 46 1 0 -2.828397 5.878348 0.893386 47 1 0 3.311067 -0.114409 1.080961 48 1 0 6.151710 -4.305347 -1.221118 49 1 0 8.089509 -3.413288 0.057730 50 1 0 7.824919 -1.403963 1.505935 51 1 0 5.607990 -0.295928 1.659915 52 1 0 2.974007 -2.766705 -1.029587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0940345 0.0815419 0.0443709 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.3495091401 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38261685 A.U. after 12 cycles Convg = 0.7904D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068939 -0.000001561 0.000153776 2 6 0.000067700 0.000004054 -0.000188235 3 6 0.000107721 -0.000072543 0.000225580 4 6 0.000056353 -0.000047199 -0.000082852 5 6 -0.000050219 0.000002691 -0.000016679 6 6 0.000035430 0.000005774 -0.000116109 7 6 -0.000181463 0.000044616 -0.000152848 8 7 0.000000972 -0.000012344 0.000013150 9 6 0.000039890 -0.000089978 0.000051812 10 7 0.000219612 -0.000057518 -0.000140357 11 6 -0.000090707 0.000028325 0.000160368 12 6 -0.000127612 -0.000016449 0.000059724 13 7 -0.000022697 0.000038241 0.000012280 14 7 -0.000035037 0.000053314 -0.000002646 15 6 0.000025210 -0.000020261 0.000016022 16 6 -0.000028810 -0.000008591 0.000019678 17 7 -0.000010194 0.000062872 -0.000022390 18 6 0.000030212 0.000000103 0.000020541 19 6 0.000002015 0.000002339 0.000020712 20 6 -0.000038274 0.000024121 0.000008245 21 6 0.000024385 0.000003446 -0.000040576 22 6 0.000002709 -0.000003885 0.000008338 23 6 0.000008024 -0.000010777 -0.000001614 24 6 -0.000000958 -0.000000451 0.000007509 25 6 -0.000003838 0.000000565 -0.000004103 26 6 -0.000025847 -0.000019352 -0.000028278 27 6 -0.000011881 -0.000016084 -0.000000529 28 6 0.000005536 0.000010079 -0.000002634 29 6 0.000008624 0.000001761 0.000011603 30 6 -0.000002638 -0.000001110 -0.000014528 31 6 0.000012579 -0.000001434 0.000005278 32 6 0.000012596 -0.000002689 0.000012020 33 8 -0.000013242 0.000005402 -0.000028196 34 1 0.000009395 0.000002427 -0.000050443 35 1 -0.000206992 0.000213514 0.000047301 36 1 0.000014173 0.000008265 0.000006785 37 1 0.000229595 -0.000170870 0.000025343 38 1 0.000021748 -0.000001257 -0.000001107 39 1 0.000000832 0.000002360 -0.000008896 40 1 -0.000003364 -0.000001483 0.000000376 41 1 -0.000005390 0.000001718 -0.000002330 42 1 0.000002522 -0.000001593 0.000002151 43 1 0.000000716 -0.000001261 0.000001012 44 1 -0.000001011 0.000002194 0.000000508 45 1 0.000000398 0.000001151 -0.000001098 46 1 -0.000001298 0.000001356 0.000001822 47 1 0.000004062 0.000026825 0.000010307 48 1 -0.000003019 0.000004092 -0.000002885 49 1 0.000003217 0.000001905 0.000001290 50 1 0.000002559 -0.000001268 0.000000366 51 1 -0.000003038 0.000000477 -0.000002607 52 1 -0.000012316 0.000005975 0.000008039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229595 RMS 0.000060197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000375725 RMS 0.000057152 Search for a local minimum. Step number 58 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 39 42 43 41 44 45 47 48 49 50 51 52 54 55 56 57 58 DE= 1.15D-05 DEPred=-2.10D-05 R=-5.46D-01 Trust test=-5.46D-01 RLast= 2.91D-01 DXMaxT set to 7.12D-02 ITU= -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00012 0.00156 0.00176 0.00370 0.00770 Eigenvalues --- 0.00891 0.01203 0.01563 0.01703 0.01754 Eigenvalues --- 0.01772 0.01845 0.01892 0.01912 0.01920 Eigenvalues --- 0.01933 0.01951 0.01967 0.01998 0.02014 Eigenvalues --- 0.02022 0.02024 0.02029 0.02037 0.02045 Eigenvalues --- 0.02061 0.02064 0.02073 0.02078 0.02080 Eigenvalues --- 0.02092 0.02109 0.02113 0.02115 0.02126 Eigenvalues --- 0.02132 0.02152 0.02157 0.02165 0.02172 Eigenvalues --- 0.02212 0.02223 0.02302 0.02404 0.02827 Eigenvalues --- 0.03418 0.04106 0.04258 0.07150 0.11671 Eigenvalues --- 0.12920 0.13664 0.15226 0.15422 0.15764 Eigenvalues --- 0.15896 0.15923 0.15990 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16023 0.16035 0.18990 0.19776 0.21746 Eigenvalues --- 0.21926 0.22025 0.22058 0.22492 0.22526 Eigenvalues --- 0.22715 0.22793 0.23071 0.23485 0.23700 Eigenvalues --- 0.23806 0.24030 0.24211 0.24414 0.24730 Eigenvalues --- 0.24739 0.25004 0.25131 0.26399 0.27560 Eigenvalues --- 0.28518 0.28808 0.31405 0.33355 0.33386 Eigenvalues --- 0.33392 0.33400 0.33412 0.33438 0.33456 Eigenvalues --- 0.33519 0.33536 0.33573 0.33603 0.33629 Eigenvalues --- 0.33652 0.33756 0.34087 0.34163 0.34808 Eigenvalues --- 0.35626 0.36618 0.38137 0.38366 0.39253 Eigenvalues --- 0.40133 0.40591 0.40728 0.40889 0.41048 Eigenvalues --- 0.41263 0.41432 0.41644 0.41950 0.42482 Eigenvalues --- 0.43008 0.43360 0.43699 0.44293 0.44792 Eigenvalues --- 0.44951 0.45476 0.45572 0.45949 0.46415 Eigenvalues --- 0.46665 0.47281 0.47444 0.47461 0.48125 Eigenvalues --- 0.48677 0.48785 0.49273 0.50277 0.52364 Eigenvalues --- 0.56640 0.58191 0.58900 0.70614 0.78401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-4.62549969D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.25322 0.28298 1.84071 -1.37616 -0.00075 Iteration 1 RMS(Cart)= 0.04803577 RMS(Int)= 0.00125304 Iteration 2 RMS(Cart)= 0.00199196 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00002080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64863 -0.00008 0.00017 -0.00066 -0.00049 2.64814 R2 2.64455 0.00005 -0.00007 0.00062 0.00055 2.64510 R3 2.04619 0.00002 -0.00001 0.00007 0.00006 2.04625 R4 2.64704 -0.00002 0.00015 0.00062 0.00077 2.64781 R5 2.77321 -0.00005 0.00035 0.00037 0.00072 2.77393 R6 2.64657 0.00008 -0.00006 -0.00041 -0.00046 2.64610 R7 2.05105 0.00002 -0.00011 -0.00012 -0.00023 2.05082 R8 2.64828 0.00003 -0.00014 0.00039 0.00026 2.64854 R9 2.66103 -0.00003 0.00007 -0.00027 -0.00020 2.66083 R10 2.65183 0.00000 -0.00010 -0.00049 -0.00059 2.65124 R11 2.05118 0.00001 0.00002 0.00013 0.00015 2.05133 R12 2.77446 -0.00007 -0.00013 -0.00072 -0.00084 2.77362 R13 2.48820 -0.00011 0.00032 -0.00055 -0.00022 2.48798 R14 2.61712 0.00001 -0.00018 0.00063 0.00043 2.61755 R15 2.44478 0.00000 0.00004 -0.00001 0.00003 2.44481 R16 2.61895 -0.00003 0.00001 -0.00014 -0.00013 2.61882 R17 2.48670 0.00003 0.00003 0.00014 0.00017 2.48687 R18 2.61251 0.00025 -0.00024 0.00060 0.00039 2.61289 R19 2.67848 0.00000 -0.00010 -0.00012 -0.00021 2.67826 R20 2.64890 -0.00001 0.00006 -0.00015 -0.00008 2.64881 R21 2.61164 0.00008 -0.00041 0.00006 -0.00038 2.61126 R22 2.63796 -0.00002 0.00004 -0.00005 -0.00002 2.63795 R23 1.90339 0.00014 -0.00024 -0.00005 -0.00029 1.90309 R24 2.61330 -0.00003 -0.00008 -0.00015 -0.00023 2.61306 R25 1.90377 0.00002 0.00002 0.00015 0.00017 1.90393 R26 2.67801 0.00002 0.00005 0.00019 0.00025 2.67826 R27 2.63762 -0.00001 -0.00001 -0.00001 -0.00002 2.63760 R28 2.61443 -0.00002 -0.00014 -0.00017 -0.00031 2.61412 R29 2.64838 0.00000 0.00002 0.00010 0.00011 2.64850 R30 2.62654 0.00002 -0.00002 0.00010 0.00008 2.62662 R31 2.05014 0.00001 0.00002 0.00000 0.00002 2.05015 R32 2.66510 -0.00001 0.00007 -0.00006 0.00002 2.66512 R33 2.05179 0.00000 0.00000 0.00002 0.00002 2.05181 R34 2.63090 0.00002 0.00000 0.00011 0.00011 2.63101 R35 2.05189 0.00000 0.00001 0.00001 0.00002 2.05190 R36 2.05178 0.00000 0.00001 0.00001 0.00002 2.05180 R37 2.63133 0.00000 0.00001 -0.00005 -0.00005 2.63129 R38 2.05186 0.00000 0.00001 0.00001 0.00002 2.05188 R39 2.66455 0.00001 0.00002 0.00004 0.00006 2.66461 R40 2.05187 0.00000 0.00000 -0.00001 -0.00001 2.05186 R41 2.62700 0.00000 -0.00001 -0.00007 -0.00008 2.62692 R42 2.05179 0.00000 0.00001 0.00004 0.00005 2.05184 R43 2.05013 0.00000 0.00001 0.00002 0.00002 2.05016 R44 2.73533 -0.00001 0.00001 -0.00003 -0.00002 2.73531 R45 2.07464 0.00001 -0.00003 0.00002 -0.00001 2.07463 R46 2.69126 -0.00004 -0.00003 0.00003 0.00000 2.69126 R47 2.66451 0.00001 0.00001 0.00006 0.00007 2.66458 R48 2.65231 0.00001 -0.00002 0.00004 0.00002 2.65233 R49 2.53184 0.00001 0.00009 0.00013 0.00022 2.53205 R50 2.62354 0.00001 0.00003 -0.00004 -0.00002 2.62352 R51 2.04973 -0.00001 -0.00001 0.00002 0.00001 2.04974 R52 2.65361 -0.00001 -0.00003 0.00003 0.00001 2.65362 R53 2.05276 0.00000 0.00001 0.00002 0.00003 2.05279 R54 2.61744 0.00001 0.00002 -0.00004 -0.00002 2.61742 R55 2.04983 0.00000 0.00000 0.00001 0.00001 2.04984 R56 2.05507 0.00000 0.00000 0.00002 0.00002 2.05509 R57 1.88240 0.00001 0.00013 0.00017 0.00030 1.88270 A1 2.10106 -0.00006 0.00050 -0.00018 0.00032 2.10138 A2 2.09014 0.00008 -0.00037 0.00063 0.00025 2.09040 A3 2.09183 -0.00002 -0.00013 -0.00044 -0.00057 2.09127 A4 2.08444 0.00015 -0.00065 0.00028 -0.00037 2.08407 A5 2.07389 0.00023 -0.00166 0.00048 -0.00118 2.07272 A6 2.12475 -0.00038 0.00232 -0.00075 0.00156 2.12632 A7 2.10679 -0.00009 0.00029 -0.00009 0.00020 2.10700 A8 2.12512 -0.00018 0.00174 -0.00085 0.00089 2.12601 A9 2.05122 0.00027 -0.00198 0.00094 -0.00104 2.05018 A10 2.08301 -0.00002 0.00021 -0.00020 0.00001 2.08302 A11 2.05233 0.00005 0.00015 0.00022 0.00036 2.05269 A12 2.14720 -0.00003 -0.00029 -0.00002 -0.00031 2.14689 A13 2.10107 0.00004 -0.00019 0.00031 0.00011 2.10119 A14 2.07692 -0.00003 -0.00034 -0.00021 -0.00055 2.07637 A15 2.10517 -0.00001 0.00053 -0.00009 0.00044 2.10561 A16 2.08887 -0.00002 -0.00005 -0.00009 -0.00013 2.08873 A17 2.07426 0.00003 -0.00001 0.00098 0.00096 2.07522 A18 2.12006 -0.00001 0.00005 -0.00089 -0.00083 2.11923 A19 2.17678 0.00026 -0.00168 0.00066 -0.00099 2.17579 A20 2.14467 -0.00037 0.00267 -0.00087 0.00183 2.14650 A21 1.96173 0.00011 -0.00100 0.00020 -0.00084 1.96089 A22 2.11469 -0.00003 -0.00017 0.00029 0.00013 2.11482 A23 2.14122 -0.00001 0.00007 -0.00065 -0.00058 2.14064 A24 2.17943 0.00000 -0.00004 0.00059 0.00055 2.17998 A25 1.96253 0.00001 -0.00003 0.00005 0.00002 1.96255 A26 1.84057 -0.00010 0.00059 -0.00007 0.00053 1.84110 A27 1.92659 0.00004 -0.00015 -0.00005 -0.00019 1.92640 A28 2.26666 0.00000 0.00018 -0.00013 0.00004 2.26670 A29 2.08994 -0.00003 -0.00002 0.00018 0.00015 2.09009 A30 1.82379 -0.00005 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0.00002 0.00000 2.05952 A68 2.09758 0.00000 -0.00002 0.00009 0.00008 2.09766 A69 2.12608 0.00000 0.00003 -0.00011 -0.00008 2.12601 A70 2.13584 -0.00004 -0.00004 -0.00024 -0.00028 2.13555 A71 2.11295 0.00003 -0.00003 0.00027 0.00023 2.11318 A72 2.03430 0.00001 0.00008 -0.00003 0.00004 2.03435 A73 2.11485 -0.00005 -0.00007 0.00011 0.00004 2.11490 A74 2.09190 0.00005 0.00010 -0.00011 -0.00002 2.09189 A75 2.07643 0.00000 -0.00002 0.00000 -0.00003 2.07640 A76 2.08308 0.00001 0.00005 -0.00006 -0.00002 2.08306 A77 2.12826 -0.00004 -0.00018 0.00017 -0.00001 2.12824 A78 2.07185 0.00003 0.00013 -0.00010 0.00003 2.07188 A79 2.09767 0.00000 -0.00003 0.00006 0.00003 2.09770 A80 2.06293 0.00000 0.00003 -0.00004 0.00000 2.06293 A81 2.12258 0.00000 0.00000 -0.00003 -0.00002 2.12256 A82 2.11392 0.00000 0.00001 0.00000 0.00001 2.11392 A83 2.08069 0.00000 0.00001 0.00000 0.00001 2.08070 A84 2.08858 0.00000 -0.00002 0.00000 -0.00002 2.08856 A85 2.07841 -0.00001 0.00000 -0.00003 -0.00003 2.07838 A86 2.10150 0.00000 0.00000 0.00003 0.00002 2.10152 A87 2.10328 0.00001 0.00000 0.00001 0.00000 2.10328 A88 2.11686 0.00000 0.00000 0.00004 0.00004 2.11690 A89 2.06803 0.00000 0.00000 -0.00005 -0.00005 2.06798 A90 2.09829 0.00000 0.00000 0.00001 0.00001 2.09830 A91 1.87111 0.00001 -0.00024 0.00054 0.00030 1.87141 D1 -0.00364 0.00004 0.00288 -0.00027 0.00261 -0.00103 D2 -3.13068 0.00003 0.00187 -0.00043 0.00144 -3.12923 D3 3.11981 0.00001 0.00271 0.00042 0.00313 3.12294 D4 -0.00723 0.00001 0.00170 0.00026 0.00196 -0.00527 D5 -0.02493 -0.00001 0.00021 0.00064 0.00085 -0.02408 D6 3.11454 -0.00001 -0.00129 0.00108 -0.00021 3.11433 D7 3.13482 0.00001 0.00039 -0.00006 0.00033 3.13515 D8 -0.00889 0.00001 -0.00111 0.00038 -0.00073 -0.00962 D9 0.04115 -0.00004 -0.00401 -0.00033 -0.00434 0.03682 D10 -3.08908 -0.00011 -0.01468 -0.00076 -0.01543 -3.10451 D11 -3.11544 -0.00003 -0.00300 -0.00015 -0.00315 -3.11859 D12 0.03752 -0.00010 -0.01367 -0.00058 -0.01425 0.02327 D13 0.25570 -0.00010 -0.08176 0.00234 -0.07943 0.17627 D14 -2.88940 -0.00017 -0.08031 0.00044 -0.07986 -2.96926 D15 -2.87098 -0.00012 -0.08277 0.00216 -0.08061 -2.95159 D16 0.26711 -0.00018 -0.08131 0.00026 -0.08105 0.18606 D17 -0.04939 0.00002 0.00200 0.00056 0.00256 -0.04683 D18 3.12949 0.00001 0.00002 0.00076 0.00078 3.13028 D19 3.08131 0.00009 0.01223 0.00096 0.01320 3.09451 D20 -0.02299 0.00007 0.01025 0.00117 0.01142 -0.01157 D21 0.02029 0.00001 0.00113 -0.00018 0.00095 0.02125 D22 -3.11506 -0.00001 -0.00025 -0.00045 -0.00070 -3.11576 D23 3.12247 0.00003 0.00323 -0.00039 0.00285 3.12531 D24 -0.01288 0.00001 0.00185 -0.00065 0.00120 -0.01169 D25 -2.53022 0.00001 0.00178 0.00095 0.00272 -2.52750 D26 0.65014 -0.00001 -0.00029 0.00116 0.00087 0.65101 D27 0.01654 -0.00001 -0.00224 -0.00041 -0.00265 0.01389 D28 -3.12287 -0.00001 -0.00070 -0.00087 -0.00157 -3.12444 D29 -3.13140 0.00001 -0.00084 -0.00014 -0.00097 -3.13237 D30 0.01238 0.00001 0.00070 -0.00059 0.00011 0.01249 D31 -2.81814 -0.00001 -0.00191 0.00049 -0.00142 -2.81956 D32 0.32907 0.00001 -0.00179 0.00236 0.00057 0.32964 D33 0.32129 -0.00001 -0.00343 0.00093 -0.00250 0.31879 D34 -2.81469 0.00001 -0.00332 0.00281 -0.00051 -2.81520 D35 -3.13841 0.00000 -0.00119 0.00005 -0.00112 -3.13953 D36 0.00637 0.00006 -0.00252 0.00178 -0.00073 0.00563 D37 3.13239 0.00000 0.00339 -0.00113 0.00224 3.13463 D38 0.12581 -0.00006 -0.04153 0.00711 -0.03436 0.09144 D39 -0.01232 -0.00006 0.00469 -0.00282 0.00186 -0.01046 D40 -3.01890 -0.00012 -0.04023 0.00542 -0.03475 -3.05366 D41 -3.09471 0.00003 0.00099 0.00055 0.00153 -3.09318 D42 0.06244 0.00003 0.00075 0.00139 0.00215 0.06458 D43 3.12829 -0.00001 -0.00020 0.00136 0.00116 3.12945 D44 0.16007 0.00000 -0.00037 0.00210 0.00172 0.16180 D45 -0.01828 -0.00002 -0.00030 -0.00030 -0.00060 -0.01889 D46 -2.98651 -0.00001 -0.00047 0.00044 -0.00004 -2.98654 D47 -3.13653 0.00001 0.00016 -0.00117 -0.00102 -3.13754 D48 0.01018 0.00002 0.00026 0.00053 0.00079 0.01097 D49 0.00188 -0.00004 -0.00055 -0.00010 -0.00066 0.00122 D50 -3.13905 -0.00003 -0.00080 0.00011 -0.00069 -3.13974 D51 -0.00907 0.00000 0.00329 -0.00155 0.00174 -0.00733 D52 3.13597 0.00001 0.00212 -0.00025 0.00188 3.13785 D53 3.13194 -0.00001 0.00350 -0.00173 0.00177 3.13370 D54 -0.00621 0.00000 0.00234 -0.00044 0.00191 -0.00431 D55 -3.13733 0.00000 -0.00153 0.00042 -0.00111 -3.13844 D56 0.00258 -0.00001 -0.00099 -0.00008 -0.00107 0.00150 D57 0.00498 0.00001 -0.00179 0.00065 -0.00115 0.00384 D58 -3.13829 0.00000 -0.00125 0.00014 -0.00111 -3.13940 D59 0.01237 0.00003 -0.00460 0.00251 -0.00208 0.01028 D60 3.01918 0.00007 0.04043 -0.00595 0.03453 3.05370 D61 -3.13319 0.00002 -0.00326 0.00102 -0.00224 -3.13543 D62 -0.12638 0.00006 0.04177 -0.00744 0.03437 -0.09201 D63 0.00310 -0.00001 -0.00119 -0.00039 -0.00159 0.00151 D64 -3.13994 0.00000 -0.00058 -0.00010 -0.00068 -3.14062 D65 -3.13394 0.00000 -0.00273 0.00132 -0.00140 -3.13534 D66 0.00620 0.00001 -0.00211 0.00161 -0.00050 0.00570 D67 0.01763 0.00001 0.00020 -0.00007 0.00013 0.01777 D68 -3.12792 0.00001 0.00020 -0.00012 0.00007 -3.12784 D69 2.98560 0.00000 0.00042 -0.00085 -0.00043 2.98517 D70 -0.15995 0.00000 0.00041 -0.00090 -0.00049 -0.16044 D71 -0.01227 0.00000 -0.00005 0.00039 0.00034 -0.01193 D72 3.13007 0.00000 -0.00008 -0.00017 -0.00024 3.12983 D73 3.13276 0.00000 -0.00005 0.00044 0.00039 3.13315 D74 -0.00808 0.00000 -0.00007 -0.00012 -0.00019 -0.00827 D75 -3.13341 0.00000 0.00005 0.00011 0.00016 -3.13325 D76 0.00807 0.00000 -0.00001 -0.00008 -0.00009 0.00799 D77 0.00364 0.00000 0.00004 0.00005 0.00009 0.00373 D78 -3.13807 0.00000 -0.00002 -0.00014 -0.00016 -3.13822 D79 0.00160 -0.00001 -0.00012 -0.00057 -0.00069 0.00091 D80 -3.14085 -0.00001 -0.00010 0.00006 -0.00004 -3.14088 D81 0.00669 0.00000 0.00007 0.00008 0.00015 0.00684 D82 -3.13811 0.00000 0.00014 0.00026 0.00041 -3.13771 D83 -3.13398 0.00000 0.00004 -0.00060 -0.00056 -3.13454 D84 0.00440 0.00000 0.00012 -0.00042 -0.00030 0.00410 D85 -0.00107 -0.00001 0.00026 -0.00005 0.00020 -0.00086 D86 3.14012 0.00000 0.00048 -0.00034 0.00014 3.14026 D87 -3.14095 0.00000 -0.00029 0.00046 0.00017 -3.14078 D88 0.00024 0.00000 -0.00007 0.00017 0.00010 0.00034 D89 -0.00200 -0.00001 0.00088 -0.00081 0.00007 -0.00193 D90 3.14104 0.00000 0.00027 -0.00007 0.00020 3.14124 D91 3.14000 -0.00001 0.00066 -0.00052 0.00013 3.14013 D92 -0.00015 0.00000 0.00004 0.00022 0.00026 0.00011 D93 0.00098 0.00001 -0.00041 0.00100 0.00060 0.00157 D94 -3.13918 0.00001 -0.00102 0.00072 -0.00030 -3.13948 D95 3.14112 0.00001 0.00021 0.00026 0.00047 -3.14159 D96 0.00097 0.00000 -0.00040 -0.00002 -0.00043 0.00054 D97 0.00186 0.00000 -0.00001 0.00005 0.00004 0.00190 D98 -3.14120 0.00000 -0.00005 0.00003 -0.00002 -3.14122 D99 -3.13963 0.00000 0.00005 0.00024 0.00028 -3.13934 D100 0.00050 0.00000 0.00000 0.00022 0.00023 0.00073 D101 -0.00300 0.00000 0.00001 -0.00008 -0.00007 -0.00307 D102 3.13958 0.00000 -0.00008 -0.00023 -0.00031 3.13927 D103 3.14006 0.00000 0.00006 -0.00007 -0.00001 3.14005 D104 -0.00054 0.00000 -0.00003 -0.00022 -0.00025 -0.00080 D105 -0.00140 0.00000 -0.00004 0.00001 -0.00003 -0.00143 D106 -3.13973 0.00000 -0.00012 -0.00017 -0.00029 -3.14002 D107 3.13919 0.00000 0.00005 0.00017 0.00021 3.13940 D108 0.00086 0.00000 -0.00003 -0.00002 -0.00005 0.00081 D109 0.00933 -0.00001 -0.00039 -0.00071 -0.00110 0.00823 D110 -3.13055 -0.00001 -0.00061 -0.00070 -0.00131 -3.13186 D111 3.13602 -0.00001 -0.00017 -0.00152 -0.00169 3.13433 D112 -0.00385 -0.00001 -0.00038 -0.00151 -0.00189 -0.00575 D113 3.13963 -0.00001 -0.00013 0.00037 0.00024 3.13987 D114 -0.00365 -0.00001 -0.00005 0.00035 0.00030 -0.00335 D115 -0.00366 0.00000 0.00008 0.00036 0.00044 -0.00322 D116 3.13624 0.00000 0.00016 0.00034 0.00050 3.13674 D117 -3.13948 0.00001 0.00024 0.00009 0.00032 -3.13916 D118 0.00144 0.00000 0.00027 -0.00009 0.00018 0.00161 D119 0.00380 0.00000 0.00002 0.00009 0.00012 0.00392 D120 -3.13848 0.00000 0.00005 -0.00008 -0.00002 -3.13850 D121 0.00130 0.00000 -0.00015 -0.00055 -0.00070 0.00060 D122 -3.14061 0.00000 -0.00011 -0.00030 -0.00041 -3.14102 D123 -3.13866 0.00000 -0.00023 -0.00053 -0.00076 -3.13942 D124 0.00261 0.00000 -0.00019 -0.00028 -0.00046 0.00215 D125 -0.00312 -0.00001 -0.00001 0.00072 0.00071 -0.00241 D126 3.13680 -0.00001 0.00007 0.00070 0.00077 3.13757 D127 0.00105 0.00000 0.00011 0.00029 0.00041 0.00146 D128 -3.14139 0.00000 0.00002 0.00022 0.00024 -3.14115 D129 -3.14021 0.00000 0.00007 0.00003 0.00010 -3.14011 D130 0.00053 0.00000 -0.00003 -0.00003 -0.00006 0.00047 D131 -0.00098 0.00000 -0.00001 0.00016 0.00016 -0.00083 D132 3.14007 0.00000 -0.00003 0.00023 0.00020 3.14027 D133 3.14146 0.00000 0.00009 0.00023 0.00032 -3.14140 D134 -0.00066 0.00000 0.00006 0.00030 0.00036 -0.00030 D135 -0.00149 0.00000 -0.00006 -0.00035 -0.00042 -0.00190 D136 3.14080 0.00000 -0.00009 -0.00018 -0.00027 3.14053 D137 3.14064 0.00000 -0.00004 -0.00042 -0.00046 3.14018 D138 -0.00026 0.00000 -0.00007 -0.00024 -0.00031 -0.00057 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.377802 0.001800 NO RMS Displacement 0.048589 0.001200 NO Predicted change in Energy=-3.423868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409462 0.584277 0.008013 2 6 0 -1.353281 -0.815205 -0.037077 3 6 0 -0.107902 -1.451321 -0.124499 4 6 0 1.077645 -0.706207 -0.122785 5 6 0 1.009352 0.693279 -0.089520 6 6 0 -0.233298 1.342054 -0.032526 7 6 0 -2.609679 -1.573732 -0.008174 8 7 0 2.292894 -1.413252 -0.199361 9 6 0 -0.332057 2.806393 -0.018285 10 7 0 -3.807999 -1.042715 -0.132426 11 6 0 -4.692150 -2.102229 -0.045694 12 6 0 -3.988333 -3.318290 0.140067 13 7 0 -2.656861 -2.948863 0.151266 14 7 0 0.706738 3.629769 -0.422589 15 6 0 0.267944 4.934840 -0.294872 16 6 0 -1.047673 4.817789 0.219043 17 7 0 -1.387166 3.486140 0.377358 18 6 0 -6.092072 -2.112392 -0.115353 19 6 0 -6.742345 -3.334706 0.007341 20 6 0 -6.024884 -4.534240 0.195406 21 6 0 -4.634411 -4.549456 0.264424 22 6 0 0.864319 6.168222 -0.561790 23 6 0 0.101434 7.301704 -0.293369 24 6 0 -1.206632 7.205420 0.224257 25 6 0 -1.794430 5.973278 0.486389 26 6 0 3.347248 -1.002501 0.427832 27 6 0 4.624060 -1.675814 0.320381 28 6 0 4.782203 -2.830027 -0.498759 29 6 0 6.038212 -3.451608 -0.576506 30 6 0 7.113766 -2.944269 0.139868 31 6 0 6.972814 -1.808574 0.953629 32 6 0 5.736736 -1.189203 1.036877 33 8 0 3.764103 -3.346085 -1.200544 34 1 0 -2.369561 1.082497 0.058075 35 1 0 -0.020622 -2.530689 -0.195945 36 1 0 1.931603 1.265345 -0.112904 37 1 0 -1.873951 -3.555125 0.334827 38 1 0 1.554582 3.331415 -0.877825 39 1 0 -6.637781 -1.185872 -0.259437 40 1 0 -7.826376 -3.371867 -0.041597 41 1 0 -6.569654 -5.469014 0.287210 42 1 0 -4.086155 -5.475664 0.407381 43 1 0 1.872036 6.246700 -0.958439 44 1 0 0.524674 8.282880 -0.486025 45 1 0 -1.763679 8.116579 0.420274 46 1 0 -2.800899 5.892664 0.883276 47 1 0 3.309135 -0.124517 1.085825 48 1 0 6.137712 -4.329048 -1.206362 49 1 0 8.078885 -3.437593 0.067760 50 1 0 7.820682 -1.422667 1.509352 51 1 0 5.606442 -0.309087 1.662251 52 1 0 2.964128 -2.780698 -1.018997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941389 0.0815099 0.0443553 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4803753624 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263749 A.U. after 12 cycles Convg = 0.4846D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152940 0.000052382 -0.000362270 2 6 -0.000012654 -0.000005102 0.000298441 3 6 -0.000294323 0.000045918 -0.000086183 4 6 0.000013186 0.000024378 -0.000135568 5 6 0.000203774 -0.000010673 0.000180050 6 6 -0.000206760 -0.000004360 0.000245397 7 6 0.000238320 -0.000070058 0.000228789 8 7 0.000043356 -0.000038860 0.000026473 9 6 -0.000043012 0.000082515 -0.000139090 10 7 -0.000258160 -0.000002107 0.000016361 11 6 0.000134202 0.000007322 -0.000205894 12 6 0.000073874 -0.000151637 0.000084597 13 7 0.000026023 0.000171005 -0.000310175 14 7 0.000055234 -0.000064651 0.000007041 15 6 -0.000042395 -0.000017161 -0.000006489 16 6 0.000089071 0.000021513 -0.000153851 17 7 -0.000009503 -0.000078650 0.000099091 18 6 -0.000027442 0.000045389 0.000038635 19 6 -0.000012123 0.000020152 -0.000029482 20 6 0.000026791 -0.000044344 0.000011066 21 6 -0.000034249 0.000051212 -0.000005902 22 6 -0.000007744 0.000002281 0.000011231 23 6 -0.000040066 0.000003100 0.000005361 24 6 -0.000007091 0.000006710 -0.000066405 25 6 -0.000002732 0.000010444 0.000057955 26 6 -0.000026442 0.000001690 0.000045508 27 6 0.000026202 0.000007226 0.000008297 28 6 -0.000056636 -0.000012977 -0.000018348 29 6 -0.000021452 -0.000029171 0.000010469 30 6 0.000010813 0.000026270 -0.000010121 31 6 0.000014713 -0.000010759 0.000012381 32 6 -0.000020713 -0.000003674 0.000004849 33 8 -0.000042518 0.000007234 -0.000043848 34 1 -0.000012455 -0.000012685 0.000047992 35 1 0.000068003 -0.000073659 0.000013931 36 1 -0.000039001 0.000008809 0.000041402 37 1 -0.000050874 0.000000245 0.000116307 38 1 -0.000049404 0.000039469 -0.000040702 39 1 0.000001034 -0.000009810 0.000005084 40 1 0.000008643 -0.000002050 0.000000409 41 1 0.000006031 0.000004756 -0.000003051 42 1 -0.000012962 -0.000002264 -0.000000597 43 1 -0.000006658 -0.000004000 -0.000011312 44 1 0.000014492 -0.000000369 0.000006715 45 1 0.000008862 -0.000011292 0.000007123 46 1 0.000004226 -0.000006521 0.000006957 47 1 -0.000012808 -0.000037390 -0.000029871 48 1 -0.000000447 0.000000783 -0.000008661 49 1 -0.000005287 -0.000002198 -0.000003978 50 1 -0.000004379 0.000004604 0.000009805 51 1 0.000000491 -0.000005705 0.000003380 52 1 0.000140010 0.000066722 0.000020700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362270 RMS 0.000085290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217478 RMS 0.000050734 Search for a local minimum. Step number 59 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 59 DE= -2.06D-05 DEPred=-3.42D-05 R= 6.03D-01 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 1.1979D-01 5.3213D-01 Trust test= 6.03D-01 RLast= 1.77D-01 DXMaxT set to 1.20D-01 ITU= 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00006 0.00175 0.00301 0.00346 0.00734 Eigenvalues --- 0.00987 0.01233 0.01549 0.01728 0.01769 Eigenvalues --- 0.01774 0.01844 0.01889 0.01917 0.01921 Eigenvalues --- 0.01930 0.01952 0.01978 0.01991 0.02012 Eigenvalues --- 0.02021 0.02024 0.02029 0.02044 0.02049 Eigenvalues --- 0.02057 0.02067 0.02074 0.02082 0.02090 Eigenvalues --- 0.02103 0.02109 0.02113 0.02118 0.02127 Eigenvalues --- 0.02133 0.02154 0.02160 0.02169 0.02215 Eigenvalues --- 0.02222 0.02232 0.02316 0.02385 0.02708 Eigenvalues --- 0.03406 0.03550 0.04039 0.07235 0.12332 Eigenvalues --- 0.13018 0.13891 0.15104 0.15501 0.15749 Eigenvalues --- 0.15898 0.15946 0.15991 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16010 Eigenvalues --- 0.16020 0.16035 0.19521 0.20546 0.21650 Eigenvalues --- 0.21890 0.21997 0.22155 0.22453 0.22498 Eigenvalues --- 0.22654 0.22752 0.23199 0.23428 0.23631 Eigenvalues --- 0.23964 0.24168 0.24257 0.24350 0.24663 Eigenvalues --- 0.24939 0.25019 0.25598 0.26155 0.26567 Eigenvalues --- 0.28329 0.28896 0.30689 0.33346 0.33368 Eigenvalues --- 0.33391 0.33401 0.33412 0.33426 0.33445 Eigenvalues --- 0.33459 0.33536 0.33553 0.33596 0.33629 Eigenvalues --- 0.33652 0.33784 0.34070 0.34215 0.35244 Eigenvalues --- 0.35882 0.36270 0.38094 0.38331 0.39099 Eigenvalues --- 0.40272 0.40615 0.40748 0.40838 0.41149 Eigenvalues --- 0.41369 0.41569 0.41832 0.41951 0.42207 Eigenvalues --- 0.42995 0.43275 0.43520 0.44261 0.44642 Eigenvalues --- 0.44814 0.45238 0.45510 0.45893 0.46182 Eigenvalues --- 0.46634 0.47304 0.47442 0.47456 0.48243 Eigenvalues --- 0.48682 0.48740 0.49419 0.50254 0.52444 Eigenvalues --- 0.56181 0.57770 0.58611 0.70531 0.77811 Eigenvalue 1 is 5.85D-05 Eigenvector: D62 D40 D60 D38 D31 1 -0.40368 0.38435 -0.37188 0.32024 -0.30124 D33 D32 D14 D16 D13 1 -0.21365 -0.18994 0.18369 0.15346 0.11166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-3.33936640D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.07484 0.25671 0.46717 -0.07153 0.27281 Iteration 1 RMS(Cart)= 0.01206609 RMS(Int)= 0.00007785 Iteration 2 RMS(Cart)= 0.00011070 RMS(Int)= 0.00002092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64814 0.00015 0.00070 0.00001 0.00071 2.64885 R2 2.64510 -0.00019 -0.00061 -0.00005 -0.00067 2.64443 R3 2.04625 -0.00001 -0.00008 0.00001 -0.00007 2.04618 R4 2.64781 -0.00015 -0.00059 -0.00001 -0.00060 2.64721 R5 2.77393 -0.00013 -0.00032 -0.00009 -0.00041 2.77352 R6 2.64610 0.00010 0.00038 0.00004 0.00042 2.64652 R7 2.05082 0.00002 0.00010 0.00000 0.00010 2.05092 R8 2.64854 -0.00009 -0.00039 -0.00003 -0.00043 2.64811 R9 2.66083 0.00005 0.00025 0.00004 0.00028 2.66111 R10 2.65124 0.00017 0.00045 0.00006 0.00051 2.65175 R11 2.05133 -0.00005 -0.00013 -0.00002 -0.00014 2.05119 R12 2.77362 0.00022 0.00068 0.00003 0.00071 2.77432 R13 2.48798 0.00017 0.00059 0.00001 0.00061 2.48859 R14 2.61755 -0.00014 -0.00061 -0.00003 -0.00067 2.61688 R15 2.44481 0.00001 0.00002 0.00001 0.00003 2.44483 R16 2.61882 0.00007 0.00010 -0.00001 0.00010 2.61892 R17 2.48687 -0.00004 -0.00011 0.00001 -0.00010 2.48677 R18 2.61289 -0.00019 -0.00075 0.00003 -0.00068 2.61221 R19 2.67826 0.00005 0.00012 0.00002 0.00015 2.67841 R20 2.64881 0.00002 0.00015 0.00001 0.00016 2.64897 R21 2.61126 -0.00002 -0.00009 0.00001 -0.00012 2.61114 R22 2.63795 0.00001 0.00006 0.00000 0.00005 2.63800 R23 1.90309 0.00003 0.00001 0.00005 0.00006 1.90315 R24 2.61306 0.00007 0.00012 -0.00001 0.00011 2.61317 R25 1.90393 -0.00007 -0.00016 -0.00001 -0.00017 1.90376 R26 2.67826 -0.00006 -0.00017 -0.00001 -0.00018 2.67808 R27 2.63760 0.00000 0.00001 0.00000 0.00001 2.63761 R28 2.61412 0.00007 0.00016 0.00003 0.00019 2.61431 R29 2.64850 -0.00002 -0.00009 -0.00001 -0.00010 2.64840 R30 2.62662 -0.00003 -0.00012 0.00000 -0.00012 2.62651 R31 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R32 2.66512 0.00000 0.00007 -0.00001 0.00006 2.66518 R33 2.05181 -0.00001 -0.00002 0.00000 -0.00003 2.05179 R34 2.63101 -0.00003 -0.00011 0.00000 -0.00010 2.63090 R35 2.05190 -0.00001 -0.00001 0.00000 -0.00002 2.05189 R36 2.05180 -0.00001 -0.00001 0.00000 -0.00001 2.05179 R37 2.63129 0.00002 0.00005 0.00000 0.00005 2.63134 R38 2.05188 0.00000 -0.00001 0.00000 -0.00001 2.05187 R39 2.66461 -0.00001 -0.00003 0.00000 -0.00003 2.66458 R40 2.05186 0.00000 0.00001 0.00000 0.00001 2.05187 R41 2.62692 0.00002 0.00007 0.00001 0.00007 2.62699 R42 2.05184 -0.00001 -0.00004 0.00000 -0.00005 2.05180 R43 2.05016 -0.00001 -0.00002 0.00000 -0.00002 2.05014 R44 2.73531 0.00002 0.00000 0.00002 0.00002 2.73533 R45 2.07463 0.00000 -0.00001 0.00000 -0.00001 2.07461 R46 2.69126 -0.00007 -0.00002 -0.00003 -0.00005 2.69121 R47 2.66458 -0.00002 -0.00006 0.00000 -0.00006 2.66452 R48 2.65233 -0.00002 -0.00004 0.00000 -0.00004 2.65230 R49 2.53205 -0.00012 -0.00011 -0.00002 -0.00013 2.53193 R50 2.62352 0.00002 0.00004 0.00000 0.00005 2.62357 R51 2.04974 -0.00001 -0.00002 -0.00001 -0.00003 2.04971 R52 2.65362 -0.00001 -0.00003 0.00000 -0.00004 2.65358 R53 2.05279 -0.00001 -0.00002 0.00000 -0.00002 2.05277 R54 2.61742 0.00002 0.00004 0.00001 0.00004 2.61746 R55 2.04984 0.00000 -0.00001 0.00000 -0.00001 2.04983 R56 2.05509 -0.00001 -0.00002 0.00000 -0.00002 2.05507 R57 1.88270 -0.00011 -0.00013 -0.00003 -0.00016 1.88254 A1 2.10138 0.00004 0.00027 -0.00005 0.00023 2.10161 A2 2.09040 -0.00007 -0.00070 0.00002 -0.00068 2.08972 A3 2.09127 0.00003 0.00041 0.00002 0.00044 2.09170 A4 2.08407 -0.00002 -0.00038 0.00008 -0.00031 2.08377 A5 2.07272 -0.00009 -0.00078 0.00013 -0.00064 2.07208 A6 2.12632 0.00011 0.00116 -0.00021 0.00095 2.12726 A7 2.10700 0.00000 0.00011 -0.00005 0.00007 2.10707 A8 2.12601 0.00007 0.00117 -0.00018 0.00101 2.12702 A9 2.05018 -0.00007 -0.00132 0.00022 -0.00108 2.04910 A10 2.08302 0.00002 0.00026 -0.00001 0.00024 2.08326 A11 2.05269 0.00003 -0.00022 0.00007 -0.00015 2.05254 A12 2.14689 -0.00005 -0.00001 -0.00006 -0.00007 2.14682 A13 2.10119 -0.00004 -0.00033 0.00002 -0.00031 2.10088 A14 2.07637 0.00000 0.00012 -0.00003 0.00009 2.07647 A15 2.10561 0.00003 0.00021 0.00001 0.00022 2.10583 A16 2.08873 -0.00001 0.00006 0.00001 0.00007 2.08880 A17 2.07522 -0.00021 -0.00096 -0.00003 -0.00099 2.07423 A18 2.11923 0.00022 0.00090 0.00003 0.00092 2.12015 A19 2.17579 -0.00013 -0.00101 0.00013 -0.00086 2.17493 A20 2.14650 0.00012 0.00127 -0.00019 0.00111 2.14762 A21 1.96089 0.00000 -0.00026 0.00005 -0.00025 1.96063 A22 2.11482 -0.00011 -0.00033 -0.00008 -0.00042 2.11440 A23 2.14064 0.00018 0.00070 0.00003 0.00073 2.14137 A24 2.17998 -0.00013 -0.00057 -0.00004 -0.00061 2.17937 A25 1.96255 -0.00005 -0.00012 0.00002 -0.00011 1.96244 A26 1.84110 -0.00001 0.00014 -0.00006 0.00009 1.84120 A27 1.92640 0.00001 0.00000 0.00003 0.00004 1.92644 A28 2.26670 0.00001 0.00015 0.00000 0.00015 2.26685 A29 2.09009 -0.00002 -0.00014 -0.00003 -0.00019 2.08990 A30 1.82366 0.00001 -0.00009 -0.00002 -0.00015 1.82351 A31 2.13955 -0.00002 0.00003 0.00000 0.00004 2.13960 A32 2.31997 0.00001 0.00006 0.00002 0.00011 2.32008 A33 1.87266 -0.00001 0.00023 -0.00001 0.00030 1.87297 A34 2.20452 0.00012 0.00182 -0.00010 0.00194 2.20646 A35 2.20138 -0.00011 -0.00114 0.00009 -0.00082 2.20056 A36 1.87124 0.00000 0.00003 -0.00001 0.00002 1.87126 A37 2.19774 0.00002 0.00043 -0.00003 0.00040 2.19814 A38 2.19970 -0.00002 -0.00002 -0.00002 -0.00004 2.19965 A39 1.82359 0.00001 0.00004 0.00002 0.00005 1.82364 A40 2.31959 0.00003 0.00023 0.00001 0.00023 2.31983 A41 2.13999 -0.00004 -0.00026 -0.00002 -0.00029 2.13971 A42 1.92710 -0.00002 -0.00008 -0.00001 -0.00008 1.92702 A43 2.08941 0.00005 0.00030 0.00003 0.00033 2.08974 A44 2.26667 -0.00003 -0.00023 -0.00002 -0.00024 2.26643 A45 1.84010 0.00005 0.00014 -0.00002 0.00012 1.84022 A46 2.05922 0.00002 0.00009 0.00003 0.00013 2.05935 A47 2.09761 -0.00001 -0.00002 -0.00002 -0.00004 2.09756 A48 2.12635 -0.00001 -0.00007 -0.00001 -0.00008 2.12627 A49 2.11968 0.00000 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2.09766 -0.00001 -0.00010 -0.00001 -0.00011 2.09755 A69 2.12601 0.00001 0.00012 0.00001 0.00013 2.12614 A70 2.13555 0.00005 0.00018 0.00001 0.00019 2.13575 A71 2.11318 -0.00005 -0.00025 -0.00002 -0.00027 2.11291 A72 2.03435 0.00000 0.00008 0.00001 0.00009 2.03443 A73 2.11490 -0.00006 -0.00014 -0.00003 -0.00017 2.11473 A74 2.09189 0.00006 0.00013 0.00003 0.00016 2.09205 A75 2.07640 0.00000 0.00001 0.00000 0.00001 2.07641 A76 2.08306 0.00004 0.00006 0.00001 0.00008 2.08314 A77 2.12824 -0.00011 -0.00016 -0.00004 -0.00021 2.12804 A78 2.07188 0.00007 0.00010 0.00003 0.00013 2.07201 A79 2.09770 -0.00003 -0.00007 -0.00001 -0.00008 2.09762 A80 2.06293 0.00001 0.00004 0.00001 0.00005 2.06298 A81 2.12256 0.00001 0.00003 0.00000 0.00003 2.12259 A82 2.11392 0.00000 0.00001 0.00000 0.00001 2.11393 A83 2.08070 0.00000 0.00000 0.00001 0.00000 2.08071 A84 2.08856 0.00000 -0.00001 -0.00001 -0.00001 2.08854 A85 2.07838 0.00000 0.00003 0.00000 0.00003 2.07841 A86 2.10152 0.00000 -0.00003 -0.00001 -0.00003 2.10149 A87 2.10328 0.00000 0.00000 0.00001 0.00000 2.10329 A88 2.11690 -0.00001 -0.00004 0.00000 -0.00005 2.11685 A89 2.06798 0.00000 0.00005 0.00000 0.00005 2.06804 A90 2.09830 0.00001 0.00000 0.00000 -0.00001 2.09830 A91 1.87141 -0.00020 -0.00052 -0.00006 -0.00058 1.87082 D1 -0.00103 0.00000 0.00085 0.00015 0.00100 -0.00003 D2 -3.12923 0.00001 0.00064 0.00033 0.00097 -3.12827 D3 3.12294 -0.00001 0.00015 -0.00008 0.00008 3.12301 D4 -0.00527 -0.00001 -0.00005 0.00010 0.00004 -0.00523 D5 -0.02408 -0.00002 -0.00058 -0.00013 -0.00071 -0.02479 D6 3.11433 -0.00002 -0.00128 -0.00022 -0.00150 3.11283 D7 3.13515 0.00000 0.00012 0.00010 0.00023 3.13538 D8 -0.00962 0.00000 -0.00058 0.00001 -0.00057 -0.01019 D9 0.03682 0.00001 -0.00051 -0.00005 -0.00056 0.03626 D10 -3.10451 0.00003 -0.00234 0.00014 -0.00220 -3.10670 D11 -3.11859 0.00000 -0.00031 -0.00023 -0.00054 -3.11913 D12 0.02327 0.00002 -0.00214 -0.00004 -0.00217 0.02110 D13 0.17627 0.00001 -0.01758 0.00080 -0.01679 0.15949 D14 -2.96926 0.00004 -0.01601 0.00031 -0.01570 -2.98496 D15 -2.95159 0.00002 -0.01779 0.00098 -0.01681 -2.96840 D16 0.18606 0.00005 -0.01621 0.00049 -0.01572 0.17034 D17 -0.04683 -0.00001 -0.00011 -0.00008 -0.00018 -0.04701 D18 3.13028 -0.00001 -0.00075 0.00003 -0.00072 3.12955 D19 3.09451 -0.00003 0.00163 -0.00025 0.00138 3.09589 D20 -0.01157 -0.00003 0.00099 -0.00015 0.00084 -0.01073 D21 0.02125 0.00000 0.00037 0.00010 0.00048 0.02172 D22 -3.11576 0.00000 0.00043 0.00002 0.00045 -3.11530 D23 3.12531 0.00000 0.00105 -0.00001 0.00104 3.12636 D24 -0.01169 0.00000 0.00111 -0.00009 0.00102 -0.01066 D25 -2.52750 -0.00002 -0.00046 -0.00002 -0.00048 -2.52797 D26 0.65101 -0.00002 -0.00114 0.00009 -0.00105 0.64996 D27 0.01389 0.00001 -0.00004 0.00000 -0.00004 0.01385 D28 -3.12444 0.00002 0.00069 0.00010 0.00078 -3.12366 D29 -3.13237 0.00001 -0.00010 0.00008 -0.00002 -3.13239 D30 0.01249 0.00001 0.00062 0.00018 0.00080 0.01329 D31 -2.81956 0.00002 -0.00219 0.00115 -0.00103 -2.82059 D32 0.32964 -0.00002 -0.00407 0.00109 -0.00298 0.32665 D33 0.31879 0.00002 -0.00290 0.00106 -0.00184 0.31695 D34 -2.81520 -0.00002 -0.00479 0.00100 -0.00379 -2.81899 D35 -3.13953 0.00000 -0.00021 -0.00015 -0.00034 -3.13988 D36 0.00563 -0.00003 -0.00163 0.00030 -0.00133 0.00430 D37 3.13463 0.00002 0.00161 0.00018 0.00178 3.13642 D38 0.09144 -0.00001 -0.01505 0.00037 -0.01465 0.07679 D39 -0.01046 0.00005 0.00301 -0.00025 0.00275 -0.00771 D40 -3.05366 0.00002 -0.01365 -0.00007 -0.01368 -3.06734 D41 -3.09318 -0.00002 -0.00057 0.00016 -0.00040 -3.09358 D42 0.06458 -0.00005 -0.00099 0.00002 -0.00097 0.06361 D43 3.12945 -0.00003 -0.00107 -0.00029 -0.00135 3.12810 D44 0.16180 -0.00002 -0.00365 0.00008 -0.00358 0.15822 D45 -0.01889 0.00001 0.00060 -0.00023 0.00037 -0.01851 D46 -2.98654 0.00001 -0.00198 0.00013 -0.00185 -2.98839 D47 -3.13754 0.00002 0.00101 0.00019 0.00120 -3.13634 D48 0.01097 -0.00002 -0.00071 0.00014 -0.00058 0.01040 D49 0.00122 0.00000 -0.00033 -0.00023 -0.00056 0.00066 D50 -3.13974 0.00000 -0.00054 -0.00014 -0.00069 -3.14042 D51 -0.00733 0.00003 0.00208 0.00008 0.00217 -0.00516 D52 3.13785 0.00001 0.00053 -0.00002 0.00052 3.13836 D53 3.13370 0.00003 0.00227 0.00000 0.00228 3.13598 D54 -0.00431 0.00000 0.00072 -0.00010 0.00063 -0.00368 D55 -3.13844 -0.00002 -0.00067 -0.00002 -0.00070 -3.13914 D56 0.00150 0.00000 -0.00008 -0.00002 -0.00011 0.00140 D57 0.00384 -0.00001 -0.00090 0.00007 -0.00083 0.00301 D58 -3.13940 0.00000 -0.00031 0.00007 -0.00024 -3.13965 D59 0.01028 -0.00005 -0.00294 0.00009 -0.00285 0.00744 D60 3.05370 0.00000 0.01380 -0.00011 0.01372 3.06742 D61 -3.13543 -0.00002 -0.00116 0.00021 -0.00095 -3.13638 D62 -0.09201 0.00003 0.01558 0.00001 0.01562 -0.07639 D63 0.00151 0.00001 0.00022 0.00006 0.00028 0.00180 D64 -3.14062 0.00001 0.00000 0.00004 0.00004 -3.14059 D65 -3.13534 -0.00002 -0.00183 -0.00007 -0.00190 -3.13725 D66 0.00570 -0.00003 -0.00205 -0.00010 -0.00215 0.00356 D67 0.01777 0.00001 -0.00021 0.00022 0.00000 0.01777 D68 -3.12784 0.00000 -0.00003 0.00021 0.00018 -3.12767 D69 2.98517 0.00001 0.00243 -0.00015 0.00228 2.98746 D70 -0.16044 0.00000 0.00261 -0.00016 0.00246 -0.15798 D71 -0.01193 -0.00002 -0.00021 -0.00014 -0.00035 -0.01228 D72 3.12983 0.00000 0.00032 -0.00007 0.00025 3.13008 D73 3.13315 -0.00001 -0.00037 -0.00014 -0.00050 3.13265 D74 -0.00827 0.00000 0.00016 -0.00006 0.00010 -0.00817 D75 -3.13325 0.00000 -0.00028 0.00002 -0.00026 -3.13351 D76 0.00799 0.00000 -0.00008 0.00005 -0.00003 0.00796 D77 0.00373 0.00000 -0.00007 0.00001 -0.00006 0.00367 D78 -3.13822 0.00000 0.00013 0.00004 0.00017 -3.13805 D79 0.00091 0.00002 0.00056 0.00001 0.00057 0.00147 D80 -3.14088 0.00000 -0.00004 -0.00007 -0.00011 -3.14099 D81 0.00684 0.00000 -0.00014 0.00007 -0.00007 0.00676 D82 -3.13771 -0.00001 -0.00026 0.00000 -0.00026 -3.13797 D83 -3.13454 0.00002 0.00050 0.00015 0.00066 -3.13389 D84 0.00410 0.00001 0.00038 0.00009 0.00047 0.00457 D85 -0.00086 0.00000 0.00018 -0.00002 0.00016 -0.00070 D86 3.14026 0.00001 0.00044 -0.00001 0.00044 3.14069 D87 -3.14078 -0.00001 -0.00042 -0.00002 -0.00044 -3.14122 D88 0.00034 -0.00001 -0.00016 -0.00001 -0.00016 0.00018 D89 -0.00193 0.00001 0.00079 -0.00001 0.00077 -0.00116 D90 3.14124 0.00000 0.00008 -0.00001 0.00007 3.14130 D91 3.14013 0.00001 0.00053 -0.00003 0.00050 3.14063 D92 0.00011 -0.00001 -0.00018 -0.00003 -0.00021 -0.00010 D93 0.00157 -0.00002 -0.00096 -0.00001 -0.00097 0.00061 D94 -3.13948 -0.00002 -0.00074 0.00002 -0.00073 -3.14020 D95 -3.14159 0.00000 -0.00025 -0.00001 -0.00026 3.14133 D96 0.00054 0.00000 -0.00003 0.00002 -0.00002 0.00052 D97 0.00190 0.00000 -0.00004 0.00005 0.00001 0.00190 D98 -3.14122 0.00000 -0.00004 -0.00001 -0.00006 -3.14128 D99 -3.13934 0.00000 -0.00024 0.00002 -0.00023 -3.13957 D100 0.00073 0.00000 -0.00024 -0.00005 -0.00029 0.00044 D101 -0.00307 0.00000 0.00006 -0.00005 0.00001 -0.00306 D102 3.13927 0.00000 0.00021 -0.00001 0.00020 3.13947 D103 3.14005 0.00000 0.00006 0.00002 0.00008 3.14012 D104 -0.00080 0.00001 0.00022 0.00005 0.00027 -0.00053 D105 -0.00143 0.00000 0.00004 -0.00001 0.00002 -0.00141 D106 -3.14002 0.00001 0.00016 0.00005 0.00021 -3.13981 D107 3.13940 0.00000 -0.00012 -0.00005 -0.00017 3.13924 D108 0.00081 0.00000 0.00001 0.00002 0.00002 0.00084 D109 0.00823 -0.00001 0.00104 -0.00013 0.00091 0.00913 D110 -3.13186 -0.00001 0.00099 -0.00011 0.00088 -3.13098 D111 3.13433 0.00002 0.00144 0.00001 0.00145 3.13579 D112 -0.00575 0.00001 0.00139 0.00003 0.00142 -0.00432 D113 3.13987 -0.00001 -0.00046 -0.00002 -0.00048 3.13939 D114 -0.00335 -0.00002 -0.00044 0.00001 -0.00043 -0.00378 D115 -0.00322 -0.00001 -0.00041 -0.00004 -0.00045 -0.00367 D116 3.13674 -0.00001 -0.00040 -0.00001 -0.00040 3.13634 D117 -3.13916 0.00000 0.00003 0.00001 0.00004 -3.13911 D118 0.00161 0.00000 0.00015 -0.00002 0.00014 0.00175 D119 0.00392 0.00000 -0.00002 0.00003 0.00001 0.00393 D120 -3.13850 0.00000 0.00010 0.00000 0.00011 -3.13839 D121 0.00060 0.00001 0.00055 0.00002 0.00057 0.00117 D122 -3.14102 0.00000 0.00031 0.00003 0.00035 -3.14067 D123 -3.13942 0.00002 0.00054 -0.00001 0.00052 -3.13889 D124 0.00215 0.00001 0.00030 -0.00001 0.00030 0.00245 D125 -0.00241 -0.00002 -0.00086 -0.00007 -0.00093 -0.00334 D126 3.13757 -0.00003 -0.00085 -0.00003 -0.00088 3.13669 D127 0.00146 -0.00001 -0.00027 0.00001 -0.00026 0.00120 D128 -3.14115 -0.00001 -0.00020 0.00000 -0.00020 -3.14135 D129 -3.14011 0.00000 -0.00002 0.00000 -0.00002 -3.14013 D130 0.00047 0.00000 0.00004 -0.00001 0.00003 0.00051 D131 -0.00083 0.00000 -0.00016 -0.00002 -0.00018 -0.00101 D132 3.14027 0.00000 -0.00023 -0.00004 -0.00028 3.14000 D133 -3.14140 0.00000 -0.00023 -0.00001 -0.00024 3.14154 D134 -0.00030 0.00000 -0.00030 -0.00003 -0.00033 -0.00063 D135 -0.00190 0.00001 0.00030 0.00000 0.00030 -0.00160 D136 3.14053 0.00000 0.00018 0.00003 0.00021 3.14073 D137 3.14018 0.00001 0.00037 0.00002 0.00040 3.14058 D138 -0.00057 0.00000 0.00025 0.00005 0.00030 -0.00027 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.089281 0.001800 NO RMS Displacement 0.012073 0.001200 NO Predicted change in Energy=-1.198250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410545 0.573275 0.011227 2 6 0 -1.345055 -0.826152 -0.034739 3 6 0 -0.095600 -1.453390 -0.123013 4 6 0 1.084951 -0.699972 -0.121975 5 6 0 1.007345 0.698804 -0.088736 6 6 0 -0.239997 1.338992 -0.030500 7 6 0 -2.596672 -1.592126 -0.005713 8 7 0 2.305066 -1.398891 -0.198530 9 6 0 -0.350407 2.802882 -0.017154 10 7 0 -3.798885 -1.065062 -0.111197 11 6 0 -4.677004 -2.129761 -0.032842 12 6 0 -3.965818 -3.345269 0.127315 13 7 0 -2.636243 -2.969211 0.134750 14 7 0 0.681476 3.635079 -0.421269 15 6 0 0.230782 4.936372 -0.295856 16 6 0 -1.084301 4.808259 0.216528 17 7 0 -1.412152 3.473704 0.375784 18 6 0 -6.077543 -2.145761 -0.089456 19 6 0 -6.720835 -3.373012 0.019264 20 6 0 -5.995959 -4.571958 0.181039 21 6 0 -4.604935 -4.581411 0.237807 22 6 0 0.816044 6.174860 -0.563754 23 6 0 0.042360 7.301659 -0.297980 24 6 0 -1.265454 7.194285 0.218062 25 6 0 -1.842131 5.957069 0.481204 26 6 0 3.356649 -0.979987 0.427953 27 6 0 4.638206 -1.644394 0.321389 28 6 0 4.804525 -2.797925 -0.497050 29 6 0 6.064888 -3.410606 -0.574620 30 6 0 7.136708 -2.895531 0.141875 31 6 0 6.987629 -1.760628 0.955257 32 6 0 5.747279 -1.149720 1.037888 33 8 0 3.789971 -3.321434 -1.198324 34 1 0 -2.374213 1.064395 0.062028 35 1 0 0.000334 -2.532163 -0.193181 36 1 0 1.925608 1.277067 -0.113078 37 1 0 -1.848756 -3.577132 0.291450 38 1 0 1.533392 3.343986 -0.873392 39 1 0 -6.629002 -1.219775 -0.213706 40 1 0 -7.805065 -3.414688 -0.020474 41 1 0 -6.535375 -5.510774 0.262543 42 1 0 -4.051117 -5.507119 0.361182 43 1 0 1.823417 6.262269 -0.959385 44 1 0 0.457037 8.286311 -0.491540 45 1 0 -1.831115 8.100582 0.411802 46 1 0 -2.848383 5.867513 0.876697 47 1 0 3.312376 -0.101056 1.084282 48 1 0 6.170651 -4.287489 -1.204208 49 1 0 8.105280 -3.382071 0.070107 50 1 0 7.832603 -1.368821 1.511249 51 1 0 5.610772 -0.270247 1.662823 52 1 0 2.986284 -2.761768 -1.015916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942059 0.0814605 0.0443497 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4865465023 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263571 A.U. after 10 cycles Convg = 0.8380D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003704 -0.000003052 0.000000901 2 6 -0.000032205 0.000015742 0.000005669 3 6 0.000011634 0.000014443 -0.000027372 4 6 -0.000000985 0.000002698 0.000029488 5 6 -0.000009340 0.000000066 -0.000015384 6 6 0.000006340 -0.000004214 0.000005914 7 6 0.000025697 -0.000042866 0.000004244 8 7 -0.000006784 0.000004894 0.000001136 9 6 -0.000004167 0.000003570 0.000004185 10 7 -0.000026627 0.000025828 0.000029188 11 6 0.000011653 -0.000004439 -0.000032225 12 6 0.000027291 -0.000010680 -0.000002570 13 7 -0.000009320 0.000014505 0.000020097 14 7 -0.000001105 -0.000002593 0.000003516 15 6 0.000002358 0.000005151 -0.000006840 16 6 -0.000005525 -0.000004220 0.000007975 17 7 0.000005810 0.000001618 -0.000004322 18 6 -0.000005664 -0.000002033 -0.000003402 19 6 0.000000242 -0.000000956 -0.000005181 20 6 0.000004622 -0.000001881 -0.000001026 21 6 0.000000883 0.000005306 0.000004922 22 6 0.000001583 -0.000000742 0.000002033 23 6 0.000001994 0.000001106 -0.000000997 24 6 0.000001184 -0.000001401 0.000002605 25 6 0.000001254 -0.000002795 -0.000002526 26 6 0.000004374 0.000001665 -0.000002622 27 6 -0.000005251 0.000002467 -0.000001748 28 6 0.000005953 -0.000001352 0.000002134 29 6 0.000000903 0.000000690 0.000000325 30 6 -0.000001393 0.000000207 -0.000000293 31 6 -0.000001127 0.000000482 0.000000873 32 6 0.000002670 -0.000001335 0.000000629 33 8 0.000001676 0.000000842 0.000006759 34 1 -0.000002198 -0.000000282 0.000004439 35 1 0.000033819 -0.000047245 -0.000014874 36 1 0.000000891 -0.000001449 -0.000002119 37 1 -0.000040378 0.000037888 -0.000013954 38 1 0.000003544 -0.000002591 0.000003074 39 1 0.000001273 0.000001676 -0.000000792 40 1 0.000000016 0.000001008 0.000000220 41 1 -0.000000520 0.000001837 -0.000000435 42 1 -0.000000780 0.000000402 -0.000000060 43 1 0.000000884 -0.000000571 0.000000650 44 1 -0.000000250 -0.000001346 -0.000000498 45 1 0.000000639 -0.000000100 -0.000000657 46 1 0.000000553 -0.000000129 -0.000000453 47 1 0.000001551 -0.000000221 0.000001196 48 1 -0.000001145 -0.000000314 0.000001071 49 1 -0.000000121 -0.000000299 0.000001362 50 1 -0.000000129 -0.000000681 0.000000060 51 1 -0.000000742 0.000000314 0.000000253 52 1 -0.000009243 -0.000004618 -0.000004566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047245 RMS 0.000011052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061289 RMS 0.000010571 Search for a local minimum. Step number 60 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 16 21 22 23 24 25 26 27 28 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 59 60 DE= 1.79D-06 DEPred=-1.20D-06 R=-1.49D+00 Trust test=-1.49D+00 RLast= 4.53D-02 DXMaxT set to 5.99D-02 ITU= -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 1 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 0 Eigenvalues --- -1.15064 0.00005 0.00042 0.00251 0.00526 Eigenvalues --- 0.00747 0.01060 0.01378 0.01519 0.01732 Eigenvalues --- 0.01746 0.01806 0.01849 0.01886 0.01909 Eigenvalues --- 0.01915 0.01925 0.01948 0.01953 0.01984 Eigenvalues --- 0.02010 0.02022 0.02023 0.02028 0.02033 Eigenvalues --- 0.02048 0.02057 0.02067 0.02076 0.02083 Eigenvalues --- 0.02089 0.02103 0.02109 0.02113 0.02117 Eigenvalues --- 0.02127 0.02139 0.02154 0.02159 0.02167 Eigenvalues --- 0.02209 0.02219 0.02240 0.02345 0.02387 Eigenvalues --- 0.02921 0.03621 0.03775 0.04372 0.07173 Eigenvalues --- 0.12819 0.13273 0.14680 0.15237 0.15682 Eigenvalues --- 0.15811 0.15919 0.15975 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16019 0.16033 0.16867 0.19865 0.20990 Eigenvalues --- 0.21666 0.21840 0.22010 0.22048 0.22429 Eigenvalues --- 0.22512 0.22656 0.22956 0.23211 0.23409 Eigenvalues --- 0.23624 0.24007 0.24209 0.24379 0.24381 Eigenvalues --- 0.24713 0.24900 0.25033 0.25234 0.26236 Eigenvalues --- 0.27970 0.29062 0.31918 0.33368 0.33377 Eigenvalues --- 0.33390 0.33403 0.33411 0.33438 0.33455 Eigenvalues --- 0.33531 0.33540 0.33568 0.33613 0.33645 Eigenvalues --- 0.33655 0.33796 0.34079 0.34171 0.35040 Eigenvalues --- 0.35723 0.36222 0.38001 0.38183 0.39017 Eigenvalues --- 0.40062 0.40452 0.40572 0.40772 0.40936 Eigenvalues --- 0.41086 0.41466 0.41637 0.42004 0.42067 Eigenvalues --- 0.42675 0.43224 0.43614 0.44150 0.44423 Eigenvalues --- 0.44746 0.45012 0.45527 0.45938 0.46014 Eigenvalues --- 0.46591 0.47200 0.47424 0.47453 0.48249 Eigenvalues --- 0.48539 0.48725 0.49547 0.50217 0.52474 Eigenvalues --- 0.56804 0.58471 0.61895 0.70473 0.77444 Eigenvalue 2 is 4.72D-05 Eigenvector: D15 D13 D16 D14 D38 1 0.52449 0.49887 0.42708 0.40146 0.16208 D62 D60 D36 D39 D31 1 -0.12435 -0.11505 0.08812 -0.08677 0.07698 Use linear search instead of GDIIS. RFO step: Lambda=-1.15064411D+00 EMin=-1.15064410D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.25D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.50D-01 in eigenvector direction(s). Step.Grad= -1.07D-05. Quartic linear search produced a step of -0.79782. Maximum step size ( 0.060) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06368423 RMS(Int)= 0.00069496 Iteration 2 RMS(Cart)= 0.00190421 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00003500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64885 0.00000 -0.00057 -0.00157 -0.00212 2.64673 R2 2.64443 0.00000 0.00053 -0.00131 -0.00076 2.64367 R3 2.04618 0.00000 0.00006 0.00140 0.00145 2.04763 R4 2.64721 0.00003 0.00048 0.01108 0.01157 2.65877 R5 2.77352 0.00001 0.00032 0.00158 0.00190 2.77543 R6 2.64652 -0.00002 -0.00033 -0.00051 -0.00086 2.64566 R7 2.05092 -0.00001 -0.00008 -0.00025 -0.00033 2.05059 R8 2.64811 0.00000 0.00034 0.01360 0.01393 2.66204 R9 2.66111 -0.00001 -0.00023 0.00722 0.00700 2.66811 R10 2.65175 -0.00001 -0.00041 -0.02349 -0.02390 2.62785 R11 2.05119 0.00000 0.00011 0.00115 0.00127 2.05246 R12 2.77432 -0.00001 -0.00056 -0.02133 -0.02189 2.75243 R13 2.48859 0.00001 -0.00049 0.00021 -0.00028 2.48831 R14 2.61688 0.00001 0.00053 0.00381 0.00433 2.62121 R15 2.44483 0.00000 -0.00002 0.00324 0.00322 2.44805 R16 2.61892 0.00000 -0.00008 -0.00498 -0.00504 2.61388 R17 2.48677 0.00000 0.00008 -0.00507 -0.00497 2.48180 R18 2.61221 -0.00004 0.00054 -0.01719 -0.01664 2.59557 R19 2.67841 0.00000 -0.00012 0.00307 0.00296 2.68137 R20 2.64897 0.00000 -0.00013 -0.00181 -0.00194 2.64703 R21 2.61114 -0.00002 0.00009 -0.02411 -0.02402 2.58712 R22 2.63800 0.00000 -0.00004 0.00407 0.00403 2.64203 R23 1.90315 -0.00003 -0.00005 -0.00514 -0.00519 1.89796 R24 2.61317 0.00000 -0.00008 -0.00837 -0.00846 2.60471 R25 1.90376 0.00000 0.00014 0.01027 0.01040 1.91417 R26 2.67808 0.00000 0.00014 0.01094 0.01105 2.68913 R27 2.63761 0.00000 -0.00001 -0.00057 -0.00058 2.63702 R28 2.61431 0.00000 -0.00015 0.00285 0.00269 2.61700 R29 2.64840 0.00000 0.00008 -0.00185 -0.00177 2.64663 R30 2.62651 0.00000 0.00009 0.00300 0.00310 2.62960 R31 2.05015 0.00000 0.00000 -0.00043 -0.00043 2.04972 R32 2.66518 0.00000 -0.00005 0.00150 0.00145 2.66663 R33 2.05179 0.00000 0.00002 -0.00030 -0.00028 2.05150 R34 2.63090 0.00000 0.00008 -0.00213 -0.00205 2.62885 R35 2.05189 0.00000 0.00001 0.00042 0.00043 2.05232 R36 2.05179 0.00000 0.00001 0.00139 0.00140 2.05319 R37 2.63134 0.00000 -0.00004 -0.00386 -0.00390 2.62744 R38 2.05187 0.00000 0.00001 0.00089 0.00090 2.05277 R39 2.66458 0.00000 0.00002 0.00187 0.00189 2.66648 R40 2.05187 0.00000 -0.00001 -0.00002 -0.00003 2.05184 R41 2.62699 0.00000 -0.00006 0.00296 0.00291 2.62990 R42 2.05180 0.00000 0.00004 0.00098 0.00102 2.05281 R43 2.05014 0.00000 0.00001 0.00030 0.00031 2.05045 R44 2.73533 0.00000 -0.00002 0.00218 0.00216 2.73749 R45 2.07461 0.00000 0.00001 -0.00176 -0.00175 2.07286 R46 2.69121 0.00001 0.00004 -0.00479 -0.00475 2.68646 R47 2.66452 0.00000 0.00005 -0.00113 -0.00108 2.66344 R48 2.65230 0.00000 0.00003 -0.00294 -0.00290 2.64939 R49 2.53193 0.00001 0.00010 -0.01431 -0.01421 2.51772 R50 2.62357 0.00000 -0.00004 -0.00496 -0.00499 2.61857 R51 2.04971 0.00000 0.00002 0.00232 0.00234 2.05206 R52 2.65358 0.00000 0.00003 0.00451 0.00453 2.65812 R53 2.05277 0.00000 0.00001 -0.00044 -0.00042 2.05235 R54 2.61746 0.00000 -0.00004 -0.00081 -0.00084 2.61662 R55 2.04983 0.00000 0.00001 0.00037 0.00038 2.05020 R56 2.05507 0.00000 0.00002 0.00137 0.00138 2.05646 R57 1.88254 0.00001 0.00013 -0.00040 -0.00027 1.88227 A1 2.10161 0.00001 -0.00018 0.00126 0.00112 2.10273 A2 2.08972 -0.00001 0.00054 -0.00239 -0.00187 2.08785 A3 2.09170 0.00000 -0.00035 0.00113 0.00077 2.09247 A4 2.08377 -0.00003 0.00024 -0.01384 -0.01358 2.07019 A5 2.07208 -0.00003 0.00051 -0.02963 -0.02913 2.04295 A6 2.12726 0.00006 -0.00076 0.04346 0.04269 2.16995 A7 2.10707 0.00002 -0.00006 0.01041 0.01033 2.11740 A8 2.12702 0.00003 -0.00080 0.02194 0.02114 2.14815 A9 2.04910 -0.00005 0.00086 -0.03234 -0.03147 2.01762 A10 2.08326 0.00000 -0.00019 -0.00615 -0.00637 2.07689 A11 2.05254 -0.00001 0.00012 -0.01451 -0.01438 2.03816 A12 2.14682 0.00001 0.00006 0.02058 0.02065 2.16747 A13 2.10088 0.00000 0.00025 -0.00571 -0.00548 2.09539 A14 2.07647 0.00000 -0.00007 0.01819 0.01812 2.09459 A15 2.10583 0.00000 -0.00017 -0.01250 -0.01267 2.09316 A16 2.08880 0.00001 -0.00005 0.01411 0.01407 2.10287 A17 2.07423 0.00001 0.00079 0.02096 0.02174 2.09597 A18 2.12015 -0.00002 -0.00074 -0.03508 -0.03583 2.08433 A19 2.17493 -0.00004 0.00068 -0.03641 -0.03571 2.13922 A20 2.14762 0.00006 -0.00089 0.03656 0.03568 2.18330 A21 1.96063 -0.00002 0.00020 -0.00013 0.00002 1.96066 A22 2.11440 0.00001 0.00033 0.03005 0.03039 2.14479 A23 2.14137 -0.00001 -0.00058 -0.03762 -0.03822 2.10314 A24 2.17937 0.00001 0.00049 0.01940 0.01986 2.19922 A25 1.96244 0.00000 0.00009 0.01817 0.01827 1.98071 A26 1.84120 0.00002 -0.00007 -0.00476 -0.00486 1.83633 A27 1.92644 -0.00001 -0.00003 0.00450 0.00447 1.93091 A28 2.26685 0.00000 -0.00012 -0.00410 -0.00422 2.26263 A29 2.08990 0.00000 0.00015 -0.00040 -0.00025 2.08965 A30 1.82351 0.00001 0.00012 0.00046 0.00058 1.82408 A31 2.13960 0.00000 -0.00003 0.00235 0.00232 2.14191 A32 2.32008 0.00000 -0.00009 -0.00281 -0.00290 2.31718 A33 1.87297 0.00000 -0.00024 0.00002 -0.00023 1.87274 A34 2.20646 0.00002 -0.00155 0.01835 0.01684 2.22330 A35 2.20056 -0.00002 0.00066 -0.01781 -0.01711 2.18345 A36 1.87126 0.00000 -0.00001 -0.00345 -0.00348 1.86778 A37 2.19814 0.00000 -0.00032 -0.00471 -0.00500 2.19313 A38 2.19965 0.00000 0.00004 0.00737 0.00737 2.20702 A39 1.82364 0.00000 -0.00004 -0.00563 -0.00571 1.81794 A40 2.31983 0.00000 -0.00019 -0.00186 -0.00202 2.31780 A41 2.13971 0.00000 0.00023 0.00748 0.00772 2.14742 A42 1.92702 0.00000 0.00007 0.00889 0.00892 1.93594 A43 2.08974 0.00000 -0.00026 -0.00736 -0.00760 2.08213 A44 2.26643 0.00000 0.00019 -0.00153 -0.00131 2.26511 A45 1.84022 0.00000 -0.00010 -0.01818 -0.01826 1.82196 A46 2.05935 0.00000 -0.00010 -0.00205 -0.00215 2.05720 A47 2.09756 0.00000 0.00004 0.00075 0.00079 2.09835 A48 2.12627 0.00000 0.00007 0.00129 0.00136 2.12763 A49 2.11966 0.00000 0.00001 0.00225 0.00226 2.12192 A50 2.08658 0.00000 -0.00001 -0.00127 -0.00128 2.08530 A51 2.07695 0.00000 -0.00001 -0.00098 -0.00098 2.07596 A52 2.12231 0.00000 -0.00001 0.00074 0.00074 2.12305 A53 2.08093 0.00000 -0.00003 0.00101 0.00098 2.08191 A54 2.07994 0.00000 0.00003 -0.00175 -0.00172 2.07822 A55 2.03555 0.00000 -0.00002 -0.00290 -0.00292 2.03262 A56 2.12992 0.00000 -0.00006 0.00418 0.00412 2.13404 A57 2.11772 0.00000 0.00008 -0.00128 -0.00119 2.11653 A58 2.03580 0.00000 -0.00004 -0.00318 -0.00324 2.03255 A59 2.12986 0.00000 -0.00011 0.00297 0.00287 2.13273 A60 2.11753 0.00000 0.00016 0.00021 0.00037 2.11790 A61 2.12184 0.00000 -0.00013 -0.00131 -0.00145 2.12039 A62 2.08015 0.00000 0.00020 0.00018 0.00039 2.08054 A63 2.08119 0.00000 -0.00007 0.00113 0.00106 2.08225 A64 2.11976 0.00000 0.00019 0.00501 0.00520 2.12496 A65 2.07710 0.00000 -0.00005 -0.00132 -0.00137 2.07573 A66 2.08632 0.00000 -0.00014 -0.00369 -0.00383 2.08249 A67 2.05949 0.00000 0.00002 -0.00064 -0.00062 2.05887 A68 2.09755 0.00000 0.00009 0.00025 0.00034 2.09789 A69 2.12614 0.00000 -0.00011 0.00039 0.00028 2.12642 A70 2.13575 -0.00001 -0.00015 0.00388 0.00366 2.13941 A71 2.11291 0.00001 0.00022 0.00162 0.00177 2.11467 A72 2.03443 0.00000 -0.00007 -0.00577 -0.00591 2.02853 A73 2.11473 0.00000 0.00013 -0.00092 -0.00079 2.11394 A74 2.09205 0.00000 -0.00013 0.00293 0.00280 2.09485 A75 2.07641 0.00000 -0.00001 -0.00200 -0.00201 2.07440 A76 2.08314 0.00000 -0.00006 0.00591 0.00585 2.08898 A77 2.12804 0.00000 0.00016 -0.00767 -0.00751 2.12053 A78 2.07201 0.00000 -0.00010 0.00176 0.00166 2.07366 A79 2.09762 0.00000 0.00006 -0.00270 -0.00263 2.09499 A80 2.06298 0.00000 -0.00004 0.00044 0.00040 2.06338 A81 2.12259 0.00000 -0.00002 0.00226 0.00223 2.12482 A82 2.11393 0.00000 -0.00001 -0.00074 -0.00075 2.11318 A83 2.08071 0.00000 0.00000 -0.00045 -0.00045 2.08026 A84 2.08854 0.00000 0.00001 0.00119 0.00120 2.08975 A85 2.07841 0.00000 -0.00002 0.00103 0.00100 2.07941 A86 2.10149 0.00000 0.00003 -0.00066 -0.00063 2.10086 A87 2.10329 0.00000 0.00000 -0.00038 -0.00038 2.10291 A88 2.11685 0.00000 0.00004 -0.00150 -0.00147 2.11539 A89 2.06804 0.00000 -0.00004 -0.00087 -0.00091 2.06712 A90 2.09830 0.00000 0.00000 0.00237 0.00238 2.10067 A91 1.87082 0.00001 0.00047 -0.03575 -0.03528 1.83554 D1 -0.00003 -0.00001 -0.00080 -0.00157 -0.00235 -0.00237 D2 -3.12827 -0.00001 -0.00077 -0.00039 -0.00118 -3.12945 D3 3.12301 0.00000 -0.00006 -0.00141 -0.00145 3.12156 D4 -0.00523 0.00000 -0.00003 -0.00023 -0.00029 -0.00551 D5 -0.02479 0.00000 0.00057 0.00317 0.00376 -0.02103 D6 3.11283 0.00001 0.00120 -0.00007 0.00110 3.11393 D7 3.13538 0.00000 -0.00018 0.00305 0.00289 3.13827 D8 -0.01019 0.00000 0.00045 -0.00020 0.00023 -0.00996 D9 0.03626 0.00001 0.00045 -0.00044 0.00000 0.03625 D10 -3.10670 0.00003 0.00175 0.00291 0.00472 -3.10198 D11 -3.11913 0.00001 0.00043 -0.00226 -0.00187 -3.12100 D12 0.02110 0.00002 0.00174 0.00109 0.00285 0.02395 D13 0.15949 0.00002 0.01339 -0.00400 0.00940 0.16888 D14 -2.98496 0.00004 0.01252 0.00600 0.01849 -2.96646 D15 -2.96840 0.00003 0.01341 -0.00231 0.01113 -2.95728 D16 0.17034 0.00004 0.01254 0.00769 0.02022 0.19056 D17 -0.04701 0.00000 0.00015 0.00077 0.00092 -0.04609 D18 3.12955 0.00000 0.00058 0.00280 0.00334 3.13289 D19 3.09589 -0.00002 -0.00110 -0.00247 -0.00351 3.09238 D20 -0.01073 -0.00002 -0.00067 -0.00044 -0.00109 -0.01182 D21 0.02172 0.00000 -0.00038 0.00071 0.00033 0.02205 D22 -3.11530 0.00000 -0.00036 0.00635 0.00604 -3.10927 D23 3.12636 -0.00001 -0.00083 -0.00221 -0.00307 3.12329 D24 -0.01066 0.00000 -0.00082 0.00343 0.00263 -0.00803 D25 -2.52797 0.00000 0.00038 0.01541 0.01578 -2.51219 D26 0.64996 0.00000 0.00083 0.01813 0.01898 0.66894 D27 0.01385 0.00000 0.00003 -0.00284 -0.00282 0.01103 D28 -3.12366 0.00000 -0.00062 0.00036 -0.00031 -3.12397 D29 -3.13239 0.00000 0.00001 -0.00850 -0.00844 -3.14082 D30 0.01329 0.00000 -0.00064 -0.00530 -0.00593 0.00736 D31 -2.82059 0.00000 0.00083 -0.00328 -0.00247 -2.82306 D32 0.32665 0.00000 0.00238 0.00685 0.00921 0.33587 D33 0.31695 0.00000 0.00147 -0.00647 -0.00498 0.31197 D34 -2.81899 0.00000 0.00302 0.00366 0.00670 -2.81229 D35 -3.13988 0.00000 0.00027 -0.00439 -0.00429 3.13902 D36 0.00430 -0.00002 0.00106 -0.01351 -0.01240 -0.00810 D37 3.13642 0.00000 -0.00142 0.00426 0.00267 3.13909 D38 0.07679 0.00001 0.01169 -0.00179 0.00985 0.08664 D39 -0.00771 0.00002 -0.00219 0.01309 0.01090 0.00319 D40 -3.06734 0.00003 0.01092 0.00704 0.01808 -3.04926 D41 -3.09358 0.00000 0.00032 -0.00970 -0.00941 -3.10299 D42 0.06361 0.00000 0.00078 0.01203 0.01284 0.07645 D43 3.12810 0.00000 0.00108 -0.00231 -0.00140 3.12670 D44 0.15822 0.00000 0.00285 0.00162 0.00432 0.16254 D45 -0.01851 0.00000 -0.00030 -0.01128 -0.01167 -0.03018 D46 -2.98839 0.00000 0.00148 -0.00735 -0.00595 -2.99434 D47 -3.13634 0.00000 -0.00096 0.00031 -0.00095 -3.13729 D48 0.01040 0.00000 0.00046 0.00970 0.01018 0.02058 D49 0.00066 0.00001 0.00045 0.00894 0.00936 0.01002 D50 -3.14042 0.00001 0.00055 0.00634 0.00688 -3.13354 D51 -0.00516 0.00000 -0.00173 -0.00128 -0.00299 -0.00815 D52 3.13836 0.00000 -0.00041 -0.00243 -0.00283 3.13554 D53 3.13598 0.00000 -0.00182 0.00102 -0.00079 3.13519 D54 -0.00368 0.00000 -0.00050 -0.00013 -0.00063 -0.00431 D55 -3.13914 0.00000 0.00056 0.00196 0.00249 -3.13665 D56 0.00140 0.00000 0.00009 0.00133 0.00140 0.00279 D57 0.00301 0.00000 0.00066 -0.00085 -0.00019 0.00282 D58 -3.13965 0.00000 0.00019 -0.00148 -0.00128 -3.14092 D59 0.00744 -0.00001 0.00227 -0.00664 -0.00439 0.00305 D60 3.06742 -0.00002 -0.01094 0.00155 -0.00935 3.05807 D61 -3.13638 -0.00001 0.00075 -0.00531 -0.00457 -3.14095 D62 -0.07639 -0.00001 -0.01246 0.00289 -0.00953 -0.08593 D63 0.00180 0.00000 -0.00022 0.00119 0.00096 0.00276 D64 -3.14059 0.00000 -0.00003 0.00069 0.00066 -3.13992 D65 -3.13725 0.00000 0.00152 -0.00033 0.00118 -3.13607 D66 0.00356 0.00000 0.00171 -0.00083 0.00087 0.00443 D67 0.01777 0.00000 0.00000 0.00725 0.00717 0.02494 D68 -3.12767 0.00000 -0.00014 0.00467 0.00452 -3.12314 D69 2.98746 0.00000 -0.00182 0.00179 -0.00018 2.98728 D70 -0.15798 0.00000 -0.00196 -0.00079 -0.00283 -0.16081 D71 -0.01228 0.00000 0.00028 -0.00187 -0.00156 -0.01385 D72 3.13008 0.00000 -0.00020 -0.00216 -0.00233 3.12776 D73 3.13265 0.00000 0.00040 0.00039 0.00078 3.13343 D74 -0.00817 0.00000 -0.00008 0.00010 0.00002 -0.00815 D75 -3.13351 0.00000 0.00021 0.00155 0.00172 -3.13179 D76 0.00796 0.00000 0.00002 0.00112 0.00110 0.00906 D77 0.00367 0.00000 0.00005 -0.00143 -0.00137 0.00230 D78 -3.13805 0.00000 -0.00014 -0.00187 -0.00199 -3.14004 D79 0.00147 0.00000 -0.00045 -0.00464 -0.00506 -0.00358 D80 -3.14099 0.00000 0.00009 -0.00432 -0.00420 3.13800 D81 0.00676 0.00000 0.00006 0.00048 0.00054 0.00730 D82 -3.13797 0.00000 0.00021 -0.00003 0.00018 -3.13779 D83 -3.13389 0.00000 -0.00053 0.00013 -0.00039 -3.13428 D84 0.00457 0.00000 -0.00037 -0.00038 -0.00075 0.00382 D85 -0.00070 0.00000 -0.00013 0.00074 0.00060 -0.00010 D86 3.14069 0.00000 -0.00035 0.00010 -0.00024 3.14045 D87 -3.14122 0.00000 0.00035 0.00137 0.00171 -3.13950 D88 0.00018 0.00000 0.00013 0.00074 0.00087 0.00105 D89 -0.00116 0.00000 -0.00062 0.00037 -0.00025 -0.00141 D90 3.14130 0.00000 -0.00005 -0.00070 -0.00075 3.14055 D91 3.14063 0.00000 -0.00040 0.00100 0.00060 3.14123 D92 -0.00010 0.00000 0.00017 -0.00007 0.00009 0.00000 D93 0.00061 0.00000 0.00077 -0.00131 -0.00053 0.00008 D94 -3.14020 0.00000 0.00058 -0.00081 -0.00024 -3.14044 D95 3.14133 0.00000 0.00021 -0.00024 -0.00003 3.14131 D96 0.00052 0.00000 0.00001 0.00026 0.00027 0.00079 D97 0.00190 0.00000 -0.00001 0.00221 0.00219 0.00409 D98 -3.14128 0.00000 0.00004 0.00016 0.00020 -3.14108 D99 -3.13957 0.00000 0.00018 0.00264 0.00280 -3.13676 D100 0.00044 0.00000 0.00023 0.00059 0.00081 0.00125 D101 -0.00306 0.00000 -0.00001 -0.00169 -0.00170 -0.00476 D102 3.13947 0.00000 -0.00016 -0.00178 -0.00194 3.13753 D103 3.14012 0.00000 -0.00006 0.00036 0.00029 3.14041 D104 -0.00053 0.00000 -0.00021 0.00027 0.00005 -0.00048 D105 -0.00141 0.00000 -0.00002 0.00023 0.00022 -0.00119 D106 -3.13981 0.00000 -0.00017 0.00075 0.00058 -3.13923 D107 3.13924 0.00000 0.00013 0.00033 0.00046 3.13970 D108 0.00084 0.00000 -0.00002 0.00085 0.00083 0.00166 D109 0.00913 0.00000 -0.00072 0.00992 0.00918 0.01831 D110 -3.13098 0.00000 -0.00070 0.00673 0.00601 -3.12497 D111 3.13579 0.00000 -0.00116 -0.01084 -0.01198 3.12381 D112 -0.00432 0.00000 -0.00114 -0.01402 -0.01515 -0.01947 D113 3.13939 0.00000 0.00038 -0.00468 -0.00429 3.13510 D114 -0.00378 0.00000 0.00034 -0.00799 -0.00764 -0.01142 D115 -0.00367 0.00000 0.00036 -0.00151 -0.00115 -0.00483 D116 3.13634 0.00000 0.00032 -0.00483 -0.00450 3.13184 D117 -3.13911 0.00000 -0.00003 0.00590 0.00587 -3.13325 D118 0.00175 0.00000 -0.00011 0.00302 0.00291 0.00466 D119 0.00393 0.00000 -0.00001 0.00278 0.00277 0.00670 D120 -3.13839 0.00000 -0.00009 -0.00010 -0.00019 -3.13858 D121 0.00117 0.00000 -0.00046 -0.00014 -0.00060 0.00057 D122 -3.14067 0.00000 -0.00028 -0.00119 -0.00147 3.14105 D123 -3.13889 0.00000 -0.00042 0.00308 0.00267 -3.13623 D124 0.00245 0.00000 -0.00024 0.00203 0.00180 0.00425 D125 -0.00334 0.00000 0.00075 -0.00312 -0.00238 -0.00572 D126 3.13669 0.00000 0.00070 -0.00641 -0.00570 3.13099 D127 0.00120 0.00000 0.00021 0.00060 0.00081 0.00201 D128 -3.14135 0.00000 0.00016 -0.00025 -0.00009 -3.14144 D129 -3.14013 0.00000 0.00002 0.00169 0.00171 -3.13842 D130 0.00051 0.00000 -0.00003 0.00083 0.00081 0.00131 D131 -0.00101 0.00000 0.00015 0.00063 0.00078 -0.00023 D132 3.14000 0.00000 0.00022 0.00154 0.00176 -3.14143 D133 3.14154 0.00000 0.00019 0.00149 0.00169 -3.13995 D134 -0.00063 0.00000 0.00027 0.00240 0.00267 0.00203 D135 -0.00160 0.00000 -0.00024 -0.00235 -0.00259 -0.00419 D136 3.14073 0.00000 -0.00017 0.00058 0.00042 3.14115 D137 3.14058 0.00000 -0.00032 -0.00326 -0.00357 3.13701 D138 -0.00027 0.00000 -0.00024 -0.00033 -0.00056 -0.00083 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.224767 0.001800 NO RMS Displacement 0.064052 0.001200 NO Predicted change in Energy=-1.290114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434861 0.528207 0.027728 2 6 0 -1.338718 -0.868312 -0.018605 3 6 0 -0.061982 -1.453337 -0.103650 4 6 0 1.098886 -0.670759 -0.098738 5 6 0 0.976552 0.732160 -0.063250 6 6 0 -0.282285 1.320338 -0.007200 7 6 0 -2.596815 -1.625678 0.006793 8 7 0 2.329705 -1.358047 -0.177442 9 6 0 -0.393561 2.772540 0.006631 10 7 0 -3.774018 -1.048856 -0.116949 11 6 0 -4.686416 -2.073186 -0.047457 12 6 0 -4.028866 -3.316704 0.138631 13 7 0 -2.697290 -2.999845 0.166708 14 7 0 0.667586 3.561858 -0.398593 15 6 0 0.257832 4.873672 -0.293223 16 6 0 -1.066184 4.784610 0.220633 17 7 0 -1.439795 3.462999 0.398361 18 6 0 -6.084083 -2.032128 -0.130752 19 6 0 -6.777765 -3.233511 -0.021983 20 6 0 -6.106099 -4.460176 0.166214 21 6 0 -4.719142 -4.527377 0.250318 22 6 0 0.884043 6.088222 -0.576099 23 6 0 0.144785 7.239120 -0.326921 24 6 0 -1.166799 7.175250 0.189506 25 6 0 -1.785517 5.960377 0.468892 26 6 0 3.393920 -0.969170 0.450585 27 6 0 4.665336 -1.652573 0.328285 28 6 0 4.811737 -2.786414 -0.516672 29 6 0 6.058123 -3.420248 -0.618520 30 6 0 7.140387 -2.942049 0.102707 31 6 0 7.013740 -1.823449 0.946069 32 6 0 5.784631 -1.194726 1.052201 33 8 0 3.786225 -3.270342 -1.216108 34 1 0 -2.410807 0.996658 0.074462 35 1 0 0.094872 -2.524371 -0.179667 36 1 0 1.865395 1.355797 -0.089305 37 1 0 -1.953157 -3.648123 0.353085 38 1 0 1.513641 3.229666 -0.845666 39 1 0 -6.595032 -1.086062 -0.273562 40 1 0 -7.861725 -3.231827 -0.081788 41 1 0 -6.684697 -5.375671 0.247302 42 1 0 -4.208167 -5.475360 0.394234 43 1 0 1.895235 6.140230 -0.969532 44 1 0 0.588732 8.208641 -0.531540 45 1 0 -1.705325 8.100831 0.372095 46 1 0 -2.794800 5.909618 0.863995 47 1 0 3.367070 -0.114587 1.137738 48 1 0 6.142966 -4.284537 -1.270430 49 1 0 8.099618 -3.443467 0.013419 50 1 0 7.868762 -1.458613 1.505428 51 1 0 5.664224 -0.327994 1.699133 52 1 0 3.014799 -2.683039 -0.987848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0957528 0.0805493 0.0444326 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2827.1484067698 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.37950549 A.U. after 12 cycles Convg = 0.3609D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236501 0.000645939 -0.001992860 2 6 0.004801743 0.000392990 0.000640299 3 6 -0.002882163 0.000042497 0.002087036 4 6 0.001652883 0.000992417 -0.003983018 5 6 0.009734806 -0.000446085 0.012905274 6 6 -0.006283165 0.000766633 0.000962866 7 6 0.004706909 0.000950998 -0.001392317 8 7 0.001440652 -0.000844609 -0.001088810 9 6 0.001334434 0.000056288 0.002811596 10 7 0.001588931 -0.001471929 0.001159215 11 6 -0.006141988 0.000775013 0.003545778 12 6 -0.009492230 -0.000058911 0.002421359 13 7 0.008326558 -0.001155382 -0.005040506 14 7 0.002998585 -0.002942046 -0.000558957 15 6 -0.003122090 0.001651430 -0.001048545 16 6 0.001029636 -0.000222300 -0.004676557 17 7 0.003166744 -0.002629988 -0.003802381 18 6 -0.001849792 0.000375195 0.002542639 19 6 0.000196047 -0.000110649 -0.001144501 20 6 -0.000696307 -0.000005599 -0.000224450 21 6 0.000446038 -0.000096938 -0.001356653 22 6 -0.000292787 0.000129418 0.001160046 23 6 -0.002020966 0.000967036 -0.001308196 24 6 -0.000389329 0.000094750 -0.000671189 25 6 0.000849300 -0.000292737 -0.000931186 26 6 -0.003322485 0.001816184 -0.001300055 27 6 -0.000412093 0.000315052 -0.001504082 28 6 0.004093250 0.001048739 0.000897907 29 6 0.000900267 -0.000634755 0.001218680 30 6 0.001223480 0.001510433 -0.001433541 31 6 0.000552676 -0.000319883 0.000797557 32 6 0.000250625 0.000379794 -0.000951819 33 8 -0.003063270 -0.001177449 0.000259507 34 1 0.000779704 -0.000000708 0.000196363 35 1 -0.003701754 0.000439891 0.001291659 36 1 0.000987001 0.001269146 0.003518041 37 1 0.004143308 -0.000161419 0.000241476 38 1 -0.004768117 0.001729933 -0.002938832 39 1 -0.000154687 -0.000050851 -0.000042769 40 1 -0.000129930 -0.000029974 0.000051019 41 1 -0.000159421 -0.000070504 -0.000262688 42 1 0.000147899 -0.000087259 -0.000656889 43 1 -0.000370676 0.000082210 0.000394684 44 1 -0.000222438 0.000061597 -0.000133251 45 1 0.000230095 -0.000150806 0.000175827 46 1 0.000095867 -0.000013693 -0.000205922 47 1 -0.000332739 -0.000402910 -0.001571648 48 1 -0.000039936 0.000504032 -0.000697847 49 1 0.000305461 0.000163772 -0.000153587 50 1 -0.000124420 -0.000009227 0.000145282 51 1 0.000325313 -0.000230898 0.000393569 52 1 -0.006571928 -0.003543878 0.001255379 ------------------------------------------------------------------- Cartesian Forces: Max 0.012905274 RMS 0.002486867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012762194 RMS 0.002837605 Search for a local minimum. Step number 61 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 59 ITU= 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 1 ITU= 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.08150200 RMS(Int)= 0.00082187 Iteration 2 RMS(Cart)= 0.00214080 RMS(Int)= 0.00002123 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00002122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64673 0.00199 0.00000 0.00778 0.00781 2.65454 R2 2.64367 0.00087 0.00000 0.00340 0.00343 2.64711 R3 2.04763 -0.00078 0.00000 -0.00306 -0.00306 2.04457 R4 2.65877 -0.00615 0.00000 -0.02409 -0.02409 2.63468 R5 2.77543 -0.00092 0.00000 -0.00359 -0.00359 2.77183 R6 2.64566 0.00010 0.00000 0.00041 0.00037 2.64603 R7 2.05059 0.00083 0.00000 0.00325 0.00325 2.05384 R8 2.66204 -0.00600 0.00000 -0.02350 -0.02353 2.63851 R9 2.66811 -0.00592 0.00000 -0.02319 -0.02319 2.64493 R10 2.62785 0.01242 0.00000 0.04867 0.04867 2.67653 R11 2.05246 -0.00114 0.00000 -0.00447 -0.00447 2.04799 R12 2.75243 0.01177 0.00000 0.04611 0.04611 2.79855 R13 2.48831 0.00291 0.00000 0.01139 0.01137 2.49967 R14 2.62121 -0.00290 0.00000 -0.01137 -0.01139 2.60982 R15 2.44805 -0.00472 0.00000 -0.01851 -0.01851 2.42954 R16 2.61388 0.00329 0.00000 0.01288 0.01294 2.62682 R17 2.48180 0.00319 0.00000 0.01251 0.01258 2.49438 R18 2.59557 0.00671 0.00000 0.02630 0.02631 2.62188 R19 2.68137 -0.00098 0.00000 -0.00384 -0.00381 2.67756 R20 2.64703 0.00163 0.00000 0.00639 0.00639 2.65343 R21 2.58712 0.01118 0.00000 0.04380 0.04381 2.63093 R22 2.64203 -0.00127 0.00000 -0.00499 -0.00499 2.63704 R23 1.89796 0.00312 0.00000 0.01223 0.01223 1.91019 R24 2.60471 0.00545 0.00000 0.02135 0.02132 2.62603 R25 1.91417 -0.00573 0.00000 -0.02245 -0.02245 1.89172 R26 2.68913 -0.00449 0.00000 -0.01759 -0.01768 2.67145 R27 2.63702 -0.00010 0.00000 -0.00041 -0.00042 2.63660 R28 2.61700 0.00035 0.00000 0.00137 0.00135 2.61835 R29 2.64663 0.00097 0.00000 0.00380 0.00381 2.65044 R30 2.62960 -0.00170 0.00000 -0.00668 -0.00668 2.62292 R31 2.04972 0.00011 0.00000 0.00044 0.00044 2.05016 R32 2.66663 -0.00052 0.00000 -0.00203 -0.00204 2.66459 R33 2.05150 0.00013 0.00000 0.00050 0.00050 2.05201 R34 2.62885 0.00108 0.00000 0.00424 0.00424 2.63309 R35 2.05232 -0.00013 0.00000 -0.00052 -0.00052 2.05180 R36 2.05319 -0.00053 0.00000 -0.00207 -0.00207 2.05112 R37 2.62744 0.00248 0.00000 0.00970 0.00970 2.63714 R38 2.05277 -0.00038 0.00000 -0.00150 -0.00150 2.05127 R39 2.66648 -0.00161 0.00000 -0.00630 -0.00629 2.66019 R40 2.05184 0.00001 0.00000 0.00003 0.00003 2.05187 R41 2.62990 -0.00126 0.00000 -0.00494 -0.00493 2.62497 R42 2.05281 -0.00029 0.00000 -0.00112 -0.00112 2.05169 R43 2.05045 -0.00010 0.00000 -0.00038 -0.00038 2.05007 R44 2.73749 -0.00191 0.00000 -0.00750 -0.00750 2.72999 R45 2.07286 0.00097 0.00000 0.00380 0.00380 2.07666 R46 2.68646 0.00375 0.00000 0.01470 0.01471 2.70117 R47 2.66344 0.00106 0.00000 0.00415 0.00415 2.66759 R48 2.64939 0.00261 0.00000 0.01022 0.01024 2.65963 R49 2.51772 0.01052 0.00000 0.04123 0.04123 2.55894 R50 2.61857 0.00210 0.00000 0.00821 0.00821 2.62679 R51 2.05206 -0.00086 0.00000 -0.00338 -0.00338 2.04868 R52 2.65812 -0.00164 0.00000 -0.00643 -0.00644 2.65167 R53 2.05235 0.00018 0.00000 0.00069 0.00069 2.05303 R54 2.61662 -0.00031 0.00000 -0.00120 -0.00121 2.61540 R55 2.05020 -0.00015 0.00000 -0.00058 -0.00058 2.04962 R56 2.05646 -0.00048 0.00000 -0.00187 -0.00187 2.05459 R57 1.88227 0.00335 0.00000 0.01313 0.01313 1.89540 A1 2.10273 0.00034 0.00000 0.00131 0.00138 2.10411 A2 2.08785 0.00002 0.00000 0.00008 0.00005 2.08790 A3 2.09247 -0.00036 0.00000 -0.00141 -0.00144 2.09103 A4 2.07019 0.00320 0.00000 0.01256 0.01258 2.08276 A5 2.04295 0.00800 0.00000 0.03133 0.03132 2.07427 A6 2.16995 -0.01120 0.00000 -0.04388 -0.04390 2.12606 A7 2.11740 -0.00149 0.00000 -0.00586 -0.00590 2.11151 A8 2.14815 -0.00319 0.00000 -0.01249 -0.01247 2.13568 A9 2.01762 0.00468 0.00000 0.01835 0.01837 2.03599 A10 2.07689 0.00275 0.00000 0.01078 0.01072 2.08761 A11 2.03816 0.00334 0.00000 0.01310 0.01313 2.05129 A12 2.16747 -0.00608 0.00000 -0.02384 -0.02380 2.14367 A13 2.09539 0.00048 0.00000 0.00187 0.00184 2.09724 A14 2.09459 -0.00375 0.00000 -0.01471 -0.01469 2.07989 A15 2.09316 0.00328 0.00000 0.01286 0.01287 2.10603 A16 2.10287 -0.00528 0.00000 -0.02068 -0.02063 2.08224 A17 2.09597 -0.00668 0.00000 -0.02618 -0.02620 2.06977 A18 2.08433 0.01196 0.00000 0.04686 0.04684 2.13116 A19 2.13922 0.00990 0.00000 0.03880 0.03882 2.17804 A20 2.18330 -0.00846 0.00000 -0.03314 -0.03313 2.15017 A21 1.96066 -0.00144 0.00000 -0.00565 -0.00569 1.95497 A22 2.14479 -0.00916 0.00000 -0.03588 -0.03588 2.10891 A23 2.10314 0.01247 0.00000 0.04887 0.04882 2.15196 A24 2.19922 -0.00434 0.00000 -0.01699 -0.01704 2.18218 A25 1.98071 -0.00813 0.00000 -0.03184 -0.03174 1.94897 A26 1.83633 0.00313 0.00000 0.01227 0.01225 1.84858 A27 1.93091 -0.00263 0.00000 -0.01032 -0.01029 1.92062 A28 2.26263 0.00218 0.00000 0.00855 0.00853 2.27115 A29 2.08965 0.00045 0.00000 0.00177 0.00176 2.09141 A30 1.82408 0.00003 0.00000 0.00011 0.00015 1.82423 A31 2.14191 -0.00103 0.00000 -0.00405 -0.00406 2.13785 A32 2.31718 0.00101 0.00000 0.00394 0.00392 2.32110 A33 1.87274 0.00092 0.00000 0.00361 0.00360 1.87634 A34 2.22330 -0.00298 0.00000 -0.01169 -0.01168 2.21162 A35 2.18345 0.00205 0.00000 0.00805 0.00805 2.19151 A36 1.86778 0.00187 0.00000 0.00731 0.00733 1.87511 A37 2.19313 -0.00006 0.00000 -0.00024 -0.00024 2.19289 A38 2.20702 -0.00178 0.00000 -0.00697 -0.00698 2.20004 A39 1.81794 0.00183 0.00000 0.00716 0.00707 1.82501 A40 2.31780 0.00042 0.00000 0.00163 0.00170 2.31950 A41 2.14742 -0.00224 0.00000 -0.00879 -0.00877 2.13866 A42 1.93594 -0.00308 0.00000 -0.01207 -0.01216 1.92378 A43 2.08213 0.00214 0.00000 0.00837 0.00840 2.09053 A44 2.26511 0.00094 0.00000 0.00370 0.00376 2.26887 A45 1.82196 0.00753 0.00000 0.02952 0.02957 1.85153 A46 2.05720 0.00039 0.00000 0.00151 0.00152 2.05872 A47 2.09835 -0.00007 0.00000 -0.00028 -0.00028 2.09807 A48 2.12763 -0.00031 0.00000 -0.00123 -0.00124 2.12639 A49 2.12192 -0.00069 0.00000 -0.00269 -0.00269 2.11923 A50 2.08530 0.00040 0.00000 0.00156 0.00156 2.08686 A51 2.07596 0.00029 0.00000 0.00113 0.00113 2.07709 A52 2.12305 0.00012 0.00000 0.00047 0.00047 2.12353 A53 2.08191 -0.00035 0.00000 -0.00137 -0.00137 2.08054 A54 2.07822 0.00023 0.00000 0.00090 0.00090 2.07912 A55 2.03262 0.00076 0.00000 0.00299 0.00300 2.03562 A56 2.13404 -0.00082 0.00000 -0.00321 -0.00322 2.13082 A57 2.11653 0.00006 0.00000 0.00022 0.00022 2.11674 A58 2.03255 0.00108 0.00000 0.00422 0.00419 2.03674 A59 2.13273 -0.00093 0.00000 -0.00366 -0.00365 2.12908 A60 2.11790 -0.00014 0.00000 -0.00056 -0.00054 2.11736 A61 2.12039 0.00005 0.00000 0.00021 0.00019 2.12058 A62 2.08054 0.00025 0.00000 0.00097 0.00097 2.08151 A63 2.08225 -0.00030 0.00000 -0.00117 -0.00117 2.08108 A64 2.12496 -0.00149 0.00000 -0.00583 -0.00583 2.11913 A65 2.07573 0.00059 0.00000 0.00233 0.00233 2.07806 A66 2.08249 0.00089 0.00000 0.00350 0.00350 2.08599 A67 2.05887 0.00047 0.00000 0.00182 0.00182 2.06069 A68 2.09789 -0.00002 0.00000 -0.00009 -0.00009 2.09779 A69 2.12642 -0.00044 0.00000 -0.00173 -0.00173 2.12469 A70 2.13941 -0.00232 0.00000 -0.00909 -0.00909 2.13032 A71 2.11467 0.00050 0.00000 0.00194 0.00194 2.11661 A72 2.02853 0.00185 0.00000 0.00726 0.00726 2.03579 A73 2.11394 0.00089 0.00000 0.00350 0.00349 2.11743 A74 2.09485 -0.00183 0.00000 -0.00716 -0.00716 2.08769 A75 2.07440 0.00093 0.00000 0.00366 0.00367 2.07807 A76 2.08898 -0.00332 0.00000 -0.01300 -0.01298 2.07600 A77 2.12053 0.00481 0.00000 0.01885 0.01884 2.13937 A78 2.07366 -0.00149 0.00000 -0.00585 -0.00586 2.06781 A79 2.09499 0.00132 0.00000 0.00516 0.00518 2.10017 A80 2.06338 -0.00066 0.00000 -0.00259 -0.00259 2.06078 A81 2.12482 -0.00066 0.00000 -0.00258 -0.00258 2.12224 A82 2.11318 0.00044 0.00000 0.00173 0.00172 2.11490 A83 2.08026 0.00012 0.00000 0.00048 0.00049 2.08074 A84 2.08975 -0.00056 0.00000 -0.00221 -0.00221 2.08754 A85 2.07941 -0.00009 0.00000 -0.00036 -0.00039 2.07903 A86 2.10086 0.00000 0.00000 0.00001 0.00002 2.10088 A87 2.10291 0.00009 0.00000 0.00035 0.00036 2.10327 A88 2.11539 0.00072 0.00000 0.00282 0.00281 2.11819 A89 2.06712 -0.00006 0.00000 -0.00024 -0.00023 2.06689 A90 2.10067 -0.00066 0.00000 -0.00258 -0.00257 2.09810 A91 1.83554 0.01276 0.00000 0.05000 0.05000 1.88554 D1 -0.00237 0.00019 0.00000 0.00075 0.00076 -0.00161 D2 -3.12945 0.00021 0.00000 0.00080 0.00079 -3.12865 D3 3.12156 0.00005 0.00000 0.00020 0.00020 3.12176 D4 -0.00551 0.00006 0.00000 0.00025 0.00024 -0.00527 D5 -0.02103 -0.00030 0.00000 -0.00117 -0.00116 -0.02219 D6 3.11393 0.00007 0.00000 0.00027 0.00025 3.11418 D7 3.13827 -0.00016 0.00000 -0.00063 -0.00062 3.13765 D8 -0.00996 0.00021 0.00000 0.00081 0.00079 -0.00917 D9 0.03625 -0.00006 0.00000 -0.00022 -0.00022 0.03604 D10 -3.10198 -0.00028 0.00000 -0.00109 -0.00109 -3.10307 D11 -3.12100 0.00011 0.00000 0.00045 0.00044 -3.12056 D12 0.02395 -0.00011 0.00000 -0.00043 -0.00043 0.02352 D13 0.16888 0.00010 0.00000 0.00037 0.00037 0.16926 D14 -2.96646 -0.00044 0.00000 -0.00172 -0.00173 -2.96819 D15 -2.95728 -0.00004 0.00000 -0.00014 -0.00013 -2.95740 D16 0.19056 -0.00057 0.00000 -0.00223 -0.00223 0.18833 D17 -0.04609 0.00003 0.00000 0.00014 0.00014 -0.04595 D18 3.13289 -0.00016 0.00000 -0.00063 -0.00065 3.13224 D19 3.09238 0.00023 0.00000 0.00090 0.00091 3.09329 D20 -0.01182 0.00003 0.00000 0.00013 0.00012 -0.01170 D21 0.02205 -0.00017 0.00000 -0.00068 -0.00069 0.02137 D22 -3.10927 -0.00076 0.00000 -0.00296 -0.00295 -3.11222 D23 3.12329 0.00027 0.00000 0.00107 0.00105 3.12434 D24 -0.00803 -0.00031 0.00000 -0.00121 -0.00121 -0.00925 D25 -2.51219 -0.00096 0.00000 -0.00377 -0.00378 -2.51597 D26 0.66894 -0.00139 0.00000 -0.00546 -0.00546 0.66348 D27 0.01103 0.00031 0.00000 0.00120 0.00119 0.01223 D28 -3.12397 0.00001 0.00000 0.00004 0.00002 -3.12394 D29 -3.14082 0.00085 0.00000 0.00332 0.00333 -3.13749 D30 0.00736 0.00055 0.00000 0.00216 0.00216 0.00952 D31 -2.82306 0.00088 0.00000 0.00345 0.00345 -2.81961 D32 0.33587 0.00012 0.00000 0.00046 0.00045 0.33631 D33 0.31197 0.00118 0.00000 0.00462 0.00463 0.31660 D34 -2.81229 0.00042 0.00000 0.00163 0.00163 -2.81066 D35 3.13902 0.00022 0.00000 0.00086 0.00082 3.13984 D36 -0.00810 0.00066 0.00000 0.00260 0.00261 -0.00549 D37 3.13909 -0.00010 0.00000 -0.00041 -0.00044 3.13865 D38 0.08664 -0.00017 0.00000 -0.00065 -0.00067 0.08597 D39 0.00319 -0.00063 0.00000 -0.00247 -0.00246 0.00073 D40 -3.04926 -0.00069 0.00000 -0.00271 -0.00269 -3.05195 D41 -3.10299 -0.00002 0.00000 -0.00007 -0.00008 -3.10306 D42 0.07645 -0.00101 0.00000 -0.00394 -0.00394 0.07250 D43 3.12670 0.00013 0.00000 0.00052 0.00048 3.12718 D44 0.16254 0.00015 0.00000 0.00058 0.00054 0.16308 D45 -0.03018 0.00081 0.00000 0.00319 0.00314 -0.02704 D46 -2.99434 0.00083 0.00000 0.00324 0.00321 -2.99114 D47 -3.13729 0.00019 0.00000 0.00073 0.00063 -3.13666 D48 0.02058 -0.00071 0.00000 -0.00278 -0.00276 0.01782 D49 0.01002 -0.00046 0.00000 -0.00180 -0.00181 0.00821 D50 -3.13354 -0.00032 0.00000 -0.00124 -0.00124 -3.13478 D51 -0.00815 0.00011 0.00000 0.00045 0.00045 -0.00770 D52 3.13554 0.00013 0.00000 0.00051 0.00051 3.13605 D53 3.13519 -0.00002 0.00000 -0.00007 -0.00007 3.13512 D54 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D55 -3.13665 -0.00013 0.00000 -0.00051 -0.00052 -3.13716 D56 0.00279 -0.00009 0.00000 -0.00034 -0.00034 0.00245 D57 0.00282 0.00002 0.00000 0.00009 0.00009 0.00291 D58 -3.14092 0.00007 0.00000 0.00026 0.00027 -3.14066 D59 0.00305 0.00030 0.00000 0.00119 0.00119 0.00424 D60 3.05807 0.00004 0.00000 0.00015 0.00015 3.05822 D61 -3.14095 0.00028 0.00000 0.00109 0.00110 -3.13985 D62 -0.08593 0.00002 0.00000 0.00006 0.00006 -0.08587 D63 0.00276 -0.00002 0.00000 -0.00008 -0.00008 0.00268 D64 -3.13992 -0.00002 0.00000 -0.00008 -0.00008 -3.14000 D65 -3.13607 0.00000 0.00000 0.00002 0.00001 -3.13606 D66 0.00443 0.00000 0.00000 0.00002 0.00002 0.00445 D67 0.02494 -0.00032 0.00000 -0.00124 -0.00127 0.02367 D68 -3.12314 -0.00022 0.00000 -0.00087 -0.00088 -3.12403 D69 2.98728 -0.00010 0.00000 -0.00040 -0.00044 2.98684 D70 -0.16081 -0.00001 0.00000 -0.00003 -0.00005 -0.16086 D71 -0.01385 0.00001 0.00000 0.00005 0.00006 -0.01379 D72 3.12776 0.00009 0.00000 0.00034 0.00035 3.12811 D73 3.13343 -0.00008 0.00000 -0.00032 -0.00032 3.13311 D74 -0.00815 -0.00001 0.00000 -0.00002 -0.00002 -0.00818 D75 -3.13179 -0.00008 0.00000 -0.00030 -0.00031 -3.13210 D76 0.00906 -0.00005 0.00000 -0.00020 -0.00021 0.00884 D77 0.00230 0.00005 0.00000 0.00019 0.00019 0.00249 D78 -3.14004 0.00007 0.00000 0.00028 0.00029 -3.13975 D79 -0.00358 0.00037 0.00000 0.00145 0.00147 -0.00211 D80 3.13800 0.00029 0.00000 0.00112 0.00114 3.13913 D81 0.00730 -0.00001 0.00000 -0.00004 -0.00004 0.00726 D82 -3.13779 -0.00002 0.00000 -0.00008 -0.00008 -3.13787 D83 -3.13428 0.00008 0.00000 0.00032 0.00032 -3.13395 D84 0.00382 0.00007 0.00000 0.00028 0.00028 0.00410 D85 -0.00010 -0.00002 0.00000 -0.00008 -0.00008 -0.00018 D86 3.14045 0.00002 0.00000 0.00009 0.00009 3.14054 D87 -3.13950 -0.00007 0.00000 -0.00026 -0.00026 -3.13976 D88 0.00105 -0.00002 0.00000 -0.00009 -0.00009 0.00096 D89 -0.00141 0.00000 0.00000 0.00000 0.00000 -0.00141 D90 3.14055 0.00003 0.00000 0.00014 0.00014 3.14069 D91 3.14123 -0.00004 0.00000 -0.00017 -0.00017 3.14105 D92 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00004 D93 0.00008 0.00002 0.00000 0.00008 0.00008 0.00016 D94 -3.14044 0.00002 0.00000 0.00008 0.00008 -3.14036 D95 3.14131 -0.00001 0.00000 -0.00006 -0.00006 3.14125 D96 0.00079 -0.00001 0.00000 -0.00006 -0.00006 0.00073 D97 0.00409 -0.00007 0.00000 -0.00026 -0.00026 0.00383 D98 -3.14108 0.00001 0.00000 0.00006 0.00005 -3.14103 D99 -3.13676 -0.00009 0.00000 -0.00035 -0.00036 -3.13712 D100 0.00125 -0.00001 0.00000 -0.00004 -0.00004 0.00121 D101 -0.00476 0.00005 0.00000 0.00018 0.00018 -0.00458 D102 3.13753 0.00008 0.00000 0.00030 0.00030 3.13784 D103 3.14041 -0.00003 0.00000 -0.00014 -0.00014 3.14027 D104 -0.00048 0.00000 0.00000 -0.00002 -0.00002 -0.00049 D105 -0.00119 0.00001 0.00000 0.00004 0.00004 -0.00115 D106 -3.13923 0.00002 0.00000 0.00007 0.00008 -3.13915 D107 3.13970 -0.00002 0.00000 -0.00008 -0.00008 3.13962 D108 0.00166 -0.00001 0.00000 -0.00005 -0.00005 0.00162 D109 0.01831 -0.00042 0.00000 -0.00164 -0.00164 0.01667 D110 -3.12497 -0.00033 0.00000 -0.00131 -0.00131 -3.12628 D111 3.12381 0.00050 0.00000 0.00196 0.00197 3.12578 D112 -0.01947 0.00059 0.00000 0.00230 0.00230 -0.01717 D113 3.13510 0.00016 0.00000 0.00064 0.00064 3.13574 D114 -0.01142 0.00030 0.00000 0.00117 0.00117 -0.01025 D115 -0.00483 0.00008 0.00000 0.00032 0.00032 -0.00451 D116 3.13184 0.00022 0.00000 0.00085 0.00085 3.13269 D117 -3.13325 -0.00021 0.00000 -0.00081 -0.00081 -3.13406 D118 0.00466 -0.00009 0.00000 -0.00033 -0.00033 0.00433 D119 0.00670 -0.00012 0.00000 -0.00049 -0.00049 0.00621 D120 -3.13858 0.00000 0.00000 -0.00001 -0.00001 -3.13859 D121 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D122 3.14105 0.00004 0.00000 0.00014 0.00014 3.14119 D123 -3.13623 -0.00015 0.00000 -0.00059 -0.00059 -3.13681 D124 0.00425 -0.00011 0.00000 -0.00045 -0.00044 0.00380 D125 -0.00572 0.00023 0.00000 0.00089 0.00088 -0.00484 D126 3.13099 0.00036 0.00000 0.00139 0.00140 3.13238 D127 0.00201 -0.00003 0.00000 -0.00012 -0.00012 0.00189 D128 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D129 -3.13842 -0.00007 0.00000 -0.00027 -0.00027 -3.13869 D130 0.00131 -0.00004 0.00000 -0.00015 -0.00015 0.00117 D131 -0.00023 -0.00002 0.00000 -0.00007 -0.00007 -0.00031 D132 -3.14143 -0.00003 0.00000 -0.00012 -0.00013 -3.14156 D133 -3.13995 -0.00005 0.00000 -0.00020 -0.00020 -3.14016 D134 0.00203 -0.00006 0.00000 -0.00025 -0.00025 0.00178 D135 -0.00419 0.00010 0.00000 0.00039 0.00039 -0.00380 D136 3.14115 -0.00003 0.00000 -0.00010 -0.00010 3.14105 D137 3.13701 0.00011 0.00000 0.00044 0.00044 3.13745 D138 -0.00083 -0.00001 0.00000 -0.00005 -0.00005 -0.00089 Item Value Threshold Converged? Maximum Force 0.012762 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.311401 0.001800 NO RMS Displacement 0.081908 0.001200 NO Predicted change in Energy=-1.519908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410908 0.520095 0.008307 2 6 0 -1.289138 -0.878652 -0.035560 3 6 0 -0.021144 -1.451397 -0.124897 4 6 0 1.130728 -0.655283 -0.128144 5 6 0 1.008413 0.735226 -0.096411 6 6 0 -0.272881 1.335709 -0.035005 7 6 0 -2.506488 -1.696310 -0.004438 8 7 0 2.366998 -1.306482 -0.209097 9 6 0 -0.453487 2.805521 -0.021628 10 7 0 -3.736429 -1.223554 -0.120475 11 6 0 -4.576488 -2.324861 -0.040375 12 6 0 -3.813914 -3.505074 0.141837 13 7 0 -2.492210 -3.067841 0.156840 14 7 0 0.531369 3.699128 -0.426322 15 6 0 0.009305 4.980518 -0.297586 16 6 0 -1.290319 4.784275 0.222925 17 7 0 -1.543119 3.431349 0.382560 18 6 0 -5.976720 -2.401993 -0.110995 19 6 0 -6.566206 -3.653108 0.006209 20 6 0 -5.791198 -4.816558 0.190506 21 6 0 -4.400588 -4.765521 0.261813 22 6 0 0.525837 6.248085 -0.568027 23 6 0 -0.306009 7.335131 -0.296325 24 6 0 -1.599919 7.157925 0.229071 25 6 0 -2.106447 5.892071 0.494720 26 6 0 3.391925 -0.855462 0.422587 27 6 0 4.691010 -1.479176 0.320752 28 6 0 4.902812 -2.623516 -0.509186 29 6 0 6.190733 -3.186999 -0.576737 30 6 0 7.237013 -2.636487 0.154314 31 6 0 7.039098 -1.515094 0.974249 32 6 0 5.777330 -0.951691 1.051757 33 8 0 3.909986 -3.193403 -1.232514 34 1 0 -2.393505 0.970123 0.059014 35 1 0 0.128326 -2.525478 -0.197288 36 1 0 1.903779 1.345066 -0.126928 37 1 0 -1.683492 -3.646691 0.337633 38 1 0 1.388781 3.455302 -0.881846 39 1 0 -6.566624 -1.502357 -0.251265 40 1 0 -7.647214 -3.742901 -0.043662 41 1 0 -6.289979 -5.776935 0.278707 42 1 0 -3.810099 -5.665289 0.402689 43 1 0 1.524619 6.388398 -0.969308 44 1 0 0.053896 8.340739 -0.491745 45 1 0 -2.212294 8.031903 0.428874 46 1 0 -3.103603 5.749422 0.897493 47 1 0 3.312311 0.010354 1.094637 48 1 0 6.335364 -4.054802 -1.210218 49 1 0 8.223933 -3.085906 0.088619 50 1 0 7.864841 -1.096120 1.539043 51 1 0 5.603887 -0.082840 1.681920 52 1 0 3.066834 -2.677222 -1.063189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0932575 0.0817251 0.0442446 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2820.4822634388 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38116780 A.U. after 12 cycles Convg = 0.9860D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002074398 -0.000057378 -0.000801058 2 6 -0.002974940 0.000345494 -0.003145349 3 6 0.003080555 -0.000546827 0.003917874 4 6 -0.003766718 -0.000398059 -0.001404074 5 6 -0.009637564 0.000503182 -0.009040019 6 6 0.004282851 -0.000466793 -0.000965397 7 6 -0.009031414 0.000875241 -0.001894495 8 7 -0.004040969 -0.004444033 0.004359104 9 6 -0.000213503 0.001620030 -0.003137976 10 7 0.001748119 -0.001034290 0.001230758 11 6 0.005055424 0.000394956 -0.002185726 12 6 0.005859115 -0.000022838 -0.002390633 13 7 -0.004426618 0.000344673 0.007257632 14 7 -0.006530639 0.002632827 -0.001909779 15 6 0.002951548 -0.000721707 0.004744992 16 6 -0.000735423 0.000357936 0.003774112 17 7 -0.000418659 -0.000537724 0.003563073 18 6 0.002720570 0.000012803 -0.001723464 19 6 -0.000441907 0.000126464 0.001012554 20 6 0.000914983 0.000157570 0.000562998 21 6 -0.000644174 -0.000000542 0.000186461 22 6 -0.000480818 0.000161079 -0.002086584 23 6 0.002727838 -0.000883505 0.002041798 24 6 -0.000920662 0.000293476 -0.000300674 25 6 -0.000699354 0.000306189 0.001744993 26 6 0.006236292 0.004705186 -0.000216061 27 6 0.002613150 -0.002370445 0.003250770 28 6 -0.004543768 -0.002019185 0.001105645 29 6 -0.003261613 0.000251538 -0.001691874 30 6 -0.000927655 -0.000836726 0.000648700 31 6 0.000712904 0.000092338 0.000344591 32 6 -0.001679227 -0.001343902 0.000479176 33 8 0.002988970 0.006062115 -0.006727331 34 1 -0.000592862 0.000063494 -0.000326436 35 1 -0.001249115 0.000086780 -0.000795881 36 1 0.000841265 -0.000101257 -0.000927244 37 1 -0.002096972 -0.000726576 -0.002434027 38 1 0.005262812 -0.002887222 0.001472600 39 1 0.000128658 -0.000031980 -0.000035622 40 1 0.000074238 -0.000015262 0.000022057 41 1 0.000032089 -0.000004259 0.000052563 42 1 0.000080478 0.000015756 0.000227448 43 1 0.000144859 -0.000130535 -0.000184505 44 1 0.000225254 -0.000099446 0.000160979 45 1 -0.000039612 -0.000030417 -0.000044160 46 1 -0.000009292 0.000033234 0.000166019 47 1 0.000045278 -0.000800385 0.000048725 48 1 0.000154852 -0.000213331 0.000320647 49 1 -0.000181094 -0.000164414 0.000059102 50 1 0.000073638 0.000141906 0.000022415 51 1 -0.000126439 0.000040865 -0.000126512 52 1 0.008640877 0.001263908 0.001717096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009637564 RMS 0.002613299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014617293 RMS 0.002224376 Search for a local minimum. Step number 62 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 ITU= 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 -1 ITU= 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99416. Iteration 1 RMS(Cart)= 0.02974748 RMS(Int)= 0.00008438 Iteration 2 RMS(Cart)= 0.00022373 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65454 -0.00145 -0.00636 0.00000 -0.00636 2.64818 R2 2.64711 -0.00287 -0.00200 0.00000 -0.00200 2.64511 R3 2.04457 0.00068 0.00167 0.00000 0.00167 2.04624 R4 2.63468 0.00380 0.01306 0.00000 0.01306 2.64774 R5 2.77183 -0.00003 0.00209 0.00000 0.00209 2.77392 R6 2.64603 0.00195 0.00007 0.00000 0.00007 2.64610 R7 2.05384 -0.00087 -0.00301 0.00000 -0.00301 2.05083 R8 2.63851 0.00351 0.00997 0.00000 0.00997 2.64848 R9 2.64493 0.00755 0.01581 0.00000 0.01581 2.66074 R10 2.67653 -0.00960 -0.02514 0.00000 -0.02514 2.65139 R11 2.04799 0.00119 0.00332 0.00000 0.00332 2.05131 R12 2.79855 -0.01005 -0.02478 0.00000 -0.02478 2.77376 R13 2.49967 -0.00623 -0.01162 0.00000 -0.01162 2.48805 R14 2.60982 0.00181 0.00769 0.00000 0.00769 2.61750 R15 2.42954 0.01144 0.01517 0.00000 0.01517 2.44472 R16 2.62682 -0.00327 -0.00795 0.00000 -0.00795 2.61887 R17 2.49438 -0.00524 -0.00747 0.00000 -0.00747 2.48691 R18 2.62188 -0.00460 -0.00894 0.00000 -0.00894 2.61295 R19 2.67756 -0.00002 0.00069 0.00000 0.00069 2.67826 R20 2.65343 -0.00217 -0.00459 0.00000 -0.00459 2.64884 R21 2.63093 -0.00887 -0.01956 0.00000 -0.01956 2.61137 R22 2.63704 0.00015 0.00091 0.00000 0.00091 2.63794 R23 1.91019 -0.00325 -0.00706 0.00000 -0.00706 1.90313 R24 2.62603 -0.00656 -0.01289 0.00000 -0.01289 2.61314 R25 1.89172 0.00616 0.01215 0.00000 0.01215 1.90386 R26 2.67145 0.00247 0.00677 0.00000 0.00677 2.67822 R27 2.63660 0.00018 0.00099 0.00000 0.00099 2.63759 R28 2.61835 -0.00290 -0.00420 0.00000 -0.00420 2.61415 R29 2.65044 -0.00124 -0.00193 0.00000 -0.00193 2.64851 R30 2.62292 0.00166 0.00368 0.00000 0.00368 2.62660 R31 2.05016 -0.00003 -0.00001 0.00000 -0.00001 2.05015 R32 2.66459 0.00027 0.00052 0.00000 0.00052 2.66511 R33 2.05201 -0.00007 -0.00020 0.00000 -0.00020 2.05181 R34 2.63309 -0.00126 -0.00207 0.00000 -0.00207 2.63102 R35 2.05180 0.00003 0.00010 0.00000 0.00010 2.05190 R36 2.05112 0.00024 0.00067 0.00000 0.00067 2.05179 R37 2.63714 -0.00264 -0.00582 0.00000 -0.00582 2.63132 R38 2.05127 0.00019 0.00061 0.00000 0.00061 2.05188 R39 2.66019 0.00206 0.00440 0.00000 0.00440 2.66458 R40 2.05187 -0.00003 -0.00001 0.00000 -0.00001 2.05186 R41 2.62497 0.00104 0.00194 0.00000 0.00194 2.62691 R42 2.05169 0.00005 0.00015 0.00000 0.00015 2.05184 R43 2.05007 0.00003 0.00009 0.00000 0.00009 2.05016 R44 2.72999 0.00347 0.00528 0.00000 0.00528 2.73528 R45 2.07666 -0.00053 -0.00202 0.00000 -0.00202 2.07464 R46 2.70117 -0.00650 -0.00985 0.00000 -0.00985 2.69131 R47 2.66759 -0.00165 -0.00299 0.00000 -0.00299 2.66460 R48 2.65963 -0.00439 -0.00725 0.00000 -0.00725 2.65238 R49 2.55894 -0.01462 -0.02673 0.00000 -0.02673 2.53221 R50 2.62679 -0.00155 -0.00325 0.00000 -0.00325 2.62354 R51 2.04868 0.00039 0.00106 0.00000 0.00106 2.04973 R52 2.65167 0.00050 0.00193 0.00000 0.00193 2.65361 R53 2.05303 -0.00012 -0.00024 0.00000 -0.00024 2.05279 R54 2.61540 0.00127 0.00200 0.00000 0.00200 2.61740 R55 2.04962 0.00012 0.00022 0.00000 0.00022 2.04984 R56 2.05459 0.00014 0.00050 0.00000 0.00050 2.05509 R57 1.89540 -0.00764 -0.01263 0.00000 -0.01263 1.88278 A1 2.10411 -0.00042 -0.00271 0.00000 -0.00271 2.10140 A2 2.08790 0.00020 0.00248 0.00000 0.00248 2.09039 A3 2.09103 0.00022 0.00023 0.00000 0.00023 2.09127 A4 2.08276 -0.00029 0.00130 0.00000 0.00130 2.08406 A5 2.07427 -0.00055 -0.00154 0.00000 -0.00154 2.07273 A6 2.12606 0.00084 0.00026 0.00000 0.00026 2.12631 A7 2.11151 -0.00151 -0.00448 0.00000 -0.00448 2.10702 A8 2.13568 -0.00048 -0.00962 0.00000 -0.00962 2.12606 A9 2.03599 0.00199 0.01411 0.00000 0.01411 2.05010 A10 2.08761 -0.00180 -0.00456 0.00000 -0.00456 2.08305 A11 2.05129 0.00065 0.00139 0.00000 0.00139 2.05268 A12 2.14367 0.00115 0.00320 0.00000 0.00320 2.14687 A13 2.09724 0.00081 0.00393 0.00000 0.00393 2.10116 A14 2.07989 -0.00001 -0.00350 0.00000 -0.00350 2.07640 A15 2.10603 -0.00080 -0.00041 0.00000 -0.00041 2.10562 A16 2.08224 0.00320 0.00646 0.00000 0.00646 2.08869 A17 2.06977 0.00043 0.00542 0.00000 0.00542 2.07519 A18 2.13116 -0.00363 -0.01187 0.00000 -0.01187 2.11930 A19 2.17804 -0.00200 -0.00224 0.00000 -0.00224 2.17580 A20 2.15017 -0.00093 -0.00365 0.00000 -0.00365 2.14652 A21 1.95497 0.00293 0.00589 0.00000 0.00589 1.96085 A22 2.10891 0.00272 0.00588 0.00000 0.00588 2.11479 A23 2.15196 -0.00389 -0.01125 0.00000 -0.01125 2.14071 A24 2.18218 -0.00207 -0.00219 0.00000 -0.00219 2.17999 A25 1.94897 0.00596 0.01350 0.00000 0.01350 1.96247 A26 1.84858 -0.00344 -0.00744 0.00000 -0.00744 1.84115 A27 1.92062 0.00271 0.00575 0.00000 0.00575 1.92637 A28 2.27115 -0.00189 -0.00443 0.00000 -0.00443 2.26672 A29 2.09141 -0.00082 -0.00132 0.00000 -0.00132 2.09010 A30 1.82423 -0.00088 -0.00057 0.00000 -0.00057 1.82366 A31 2.13785 0.00131 0.00169 0.00000 0.00169 2.13954 A32 2.32110 -0.00043 -0.00113 0.00000 -0.00113 2.31997 A33 1.87634 -0.00131 -0.00366 0.00000 -0.00366 1.87269 A34 2.21162 0.00017 -0.00706 0.00000 -0.00706 2.20456 A35 2.19151 0.00112 0.00982 0.00000 0.00982 2.20133 A36 1.87511 -0.00197 -0.00385 0.00000 -0.00385 1.87126 A37 2.19289 0.00144 0.00482 0.00000 0.00482 2.19771 A38 2.20004 0.00054 -0.00033 0.00000 -0.00033 2.19970 A39 1.82501 -0.00076 -0.00141 0.00000 -0.00141 1.82360 A40 2.31950 -0.00012 0.00009 0.00000 0.00009 2.31959 A41 2.13866 0.00087 0.00133 0.00000 0.00133 2.13998 A42 1.92378 0.00150 0.00330 0.00000 0.00330 1.92708 A43 2.09053 -0.00047 -0.00111 0.00000 -0.00111 2.08942 A44 2.26887 -0.00104 -0.00219 0.00000 -0.00219 2.26668 A45 1.85153 -0.00473 -0.01137 0.00000 -0.01137 1.84016 A46 2.05872 0.00009 0.00050 0.00000 0.00050 2.05922 A47 2.09807 -0.00018 -0.00046 0.00000 -0.00046 2.09761 A48 2.12639 0.00009 -0.00004 0.00000 -0.00004 2.12635 A49 2.11923 0.00031 0.00044 0.00000 0.00044 2.11967 A50 2.08686 -0.00014 -0.00029 0.00000 -0.00029 2.08657 A51 2.07709 -0.00018 -0.00015 0.00000 -0.00015 2.07694 A52 2.12353 -0.00052 -0.00121 0.00000 -0.00121 2.12231 A53 2.08054 0.00032 0.00035 0.00000 0.00035 2.08090 A54 2.07912 0.00021 0.00086 0.00000 0.00086 2.07998 A55 2.03562 -0.00036 -0.00010 0.00000 -0.00010 2.03552 A56 2.13082 0.00022 -0.00097 0.00000 -0.00097 2.12985 A57 2.11674 0.00014 0.00107 0.00000 0.00107 2.11781 A58 2.03674 -0.00052 -0.00099 0.00000 -0.00099 2.03575 A59 2.12908 0.00044 0.00063 0.00000 0.00063 2.12972 A60 2.11736 0.00008 0.00036 0.00000 0.00036 2.11772 A61 2.12058 0.00032 0.00109 0.00000 0.00109 2.12167 A62 2.08151 -0.00046 -0.00110 0.00000 -0.00110 2.08041 A63 2.08108 0.00014 0.00002 0.00000 0.00002 2.08110 A64 2.11913 0.00040 0.00087 0.00000 0.00087 2.12000 A65 2.07806 -0.00020 -0.00101 0.00000 -0.00101 2.07705 A66 2.08599 -0.00020 0.00015 0.00000 0.00015 2.08614 A67 2.06069 -0.00060 -0.00117 0.00000 -0.00117 2.05952 A68 2.09779 0.00013 -0.00014 0.00000 -0.00014 2.09766 A69 2.12469 0.00047 0.00131 0.00000 0.00131 2.12600 A70 2.13032 0.00272 0.00521 0.00000 0.00521 2.13552 A71 2.11661 -0.00148 -0.00341 0.00000 -0.00341 2.11320 A72 2.03579 -0.00122 -0.00143 0.00000 -0.00143 2.03435 A73 2.11743 -0.00153 -0.00252 0.00000 -0.00252 2.11491 A74 2.08769 0.00242 0.00418 0.00000 0.00418 2.09186 A75 2.07807 -0.00089 -0.00166 0.00000 -0.00166 2.07641 A76 2.07600 0.00387 0.00702 0.00000 0.00702 2.08302 A77 2.13937 -0.00556 -0.01106 0.00000 -0.01106 2.12831 A78 2.06781 0.00169 0.00405 0.00000 0.00405 2.07186 A79 2.10017 -0.00112 -0.00245 0.00000 -0.00245 2.09772 A80 2.06078 0.00070 0.00213 0.00000 0.00213 2.06292 A81 2.12224 0.00043 0.00032 0.00000 0.00032 2.12255 A82 2.11490 -0.00073 -0.00097 0.00000 -0.00097 2.11393 A83 2.08074 0.00014 -0.00004 0.00000 -0.00004 2.08070 A84 2.08754 0.00059 0.00101 0.00000 0.00101 2.08855 A85 2.07903 -0.00051 -0.00065 0.00000 -0.00065 2.07838 A86 2.10088 0.00025 0.00064 0.00000 0.00064 2.10152 A87 2.10327 0.00026 0.00001 0.00000 0.00001 2.10328 A88 2.11819 -0.00061 -0.00129 0.00000 -0.00129 2.11691 A89 2.06689 0.00018 0.00109 0.00000 0.00109 2.06798 A90 2.09810 0.00043 0.00020 0.00000 0.00020 2.09830 A91 1.88554 -0.00864 -0.01405 0.00000 -0.01405 1.87149 D1 -0.00161 -0.00005 0.00058 0.00000 0.00058 -0.00103 D2 -3.12865 -0.00006 -0.00058 0.00000 -0.00058 -3.12923 D3 3.12176 -0.00002 0.00117 0.00000 0.00117 3.12293 D4 -0.00527 -0.00003 0.00000 0.00000 0.00000 -0.00527 D5 -0.02219 -0.00002 -0.00188 0.00000 -0.00188 -0.02407 D6 3.11418 0.00000 0.00016 0.00000 0.00016 3.11433 D7 3.13765 -0.00006 -0.00249 0.00000 -0.00249 3.13517 D8 -0.00917 -0.00003 -0.00045 0.00000 -0.00045 -0.00962 D9 0.03604 0.00004 0.00077 0.00000 0.00077 0.03681 D10 -3.10307 0.00001 -0.00143 0.00000 -0.00143 -3.10450 D11 -3.12056 0.00004 0.00196 0.00000 0.00196 -3.11860 D12 0.02352 0.00000 -0.00025 0.00000 -0.00025 0.02327 D13 0.16926 0.00016 0.00697 0.00000 0.00697 0.17623 D14 -2.96819 -0.00012 -0.00106 0.00000 -0.00106 -2.96925 D15 -2.95740 0.00017 0.00578 0.00000 0.00578 -2.95163 D16 0.18833 -0.00012 -0.00226 0.00000 -0.00226 0.18607 D17 -0.04595 -0.00001 -0.00087 0.00000 -0.00087 -0.04682 D18 3.13224 -0.00008 -0.00195 0.00000 -0.00195 3.13029 D19 3.09329 0.00002 0.00121 0.00000 0.00121 3.09450 D20 -0.01170 -0.00005 0.00013 0.00000 0.00013 -0.01157 D21 0.02137 0.00006 -0.00012 0.00000 -0.00012 0.02125 D22 -3.11222 0.00005 -0.00352 0.00000 -0.00352 -3.11574 D23 3.12434 0.00012 0.00097 0.00000 0.00097 3.12531 D24 -0.00925 0.00010 -0.00243 0.00000 -0.00243 -0.01167 D25 -2.51597 0.00011 -0.01146 0.00000 -0.01146 -2.52743 D26 0.66348 0.00011 -0.01240 0.00000 -0.01240 0.65108 D27 0.01223 0.00000 0.00165 0.00000 0.00165 0.01388 D28 -3.12394 -0.00003 -0.00049 0.00000 -0.00049 -3.12444 D29 -3.13749 0.00002 0.00509 0.00000 0.00509 -3.13240 D30 0.00952 -0.00001 0.00295 0.00000 0.00295 0.01247 D31 -2.81961 -0.00005 0.00005 0.00000 0.00005 -2.81956 D32 0.33631 -0.00027 -0.00664 0.00000 -0.00664 0.32968 D33 0.31660 0.00000 0.00218 0.00000 0.00218 0.31878 D34 -2.81066 -0.00022 -0.00451 0.00000 -0.00451 -2.81517 D35 3.13984 0.00022 0.00379 0.00000 0.00379 -3.13955 D36 -0.00549 0.00047 0.01106 0.00000 0.01106 0.00557 D37 3.13865 -0.00019 -0.00400 0.00000 -0.00400 3.13466 D38 0.08597 0.00000 0.00544 0.00000 0.00544 0.09141 D39 0.00073 -0.00043 -0.01113 0.00000 -0.01113 -0.01040 D40 -3.05195 -0.00025 -0.00169 0.00000 -0.00169 -3.05365 D41 -3.10306 0.00052 0.00983 0.00000 0.00983 -3.09324 D42 0.07250 -0.00022 -0.00787 0.00000 -0.00787 0.06463 D43 3.12718 0.00006 0.00226 0.00000 0.00226 3.12944 D44 0.16308 -0.00001 -0.00128 0.00000 -0.00128 0.16180 D45 -0.02704 0.00020 0.00810 0.00000 0.00810 -0.01893 D46 -2.99114 0.00013 0.00457 0.00000 0.00457 -2.98657 D47 -3.13666 -0.00007 -0.00088 0.00000 -0.00088 -3.13754 D48 0.01782 -0.00021 -0.00681 0.00000 -0.00681 0.01101 D49 0.00821 -0.00034 -0.00695 0.00000 -0.00695 0.00126 D50 -3.13478 -0.00025 -0.00493 0.00000 -0.00493 -3.13971 D51 -0.00770 0.00006 0.00037 0.00000 0.00037 -0.00733 D52 3.13605 0.00007 0.00179 0.00000 0.00179 3.13784 D53 3.13512 -0.00001 -0.00141 0.00000 -0.00141 3.13371 D54 -0.00431 -0.00001 0.00000 0.00000 0.00000 -0.00431 D55 -3.13716 -0.00007 -0.00127 0.00000 -0.00127 -3.13843 D56 0.00245 -0.00005 -0.00094 0.00000 -0.00094 0.00151 D57 0.00291 0.00002 0.00092 0.00000 0.00092 0.00383 D58 -3.14066 0.00005 0.00125 0.00000 0.00125 -3.13941 D59 0.00424 0.00019 0.00601 0.00000 0.00601 0.01025 D60 3.05822 -0.00005 -0.00449 0.00000 -0.00449 3.05373 D61 -3.13985 0.00019 0.00439 0.00000 0.00439 -3.13546 D62 -0.08587 -0.00005 -0.00611 0.00000 -0.00611 -0.09197 D63 0.00268 -0.00002 -0.00116 0.00000 -0.00116 0.00152 D64 -3.14000 -0.00001 -0.00062 0.00000 -0.00062 -3.14062 D65 -3.13606 -0.00001 0.00071 0.00000 0.00071 -3.13535 D66 0.00445 -0.00001 0.00125 0.00000 0.00125 0.00570 D67 0.02367 -0.00024 -0.00587 0.00000 -0.00587 0.01780 D68 -3.12403 -0.00017 -0.00379 0.00000 -0.00379 -3.12782 D69 2.98684 -0.00005 -0.00165 0.00000 -0.00165 2.98518 D70 -0.16086 0.00002 0.00042 0.00000 0.00042 -0.16044 D71 -0.01379 0.00004 0.00185 0.00000 0.00185 -0.01194 D72 3.12811 0.00006 0.00171 0.00000 0.00171 3.12982 D73 3.13311 -0.00002 0.00005 0.00000 0.00005 3.13315 D74 -0.00818 0.00000 -0.00009 0.00000 -0.00009 -0.00827 D75 -3.13210 -0.00005 -0.00114 0.00000 -0.00114 -3.13324 D76 0.00884 -0.00003 -0.00085 0.00000 -0.00085 0.00799 D77 0.00249 0.00003 0.00123 0.00000 0.00123 0.00372 D78 -3.13975 0.00005 0.00152 0.00000 0.00152 -3.13823 D79 -0.00211 0.00012 0.00300 0.00000 0.00300 0.00089 D80 3.13913 0.00009 0.00315 0.00000 0.00315 -3.14090 D81 0.00726 -0.00002 -0.00042 0.00000 -0.00042 0.00684 D82 -3.13787 -0.00001 0.00016 0.00000 0.00016 -3.13771 D83 -3.13395 0.00001 -0.00059 0.00000 -0.00059 -3.13454 D84 0.00410 0.00001 0.00000 0.00000 0.00000 0.00410 D85 -0.00018 -0.00002 -0.00068 0.00000 -0.00068 -0.00086 D86 3.14054 0.00001 -0.00028 0.00000 -0.00028 3.14026 D87 -3.13976 -0.00004 -0.00101 0.00000 -0.00101 -3.14077 D88 0.00096 -0.00001 -0.00062 0.00000 -0.00062 0.00035 D89 -0.00141 -0.00001 -0.00052 0.00000 -0.00052 -0.00193 D90 3.14069 0.00002 0.00055 0.00000 0.00055 3.14123 D91 3.14105 -0.00004 -0.00091 0.00000 -0.00091 3.14014 D92 -0.00004 -0.00001 0.00015 0.00000 0.00015 0.00011 D93 0.00016 0.00003 0.00141 0.00000 0.00141 0.00157 D94 -3.14036 0.00002 0.00087 0.00000 0.00087 -3.13948 D95 3.14125 0.00000 0.00034 0.00000 0.00034 3.14159 D96 0.00073 -0.00001 -0.00019 0.00000 -0.00019 0.00054 D97 0.00383 -0.00006 -0.00192 0.00000 -0.00192 0.00191 D98 -3.14103 0.00000 -0.00019 0.00000 -0.00019 -3.14122 D99 -3.13712 -0.00008 -0.00221 0.00000 -0.00221 -3.13933 D100 0.00121 -0.00001 -0.00048 0.00000 -0.00048 0.00073 D101 -0.00458 0.00005 0.00150 0.00000 0.00150 -0.00308 D102 3.13784 0.00005 0.00143 0.00000 0.00143 3.13926 D103 3.14027 -0.00001 -0.00023 0.00000 -0.00023 3.14005 D104 -0.00049 -0.00001 -0.00030 0.00000 -0.00030 -0.00079 D105 -0.00115 -0.00002 -0.00028 0.00000 -0.00028 -0.00143 D106 -3.13915 -0.00002 -0.00087 0.00000 -0.00087 -3.14002 D107 3.13962 -0.00002 -0.00021 0.00000 -0.00021 3.13941 D108 0.00162 -0.00002 -0.00080 0.00000 -0.00080 0.00082 D109 0.01667 -0.00028 -0.00840 0.00000 -0.00840 0.00828 D110 -3.12628 -0.00020 -0.00555 0.00000 -0.00555 -3.13182 D111 3.12578 0.00042 0.00851 0.00000 0.00851 3.13428 D112 -0.01717 0.00050 0.01136 0.00000 0.01136 -0.00581 D113 3.13574 0.00017 0.00411 0.00000 0.00411 3.13984 D114 -0.01025 0.00028 0.00686 0.00000 0.00686 -0.00339 D115 -0.00451 0.00009 0.00128 0.00000 0.00128 -0.00323 D116 3.13269 0.00020 0.00403 0.00000 0.00403 3.13672 D117 -3.13406 -0.00020 -0.00507 0.00000 -0.00507 -3.13913 D118 0.00433 -0.00008 -0.00270 0.00000 -0.00270 0.00163 D119 0.00621 -0.00012 -0.00228 0.00000 -0.00228 0.00393 D120 -3.13859 0.00000 0.00008 0.00000 0.00008 -3.13850 D121 0.00057 -0.00002 0.00003 0.00000 0.00003 0.00060 D122 3.14119 0.00002 0.00098 0.00000 0.00098 -3.14102 D123 -3.13681 -0.00012 -0.00259 0.00000 -0.00259 -3.13940 D124 0.00380 -0.00007 -0.00165 0.00000 -0.00165 0.00216 D125 -0.00484 0.00017 0.00242 0.00000 0.00242 -0.00242 D126 3.13238 0.00029 0.00516 0.00000 0.00516 3.13754 D127 0.00189 -0.00001 -0.00043 0.00000 -0.00043 0.00146 D128 -3.14144 0.00001 0.00029 0.00000 0.00029 -3.14115 D129 -3.13869 -0.00006 -0.00141 0.00000 -0.00141 -3.14010 D130 0.00117 -0.00003 -0.00069 0.00000 -0.00069 0.00048 D131 -0.00031 -0.00002 -0.00052 0.00000 -0.00052 -0.00082 D132 -3.14156 -0.00004 -0.00135 0.00000 -0.00135 3.14028 D133 -3.14016 -0.00004 -0.00124 0.00000 -0.00124 -3.14139 D134 0.00178 -0.00006 -0.00207 0.00000 -0.00207 -0.00029 D135 -0.00380 0.00008 0.00189 0.00000 0.00189 -0.00192 D136 3.14105 -0.00004 -0.00052 0.00000 -0.00052 3.14053 D137 3.13745 0.00011 0.00272 0.00000 0.00272 3.14017 D138 -0.00089 -0.00002 0.00031 0.00000 0.00031 -0.00057 Item Value Threshold Converged? Maximum Force 0.014617 0.000450 NO RMS Force 0.002224 0.000300 NO Maximum Displacement 0.122745 0.001800 NO RMS Displacement 0.029723 0.001200 NO Predicted change in Energy=-2.254667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409465 0.583933 0.008015 2 6 0 -1.352936 -0.815555 -0.037068 3 6 0 -0.107432 -1.451334 -0.124501 4 6 0 1.077943 -0.705948 -0.122816 5 6 0 1.009369 0.693495 -0.089560 6 6 0 -0.233497 1.342025 -0.032540 7 6 0 -2.609133 -1.574401 -0.008152 8 7 0 2.293305 -1.412698 -0.199418 9 6 0 -0.332694 2.806411 -0.018304 10 7 0 -3.807633 -1.043689 -0.132356 11 6 0 -4.691559 -2.103431 -0.045663 12 6 0 -3.987424 -3.319308 0.140078 13 7 0 -2.655990 -2.949519 0.151299 14 7 0 0.705820 3.630181 -0.422611 15 6 0 0.266569 4.935141 -0.294888 16 6 0 -1.048972 4.817656 0.219066 17 7 0 -1.387996 3.485874 0.377389 18 6 0 -6.091492 -2.113949 -0.115328 19 6 0 -6.741444 -3.336425 0.007334 20 6 0 -6.023673 -4.535773 0.195378 21 6 0 -4.633190 -4.550637 0.264409 22 6 0 0.862515 6.168722 -0.561826 23 6 0 0.099248 7.301964 -0.293387 24 6 0 -1.208753 7.205237 0.224285 25 6 0 -1.796113 5.972897 0.486437 26 6 0 3.347502 -1.001732 0.427802 27 6 0 4.624433 -1.674789 0.320384 28 6 0 4.782863 -2.828956 -0.498820 29 6 0 6.039051 -3.450233 -0.576508 30 6 0 7.114452 -2.942663 0.139951 31 6 0 6.973193 -1.807040 0.953750 32 6 0 5.736972 -1.187963 1.036965 33 8 0 3.764888 -3.345307 -1.200730 34 1 0 -2.369690 1.081899 0.058081 35 1 0 -0.019815 -2.530684 -0.195953 36 1 0 1.931481 1.265761 -0.112986 37 1 0 -1.872941 -3.555643 0.334843 38 1 0 1.553723 3.332124 -0.877848 39 1 0 -6.637440 -1.187567 -0.259389 40 1 0 -7.825466 -3.373866 -0.041609 41 1 0 -6.568201 -5.470690 0.287160 42 1 0 -4.084707 -5.476710 0.407354 43 1 0 1.870193 6.247538 -0.958502 44 1 0 0.522147 8.283283 -0.486059 45 1 0 -1.766107 8.116202 0.420323 46 1 0 -2.802541 5.891944 0.883358 47 1 0 3.309166 -0.123813 1.085878 48 1 0 6.138795 -4.327625 -1.206386 49 1 0 8.079692 -3.435756 0.067880 50 1 0 7.820945 -1.420958 1.509525 51 1 0 5.606445 -0.307903 1.662367 52 1 0 2.964666 -2.780179 -1.019253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941335 0.0815113 0.0443546 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4566779627 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263749 A.U. after 12 cycles Convg = 0.8409D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164402 0.000051745 -0.000364670 2 6 -0.000029685 -0.000003188 0.000278460 3 6 -0.000275381 0.000042517 -0.000063181 4 6 -0.000008077 0.000021931 -0.000143006 5 6 0.000144059 -0.000007794 0.000125102 6 6 -0.000178580 -0.000007103 0.000237428 7 6 0.000183007 -0.000064729 0.000216233 8 7 0.000020030 -0.000063724 0.000051642 9 6 -0.000043490 0.000091572 -0.000155492 10 7 -0.000246209 -0.000007862 0.000024156 11 6 0.000163523 0.000009581 -0.000218092 12 6 0.000109148 -0.000150848 0.000069766 13 7 -0.000000946 0.000172126 -0.000265502 14 7 0.000016975 -0.000049120 -0.000004538 15 6 -0.000025274 -0.000021169 0.000022346 16 6 0.000083870 0.000023421 -0.000130654 17 7 -0.000011433 -0.000081561 0.000119428 18 6 -0.000011528 0.000045175 0.000028377 19 6 -0.000014639 0.000020715 -0.000023426 20 6 0.000031974 -0.000043206 0.000014311 21 6 -0.000037726 0.000050923 -0.000004654 22 6 -0.000010274 0.000003244 -0.000001114 23 6 -0.000023885 -0.000002065 0.000017393 24 6 -0.000012342 0.000008282 -0.000067784 25 6 -0.000007047 0.000012136 0.000067758 26 6 0.000009266 0.000028113 0.000044324 27 6 0.000040866 -0.000007045 0.000027542 28 6 -0.000085623 -0.000025780 -0.000011204 29 6 -0.000040654 -0.000027378 0.000000392 30 6 0.000005268 0.000021355 -0.000006318 31 6 0.000018670 -0.000010219 0.000014290 32 6 -0.000030401 -0.000011432 0.000007761 33 8 -0.000021984 0.000044171 -0.000084735 34 1 -0.000015749 -0.000012236 0.000045706 35 1 0.000060565 -0.000072724 0.000009282 36 1 -0.000033881 0.000008177 0.000035544 37 1 -0.000063070 -0.000004078 0.000101356 38 1 -0.000018804 0.000022898 -0.000031152 39 1 0.000001797 -0.000009931 0.000004860 40 1 0.000009072 -0.000002127 0.000000548 41 1 0.000006208 0.000004707 -0.000002764 42 1 -0.000012393 -0.000002158 0.000000735 43 1 -0.000005748 -0.000004748 -0.000012282 44 1 0.000015701 -0.000000945 0.000007639 45 1 0.000008570 -0.000011388 0.000006824 46 1 0.000004210 -0.000006300 0.000007871 47 1 -0.000012587 -0.000041923 -0.000029282 48 1 0.000000448 -0.000000493 -0.000006694 49 1 -0.000006318 -0.000003140 -0.000003598 50 1 -0.000003956 0.000005374 0.000009901 51 1 -0.000000270 -0.000005485 0.000002682 52 1 0.000190325 0.000073739 0.000030487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364670 RMS 0.000081909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000256248 RMS 0.000051512 Search for a local minimum. Step number 63 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 ITU= 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 1 ITU= -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00100 0.00151 0.00189 0.00683 Eigenvalues --- 0.00990 0.01090 0.01515 0.01698 0.01749 Eigenvalues --- 0.01766 0.01839 0.01847 0.01893 0.01920 Eigenvalues --- 0.01929 0.01939 0.01954 0.01979 0.01995 Eigenvalues --- 0.02018 0.02024 0.02028 0.02034 0.02048 Eigenvalues --- 0.02057 0.02067 0.02072 0.02080 0.02087 Eigenvalues --- 0.02100 0.02107 0.02113 0.02115 0.02126 Eigenvalues --- 0.02136 0.02153 0.02160 0.02168 0.02214 Eigenvalues --- 0.02221 0.02235 0.02286 0.02369 0.02802 Eigenvalues --- 0.03214 0.03491 0.03941 0.07157 0.12974 Eigenvalues --- 0.13324 0.13887 0.15154 0.15267 0.15695 Eigenvalues --- 0.15895 0.15903 0.15985 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16014 0.16032 0.19134 0.20586 0.21412 Eigenvalues --- 0.21868 0.21971 0.22320 0.22397 0.22568 Eigenvalues --- 0.22639 0.23044 0.23162 0.23366 0.23671 Eigenvalues --- 0.23999 0.24181 0.24374 0.24504 0.24554 Eigenvalues --- 0.24754 0.24964 0.25731 0.26137 0.27419 Eigenvalues --- 0.28616 0.28797 0.31421 0.33342 0.33386 Eigenvalues --- 0.33391 0.33404 0.33412 0.33432 0.33453 Eigenvalues --- 0.33477 0.33534 0.33553 0.33591 0.33627 Eigenvalues --- 0.33651 0.33795 0.34046 0.34158 0.35410 Eigenvalues --- 0.35690 0.37336 0.38037 0.38345 0.39389 Eigenvalues --- 0.39581 0.40592 0.40666 0.40769 0.40944 Eigenvalues --- 0.41356 0.41544 0.41927 0.42075 0.42216 Eigenvalues --- 0.42697 0.43308 0.43813 0.43988 0.44588 Eigenvalues --- 0.44717 0.45316 0.45355 0.45882 0.46379 Eigenvalues --- 0.46530 0.47269 0.47438 0.47470 0.48276 Eigenvalues --- 0.48588 0.48993 0.49618 0.50380 0.52494 Eigenvalues --- 0.56746 0.58401 0.59174 0.70377 0.77329 RFO step: Lambda=-4.35237945D-06 EMin= 4.40026484D-04 Quartic linear search produced a step of -0.67268. Iteration 1 RMS(Cart)= 0.00780536 RMS(Int)= 0.00002075 Iteration 2 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64818 0.00014 -0.00003 0.00036 0.00034 2.64851 R2 2.64511 -0.00021 -0.00001 -0.00038 -0.00039 2.64472 R3 2.04624 -0.00001 0.00001 -0.00002 -0.00001 2.04623 R4 2.64774 -0.00013 0.00005 -0.00027 -0.00021 2.64752 R5 2.77392 -0.00013 0.00001 -0.00031 -0.00031 2.77361 R6 2.64610 0.00011 0.00000 0.00025 0.00025 2.64635 R7 2.05083 0.00002 -0.00001 0.00002 0.00001 2.05084 R8 2.64848 -0.00007 0.00004 -0.00022 -0.00018 2.64830 R9 2.66074 0.00010 0.00006 0.00033 0.00039 2.66113 R10 2.65139 0.00011 -0.00010 0.00029 0.00019 2.65158 R11 2.05131 -0.00005 0.00001 -0.00012 -0.00011 2.05121 R12 2.77376 0.00015 -0.00010 0.00045 0.00035 2.77411 R13 2.48805 0.00013 -0.00005 0.00034 0.00029 2.48834 R14 2.61750 -0.00013 0.00003 -0.00034 -0.00031 2.61719 R15 2.44472 0.00008 0.00006 0.00005 0.00011 2.44483 R16 2.61887 0.00005 -0.00003 0.00019 0.00016 2.61903 R17 2.48691 -0.00007 -0.00003 -0.00013 -0.00016 2.48676 R18 2.61295 -0.00022 -0.00004 -0.00043 -0.00046 2.61248 R19 2.67826 0.00005 0.00000 0.00010 0.00010 2.67836 R20 2.64884 0.00001 -0.00002 0.00011 0.00009 2.64893 R21 2.61137 -0.00008 -0.00008 -0.00017 -0.00025 2.61112 R22 2.63794 0.00001 0.00000 0.00005 0.00005 2.63799 R23 1.90313 0.00002 -0.00003 0.00000 -0.00002 1.90311 R24 2.61314 0.00003 -0.00005 0.00008 0.00003 2.61317 R25 1.90386 -0.00004 0.00005 -0.00004 0.00000 1.90387 R26 2.67822 -0.00004 0.00003 -0.00015 -0.00012 2.67810 R27 2.63759 0.00000 0.00000 0.00002 0.00002 2.63761 R28 2.61415 0.00005 -0.00002 0.00007 0.00005 2.61419 R29 2.64851 -0.00003 -0.00001 -0.00005 -0.00006 2.64845 R30 2.62660 -0.00002 0.00001 -0.00005 -0.00003 2.62657 R31 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R32 2.66511 0.00000 0.00000 0.00006 0.00006 2.66517 R33 2.05181 -0.00001 0.00000 -0.00001 -0.00002 2.05180 R34 2.63102 -0.00004 -0.00001 -0.00010 -0.00011 2.63091 R35 2.05190 -0.00001 0.00000 0.00000 0.00000 2.05191 R36 2.05179 -0.00001 0.00000 0.00000 0.00001 2.05180 R37 2.63132 0.00000 -0.00002 0.00001 -0.00001 2.63131 R38 2.05188 0.00000 0.00000 0.00001 0.00001 2.05189 R39 2.66458 0.00000 0.00002 0.00001 0.00003 2.66461 R40 2.05186 0.00000 0.00000 0.00001 0.00001 2.05187 R41 2.62691 0.00003 0.00001 0.00006 0.00007 2.62697 R42 2.05184 -0.00001 0.00000 -0.00003 -0.00003 2.05181 R43 2.05016 -0.00001 0.00000 0.00000 0.00000 2.05016 R44 2.73528 0.00004 0.00002 0.00012 0.00014 2.73541 R45 2.07464 0.00000 -0.00001 -0.00004 -0.00005 2.07459 R46 2.69131 -0.00011 -0.00004 -0.00008 -0.00012 2.69120 R47 2.66460 -0.00003 -0.00001 -0.00001 -0.00003 2.66458 R48 2.65238 -0.00005 -0.00003 -0.00003 -0.00006 2.65231 R49 2.53221 -0.00021 -0.00011 -0.00021 -0.00031 2.53190 R50 2.62354 0.00001 -0.00001 0.00001 0.00000 2.62354 R51 2.04973 -0.00001 0.00000 -0.00001 0.00000 2.04973 R52 2.65361 0.00000 0.00001 0.00000 0.00000 2.65361 R53 2.05279 -0.00001 0.00000 -0.00001 -0.00001 2.05278 R54 2.61740 0.00003 0.00001 0.00004 0.00004 2.61745 R55 2.04984 0.00000 0.00000 0.00001 0.00001 2.04984 R56 2.05509 0.00000 0.00000 -0.00001 -0.00001 2.05508 R57 1.88278 -0.00015 -0.00005 -0.00022 -0.00027 1.88251 A1 2.10140 0.00003 -0.00001 0.00007 0.00006 2.10146 A2 2.09039 -0.00007 0.00001 -0.00037 -0.00036 2.09003 A3 2.09127 0.00003 0.00000 0.00029 0.00029 2.09156 A4 2.08406 -0.00002 0.00001 -0.00022 -0.00021 2.08385 A5 2.07273 -0.00009 -0.00001 -0.00002 -0.00003 2.07270 A6 2.12631 0.00012 0.00000 0.00023 0.00023 2.12655 A7 2.10702 -0.00001 -0.00002 0.00018 0.00016 2.10718 A8 2.12606 0.00007 -0.00004 0.00024 0.00020 2.12626 A9 2.05010 -0.00006 0.00006 -0.00042 -0.00036 2.04974 A10 2.08305 0.00001 -0.00002 -0.00005 -0.00007 2.08298 A11 2.05268 0.00003 0.00001 -0.00041 -0.00041 2.05228 A12 2.14687 -0.00004 0.00001 0.00044 0.00046 2.14733 A13 2.10116 -0.00003 0.00002 -0.00010 -0.00009 2.10108 A14 2.07640 0.00000 -0.00001 0.00001 0.00000 2.07639 A15 2.10562 0.00003 0.00000 0.00009 0.00009 2.10570 A16 2.08869 0.00001 0.00003 0.00009 0.00011 2.08881 A17 2.07519 -0.00020 0.00002 -0.00078 -0.00075 2.07443 A18 2.11930 0.00019 -0.00005 0.00069 0.00064 2.11994 A19 2.17580 -0.00014 -0.00001 -0.00018 -0.00019 2.17561 A20 2.14652 0.00012 -0.00001 0.00027 0.00026 2.14678 A21 1.96085 0.00002 0.00002 -0.00008 -0.00006 1.96079 A22 2.11479 -0.00010 0.00002 0.00028 0.00031 2.11509 A23 2.14071 0.00015 -0.00004 0.00058 0.00053 2.14124 A24 2.17999 -0.00014 -0.00001 -0.00057 -0.00058 2.17941 A25 1.96247 -0.00001 0.00005 0.00000 0.00005 1.96252 A26 1.84115 -0.00003 -0.00003 -0.00002 -0.00005 1.84109 A27 1.92637 0.00003 0.00002 0.00007 0.00009 1.92646 A28 2.26672 0.00000 -0.00002 0.00008 0.00006 2.26679 A29 2.09010 -0.00002 -0.00001 -0.00015 -0.00015 2.08994 A30 1.82366 0.00000 0.00000 -0.00008 -0.00008 1.82358 A31 2.13954 -0.00001 0.00001 0.00005 0.00006 2.13960 A32 2.31997 0.00000 0.00000 0.00003 0.00003 2.32000 A33 1.87269 -0.00002 -0.00001 0.00014 0.00012 1.87281 A34 2.20456 0.00012 -0.00003 0.00038 0.00035 2.20491 A35 2.20133 -0.00010 0.00004 -0.00055 -0.00051 2.20081 A36 1.87126 -0.00001 -0.00002 -0.00013 -0.00015 1.87111 A37 2.19771 0.00002 0.00002 0.00021 0.00023 2.19793 A38 2.19970 -0.00002 0.00000 -0.00029 -0.00029 2.19941 A39 1.82360 0.00001 -0.00001 0.00012 0.00011 1.82372 A40 2.31959 0.00003 0.00000 0.00009 0.00009 2.31969 A41 2.13998 -0.00004 0.00001 -0.00021 -0.00021 2.13978 A42 1.92708 -0.00001 0.00001 -0.00007 -0.00005 1.92703 A43 2.08942 0.00005 0.00000 0.00024 0.00023 2.08965 A44 2.26668 -0.00004 -0.00001 -0.00017 -0.00018 2.26650 A45 1.84016 0.00003 -0.00004 0.00008 0.00003 1.84020 A46 2.05922 0.00002 0.00000 0.00008 0.00008 2.05930 A47 2.09761 -0.00001 0.00000 -0.00006 -0.00006 2.09755 A48 2.12635 -0.00001 0.00000 -0.00002 -0.00002 2.12633 A49 2.11967 0.00000 0.00000 0.00000 0.00001 2.11968 A50 2.08657 0.00000 0.00000 0.00002 0.00002 2.08659 A51 2.07694 0.00000 0.00000 -0.00002 -0.00002 2.07692 A52 2.12231 0.00001 0.00000 -0.00001 -0.00001 2.12230 A53 2.08090 0.00000 0.00000 0.00002 0.00002 2.08092 A54 2.07998 -0.00001 0.00000 -0.00001 -0.00001 2.07997 A55 2.03552 0.00001 0.00000 0.00002 0.00002 2.03554 A56 2.12985 0.00001 0.00000 0.00003 0.00003 2.12988 A57 2.11781 -0.00002 0.00000 -0.00005 -0.00005 2.11776 A58 2.03575 0.00001 0.00000 0.00006 0.00005 2.03580 A59 2.12972 0.00001 0.00000 0.00005 0.00005 2.12977 A60 2.11772 -0.00002 0.00000 -0.00011 -0.00011 2.11762 A61 2.12167 0.00002 0.00000 0.00011 0.00012 2.12179 A62 2.08041 -0.00003 0.00000 -0.00016 -0.00017 2.08024 A63 2.08110 0.00001 0.00000 0.00005 0.00005 2.08115 A64 2.12000 -0.00004 0.00000 -0.00018 -0.00017 2.11982 A65 2.07705 0.00001 0.00000 0.00005 0.00004 2.07709 A66 2.08614 0.00003 0.00000 0.00013 0.00013 2.08627 A67 2.05952 0.00000 0.00000 -0.00002 -0.00002 2.05950 A68 2.09766 -0.00001 0.00000 -0.00005 -0.00005 2.09761 A69 2.12600 0.00001 0.00001 0.00006 0.00007 2.12607 A70 2.13552 0.00006 0.00002 0.00026 0.00028 2.13580 A71 2.11320 -0.00006 -0.00001 -0.00008 -0.00010 2.11310 A72 2.03435 0.00000 -0.00001 -0.00015 -0.00016 2.03420 A73 2.11491 -0.00007 -0.00001 -0.00001 -0.00002 2.11489 A74 2.09186 0.00008 0.00002 0.00007 0.00008 2.09194 A75 2.07641 -0.00001 -0.00001 -0.00005 -0.00006 2.07635 A76 2.08302 0.00006 0.00003 0.00009 0.00012 2.08314 A77 2.12831 -0.00014 -0.00004 -0.00019 -0.00024 2.12807 A78 2.07186 0.00008 0.00002 0.00010 0.00012 2.07197 A79 2.09772 -0.00003 -0.00001 -0.00003 -0.00004 2.09768 A80 2.06292 0.00002 0.00001 0.00005 0.00006 2.06297 A81 2.12255 0.00002 0.00000 -0.00002 -0.00002 2.12254 A82 2.11393 -0.00001 0.00000 -0.00003 -0.00003 2.11389 A83 2.08070 0.00000 0.00000 0.00002 0.00002 2.08072 A84 2.08855 0.00001 0.00000 0.00001 0.00001 2.08857 A85 2.07838 0.00000 0.00000 0.00002 0.00001 2.07840 A86 2.10152 0.00000 0.00000 -0.00002 -0.00002 2.10150 A87 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A88 2.11691 -0.00001 -0.00001 0.00001 0.00000 2.11691 A89 2.06798 0.00001 0.00000 0.00004 0.00005 2.06803 A90 2.09830 0.00001 0.00000 -0.00005 -0.00005 2.09825 A91 1.87149 -0.00026 -0.00006 -0.00042 -0.00048 1.87101 D1 -0.00103 0.00000 0.00000 -0.00020 -0.00020 -0.00123 D2 -3.12923 0.00001 0.00000 0.00017 0.00017 -3.12906 D3 3.12293 -0.00001 0.00000 -0.00053 -0.00052 3.12241 D4 -0.00527 -0.00001 0.00000 -0.00016 -0.00016 -0.00543 D5 -0.02407 -0.00002 -0.00001 -0.00035 -0.00035 -0.02442 D6 3.11433 -0.00002 0.00000 -0.00015 -0.00015 3.11418 D7 3.13517 0.00000 -0.00001 -0.00001 -0.00002 3.13514 D8 -0.00962 0.00000 0.00000 0.00018 0.00018 -0.00944 D9 0.03681 0.00001 0.00000 0.00077 0.00077 0.03758 D10 -3.10450 0.00003 -0.00001 0.00344 0.00344 -3.10106 D11 -3.11860 0.00000 0.00001 0.00038 0.00039 -3.11821 D12 0.02327 0.00002 0.00000 0.00306 0.00305 0.02633 D13 0.17623 0.00001 0.00003 0.00944 0.00947 0.18570 D14 -2.96925 0.00003 0.00000 0.01062 0.01062 -2.95864 D15 -2.95163 0.00002 0.00002 0.00983 0.00985 -2.94178 D16 0.18607 0.00004 -0.00001 0.01101 0.01100 0.19707 D17 -0.04682 -0.00001 0.00000 -0.00077 -0.00077 -0.04760 D18 3.13029 -0.00001 -0.00001 -0.00024 -0.00025 3.13004 D19 3.09450 -0.00003 0.00000 -0.00333 -0.00333 3.09117 D20 -0.01157 -0.00003 0.00000 -0.00280 -0.00280 -0.01438 D21 0.02125 0.00000 0.00000 0.00021 0.00020 0.02145 D22 -3.11574 0.00000 -0.00001 0.00079 0.00078 -3.11496 D23 3.12531 0.00000 0.00000 -0.00038 -0.00037 3.12494 D24 -0.01167 0.00001 -0.00001 0.00021 0.00020 -0.01147 D25 -2.52743 -0.00002 -0.00005 -0.00599 -0.00603 -2.53346 D26 0.65108 -0.00002 -0.00005 -0.00542 -0.00547 0.64561 D27 0.01388 0.00001 0.00001 0.00034 0.00035 0.01423 D28 -3.12444 0.00002 0.00000 0.00014 0.00014 -3.12429 D29 -3.13240 0.00001 0.00002 -0.00025 -0.00023 -3.13263 D30 0.01247 0.00001 0.00001 -0.00045 -0.00044 0.01203 D31 -2.81956 0.00002 0.00000 -0.00253 -0.00253 -2.82209 D32 0.32968 -0.00002 -0.00003 -0.00404 -0.00407 0.32561 D33 0.31878 0.00002 0.00001 -0.00233 -0.00232 0.31646 D34 -2.81517 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-0.00050 -0.00049 3.13734 D53 3.13371 0.00003 -0.00001 0.00048 0.00047 3.13419 D54 -0.00431 0.00000 0.00000 -0.00040 -0.00040 -0.00470 D55 -3.13843 -0.00002 0.00000 0.00018 0.00017 -3.13826 D56 0.00151 0.00000 0.00000 0.00023 0.00022 0.00173 D57 0.00383 -0.00001 0.00000 0.00005 0.00005 0.00389 D58 -3.13941 0.00000 0.00000 0.00010 0.00010 -3.13931 D59 0.01025 -0.00005 0.00002 -0.00115 -0.00112 0.00913 D60 3.05373 0.00000 -0.00002 -0.00150 -0.00152 3.05221 D61 -3.13546 -0.00002 0.00002 -0.00014 -0.00012 -3.13558 D62 -0.09197 0.00003 -0.00002 -0.00049 -0.00051 -0.09249 D63 0.00152 0.00001 0.00000 0.00058 0.00058 0.00210 D64 -3.14062 0.00001 0.00000 0.00024 0.00023 -3.14039 D65 -3.13535 -0.00002 0.00000 -0.00058 -0.00057 -3.13592 D66 0.00570 -0.00003 0.00000 -0.00092 -0.00092 0.00478 D67 0.01780 0.00000 -0.00002 0.00032 0.00029 0.01810 D68 -3.12782 0.00000 -0.00001 0.00005 0.00004 -3.12779 D69 2.98518 0.00001 -0.00001 -0.00091 -0.00092 2.98426 D70 -0.16044 0.00000 0.00000 -0.00118 -0.00118 -0.16162 D71 -0.01194 -0.00002 0.00001 -0.00074 -0.00073 -0.01268 D72 3.12982 0.00000 0.00001 -0.00024 -0.00023 3.12959 D73 3.13315 -0.00001 0.00000 -0.00051 -0.00051 3.13264 D74 -0.00827 0.00000 0.00000 0.00000 -0.00001 -0.00827 D75 -3.13324 0.00000 0.00000 0.00030 0.00029 -3.13295 D76 0.00799 0.00000 0.00000 0.00040 0.00039 0.00839 D77 0.00372 0.00000 0.00000 -0.00001 -0.00001 0.00371 D78 -3.13823 0.00000 0.00001 0.00009 0.00010 -3.13813 D79 0.00089 0.00002 0.00001 0.00088 0.00089 0.00178 D80 -3.14090 0.00000 0.00001 0.00030 0.00032 -3.14059 D81 0.00684 0.00000 0.00000 0.00006 0.00006 0.00690 D82 -3.13771 -0.00001 0.00000 -0.00017 -0.00016 -3.13787 D83 -3.13454 0.00002 0.00000 0.00068 0.00068 -3.13386 D84 0.00410 0.00001 0.00000 0.00045 0.00045 0.00455 D85 -0.00086 0.00000 0.00000 0.00008 0.00008 -0.00079 D86 3.14026 0.00001 0.00000 0.00004 0.00003 3.14029 D87 -3.14077 -0.00001 0.00000 0.00003 0.00003 -3.14075 D88 0.00035 -0.00001 0.00000 -0.00001 -0.00001 0.00033 D89 -0.00193 0.00001 0.00000 0.00013 0.00012 -0.00180 D90 3.14123 0.00000 0.00000 -0.00011 -0.00011 3.14112 D91 3.14014 0.00001 0.00000 0.00017 0.00016 3.14030 D92 0.00011 -0.00001 0.00000 -0.00007 -0.00007 0.00004 D93 0.00157 -0.00002 0.00001 -0.00044 -0.00044 0.00113 D94 -3.13948 -0.00001 0.00000 -0.00010 -0.00010 -3.13958 D95 3.14159 0.00000 0.00000 -0.00021 -0.00020 3.14139 D96 0.00054 0.00000 0.00000 0.00014 0.00014 0.00068 D97 0.00191 0.00000 -0.00001 -0.00003 -0.00004 0.00187 D98 -3.14122 0.00000 0.00000 -0.00002 -0.00002 -3.14124 D99 -3.13933 0.00000 -0.00001 -0.00013 -0.00014 -3.13947 D100 0.00073 0.00000 0.00000 -0.00012 -0.00012 0.00061 D101 -0.00308 0.00000 0.00001 0.00009 0.00010 -0.00298 D102 3.13926 0.00000 0.00001 0.00024 0.00024 3.13951 D103 3.14005 0.00000 0.00000 0.00008 0.00008 3.14012 D104 -0.00079 0.00001 0.00000 0.00022 0.00022 -0.00057 D105 -0.00143 0.00000 0.00000 -0.00010 -0.00010 -0.00154 D106 -3.14002 0.00001 0.00000 0.00013 0.00012 -3.13989 D107 3.13941 0.00000 0.00000 -0.00025 -0.00025 3.13915 D108 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00079 D109 0.00828 -0.00001 -0.00003 -0.00093 -0.00097 0.00731 D110 -3.13182 -0.00001 -0.00002 -0.00071 -0.00073 -3.13255 D111 3.13428 0.00002 0.00003 0.00105 0.00108 3.13536 D112 -0.00581 0.00002 0.00004 0.00127 0.00132 -0.00450 D113 3.13984 -0.00001 0.00002 0.00010 0.00011 3.13996 D114 -0.00339 -0.00001 0.00003 0.00032 0.00034 -0.00305 D115 -0.00323 -0.00001 0.00001 -0.00013 -0.00012 -0.00335 D116 3.13672 -0.00001 0.00002 0.00009 0.00011 3.13683 D117 -3.13913 0.00000 -0.00002 -0.00047 -0.00049 -3.13962 D118 0.00163 0.00000 -0.00001 -0.00015 -0.00016 0.00147 D119 0.00393 0.00000 -0.00001 -0.00025 -0.00026 0.00366 D120 -3.13850 0.00000 0.00000 0.00007 0.00007 -3.13843 D121 0.00060 0.00001 0.00000 0.00035 0.00035 0.00096 D122 -3.14102 0.00000 0.00000 0.00026 0.00026 -3.14076 D123 -3.13940 0.00002 -0.00001 0.00014 0.00013 -3.13927 D124 0.00216 0.00001 -0.00001 0.00004 0.00004 0.00220 D125 -0.00242 -0.00002 0.00001 -0.00001 0.00000 -0.00242 D126 3.13754 -0.00003 0.00002 0.00022 0.00024 3.13777 D127 0.00146 -0.00001 0.00000 -0.00021 -0.00021 0.00125 D128 -3.14115 0.00000 0.00000 -0.00015 -0.00015 -3.14130 D129 -3.14010 0.00000 -0.00001 -0.00011 -0.00011 -3.14021 D130 0.00048 0.00000 0.00000 -0.00005 -0.00005 0.00042 D131 -0.00082 0.00000 0.00000 -0.00017 -0.00018 -0.00100 D132 3.14028 0.00000 -0.00001 -0.00025 -0.00025 3.14003 D133 -3.14139 0.00000 0.00000 -0.00023 -0.00024 3.14155 D134 -0.00029 0.00000 -0.00001 -0.00030 -0.00031 -0.00060 D135 -0.00192 0.00001 0.00001 0.00040 0.00041 -0.00150 D136 3.14053 0.00000 0.00000 0.00008 0.00008 3.14060 D137 3.14017 0.00001 0.00001 0.00048 0.00049 3.14065 D138 -0.00057 0.00000 0.00000 0.00015 0.00015 -0.00042 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.050439 0.001800 NO RMS Displacement 0.007807 0.001200 NO Predicted change in Energy=-1.799266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410352 0.578424 0.009181 2 6 0 -1.348618 -0.821011 -0.036254 3 6 0 -0.100725 -1.451823 -0.123788 4 6 0 1.081980 -0.701965 -0.120947 5 6 0 1.008087 0.697101 -0.087350 6 6 0 -0.237409 1.340839 -0.030887 7 6 0 -2.601891 -1.584392 -0.008051 8 7 0 2.299893 -1.404736 -0.197466 9 6 0 -0.343250 2.804943 -0.016441 10 7 0 -3.801777 -1.059030 -0.142801 11 6 0 -4.682050 -2.121220 -0.052887 12 6 0 -3.974536 -3.333010 0.146631 13 7 0 -2.644740 -2.958054 0.163206 14 7 0 0.692336 3.634163 -0.417387 15 6 0 0.245514 4.936749 -0.291531 16 6 0 -1.070967 4.812380 0.218206 17 7 0 -1.403609 3.478787 0.375045 18 6 0 -6.081556 -2.137692 -0.130533 19 6 0 -6.727639 -3.361572 -0.001799 20 6 0 -6.006500 -4.556675 0.200119 21 6 0 -4.616467 -4.565694 0.277528 22 6 0 0.835525 6.173573 -0.556695 23 6 0 0.065243 7.302666 -0.290848 24 6 0 -1.243906 7.199032 0.222604 25 6 0 -1.825304 5.963474 0.483075 26 6 0 3.354414 -0.987411 0.425114 27 6 0 4.633677 -1.656083 0.317078 28 6 0 4.794014 -2.813669 -0.496803 29 6 0 6.052224 -3.430661 -0.575314 30 6 0 7.127809 -2.915774 0.135624 31 6 0 6.984706 -1.776753 0.944337 32 6 0 5.746516 -1.161624 1.027918 33 8 0 3.775890 -3.336931 -1.193043 34 1 0 -2.372608 1.072479 0.058836 35 1 0 -0.008771 -2.530582 -0.198685 36 1 0 1.927970 1.272843 -0.110612 37 1 0 -1.860968 -3.559843 0.357540 38 1 0 1.543020 3.340827 -0.870501 39 1 0 -6.630126 -1.214580 -0.285233 40 1 0 -7.811201 -3.403520 -0.056725 41 1 0 -6.548055 -5.492871 0.296374 42 1 0 -4.065421 -5.488519 0.431238 43 1 0 1.843984 6.257946 -0.950241 44 1 0 0.483569 8.286182 -0.482335 45 1 0 -1.806853 8.106997 0.416497 46 1 0 -2.832587 5.876943 0.876639 47 1 0 3.315125 -0.105777 1.078107 48 1 0 6.153395 -4.310655 -1.201322 49 1 0 8.094636 -3.405679 0.063140 50 1 0 7.832566 -1.385067 1.496019 51 1 0 5.614630 -0.278997 1.649396 52 1 0 2.974621 -2.773499 -1.011691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941593 0.0814911 0.0443469 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4269172637 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263830 A.U. after 10 cycles Convg = 0.5410D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018331 0.000040547 -0.000090119 2 6 0.000051784 -0.000000072 0.000087129 3 6 -0.000132277 -0.000011433 0.000010774 4 6 0.000043574 -0.000016063 -0.000026326 5 6 0.000067049 -0.000008075 0.000040909 6 6 -0.000032257 0.000018526 0.000060301 7 6 0.000006908 0.000076537 0.000055786 8 7 -0.000014915 -0.000012155 0.000033245 9 6 -0.000002674 -0.000069514 -0.000013327 10 7 -0.000048104 -0.000119496 -0.000013530 11 6 0.000017809 0.000039352 -0.000063064 12 6 -0.000016104 -0.000043557 0.000041104 13 7 0.000085041 0.000013611 -0.000113144 14 7 -0.000030050 -0.000036070 0.000020171 15 6 0.000010066 0.000010725 -0.000031735 16 6 0.000011869 -0.000021661 -0.000071921 17 7 0.000023260 0.000059581 0.000033170 18 6 -0.000003677 0.000035977 0.000015004 19 6 0.000000799 0.000015304 -0.000011653 20 6 -0.000004559 -0.000022474 -0.000000445 21 6 0.000003679 0.000022692 -0.000005121 22 6 0.000007822 0.000002222 0.000014798 23 6 -0.000024388 -0.000005594 -0.000006539 24 6 0.000009245 0.000002861 -0.000014626 25 6 -0.000006764 -0.000011821 0.000016204 26 6 0.000027472 -0.000110475 -0.000082939 27 6 -0.000022225 0.000053621 0.000006654 28 6 -0.000002455 -0.000018887 -0.000022497 29 6 -0.000002396 -0.000012501 0.000012532 30 6 0.000000255 0.000019414 -0.000009322 31 6 0.000007490 -0.000016755 0.000000588 32 6 -0.000016422 0.000027161 0.000023158 33 8 -0.000018020 -0.000010198 0.000002818 34 1 0.000005771 -0.000008165 0.000009400 35 1 -0.000009581 0.000020955 0.000039841 36 1 -0.000019786 0.000012076 -0.000016894 37 1 0.000033591 -0.000013539 0.000060161 38 1 -0.000018530 0.000045385 -0.000005975 39 1 -0.000000911 -0.000006326 0.000003018 40 1 0.000003341 -0.000004999 -0.000001681 41 1 0.000003650 0.000001277 -0.000005277 42 1 -0.000006726 -0.000000264 -0.000003659 43 1 -0.000006047 0.000000868 -0.000006386 44 1 0.000003478 -0.000000864 0.000004655 45 1 0.000005925 0.000000854 0.000003866 46 1 0.000005731 -0.000004865 0.000004517 47 1 -0.000009018 0.000045902 0.000020446 48 1 -0.000005416 -0.000000001 -0.000004957 49 1 -0.000004304 0.000000033 -0.000001138 50 1 -0.000003400 -0.000005422 0.000000396 51 1 -0.000002711 -0.000001065 -0.000000140 52 1 0.000009775 0.000026832 0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132277 RMS 0.000033552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107645 RMS 0.000021645 Search for a local minimum. Step number 64 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 63 64 DE= -8.09D-07 DEPred=-1.80D-06 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.48D-02 DXMaxT set to 5.99D-02 ITU= 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 1 ITU= 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00017 0.00095 0.00199 0.00392 0.00875 Eigenvalues --- 0.00936 0.01216 0.01506 0.01711 0.01746 Eigenvalues --- 0.01788 0.01834 0.01859 0.01898 0.01921 Eigenvalues --- 0.01932 0.01949 0.01968 0.01996 0.02005 Eigenvalues --- 0.02017 0.02024 0.02029 0.02036 0.02048 Eigenvalues --- 0.02058 0.02068 0.02074 0.02080 0.02091 Eigenvalues --- 0.02101 0.02108 0.02113 0.02115 0.02124 Eigenvalues --- 0.02137 0.02153 0.02160 0.02170 0.02216 Eigenvalues --- 0.02221 0.02247 0.02324 0.02415 0.02982 Eigenvalues --- 0.03492 0.03593 0.04053 0.07165 0.13001 Eigenvalues --- 0.13237 0.14107 0.15096 0.15252 0.15742 Eigenvalues --- 0.15875 0.15909 0.15984 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16006 Eigenvalues --- 0.16014 0.16033 0.19120 0.20530 0.21581 Eigenvalues --- 0.21862 0.21971 0.22385 0.22405 0.22609 Eigenvalues --- 0.22698 0.23120 0.23144 0.23351 0.23688 Eigenvalues --- 0.24011 0.24157 0.24375 0.24566 0.24619 Eigenvalues --- 0.24717 0.24975 0.25908 0.26053 0.27318 Eigenvalues --- 0.28333 0.28768 0.31542 0.33354 0.33387 Eigenvalues --- 0.33390 0.33405 0.33412 0.33432 0.33456 Eigenvalues --- 0.33469 0.33535 0.33562 0.33592 0.33627 Eigenvalues --- 0.33650 0.33792 0.34071 0.34162 0.35321 Eigenvalues --- 0.35969 0.37202 0.37982 0.38314 0.39310 Eigenvalues --- 0.39588 0.40615 0.40662 0.40769 0.41123 Eigenvalues --- 0.41387 0.41525 0.41953 0.41960 0.42384 Eigenvalues --- 0.42696 0.43317 0.43807 0.43974 0.44582 Eigenvalues --- 0.44756 0.45162 0.45454 0.45879 0.46373 Eigenvalues --- 0.46527 0.47255 0.47432 0.47469 0.48157 Eigenvalues --- 0.48562 0.48886 0.49673 0.50426 0.52433 Eigenvalues --- 0.56738 0.57913 0.58866 0.70269 0.77834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 RFO step: Lambda=-4.47705801D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83118 0.16882 Iteration 1 RMS(Cart)= 0.04347738 RMS(Int)= 0.00091906 Iteration 2 RMS(Cart)= 0.00141206 RMS(Int)= 0.00001463 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00001462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001462 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64851 0.00004 -0.00006 0.00100 0.00095 2.64946 R2 2.64472 -0.00005 0.00007 -0.00052 -0.00045 2.64427 R3 2.04623 -0.00001 0.00000 -0.00030 -0.00030 2.04593 R4 2.64752 -0.00011 0.00004 -0.00198 -0.00195 2.64557 R5 2.77361 -0.00009 0.00005 0.00022 0.00027 2.77388 R6 2.64635 0.00005 -0.00004 0.00035 0.00031 2.64666 R7 2.05084 0.00004 0.00000 0.00078 0.00078 2.05162 R8 2.64830 0.00001 0.00003 -0.00067 -0.00064 2.64766 R9 2.66113 -0.00006 -0.00007 0.00097 0.00090 2.66204 R10 2.65158 0.00003 -0.00003 0.00081 0.00078 2.65236 R11 2.05121 -0.00001 0.00002 0.00006 0.00007 2.05128 R12 2.77411 0.00005 -0.00006 0.00030 0.00025 2.77436 R13 2.48834 0.00003 -0.00005 0.00077 0.00071 2.48905 R14 2.61719 -0.00006 0.00005 -0.00108 -0.00101 2.61619 R15 2.44483 -0.00002 -0.00002 0.00010 0.00008 2.44491 R16 2.61903 -0.00001 -0.00003 -0.00026 -0.00028 2.61874 R17 2.48676 0.00000 0.00003 0.00024 0.00027 2.48703 R18 2.61248 -0.00004 0.00008 -0.00034 -0.00028 2.61220 R19 2.67836 0.00004 -0.00002 -0.00058 -0.00061 2.67776 R20 2.64893 0.00000 -0.00002 0.00029 0.00027 2.64920 R21 2.61112 0.00004 0.00004 0.00050 0.00056 2.61168 R22 2.63799 0.00000 -0.00001 0.00016 0.00015 2.63814 R23 1.90311 0.00006 0.00000 0.00052 0.00053 1.90364 R24 2.61317 0.00003 -0.00001 -0.00071 -0.00072 2.61245 R25 1.90387 -0.00004 0.00000 -0.00024 -0.00024 1.90363 R26 2.67810 -0.00002 0.00002 -0.00006 -0.00004 2.67805 R27 2.63761 0.00000 0.00000 0.00011 0.00011 2.63772 R28 2.61419 0.00005 -0.00001 0.00065 0.00064 2.61484 R29 2.64845 -0.00002 0.00001 0.00014 0.00015 2.64860 R30 2.62657 -0.00002 0.00001 -0.00022 -0.00021 2.62636 R31 2.05015 0.00000 0.00000 -0.00007 -0.00006 2.05009 R32 2.66517 -0.00001 -0.00001 0.00008 0.00008 2.66525 R33 2.05180 0.00000 0.00000 -0.00010 -0.00010 2.05170 R34 2.63091 0.00000 0.00002 -0.00040 -0.00038 2.63053 R35 2.05191 -0.00001 0.00000 -0.00010 -0.00010 2.05180 R36 2.05180 -0.00001 0.00000 0.00000 -0.00001 2.05179 R37 2.63131 0.00001 0.00000 -0.00014 -0.00014 2.63117 R38 2.05189 -0.00001 0.00000 0.00000 0.00000 2.05189 R39 2.66461 -0.00001 0.00000 -0.00012 -0.00012 2.66449 R40 2.05187 0.00000 0.00000 -0.00009 -0.00009 2.05178 R41 2.62697 0.00000 -0.00001 0.00015 0.00014 2.62711 R42 2.05181 -0.00001 0.00000 -0.00009 -0.00009 2.05173 R43 2.05016 -0.00001 0.00000 -0.00009 -0.00009 2.05007 R44 2.73541 -0.00005 -0.00002 -0.00017 -0.00019 2.73522 R45 2.07459 0.00001 0.00001 -0.00006 -0.00005 2.07454 R46 2.69120 -0.00002 0.00002 -0.00039 -0.00037 2.69083 R47 2.66458 -0.00002 0.00000 -0.00017 -0.00016 2.66441 R48 2.65231 -0.00001 0.00001 -0.00005 -0.00004 2.65227 R49 2.53190 0.00000 0.00005 -0.00012 -0.00006 2.53183 R50 2.62354 0.00001 0.00000 -0.00019 -0.00019 2.62335 R51 2.04973 0.00000 0.00000 -0.00002 -0.00002 2.04971 R52 2.65361 0.00000 0.00000 0.00027 0.00027 2.65388 R53 2.05278 0.00000 0.00000 -0.00017 -0.00016 2.05262 R54 2.61745 0.00000 -0.00001 -0.00015 -0.00015 2.61729 R55 2.04984 -0.00001 0.00000 -0.00007 -0.00007 2.04977 R56 2.05508 0.00000 0.00000 -0.00018 -0.00018 2.05490 R57 1.88251 0.00000 0.00005 -0.00052 -0.00047 1.88204 A1 2.10146 0.00000 -0.00001 0.00045 0.00043 2.10189 A2 2.09003 0.00000 0.00006 -0.00066 -0.00060 2.08942 A3 2.09156 0.00001 -0.00005 0.00010 0.00004 2.09159 A4 2.08385 0.00004 0.00004 0.00088 0.00091 2.08476 A5 2.07270 0.00001 0.00000 0.00019 0.00019 2.07290 A6 2.12655 -0.00006 -0.00004 -0.00111 -0.00115 2.12539 A7 2.10718 -0.00004 -0.00003 -0.00124 -0.00127 2.10591 A8 2.12626 0.00001 -0.00003 0.00025 0.00022 2.12648 A9 2.04974 0.00003 0.00006 0.00099 0.00105 2.05079 A10 2.08298 0.00002 0.00001 0.00101 0.00102 2.08400 A11 2.05228 -0.00001 0.00007 0.00114 0.00121 2.05349 A12 2.14733 -0.00001 -0.00008 -0.00220 -0.00228 2.14505 A13 2.10108 -0.00002 0.00001 0.00019 0.00021 2.10128 A14 2.07639 0.00003 0.00000 -0.00153 -0.00153 2.07486 A15 2.10570 -0.00002 -0.00001 0.00132 0.00130 2.10700 A16 2.08881 -0.00001 -0.00002 -0.00126 -0.00129 2.08752 A17 2.07443 -0.00004 0.00013 0.00107 0.00119 2.07562 A18 2.11994 0.00005 -0.00011 0.00017 0.00005 2.11999 A19 2.17561 0.00000 0.00003 -0.00030 -0.00032 2.17529 A20 2.14678 -0.00006 -0.00004 -0.00015 -0.00026 2.14652 A21 1.96079 0.00006 0.00001 0.00041 0.00035 1.96114 A22 2.11509 -0.00006 -0.00005 -0.00292 -0.00298 2.11212 A23 2.14124 0.00003 -0.00009 -0.00066 -0.00076 2.14048 A24 2.17941 -0.00001 0.00010 0.00117 0.00126 2.18067 A25 1.96252 -0.00003 -0.00001 -0.00048 -0.00049 1.96203 A26 1.84109 -0.00003 0.00001 -0.00044 -0.00048 1.84061 A27 1.92646 0.00001 -0.00002 0.00012 0.00008 1.92653 A28 2.26679 0.00000 -0.00001 0.00014 0.00015 2.26694 A29 2.08994 -0.00001 0.00003 -0.00027 -0.00023 2.08971 A30 1.82358 0.00000 0.00001 0.00022 0.00024 1.82381 A31 2.13960 -0.00001 -0.00001 0.00002 0.00000 2.13961 A32 2.32000 0.00001 0.00000 -0.00026 -0.00026 2.31974 A33 1.87281 -0.00004 -0.00002 -0.00046 -0.00056 1.87224 A34 2.20491 0.00004 -0.00006 0.00151 0.00132 2.20623 A35 2.20081 0.00000 0.00009 -0.00352 -0.00354 2.19727 A36 1.87111 0.00003 0.00003 0.00070 0.00073 1.87184 A37 2.19793 -0.00002 -0.00004 -0.00006 -0.00010 2.19784 A38 2.19941 -0.00001 0.00005 -0.00057 -0.00052 2.19889 A39 1.82372 -0.00001 -0.00002 -0.00009 -0.00011 1.82361 A40 2.31969 0.00002 -0.00002 0.00039 0.00037 2.32006 A41 2.13978 -0.00001 0.00004 -0.00030 -0.00026 2.13951 A42 1.92703 -0.00001 0.00001 -0.00020 -0.00020 1.92683 A43 2.08965 0.00001 -0.00004 0.00001 -0.00003 2.08962 A44 2.26650 0.00000 0.00003 0.00019 0.00022 2.26672 A45 1.84020 0.00002 -0.00001 0.00005 0.00004 1.84024 A46 2.05930 0.00001 -0.00001 0.00029 0.00027 2.05957 A47 2.09755 0.00000 0.00001 0.00018 0.00019 2.09774 A48 2.12633 -0.00001 0.00000 -0.00047 -0.00046 2.12587 A49 2.11968 0.00000 0.00000 -0.00013 -0.00014 2.11954 A50 2.08659 0.00000 0.00000 -0.00015 -0.00015 2.08644 A51 2.07692 0.00000 0.00000 0.00028 0.00029 2.07720 A52 2.12230 0.00001 0.00000 -0.00018 -0.00017 2.12213 A53 2.08092 0.00000 0.00000 0.00032 0.00032 2.08124 A54 2.07997 0.00000 0.00000 -0.00015 -0.00015 2.07982 A55 2.03554 0.00000 0.00000 0.00027 0.00027 2.03581 A56 2.12988 0.00000 0.00000 -0.00026 -0.00026 2.12962 A57 2.11776 -0.00001 0.00001 -0.00001 0.00000 2.11776 A58 2.03580 0.00000 -0.00001 0.00032 0.00031 2.03611 A59 2.12977 0.00001 -0.00001 0.00011 0.00011 2.12987 A60 2.11762 -0.00001 0.00002 -0.00043 -0.00042 2.11720 A61 2.12179 0.00000 -0.00002 0.00000 -0.00002 2.12177 A62 2.08024 -0.00001 0.00003 -0.00014 -0.00011 2.08013 A63 2.08115 0.00000 -0.00001 0.00014 0.00013 2.08128 A64 2.11982 -0.00001 0.00003 -0.00021 -0.00018 2.11964 A65 2.07709 0.00000 -0.00001 0.00016 0.00015 2.07724 A66 2.08627 0.00001 -0.00002 0.00005 0.00002 2.08630 A67 2.05950 0.00000 0.00000 0.00017 0.00017 2.05967 A68 2.09761 0.00000 0.00001 -0.00017 -0.00016 2.09745 A69 2.12607 0.00001 -0.00001 -0.00001 -0.00002 2.12605 A70 2.13580 -0.00006 -0.00005 0.00084 0.00079 2.13659 A71 2.11310 0.00003 0.00002 -0.00106 -0.00105 2.11205 A72 2.03420 0.00002 0.00003 0.00018 0.00021 2.03441 A73 2.11489 -0.00007 0.00000 0.00000 0.00000 2.11489 A74 2.09194 0.00005 -0.00001 -0.00046 -0.00047 2.09147 A75 2.07635 0.00002 0.00001 0.00046 0.00047 2.07682 A76 2.08314 0.00000 -0.00002 -0.00014 -0.00016 2.08298 A77 2.12807 -0.00003 0.00004 0.00048 0.00052 2.12859 A78 2.07197 0.00003 -0.00002 -0.00034 -0.00036 2.07161 A79 2.09768 -0.00002 0.00001 -0.00002 -0.00002 2.09766 A80 2.06297 0.00000 -0.00001 0.00027 0.00027 2.06324 A81 2.12254 0.00001 0.00000 -0.00025 -0.00025 2.12229 A82 2.11389 0.00001 0.00001 -0.00003 -0.00003 2.11387 A83 2.08072 0.00000 0.00000 0.00012 0.00012 2.08084 A84 2.08857 0.00000 0.00000 -0.00009 -0.00009 2.08848 A85 2.07840 0.00000 0.00000 0.00010 0.00010 2.07850 A86 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 A87 2.10329 0.00000 0.00000 -0.00008 -0.00008 2.10321 A88 2.11691 -0.00001 0.00000 -0.00037 -0.00037 2.11654 A89 2.06803 0.00000 -0.00001 0.00042 0.00041 2.06844 A90 2.09825 0.00001 0.00001 -0.00005 -0.00004 2.09821 A91 1.87101 -0.00004 0.00008 0.00072 0.00080 1.87181 D1 -0.00123 0.00000 0.00003 0.00589 0.00593 0.00469 D2 -3.12906 0.00000 -0.00003 0.00932 0.00929 -3.11977 D3 3.12241 -0.00001 0.00009 -0.00147 -0.00138 3.12103 D4 -0.00543 -0.00001 0.00003 0.00196 0.00199 -0.00344 D5 -0.02442 -0.00001 0.00006 -0.00135 -0.00129 -0.02571 D6 3.11418 -0.00002 0.00003 -0.00923 -0.00920 3.10498 D7 3.13514 0.00000 0.00000 0.00603 0.00603 3.14118 D8 -0.00944 0.00000 -0.00003 -0.00186 -0.00188 -0.01132 D9 0.03758 0.00000 -0.00013 -0.00497 -0.00510 0.03248 D10 -3.10106 -0.00001 -0.00058 -0.00377 -0.00435 -3.10541 D11 -3.11821 0.00000 -0.00007 -0.00849 -0.00855 -3.12677 D12 0.02633 -0.00001 -0.00052 -0.00729 -0.00781 0.01852 D13 0.18570 0.00002 -0.00160 0.08753 0.08592 0.27162 D14 -2.95864 0.00000 -0.00179 0.06545 0.06367 -2.89497 D15 -2.94178 0.00002 -0.00166 0.09102 0.08935 -2.85243 D16 0.19707 0.00000 -0.00186 0.06895 0.06710 0.26416 D17 -0.04760 0.00000 0.00013 -0.00054 -0.00041 -0.04800 D18 3.13004 -0.00001 0.00004 0.00091 0.00095 3.13099 D19 3.09117 0.00001 0.00056 -0.00169 -0.00112 3.09005 D20 -0.01438 0.00000 0.00047 -0.00024 0.00023 -0.01414 D21 0.02145 0.00000 -0.00003 0.00517 0.00514 0.02659 D22 -3.11496 0.00000 -0.00013 0.00923 0.00910 -3.10586 D23 3.12494 0.00001 0.00006 0.00372 0.00379 3.12872 D24 -0.01147 0.00001 -0.00003 0.00778 0.00775 -0.00373 D25 -2.53346 0.00005 0.00102 0.00882 0.00984 -2.52362 D26 0.64561 0.00004 0.00092 0.01025 0.01117 0.65678 D27 0.01423 0.00001 -0.00006 -0.00423 -0.00429 0.00994 D28 -3.12429 0.00002 -0.00002 0.00386 0.00384 -3.12046 D29 -3.13263 0.00001 0.00004 -0.00837 -0.00833 -3.14096 D30 0.01203 0.00002 0.00007 -0.00028 -0.00020 0.01182 D31 -2.82209 0.00001 0.00043 0.01212 0.01255 -2.80954 D32 0.32561 0.00002 0.00069 0.00590 0.00659 0.33219 D33 0.31646 0.00000 0.00039 0.00409 0.00448 0.32094 D34 -2.81903 0.00001 0.00065 -0.00213 -0.00149 -2.82052 D35 -3.13983 0.00002 0.00005 -0.00025 -0.00019 -3.14002 D36 0.00425 0.00003 0.00022 0.01976 0.01999 0.02425 D37 3.13523 -0.00001 -0.00010 -0.00076 -0.00086 3.13437 D38 0.09244 -0.00001 -0.00017 0.02557 0.02543 0.11787 D39 -0.00881 -0.00002 -0.00027 -0.02039 -0.02066 -0.02947 D40 -3.05160 -0.00002 -0.00035 0.00594 0.00563 -3.04596 D41 -3.09284 -0.00004 -0.00007 -0.00069 -0.00076 -3.09360 D42 0.06289 0.00004 0.00029 0.00277 0.00307 0.06596 D43 3.12833 -0.00001 0.00019 -0.00490 -0.00471 3.12362 D44 0.16197 -0.00001 -0.00003 -0.00526 -0.00529 0.15668 D45 -0.01868 -0.00001 -0.00004 0.00063 0.00059 -0.01809 D46 -2.98504 -0.00002 -0.00026 0.00026 0.00000 -2.98503 D47 -3.13684 0.00001 -0.00012 0.00297 0.00286 -3.13398 D48 0.01031 0.00002 0.00012 -0.00269 -0.00257 0.00774 D49 0.00182 -0.00003 -0.00009 -0.01192 -0.01201 -0.01019 D50 -3.13926 -0.00002 -0.00008 -0.00872 -0.00879 3.13513 D51 -0.00695 0.00002 -0.00006 -0.00005 -0.00011 -0.00706 D52 3.13734 0.00001 0.00008 0.00430 0.00440 -3.14144 D53 3.13419 0.00001 -0.00008 -0.00287 -0.00295 3.13123 D54 -0.00470 0.00000 0.00007 0.00148 0.00156 -0.00315 D55 -3.13826 -0.00002 -0.00003 -0.00310 -0.00314 -3.14140 D56 0.00173 -0.00001 -0.00004 -0.00191 -0.00195 -0.00022 D57 0.00389 -0.00001 -0.00001 0.00035 0.00034 0.00422 D58 -3.13931 0.00001 -0.00002 0.00154 0.00152 -3.13779 D59 0.00913 0.00000 0.00019 0.01151 0.01170 0.02083 D60 3.05221 0.00000 0.00026 -0.01437 -0.01407 3.03814 D61 -3.13558 0.00001 0.00002 0.00650 0.00652 -3.12906 D62 -0.09249 0.00001 0.00009 -0.01938 -0.01925 -0.11174 D63 0.00210 0.00000 -0.00010 -0.00150 -0.00160 0.00049 D64 -3.14039 0.00000 -0.00004 -0.00196 -0.00200 3.14080 D65 -3.13592 -0.00001 0.00010 0.00426 0.00435 -3.13157 D66 0.00478 -0.00001 0.00015 0.00380 0.00396 0.00874 D67 0.01810 0.00000 -0.00005 0.00167 0.00162 0.01972 D68 -3.12779 0.00001 -0.00001 0.00234 0.00233 -3.12545 D69 2.98426 0.00001 0.00015 0.00210 0.00226 2.98652 D70 -0.16162 0.00001 0.00020 0.00277 0.00297 -0.15865 D71 -0.01268 0.00001 0.00012 -0.00336 -0.00324 -0.01592 D72 3.12959 0.00000 0.00004 -0.00036 -0.00032 3.12927 D73 3.13264 0.00001 0.00009 -0.00395 -0.00386 3.12878 D74 -0.00827 0.00000 0.00000 -0.00094 -0.00094 -0.00921 D75 -3.13295 -0.00001 -0.00005 -0.00177 -0.00182 -3.13477 D76 0.00839 0.00000 -0.00007 -0.00079 -0.00085 0.00753 D77 0.00371 0.00000 0.00000 -0.00100 -0.00100 0.00271 D78 -3.13813 0.00000 -0.00002 -0.00002 -0.00003 -3.13817 D79 0.00178 -0.00002 -0.00015 0.00375 0.00360 0.00538 D80 -3.14059 -0.00001 -0.00005 0.00035 0.00030 -3.14029 D81 0.00690 0.00000 -0.00001 0.00133 0.00132 0.00822 D82 -3.13787 0.00000 0.00003 -0.00097 -0.00094 -3.13881 D83 -3.13386 -0.00001 -0.00011 0.00500 0.00488 -3.12898 D84 0.00455 0.00000 -0.00008 0.00270 0.00263 0.00718 D85 -0.00079 0.00000 -0.00001 -0.00208 -0.00209 -0.00288 D86 3.14029 0.00001 -0.00001 0.00099 0.00098 3.14127 D87 -3.14075 -0.00001 0.00000 -0.00329 -0.00330 3.13914 D88 0.00033 0.00000 0.00000 -0.00022 -0.00022 0.00011 D89 -0.00180 0.00001 -0.00002 0.00209 0.00207 0.00026 D90 3.14112 0.00000 0.00002 0.00243 0.00245 -3.13961 D91 3.14030 0.00000 -0.00003 -0.00096 -0.00099 3.13931 D92 0.00004 -0.00001 0.00001 -0.00062 -0.00060 -0.00056 D93 0.00113 -0.00001 0.00007 -0.00025 -0.00018 0.00095 D94 -3.13958 -0.00001 0.00002 0.00020 0.00021 -3.13937 D95 3.14139 0.00000 0.00003 -0.00060 -0.00056 3.14082 D96 0.00068 0.00000 -0.00002 -0.00015 -0.00017 0.00051 D97 0.00187 0.00000 0.00001 0.00256 0.00257 0.00443 D98 -3.14124 0.00000 0.00000 0.00102 0.00103 -3.14021 D99 -3.13947 0.00000 0.00002 0.00158 0.00161 -3.13786 D100 0.00061 0.00000 0.00002 0.00005 0.00007 0.00068 D101 -0.00298 0.00000 -0.00002 -0.00224 -0.00226 -0.00524 D102 3.13951 0.00000 -0.00004 -0.00069 -0.00073 3.13878 D103 3.14012 0.00000 -0.00001 -0.00070 -0.00072 3.13941 D104 -0.00057 0.00000 -0.00004 0.00084 0.00081 0.00024 D105 -0.00154 0.00000 0.00002 0.00020 0.00022 -0.00132 D106 -3.13989 0.00000 -0.00002 0.00254 0.00252 -3.13738 D107 3.13915 0.00000 0.00004 -0.00136 -0.00131 3.13784 D108 0.00079 0.00000 0.00000 0.00098 0.00099 0.00178 D109 0.00731 0.00005 0.00016 0.00398 0.00415 0.01145 D110 -3.13255 0.00005 0.00012 0.00261 0.00274 -3.12982 D111 3.13536 -0.00002 -0.00018 0.00065 0.00047 3.13583 D112 -0.00450 -0.00003 -0.00022 -0.00072 -0.00094 -0.00544 D113 3.13996 -0.00001 -0.00002 -0.00083 -0.00085 3.13910 D114 -0.00305 -0.00002 -0.00006 -0.00078 -0.00084 -0.00388 D115 -0.00335 -0.00001 0.00002 0.00052 0.00054 -0.00281 D116 3.13683 -0.00001 -0.00002 0.00058 0.00056 3.13739 D117 -3.13962 0.00001 0.00008 0.00148 0.00156 -3.13806 D118 0.00147 0.00000 0.00003 0.00106 0.00108 0.00255 D119 0.00366 0.00001 0.00004 0.00014 0.00018 0.00385 D120 -3.13843 0.00000 -0.00001 -0.00028 -0.00029 -3.13873 D121 0.00096 0.00000 -0.00006 -0.00074 -0.00080 0.00016 D122 -3.14076 0.00000 -0.00004 -0.00030 -0.00035 -3.14111 D123 -3.13927 0.00001 -0.00002 -0.00079 -0.00081 -3.14009 D124 0.00220 0.00001 -0.00001 -0.00036 -0.00036 0.00183 D125 -0.00242 -0.00001 0.00000 0.00129 0.00129 -0.00113 D126 3.13777 -0.00002 -0.00004 0.00134 0.00130 3.13908 D127 0.00125 0.00000 0.00004 0.00030 0.00033 0.00159 D128 -3.14130 0.00000 0.00002 0.00045 0.00048 -3.14082 D129 -3.14021 0.00000 0.00002 -0.00015 -0.00013 -3.14035 D130 0.00042 0.00000 0.00001 0.00000 0.00001 0.00043 D131 -0.00100 0.00000 0.00003 0.00036 0.00039 -0.00061 D132 3.14003 0.00000 0.00004 0.00042 0.00046 3.14049 D133 3.14155 0.00000 0.00004 0.00021 0.00025 -3.14138 D134 -0.00060 0.00000 0.00005 0.00027 0.00032 -0.00028 D135 -0.00150 -0.00001 -0.00007 -0.00058 -0.00065 -0.00215 D136 3.14060 0.00000 -0.00001 -0.00015 -0.00016 3.14044 D137 3.14065 -0.00001 -0.00008 -0.00064 -0.00072 3.13994 D138 -0.00042 0.00000 -0.00003 -0.00021 -0.00023 -0.00066 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.340572 0.001800 NO RMS Displacement 0.043765 0.001200 NO Predicted change in Energy=-3.523929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405690 0.586359 0.033656 2 6 0 -1.355528 -0.813678 -0.021831 3 6 0 -0.114564 -1.454715 -0.116773 4 6 0 1.073881 -0.713675 -0.117551 5 6 0 1.012095 0.685554 -0.080605 6 6 0 -0.227574 1.340055 -0.010952 7 6 0 -2.615108 -1.567106 -0.000326 8 7 0 2.287348 -1.424066 -0.202678 9 6 0 -0.320990 2.805145 0.002481 10 7 0 -3.803529 -1.045146 -0.224142 11 6 0 -4.695313 -2.094541 -0.104604 12 6 0 -4.005955 -3.296803 0.190795 13 7 0 -2.674089 -2.930303 0.233878 14 7 0 0.715452 3.624066 -0.416497 15 6 0 0.281245 4.930691 -0.292534 16 6 0 -1.028611 4.820215 0.237020 17 7 0 -1.371055 3.489883 0.403183 18 6 0 -6.091030 -2.107538 -0.235452 19 6 0 -6.751476 -3.318049 -0.062120 20 6 0 -6.047975 -4.504231 0.233267 21 6 0 -4.662241 -4.516620 0.364786 22 6 0 0.876710 6.161199 -0.574654 23 6 0 0.118831 7.298071 -0.306715 24 6 0 -1.182733 7.208398 0.228033 25 6 0 -1.769594 5.979135 0.505853 26 6 0 3.342837 -1.018405 0.426032 27 6 0 4.619405 -1.691309 0.313859 28 6 0 4.777833 -2.837999 -0.515338 29 6 0 6.033868 -3.458816 -0.598022 30 6 0 7.109097 -2.957513 0.122901 31 6 0 6.967680 -1.828753 0.946407 32 6 0 5.731512 -1.210437 1.034918 33 8 0 3.760444 -3.347878 -1.222430 34 1 0 -2.363953 1.087307 0.087812 35 1 0 -0.032203 -2.534391 -0.195498 36 1 0 1.937230 1.252299 -0.115437 37 1 0 -1.906420 -3.524505 0.502922 38 1 0 1.557971 3.321598 -0.878498 39 1 0 -6.626024 -1.192107 -0.464990 40 1 0 -7.832295 -3.356679 -0.157558 41 1 0 -6.599780 -5.430738 0.359706 42 1 0 -4.124567 -5.432563 0.590247 43 1 0 1.879963 6.235311 -0.983283 44 1 0 0.541742 8.276770 -0.512029 45 1 0 -1.735920 8.121964 0.423437 46 1 0 -2.771978 5.903096 0.913700 47 1 0 3.304744 -0.145512 1.090687 48 1 0 6.133990 -4.330681 -1.235453 49 1 0 8.074332 -3.449802 0.046755 50 1 0 7.815366 -1.447380 1.505462 51 1 0 5.601079 -0.335881 1.667842 52 1 0 2.960615 -2.783912 -1.037782 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0942012 0.0813931 0.0443758 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.2997565331 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38256186 A.U. after 12 cycles Convg = 0.4572D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219568 -0.000351161 0.000213207 2 6 -0.000472971 0.000256262 -0.000479992 3 6 0.000654827 0.000367117 0.000569707 4 6 0.000425388 0.000011311 0.000263417 5 6 -0.000117208 0.000007677 -0.000152608 6 6 0.000261585 -0.000488560 0.000142109 7 6 -0.000087885 -0.002607147 -0.000111215 8 7 -0.000131084 -0.000113115 -0.000194527 9 6 -0.000280272 -0.000232692 -0.000186744 10 7 0.000340511 0.002258905 -0.000540278 11 6 -0.000256438 -0.000514398 0.000183979 12 6 -0.000069595 -0.000625310 0.000288297 13 7 -0.000195507 0.001355064 0.000410083 14 7 0.000271841 -0.000057654 0.000159473 15 6 -0.000088156 0.000271416 -0.000224883 16 6 -0.000194884 -0.000317374 0.000105544 17 7 0.000207606 0.000498632 0.000032142 18 6 0.000072943 -0.000135769 -0.000022689 19 6 0.000067387 -0.000166700 0.000094189 20 6 -0.000116253 0.000061395 -0.000045649 21 6 0.000204381 0.000043106 -0.000022478 22 6 0.000069606 -0.000085875 0.000061077 23 6 0.000041854 0.000187000 0.000007505 24 6 -0.000074728 -0.000057643 0.000099535 25 6 -0.000021025 -0.000144370 0.000054875 26 6 -0.000186000 0.000164345 0.000143153 27 6 -0.000118844 -0.000063953 -0.000143327 28 6 0.000068148 -0.000037459 0.000057005 29 6 0.000031040 -0.000042982 0.000048462 30 6 -0.000008873 0.000129863 -0.000155897 31 6 0.000077519 -0.000027193 0.000106918 32 6 0.000089031 -0.000064322 0.000097376 33 8 -0.000071354 -0.000068927 -0.000038715 34 1 -0.000083475 0.000043564 -0.000099222 35 1 -0.000280148 -0.000219675 -0.000211280 36 1 -0.000084890 0.000278731 -0.000114991 37 1 0.000268038 0.000182108 -0.000365368 38 1 0.000075216 -0.000032441 0.000069981 39 1 0.000016315 0.000041327 -0.000052690 40 1 -0.000038764 0.000064659 0.000006919 41 1 -0.000044986 0.000049746 0.000000538 42 1 -0.000013015 0.000003808 0.000018282 43 1 -0.000007673 -0.000024689 0.000022257 44 1 0.000014000 0.000000284 -0.000027581 45 1 -0.000003097 0.000021205 -0.000019289 46 1 -0.000012359 0.000051205 -0.000006452 47 1 0.000063918 -0.000032601 -0.000072947 48 1 -0.000031816 -0.000013339 -0.000005136 49 1 0.000043381 -0.000008296 0.000030904 50 1 0.000021454 0.000019327 0.000013091 51 1 -0.000038748 0.000011887 -0.000050786 52 1 -0.000036376 0.000153697 0.000044721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607147 RMS 0.000352871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000808672 RMS 0.000158180 Search for a local minimum. Step number 65 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 40 39 42 43 41 44 45 47 48 49 50 51 52 53 54 55 56 57 58 60 61 62 59 63 64 65 DE= 7.64D-05 DEPred=-3.52D-06 R=-2.17D+01 Trust test=-2.17D+01 RLast= 1.67D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 -1 ITU= 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00103 0.00179 0.00226 0.00741 0.00833 Eigenvalues --- 0.00864 0.01033 0.01512 0.01666 0.01727 Eigenvalues --- 0.01777 0.01807 0.01851 0.01902 0.01923 Eigenvalues --- 0.01931 0.01939 0.01953 0.01975 0.02007 Eigenvalues --- 0.02019 0.02023 0.02027 0.02038 0.02047 Eigenvalues --- 0.02056 0.02068 0.02076 0.02083 0.02090 Eigenvalues --- 0.02098 0.02105 0.02113 0.02114 0.02120 Eigenvalues --- 0.02135 0.02152 0.02158 0.02170 0.02171 Eigenvalues --- 0.02219 0.02225 0.02270 0.02382 0.03346 Eigenvalues --- 0.03553 0.04044 0.04354 0.07054 0.11962 Eigenvalues --- 0.13289 0.14382 0.15027 0.15258 0.15665 Eigenvalues --- 0.15870 0.15910 0.15988 0.15995 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16037 0.19604 0.20429 0.21409 Eigenvalues --- 0.21860 0.21970 0.22343 0.22424 0.22592 Eigenvalues --- 0.22713 0.23012 0.23112 0.23203 0.23540 Eigenvalues --- 0.23768 0.24049 0.24434 0.24473 0.24601 Eigenvalues --- 0.24728 0.25005 0.25553 0.26269 0.27831 Eigenvalues --- 0.27893 0.28783 0.30669 0.33325 0.33369 Eigenvalues --- 0.33391 0.33405 0.33412 0.33426 0.33451 Eigenvalues --- 0.33461 0.33533 0.33563 0.33592 0.33626 Eigenvalues --- 0.33649 0.33789 0.34071 0.34131 0.35137 Eigenvalues --- 0.36001 0.37097 0.38024 0.38220 0.39532 Eigenvalues --- 0.39668 0.40624 0.40661 0.40774 0.40987 Eigenvalues --- 0.41397 0.41556 0.41953 0.42048 0.42297 Eigenvalues --- 0.42698 0.43305 0.43817 0.43940 0.44566 Eigenvalues --- 0.44777 0.45070 0.45480 0.45885 0.46159 Eigenvalues --- 0.46507 0.47258 0.47440 0.47463 0.48089 Eigenvalues --- 0.48509 0.48853 0.49608 0.50449 0.52396 Eigenvalues --- 0.56693 0.58299 0.58773 0.70086 0.77195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 RFO step: Lambda=-2.75216633D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.03915 0.61891 0.34194 Iteration 1 RMS(Cart)= 0.04141902 RMS(Int)= 0.00084149 Iteration 2 RMS(Cart)= 0.00129867 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64946 -0.00036 -0.00103 0.00063 -0.00040 2.64906 R2 2.64427 0.00006 0.00057 -0.00063 -0.00006 2.64421 R3 2.04593 0.00012 0.00029 -0.00012 0.00017 2.04610 R4 2.64557 0.00050 0.00195 -0.00072 0.00122 2.64679 R5 2.77388 -0.00021 -0.00015 -0.00080 -0.00095 2.77293 R6 2.64666 0.00008 -0.00038 0.00042 0.00003 2.64669 R7 2.05162 -0.00021 -0.00075 0.00032 -0.00043 2.05119 R8 2.64766 0.00021 0.00068 -0.00003 0.00065 2.64831 R9 2.66204 -0.00026 -0.00100 -0.00028 -0.00129 2.66075 R10 2.65236 -0.00010 -0.00082 0.00010 -0.00072 2.65164 R11 2.05128 -0.00003 -0.00003 0.00000 -0.00003 2.05125 R12 2.77436 -0.00015 -0.00036 0.00036 0.00000 2.77436 R13 2.48905 -0.00040 -0.00078 0.00034 -0.00044 2.48861 R14 2.61619 0.00022 0.00108 -0.00048 0.00059 2.61678 R15 2.44491 -0.00004 -0.00012 -0.00004 -0.00016 2.44475 R16 2.61874 0.00006 0.00022 -0.00027 -0.00005 2.61869 R17 2.48703 -0.00014 -0.00021 -0.00016 -0.00036 2.48667 R18 2.61220 0.00036 0.00043 -0.00077 -0.00033 2.61187 R19 2.67776 0.00021 0.00055 0.00036 0.00091 2.67866 R20 2.64920 -0.00009 -0.00029 0.00005 -0.00024 2.64896 R21 2.61168 0.00006 -0.00045 0.00018 -0.00027 2.61141 R22 2.63814 -0.00005 -0.00016 0.00000 -0.00016 2.63798 R23 1.90364 0.00002 -0.00050 0.00017 -0.00032 1.90331 R24 2.61245 0.00020 0.00068 0.00033 0.00101 2.61347 R25 1.90363 0.00010 0.00023 -0.00015 0.00008 1.90371 R26 2.67805 0.00006 0.00008 -0.00008 0.00000 2.67805 R27 2.63772 -0.00005 -0.00011 0.00001 -0.00010 2.63762 R28 2.61484 -0.00020 -0.00064 0.00026 -0.00037 2.61446 R29 2.64860 -0.00010 -0.00012 -0.00016 -0.00029 2.64831 R30 2.62636 0.00008 0.00021 -0.00017 0.00004 2.62640 R31 2.05009 0.00003 0.00006 -0.00003 0.00004 2.05012 R32 2.66525 0.00000 -0.00009 0.00002 -0.00008 2.66517 R33 2.05170 0.00003 0.00010 -0.00002 0.00008 2.05178 R34 2.63053 0.00014 0.00040 0.00000 0.00040 2.63093 R35 2.05180 0.00003 0.00010 -0.00005 0.00005 2.05185 R36 2.05179 0.00001 0.00000 -0.00006 -0.00005 2.05174 R37 2.63117 0.00005 0.00014 0.00002 0.00016 2.63132 R38 2.05189 0.00000 0.00000 -0.00007 -0.00007 2.05181 R39 2.66449 0.00005 0.00011 -0.00006 0.00004 2.66453 R40 2.05178 0.00003 0.00009 -0.00002 0.00007 2.05185 R41 2.62711 -0.00007 -0.00016 -0.00002 -0.00018 2.62693 R42 2.05173 0.00002 0.00009 -0.00005 0.00005 2.05177 R43 2.05007 0.00003 0.00009 -0.00005 0.00003 2.05010 R44 2.73522 0.00002 0.00014 -0.00019 -0.00005 2.73517 R45 2.07454 0.00004 0.00007 0.00004 0.00010 2.07464 R46 2.69083 0.00000 0.00039 0.00017 0.00056 2.69139 R47 2.66441 0.00007 0.00017 -0.00019 -0.00003 2.66438 R48 2.65227 0.00004 0.00006 -0.00015 -0.00009 2.65218 R49 2.53183 0.00004 0.00017 -0.00006 0.00011 2.53194 R50 2.62335 0.00010 0.00018 0.00011 0.00029 2.62364 R51 2.04971 0.00000 0.00002 -0.00002 -0.00001 2.04971 R52 2.65388 -0.00009 -0.00026 -0.00013 -0.00039 2.65349 R53 2.05262 0.00005 0.00016 -0.00003 0.00013 2.05275 R54 2.61729 0.00009 0.00013 0.00007 0.00020 2.61749 R55 2.04977 0.00002 0.00006 -0.00005 0.00001 2.04978 R56 2.05490 0.00005 0.00018 0.00001 0.00018 2.05508 R57 1.88204 0.00003 0.00054 -0.00008 0.00046 1.88250 A1 2.10189 -0.00018 -0.00043 -0.00029 -0.00073 2.10116 A2 2.08942 0.00014 0.00070 -0.00047 0.00023 2.08966 A3 2.09159 0.00005 -0.00014 0.00078 0.00064 2.09223 A4 2.08476 0.00010 -0.00080 0.00002 -0.00079 2.08398 A5 2.07290 0.00020 -0.00018 0.00007 -0.00011 2.07278 A6 2.12539 -0.00030 0.00103 -0.00007 0.00096 2.12635 A7 2.10591 0.00003 0.00117 -0.00004 0.00113 2.10704 A8 2.12648 -0.00028 -0.00028 0.00034 0.00006 2.12654 A9 2.05079 0.00025 -0.00089 -0.00029 -0.00118 2.04961 A10 2.08400 -0.00021 -0.00096 0.00029 -0.00067 2.08333 A11 2.05349 -0.00009 -0.00103 -0.00013 -0.00116 2.05233 A12 2.14505 0.00030 0.00203 -0.00012 0.00192 2.14696 A13 2.10128 0.00001 -0.00017 -0.00066 -0.00083 2.10045 A14 2.07486 0.00016 0.00147 0.00181 0.00327 2.07814 A15 2.10700 -0.00016 -0.00128 -0.00113 -0.00241 2.10459 A16 2.08752 0.00026 0.00120 0.00066 0.00185 2.08938 A17 2.07562 -0.00029 -0.00088 -0.00030 -0.00118 2.07444 A18 2.11999 0.00003 -0.00027 -0.00035 -0.00062 2.11937 A19 2.17529 0.00034 0.00038 -0.00019 0.00018 2.17546 A20 2.14652 -0.00052 0.00016 -0.00013 0.00002 2.14654 A21 1.96114 0.00019 -0.00032 0.00036 0.00003 1.96118 A22 2.11212 0.00038 0.00275 -0.00043 0.00232 2.11444 A23 2.14048 0.00011 0.00054 -0.00036 0.00018 2.14067 A24 2.18067 -0.00030 -0.00101 0.00004 -0.00097 2.17970 A25 1.96203 0.00019 0.00045 0.00032 0.00078 1.96281 A26 1.84061 -0.00009 0.00048 -0.00011 0.00037 1.84098 A27 1.92653 0.00004 -0.00011 0.00004 -0.00007 1.92647 A28 2.26694 -0.00003 -0.00017 -0.00004 -0.00021 2.26673 A29 2.08971 -0.00001 0.00028 0.00000 0.00028 2.08999 A30 1.82381 -0.00012 -0.00020 0.00005 -0.00015 1.82366 A31 2.13961 0.00005 -0.00002 -0.00011 -0.00014 2.13947 A32 2.31974 0.00007 0.00024 0.00008 0.00032 2.32005 A33 1.87224 0.00000 0.00050 -0.00031 0.00019 1.87244 A34 2.20623 -0.00040 -0.00139 0.00065 -0.00073 2.20551 A35 2.19727 0.00044 0.00358 -0.00039 0.00320 2.20047 A36 1.87184 -0.00023 -0.00065 -0.00002 -0.00067 1.87117 A37 2.19784 0.00008 0.00001 0.00003 0.00004 2.19787 A38 2.19889 0.00015 0.00060 0.00125 0.00184 2.20073 A39 1.82361 0.00002 0.00006 -0.00016 -0.00009 1.82352 A40 2.32006 -0.00004 -0.00039 0.00019 -0.00020 2.31986 A41 2.13951 0.00002 0.00032 -0.00003 0.00030 2.13981 A42 1.92683 0.00005 0.00021 0.00018 0.00039 1.92722 A43 2.08962 0.00004 -0.00005 0.00010 0.00005 2.08967 A44 2.26672 -0.00009 -0.00015 -0.00028 -0.00043 2.26629 A45 1.84024 -0.00002 -0.00005 -0.00026 -0.00031 1.83993 A46 2.05957 -0.00003 -0.00029 0.00004 -0.00025 2.05932 A47 2.09774 -0.00003 -0.00016 -0.00004 -0.00021 2.09754 A48 2.12587 0.00005 0.00045 0.00000 0.00045 2.12632 A49 2.11954 0.00005 0.00013 -0.00003 0.00010 2.11964 A50 2.08644 0.00000 0.00014 0.00005 0.00019 2.08662 A51 2.07720 -0.00004 -0.00027 -0.00002 -0.00028 2.07692 A52 2.12213 0.00001 0.00017 0.00012 0.00029 2.12242 A53 2.08124 -0.00003 -0.00031 -0.00010 -0.00042 2.08082 A54 2.07982 0.00003 0.00014 -0.00002 0.00013 2.07995 A55 2.03581 -0.00007 -0.00026 -0.00002 -0.00028 2.03552 A56 2.12962 0.00005 0.00024 0.00010 0.00035 2.12997 A57 2.11776 0.00001 0.00002 -0.00009 -0.00006 2.11770 A58 2.03611 -0.00007 -0.00032 -0.00009 -0.00041 2.03571 A59 2.12987 0.00001 -0.00012 0.00013 0.00001 2.12988 A60 2.11720 0.00006 0.00044 -0.00004 0.00040 2.11760 A61 2.12177 0.00001 -0.00002 0.00009 0.00007 2.12184 A62 2.08013 0.00000 0.00016 -0.00011 0.00005 2.08019 A63 2.08128 -0.00001 -0.00014 0.00002 -0.00012 2.08116 A64 2.11964 0.00002 0.00023 -0.00006 0.00017 2.11981 A65 2.07724 -0.00001 -0.00016 -0.00006 -0.00022 2.07702 A66 2.08630 -0.00001 -0.00007 0.00013 0.00006 2.08635 A67 2.05967 -0.00003 -0.00016 -0.00001 -0.00016 2.05951 A68 2.09745 0.00002 0.00017 -0.00014 0.00003 2.09748 A69 2.12605 0.00001 0.00000 0.00015 0.00014 2.12619 A70 2.13659 -0.00029 -0.00085 -0.00029 -0.00115 2.13545 A71 2.11205 0.00019 0.00104 -0.00007 0.00097 2.11302 A72 2.03441 0.00010 -0.00015 0.00029 0.00015 2.03455 A73 2.11489 -0.00017 0.00001 -0.00022 -0.00021 2.11468 A74 2.09147 0.00023 0.00043 0.00019 0.00062 2.09209 A75 2.07682 -0.00006 -0.00043 0.00003 -0.00040 2.07642 A76 2.08298 0.00004 0.00011 0.00009 0.00020 2.08318 A77 2.12859 -0.00018 -0.00042 -0.00006 -0.00048 2.12811 A78 2.07161 0.00014 0.00031 -0.00003 0.00028 2.07189 A79 2.09766 -0.00002 0.00003 -0.00017 -0.00014 2.09752 A80 2.06324 -0.00003 -0.00027 0.00000 -0.00027 2.06297 A81 2.12229 0.00004 0.00024 0.00017 0.00041 2.12270 A82 2.11387 0.00002 0.00004 0.00009 0.00013 2.11399 A83 2.08084 -0.00002 -0.00012 -0.00015 -0.00026 2.08058 A84 2.08848 0.00000 0.00008 0.00006 0.00014 2.08862 A85 2.07850 -0.00002 -0.00010 0.00006 -0.00005 2.07845 A86 2.10148 0.00000 0.00003 0.00003 0.00005 2.10153 A87 2.10321 0.00002 0.00008 -0.00008 -0.00001 2.10320 A88 2.11654 0.00004 0.00036 -0.00010 0.00026 2.11679 A89 2.06844 -0.00006 -0.00041 0.00002 -0.00039 2.06805 A90 2.09821 0.00002 0.00005 0.00008 0.00013 2.09834 A91 1.87181 -0.00009 -0.00061 -0.00092 -0.00153 1.87028 D1 0.00469 -0.00012 -0.00563 -0.00128 -0.00691 -0.00222 D2 -3.11977 -0.00017 -0.00898 -0.00236 -0.01134 -3.13112 D3 3.12103 0.00002 0.00150 -0.00062 0.00088 3.12191 D4 -0.00344 -0.00003 -0.00185 -0.00170 -0.00355 -0.00699 D5 -0.02571 0.00001 0.00136 -0.00084 0.00052 -0.02519 D6 3.10498 0.00021 0.00890 0.00005 0.00894 3.11392 D7 3.14118 -0.00013 -0.00579 -0.00148 -0.00728 3.13390 D8 -0.01132 0.00006 0.00175 -0.00060 0.00115 -0.01018 D9 0.03248 0.00012 0.00463 0.00169 0.00632 0.03881 D10 -3.10541 0.00015 0.00300 0.00073 0.00374 -3.10168 D11 -3.12677 0.00018 0.00809 0.00280 0.01089 -3.11588 D12 0.01852 0.00020 0.00646 0.00184 0.00830 0.02682 D13 0.27162 -0.00050 -0.08580 0.00486 -0.08093 0.19069 D14 -2.89497 0.00015 -0.06480 0.00667 -0.05813 -2.95310 D15 -2.85243 -0.00056 -0.08922 0.00376 -0.08546 -2.93789 D16 0.26416 0.00010 -0.06823 0.00557 -0.06266 0.20150 D17 -0.04800 0.00000 0.00066 0.00002 0.00067 -0.04733 D18 3.13099 -0.00002 -0.00083 -0.00110 -0.00192 3.12907 D19 3.09005 -0.00003 0.00222 0.00093 0.00315 3.09320 D20 -0.01414 -0.00005 0.00074 -0.00018 0.00056 -0.01359 D21 0.02659 -0.00011 -0.00501 -0.00216 -0.00717 0.01942 D22 -3.10586 -0.00018 -0.00900 -0.00410 -0.01311 -3.11897 D23 3.12872 -0.00009 -0.00351 -0.00099 -0.00450 3.12423 D24 -0.00373 -0.00016 -0.00751 -0.00292 -0.01044 -0.01417 D25 -2.52362 -0.00005 -0.00739 0.00247 -0.00492 -2.52854 D26 0.65678 -0.00006 -0.00886 0.00131 -0.00755 0.64922 D27 0.00994 0.00010 0.00400 0.00258 0.00658 0.01652 D28 -3.12046 -0.00010 -0.00373 0.00167 -0.00207 -3.12253 D29 -3.14096 0.00017 0.00808 0.00456 0.01264 -3.12832 D30 0.01182 -0.00003 0.00035 0.00365 0.00399 0.01582 D31 -2.80954 -0.00018 -0.01119 0.01095 -0.00024 -2.80978 D32 0.33219 -0.00003 -0.00494 0.00900 0.00406 0.33626 D33 0.32094 0.00003 -0.00351 0.01186 0.00835 0.32929 D34 -2.82052 0.00017 0.00275 0.00991 0.01265 -2.80786 D35 -3.14002 -0.00023 0.00028 0.00132 0.00159 -3.13843 D36 0.02425 -0.00081 -0.01876 -0.00032 -0.01909 0.00516 D37 3.13437 0.00021 0.00063 -0.00073 -0.00010 3.13427 D38 0.11787 -0.00017 -0.02479 -0.00029 -0.02509 0.09278 D39 -0.02947 0.00080 0.01931 0.00088 0.02019 -0.00928 D40 -3.04596 0.00042 -0.00611 0.00132 -0.00481 -3.05077 D41 -3.09360 0.00002 0.00059 -0.00414 -0.00355 -3.09715 D42 0.06596 -0.00013 -0.00235 0.00093 -0.00142 0.06454 D43 3.12362 0.00007 0.00490 0.00149 0.00639 3.13001 D44 0.15668 0.00005 0.00502 -0.00609 -0.00106 0.15562 D45 -0.01809 -0.00006 -0.00065 0.00322 0.00257 -0.01552 D46 -2.98503 -0.00008 -0.00053 -0.00436 -0.00488 -2.98992 D47 -3.13398 0.00000 -0.00299 -0.00007 -0.00306 -3.13704 D48 0.00774 0.00014 0.00271 -0.00185 0.00086 0.00860 D49 -0.01019 0.00052 0.01135 -0.00033 0.01102 0.00082 D50 3.13513 0.00038 0.00830 -0.00103 0.00726 -3.14079 D51 -0.00706 -0.00005 -0.00002 0.00085 0.00082 -0.00624 D52 -3.14144 -0.00018 -0.00406 -0.00120 -0.00527 3.13648 D53 3.13123 0.00007 0.00267 0.00147 0.00414 3.13537 D54 -0.00315 -0.00005 -0.00136 -0.00059 -0.00195 -0.00510 D55 -3.14140 0.00015 0.00295 0.00053 0.00349 -3.13791 D56 -0.00022 0.00009 0.00180 0.00095 0.00275 0.00253 D57 0.00422 0.00000 -0.00034 -0.00022 -0.00056 0.00366 D58 -3.13779 -0.00006 -0.00150 0.00020 -0.00130 -3.13909 D59 0.02083 -0.00042 -0.01086 -0.00101 -0.01187 0.00896 D60 3.03814 -0.00012 0.01404 -0.00135 0.01268 3.05082 D61 -3.12906 -0.00028 -0.00622 0.00136 -0.00486 -3.13392 D62 -0.11174 0.00002 0.01868 0.00102 0.01968 -0.09206 D63 0.00049 0.00005 0.00134 0.00113 0.00247 0.00296 D64 3.14080 0.00007 0.00184 0.00069 0.00253 -3.13985 D65 -3.13157 -0.00011 -0.00399 -0.00159 -0.00558 -3.13715 D66 0.00874 -0.00009 -0.00349 -0.00202 -0.00552 0.00322 D67 0.01972 -0.00005 -0.00166 -0.00305 -0.00471 0.01501 D68 -3.12545 -0.00002 -0.00225 -0.00165 -0.00391 -3.12936 D69 2.98652 -0.00003 -0.00185 0.00438 0.00253 2.98905 D70 -0.15865 0.00000 -0.00245 0.00578 0.00333 -0.15532 D71 -0.01592 0.00013 0.00336 0.00206 0.00543 -0.01049 D72 3.12927 0.00004 0.00039 0.00182 0.00220 3.13147 D73 3.12878 0.00010 0.00388 0.00085 0.00474 3.13352 D74 -0.00921 0.00002 0.00091 0.00060 0.00151 -0.00771 D75 -3.13477 0.00000 0.00165 -0.00120 0.00045 -3.13432 D76 0.00753 -0.00002 0.00069 -0.00117 -0.00049 0.00705 D77 0.00271 0.00004 0.00096 0.00040 0.00136 0.00408 D78 -3.13817 0.00001 0.00000 0.00043 0.00043 -3.13774 D79 0.00538 -0.00016 -0.00376 -0.00018 -0.00395 0.00143 D80 -3.14029 -0.00006 -0.00039 0.00010 -0.00029 -3.14058 D81 0.00822 -0.00003 -0.00129 -0.00093 -0.00222 0.00600 D82 -3.13881 0.00004 0.00096 -0.00032 0.00064 -3.13817 D83 -3.12898 -0.00014 -0.00492 -0.00124 -0.00616 -3.13514 D84 0.00718 -0.00007 -0.00268 -0.00062 -0.00330 0.00387 D85 -0.00288 0.00006 0.00198 0.00045 0.00243 -0.00044 D86 3.14127 -0.00005 -0.00095 0.00031 -0.00064 3.14063 D87 3.13914 0.00011 0.00316 0.00003 0.00318 -3.14086 D88 0.00011 0.00001 0.00022 -0.00011 0.00011 0.00022 D89 0.00026 -0.00006 -0.00203 0.00012 -0.00191 -0.00165 D90 -3.13961 -0.00008 -0.00232 -0.00053 -0.00285 3.14073 D91 3.13931 0.00005 0.00089 0.00026 0.00115 3.14046 D92 -0.00056 0.00002 0.00060 -0.00039 0.00021 -0.00035 D93 0.00095 0.00000 0.00032 -0.00089 -0.00057 0.00038 D94 -3.13937 -0.00002 -0.00017 -0.00046 -0.00063 -3.13999 D95 3.14082 0.00003 0.00061 -0.00024 0.00037 3.14120 D96 0.00051 0.00001 0.00012 0.00019 0.00031 0.00082 D97 0.00443 -0.00007 -0.00245 -0.00106 -0.00351 0.00092 D98 -3.14021 -0.00003 -0.00098 -0.00028 -0.00126 -3.14147 D99 -3.13786 -0.00005 -0.00150 -0.00109 -0.00259 -3.14045 D100 0.00068 0.00000 -0.00003 -0.00031 -0.00034 0.00034 D101 -0.00524 0.00005 0.00214 0.00074 0.00287 -0.00237 D102 3.13878 0.00001 0.00062 0.00056 0.00118 3.13995 D103 3.13941 0.00001 0.00066 -0.00004 0.00062 3.14003 D104 0.00024 -0.00003 -0.00085 -0.00022 -0.00107 -0.00084 D105 -0.00132 0.00000 -0.00017 0.00029 0.00012 -0.00120 D106 -3.13738 -0.00007 -0.00246 -0.00033 -0.00279 -3.14017 D107 3.13784 0.00004 0.00135 0.00048 0.00183 3.13967 D108 0.00178 -0.00003 -0.00094 -0.00015 -0.00108 0.00069 D109 0.01145 -0.00014 -0.00365 0.00525 0.00160 0.01305 D110 -3.12982 -0.00014 -0.00238 0.00485 0.00247 -3.12735 D111 3.13583 0.00001 -0.00082 0.00039 -0.00044 3.13540 D112 -0.00544 0.00001 0.00045 -0.00002 0.00043 -0.00500 D113 3.13910 -0.00004 0.00078 -0.00135 -0.00057 3.13853 D114 -0.00388 -0.00008 0.00069 -0.00174 -0.00106 -0.00494 D115 -0.00281 -0.00004 -0.00048 -0.00095 -0.00143 -0.00424 D116 3.13739 -0.00008 -0.00057 -0.00134 -0.00192 3.13547 D117 -3.13806 0.00001 -0.00133 0.00091 -0.00042 -3.13848 D118 0.00255 0.00001 -0.00098 0.00040 -0.00059 0.00196 D119 0.00385 0.00001 -0.00008 0.00051 0.00043 0.00427 D120 -3.13873 0.00001 0.00026 0.00000 0.00026 -3.13847 D121 0.00016 0.00004 0.00065 0.00092 0.00157 0.00173 D122 -3.14111 0.00000 0.00024 0.00050 0.00074 -3.14037 D123 -3.14009 0.00007 0.00074 0.00131 0.00204 -3.13804 D124 0.00183 0.00004 0.00034 0.00088 0.00121 0.00305 D125 -0.00113 -0.00012 -0.00124 -0.00222 -0.00346 -0.00459 D126 3.13908 -0.00016 -0.00133 -0.00261 -0.00394 3.13514 D127 0.00159 -0.00001 -0.00025 -0.00045 -0.00070 0.00089 D128 -3.14082 -0.00002 -0.00041 -0.00018 -0.00059 -3.14141 D129 -3.14035 0.00002 0.00017 0.00000 0.00016 -3.14018 D130 0.00043 0.00001 0.00001 0.00027 0.00028 0.00071 D131 -0.00061 -0.00002 -0.00032 -0.00001 -0.00032 -0.00093 D132 3.14049 -0.00001 -0.00036 -0.00003 -0.00039 3.14010 D133 -3.14138 -0.00001 -0.00016 -0.00028 -0.00044 3.14137 D134 -0.00028 0.00000 -0.00020 -0.00030 -0.00050 -0.00078 D135 -0.00215 0.00002 0.00048 -0.00003 0.00045 -0.00170 D136 3.14044 0.00002 0.00013 0.00049 0.00062 3.14106 D137 3.13994 0.00001 0.00052 -0.00001 0.00051 3.14045 D138 -0.00066 0.00001 0.00017 0.00051 0.00068 0.00003 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.331078 0.001800 NO RMS Displacement 0.041701 0.001200 NO Predicted change in Energy=-8.116516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411538 0.576396 0.005211 2 6 0 -1.346507 -0.823118 -0.042154 3 6 0 -0.097613 -1.450833 -0.131492 4 6 0 1.083506 -0.698151 -0.127104 5 6 0 1.006872 0.700678 -0.089775 6 6 0 -0.240377 1.341109 -0.033593 7 6 0 -2.597514 -1.589466 -0.012624 8 7 0 2.302929 -1.397810 -0.204385 9 6 0 -0.349230 2.805107 -0.017505 10 7 0 -3.798704 -1.067383 -0.149852 11 6 0 -4.676228 -2.131048 -0.055626 12 6 0 -3.965698 -3.340596 0.147870 13 7 0 -2.636640 -2.962427 0.163294 14 7 0 0.680003 3.635929 -0.430693 15 6 0 0.233381 4.938008 -0.297382 16 6 0 -1.077767 4.811129 0.225248 17 7 0 -1.406733 3.476827 0.385035 18 6 0 -6.075782 -2.150920 -0.131847 19 6 0 -6.718993 -3.375672 0.001920 20 6 0 -5.995000 -4.568360 0.207851 21 6 0 -4.604899 -4.574063 0.284561 22 6 0 0.818959 6.175980 -0.567007 23 6 0 0.049801 7.303605 -0.291803 24 6 0 -1.254253 7.197436 0.233837 25 6 0 -1.831358 5.960725 0.498247 26 6 0 3.354386 -0.981296 0.423809 27 6 0 4.634164 -1.649330 0.319742 28 6 0 4.799707 -2.801005 -0.501632 29 6 0 6.058574 -3.416826 -0.577521 30 6 0 7.129583 -2.906996 0.143998 31 6 0 6.981187 -1.774278 0.960461 32 6 0 5.742310 -1.160106 1.041253 33 8 0 3.785691 -3.320055 -1.206998 34 1 0 -2.375064 1.067724 0.055809 35 1 0 -0.002960 -2.529475 -0.207355 36 1 0 1.924764 1.279811 -0.107985 37 1 0 -1.851685 -3.561823 0.360779 38 1 0 1.527918 3.343398 -0.889301 39 1 0 -6.626516 -1.229659 -0.289754 40 1 0 -7.802484 -3.420288 -0.052112 41 1 0 -6.534453 -5.505290 0.308355 42 1 0 -4.051862 -5.495071 0.441756 43 1 0 1.823158 6.262352 -0.970773 44 1 0 0.464843 8.287948 -0.486095 45 1 0 -1.816526 8.104370 0.434280 46 1 0 -2.834621 5.872108 0.901414 47 1 0 3.310319 -0.104388 1.082878 48 1 0 6.163774 -4.291985 -1.209590 49 1 0 8.097007 -3.395975 0.073491 50 1 0 7.825502 -1.386550 1.520256 51 1 0 5.606414 -0.282036 1.668299 52 1 0 2.982925 -2.759359 -1.023822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941017 0.0815362 0.0443682 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.5669389107 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263500 A.U. after 12 cycles Convg = 0.4161D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013637 0.000003319 0.000224475 2 6 -0.000015063 0.000055681 -0.000216654 3 6 0.000236784 0.000013609 0.000103248 4 6 0.000000614 -0.000021214 -0.000119590 5 6 -0.000126488 -0.000017971 0.000056502 6 6 -0.000029402 0.000053791 -0.000140300 7 6 -0.000086717 -0.000032747 -0.000117207 8 7 0.000043325 -0.000036494 -0.000026844 9 6 -0.000086471 -0.000198987 0.000082101 10 7 0.000189530 -0.000003595 -0.000063528 11 6 -0.000050644 0.000014601 0.000179413 12 6 -0.000058165 0.000088259 -0.000000496 13 7 -0.000161135 -0.000001989 0.000072328 14 7 0.000036624 0.000323980 -0.000129620 15 6 0.000006619 -0.000197875 0.000114266 16 6 -0.000014805 0.000040523 -0.000001331 17 7 0.000055876 0.000045889 -0.000046999 18 6 0.000028629 -0.000044440 -0.000006943 19 6 -0.000005170 0.000014246 0.000043429 20 6 -0.000010547 0.000014842 0.000005688 21 6 -0.000006497 -0.000046951 -0.000025854 22 6 -0.000031443 0.000018767 0.000016003 23 6 -0.000007276 -0.000069245 0.000001531 24 6 0.000006556 0.000015724 -0.000033247 25 6 0.000010034 0.000046090 -0.000001544 26 6 -0.000070472 0.000353319 0.000255532 27 6 0.000046405 -0.000160846 -0.000040587 28 6 -0.000015539 0.000019127 0.000033541 29 6 0.000046262 0.000053093 -0.000018166 30 6 0.000000086 -0.000070711 0.000027906 31 6 -0.000016939 0.000046012 -0.000012660 32 6 0.000063459 -0.000045525 -0.000038389 33 8 0.000048839 0.000047116 -0.000045642 34 1 -0.000012530 -0.000011259 -0.000047293 35 1 -0.000039542 -0.000038737 -0.000086488 36 1 0.000025289 -0.000112164 0.000104136 37 1 -0.000001318 -0.000030932 -0.000050570 38 1 0.000035552 -0.000022786 -0.000020062 39 1 -0.000001366 0.000006356 -0.000011538 40 1 -0.000003350 0.000002963 -0.000000416 41 1 -0.000002041 -0.000002733 0.000016114 42 1 0.000008072 0.000003375 0.000013935 43 1 0.000020025 0.000002947 -0.000001349 44 1 0.000008719 0.000004989 -0.000005335 45 1 -0.000010250 0.000000975 -0.000006073 46 1 -0.000016507 0.000000435 -0.000005696 47 1 0.000034172 -0.000085679 -0.000042879 48 1 0.000004192 0.000008231 0.000005574 49 1 0.000012320 0.000009920 -0.000000419 50 1 0.000015341 0.000009707 0.000004759 51 1 0.000002658 -0.000000648 0.000003615 52 1 -0.000092671 -0.000064359 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353319 RMS 0.000077979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000214652 RMS 0.000044901 Search for a local minimum. Step number 66 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 63 64 65 66 DE= -7.31D-05 DEPred=-8.12D-05 R= 9.01D-01 SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.4090D-02 4.7990D-01 Trust test= 9.01D-01 RLast= 1.60D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 0 ITU= -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 -1 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00137 0.00186 0.00277 0.00770 0.00844 Eigenvalues --- 0.01095 0.01472 0.01487 0.01703 0.01751 Eigenvalues --- 0.01790 0.01834 0.01852 0.01923 0.01927 Eigenvalues --- 0.01935 0.01938 0.01959 0.01983 0.02010 Eigenvalues --- 0.02023 0.02025 0.02028 0.02041 0.02049 Eigenvalues --- 0.02064 0.02067 0.02079 0.02083 0.02096 Eigenvalues --- 0.02105 0.02110 0.02113 0.02117 0.02123 Eigenvalues --- 0.02137 0.02154 0.02159 0.02170 0.02215 Eigenvalues --- 0.02222 0.02255 0.02340 0.02872 0.03267 Eigenvalues --- 0.03546 0.03879 0.04217 0.07378 0.12744 Eigenvalues --- 0.13187 0.14222 0.15076 0.15331 0.15690 Eigenvalues --- 0.15874 0.15916 0.15983 0.15994 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16009 Eigenvalues --- 0.16016 0.16032 0.20072 0.20275 0.21364 Eigenvalues --- 0.21854 0.21966 0.22355 0.22412 0.22514 Eigenvalues --- 0.22747 0.23102 0.23265 0.23367 0.23784 Eigenvalues --- 0.23914 0.24065 0.24394 0.24444 0.24593 Eigenvalues --- 0.24705 0.25022 0.25595 0.25990 0.27587 Eigenvalues --- 0.28031 0.28909 0.30597 0.33369 0.33385 Eigenvalues --- 0.33391 0.33405 0.33412 0.33436 0.33459 Eigenvalues --- 0.33520 0.33532 0.33576 0.33600 0.33627 Eigenvalues --- 0.33650 0.33769 0.34068 0.34160 0.35242 Eigenvalues --- 0.35865 0.37008 0.38013 0.38309 0.39389 Eigenvalues --- 0.39623 0.40584 0.40648 0.40786 0.41037 Eigenvalues --- 0.41368 0.41541 0.41945 0.42039 0.42564 Eigenvalues --- 0.42886 0.43306 0.43860 0.44047 0.44595 Eigenvalues --- 0.44809 0.44949 0.45630 0.45938 0.46375 Eigenvalues --- 0.46573 0.47213 0.47463 0.47475 0.48155 Eigenvalues --- 0.48566 0.48812 0.49633 0.50396 0.52424 Eigenvalues --- 0.56579 0.58174 0.58839 0.69911 0.76713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 RFO step: Lambda=-1.69480878D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.20625 0.03264 0.56717 0.19394 Iteration 1 RMS(Cart)= 0.00725189 RMS(Int)= 0.00001975 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64906 -0.00009 -0.00047 0.00006 -0.00041 2.64865 R2 2.64421 0.00007 0.00047 -0.00013 0.00034 2.64455 R3 2.04610 0.00003 0.00010 0.00001 0.00011 2.04621 R4 2.64679 0.00019 0.00056 -0.00008 0.00047 2.64727 R5 2.77293 0.00017 0.00061 -0.00009 0.00052 2.77345 R6 2.64669 -0.00004 -0.00031 0.00016 -0.00015 2.64654 R7 2.05119 -0.00009 -0.00025 -0.00002 -0.00027 2.05092 R8 2.64831 -0.00007 0.00001 -0.00008 -0.00008 2.64823 R9 2.66075 0.00015 0.00026 -0.00003 0.00022 2.66097 R10 2.65164 0.00009 -0.00006 0.00010 0.00004 2.65168 R11 2.05125 -0.00003 -0.00001 -0.00004 -0.00005 2.05120 R12 2.77436 0.00004 -0.00026 0.00018 -0.00007 2.77428 R13 2.48861 -0.00008 -0.00025 0.00000 -0.00025 2.48836 R14 2.61678 0.00009 0.00036 -0.00011 0.00024 2.61702 R15 2.44475 0.00009 0.00004 0.00006 0.00010 2.44485 R16 2.61869 0.00004 0.00023 -0.00002 0.00021 2.61890 R17 2.48667 0.00003 0.00011 0.00000 0.00011 2.48678 R18 2.61187 0.00021 0.00057 0.00001 0.00058 2.61245 R19 2.67866 -0.00008 -0.00028 0.00008 -0.00019 2.67847 R20 2.64896 0.00000 -0.00003 -0.00005 -0.00008 2.64888 R21 2.61141 -0.00003 -0.00016 0.00005 -0.00011 2.61130 R22 2.63798 0.00000 0.00000 -0.00004 -0.00004 2.63794 R23 1.90331 -0.00004 -0.00014 0.00008 -0.00006 1.90325 R24 2.61347 -0.00010 -0.00026 -0.00002 -0.00029 2.61318 R25 1.90371 0.00003 0.00012 -0.00005 0.00006 1.90377 R26 2.67805 0.00001 0.00006 0.00000 0.00006 2.67811 R27 2.63762 -0.00001 -0.00001 -0.00004 -0.00005 2.63757 R28 2.61446 0.00000 -0.00020 0.00007 -0.00014 2.61433 R29 2.64831 0.00004 0.00012 -0.00006 0.00006 2.64837 R30 2.62640 0.00006 0.00013 0.00002 0.00016 2.62656 R31 2.05012 0.00001 0.00002 0.00002 0.00004 2.05016 R32 2.66517 -0.00001 -0.00001 -0.00005 -0.00006 2.66511 R33 2.05178 0.00000 0.00001 0.00000 0.00001 2.05179 R34 2.63093 -0.00001 -0.00001 0.00003 0.00003 2.63095 R35 2.05185 0.00001 0.00004 0.00000 0.00004 2.05189 R36 2.05174 0.00002 0.00005 0.00000 0.00005 2.05179 R37 2.63132 0.00001 -0.00001 0.00006 0.00004 2.63137 R38 2.05181 0.00002 0.00006 0.00000 0.00006 2.05187 R39 2.66453 0.00002 0.00005 -0.00002 0.00003 2.66456 R40 2.05185 0.00001 0.00001 0.00001 0.00002 2.05187 R41 2.62693 0.00003 0.00002 0.00006 0.00008 2.62702 R42 2.05177 0.00001 0.00003 -0.00001 0.00003 2.05180 R43 2.05010 0.00002 0.00004 0.00000 0.00004 2.05014 R44 2.73517 0.00007 0.00016 -0.00006 0.00010 2.73526 R45 2.07464 -0.00002 -0.00003 0.00002 -0.00001 2.07463 R46 2.69139 -0.00001 -0.00015 -0.00001 -0.00015 2.69124 R47 2.66438 0.00006 0.00015 0.00001 0.00016 2.66454 R48 2.65218 0.00006 0.00012 0.00003 0.00014 2.65233 R49 2.53194 0.00003 0.00003 -0.00010 -0.00007 2.53187 R50 2.62364 -0.00002 -0.00009 0.00000 -0.00009 2.62355 R51 2.04971 0.00000 0.00002 -0.00001 0.00001 2.04971 R52 2.65349 0.00001 0.00011 -0.00001 0.00010 2.65359 R53 2.05275 0.00001 0.00002 0.00001 0.00003 2.05278 R54 2.61749 0.00000 -0.00005 0.00000 -0.00005 2.61744 R55 2.04978 0.00002 0.00004 0.00000 0.00004 2.04983 R56 2.05508 0.00000 -0.00001 0.00002 0.00001 2.05509 R57 1.88250 0.00006 0.00004 0.00007 0.00012 1.88261 A1 2.10116 0.00001 0.00024 0.00002 0.00026 2.10142 A2 2.08966 0.00003 0.00034 0.00000 0.00035 2.09000 A3 2.09223 -0.00004 -0.00059 -0.00003 -0.00062 2.09161 A4 2.08398 0.00000 -0.00003 0.00014 0.00011 2.08409 A5 2.07278 0.00001 -0.00005 -0.00010 -0.00015 2.07263 A6 2.12635 -0.00001 0.00007 -0.00004 0.00003 2.12638 A7 2.10704 0.00003 0.00004 -0.00019 -0.00015 2.10688 A8 2.12654 -0.00005 -0.00025 0.00001 -0.00024 2.12630 A9 2.04961 0.00002 0.00021 0.00019 0.00039 2.05000 A10 2.08333 -0.00007 -0.00023 0.00006 -0.00017 2.08316 A11 2.05233 0.00001 0.00007 0.00011 0.00019 2.05252 A12 2.14696 0.00005 0.00012 -0.00016 -0.00004 2.14693 A13 2.10045 0.00011 0.00052 0.00006 0.00058 2.10103 A14 2.07814 -0.00016 -0.00143 -0.00030 -0.00173 2.07640 A15 2.10459 0.00006 0.00091 0.00024 0.00115 2.10574 A16 2.08938 -0.00007 -0.00052 -0.00010 -0.00061 2.08876 A17 2.07444 0.00004 0.00018 -0.00040 -0.00022 2.07422 A18 2.11937 0.00003 0.00033 0.00050 0.00083 2.12020 A19 2.17546 0.00008 0.00014 -0.00001 0.00014 2.17560 A20 2.14654 0.00001 0.00013 -0.00012 0.00001 2.14656 A21 1.96118 -0.00008 -0.00028 0.00013 -0.00015 1.96102 A22 2.11444 0.00009 0.00036 -0.00033 0.00003 2.11447 A23 2.14067 0.00003 0.00033 0.00040 0.00072 2.14139 A24 2.17970 0.00003 -0.00008 -0.00025 -0.00033 2.17938 A25 1.96281 -0.00006 -0.00025 -0.00015 -0.00040 1.96240 A26 1.84098 0.00001 0.00008 -0.00011 -0.00003 1.84095 A27 1.92647 0.00002 -0.00002 0.00007 0.00005 1.92652 A28 2.26673 0.00002 0.00004 0.00001 0.00005 2.26678 A29 2.08999 -0.00003 -0.00001 -0.00008 -0.00009 2.08989 A30 1.82366 -0.00005 -0.00004 -0.00007 -0.00012 1.82355 A31 2.13947 0.00005 0.00010 0.00003 0.00013 2.13959 A32 2.32005 0.00000 -0.00006 0.00004 -0.00001 2.32004 A33 1.87244 0.00011 0.00025 0.00000 0.00025 1.87269 A34 2.20551 -0.00009 -0.00050 0.00020 -0.00030 2.20521 A35 2.20047 -0.00002 0.00026 0.00004 0.00030 2.20077 A36 1.87117 0.00004 0.00001 0.00012 0.00013 1.87130 A37 2.19787 0.00001 0.00000 0.00026 0.00026 2.19814 A38 2.20073 -0.00006 -0.00100 -0.00010 -0.00110 2.19963 A39 1.82352 0.00002 0.00013 -0.00002 0.00011 1.82363 A40 2.31986 -0.00001 -0.00014 0.00012 -0.00002 2.31984 A41 2.13981 -0.00001 0.00000 -0.00010 -0.00009 2.13972 A42 1.92722 -0.00003 -0.00015 -0.00008 -0.00022 1.92700 A43 2.08967 0.00000 -0.00006 0.00013 0.00007 2.08974 A44 2.26629 0.00003 0.00021 -0.00005 0.00016 2.26645 A45 1.83993 0.00003 0.00021 0.00012 0.00032 1.84025 A46 2.05932 0.00001 -0.00002 0.00006 0.00004 2.05936 A47 2.09754 -0.00001 0.00003 -0.00002 0.00001 2.09755 A48 2.12632 0.00000 0.00000 -0.00004 -0.00005 2.12628 A49 2.11964 0.00000 0.00002 0.00000 0.00003 2.11967 A50 2.08662 0.00000 -0.00004 -0.00003 -0.00006 2.08656 A51 2.07692 0.00000 0.00001 0.00002 0.00004 2.07695 A52 2.12242 -0.00003 -0.00010 -0.00003 -0.00013 2.12229 A53 2.08082 0.00002 0.00008 0.00004 0.00012 2.08094 A54 2.07995 0.00001 0.00001 -0.00001 0.00000 2.07995 A55 2.03552 0.00001 0.00002 0.00002 0.00003 2.03556 A56 2.12997 0.00000 -0.00008 0.00005 -0.00003 2.12993 A57 2.11770 0.00000 0.00006 -0.00006 0.00000 2.11770 A58 2.03571 0.00002 0.00008 0.00001 0.00008 2.03579 A59 2.12988 -0.00001 -0.00010 0.00012 0.00002 2.12990 A60 2.11760 -0.00001 0.00002 -0.00012 -0.00010 2.11750 A61 2.12184 0.00000 -0.00006 0.00007 0.00001 2.12185 A62 2.08019 0.00000 0.00007 -0.00012 -0.00005 2.08014 A63 2.08116 0.00000 -0.00001 0.00004 0.00004 2.08119 A64 2.11981 -0.00001 0.00004 -0.00009 -0.00005 2.11976 A65 2.07702 0.00001 0.00005 0.00004 0.00009 2.07711 A66 2.08635 0.00000 -0.00009 0.00005 -0.00004 2.08631 A67 2.05951 0.00000 0.00000 -0.00002 -0.00002 2.05949 A68 2.09748 0.00001 0.00011 -0.00004 0.00007 2.09755 A69 2.12619 -0.00001 -0.00011 0.00006 -0.00005 2.12614 A70 2.13545 0.00009 0.00025 -0.00003 0.00022 2.13567 A71 2.11302 -0.00003 0.00005 -0.00007 -0.00003 2.11299 A72 2.03455 -0.00005 -0.00024 0.00011 -0.00013 2.03442 A73 2.11468 0.00006 0.00017 -0.00016 0.00001 2.11469 A74 2.09209 -0.00004 -0.00015 0.00015 0.00000 2.09209 A75 2.07642 -0.00002 -0.00003 0.00001 -0.00002 2.07640 A76 2.08318 -0.00003 -0.00006 -0.00001 -0.00007 2.08311 A77 2.12811 0.00003 0.00003 -0.00009 -0.00005 2.12806 A78 2.07189 -0.00001 0.00003 0.00009 0.00012 2.07202 A79 2.09752 0.00004 0.00013 -0.00002 0.00011 2.09763 A80 2.06297 -0.00001 0.00000 -0.00005 -0.00005 2.06292 A81 2.12270 -0.00003 -0.00013 0.00007 -0.00006 2.12264 A82 2.11399 -0.00001 -0.00007 0.00003 -0.00004 2.11395 A83 2.08058 0.00002 0.00012 0.00000 0.00012 2.08070 A84 2.08862 -0.00001 -0.00004 -0.00004 -0.00008 2.08853 A85 2.07845 -0.00001 -0.00004 -0.00002 -0.00006 2.07839 A86 2.10153 0.00000 -0.00002 -0.00002 -0.00005 2.10149 A87 2.10320 0.00001 0.00007 0.00004 0.00011 2.10331 A88 2.11679 0.00003 0.00008 0.00001 0.00008 2.11688 A89 2.06805 -0.00001 -0.00001 -0.00006 -0.00007 2.06797 A90 2.09834 -0.00002 -0.00006 0.00006 -0.00001 2.09834 A91 1.87028 0.00017 0.00070 -0.00002 0.00067 1.87096 D1 -0.00222 0.00002 0.00101 0.00015 0.00117 -0.00105 D2 -3.13112 0.00005 0.00190 0.00026 0.00216 -3.12895 D3 3.12191 0.00000 0.00045 -0.00034 0.00012 3.12202 D4 -0.00699 0.00002 0.00134 -0.00022 0.00112 -0.00588 D5 -0.02519 0.00001 0.00064 -0.00038 0.00026 -0.02493 D6 3.11392 -0.00001 -0.00006 -0.00057 -0.00064 3.11328 D7 3.13390 0.00003 0.00119 0.00011 0.00130 3.13520 D8 -0.01018 0.00001 0.00049 -0.00009 0.00040 -0.00977 D9 0.03881 -0.00002 -0.00129 0.00016 -0.00112 0.03768 D10 -3.10168 0.00002 -0.00032 -0.00003 -0.00035 -3.10203 D11 -3.11588 -0.00004 -0.00220 0.00005 -0.00215 -3.11804 D12 0.02682 -0.00001 -0.00124 -0.00015 -0.00138 0.02544 D13 0.19069 0.00000 -0.00299 -0.00113 -0.00412 0.18657 D14 -2.95310 -0.00002 -0.00437 -0.00071 -0.00509 -2.95819 D15 -2.93789 0.00002 -0.00208 -0.00101 -0.00309 -2.94099 D16 0.20150 0.00000 -0.00346 -0.00060 -0.00406 0.19744 D17 -0.04733 -0.00001 -0.00007 -0.00026 -0.00033 -0.04766 D18 3.12907 0.00001 0.00085 -0.00074 0.00011 3.12918 D19 3.09320 -0.00005 -0.00100 -0.00007 -0.00107 3.09213 D20 -0.01359 -0.00003 -0.00007 -0.00055 -0.00063 -0.01421 D21 0.01942 0.00004 0.00174 0.00003 0.00177 0.02119 D22 -3.11897 0.00006 0.00333 0.00031 0.00364 -3.11533 D23 3.12423 0.00002 0.00076 0.00055 0.00131 3.12554 D24 -0.01417 0.00004 0.00235 0.00082 0.00317 -0.01099 D25 -2.52854 -0.00001 -0.00241 0.00354 0.00112 -2.52742 D26 0.64922 0.00002 -0.00144 0.00303 0.00158 0.65081 D27 0.01652 -0.00004 -0.00202 0.00028 -0.00174 0.01478 D28 -3.12253 -0.00001 -0.00131 0.00049 -0.00082 -3.12335 D29 -3.12832 -0.00006 -0.00365 0.00001 -0.00364 -3.13197 D30 0.01582 -0.00004 -0.00293 0.00021 -0.00272 0.01310 D31 -2.80978 -0.00004 -0.00887 -0.00345 -0.01232 -2.82209 D32 0.33626 0.00000 -0.00745 -0.00320 -0.01065 0.32560 D33 0.32929 -0.00006 -0.00959 -0.00365 -0.01323 0.31606 D34 -2.80786 -0.00002 -0.00816 -0.00340 -0.01157 -2.81943 D35 -3.13843 -0.00002 -0.00106 0.00021 -0.00086 -3.13928 D36 0.00516 -0.00001 0.00019 -0.00017 0.00002 0.00518 D37 3.13427 0.00002 0.00062 0.00029 0.00091 3.13518 D38 0.09278 0.00000 0.00036 -0.00217 -0.00181 0.09096 D39 -0.00928 0.00000 -0.00061 0.00066 0.00005 -0.00923 D40 -3.05077 -0.00002 -0.00087 -0.00181 -0.00268 -3.05345 D41 -3.09715 0.00017 0.00332 0.00026 0.00358 -3.09357 D42 0.06454 -0.00004 -0.00087 -0.00019 -0.00105 0.06348 D43 3.13001 -0.00006 -0.00127 -0.00062 -0.00189 3.12812 D44 0.15562 0.00002 0.00484 -0.00230 0.00254 0.15816 D45 -0.01552 -0.00010 -0.00253 -0.00083 -0.00337 -0.01889 D46 -2.98992 -0.00002 0.00358 -0.00251 0.00106 -2.98886 D47 -3.13704 0.00003 0.00012 0.00064 0.00076 -3.13628 D48 0.00860 0.00007 0.00141 0.00086 0.00228 0.01087 D49 0.00082 0.00001 0.00029 -0.00038 -0.00009 0.00073 D50 -3.14079 0.00002 0.00084 -0.00021 0.00063 -3.14016 D51 -0.00624 -0.00001 -0.00064 0.00076 0.00012 -0.00612 D52 3.13648 0.00001 0.00093 0.00043 0.00135 3.13783 D53 3.13537 -0.00001 -0.00113 0.00061 -0.00052 3.13486 D54 -0.00510 0.00001 0.00044 0.00028 0.00072 -0.00438 D55 -3.13791 0.00000 -0.00041 -0.00044 -0.00086 -3.13877 D56 0.00253 -0.00001 -0.00074 -0.00016 -0.00090 0.00163 D57 0.00366 0.00001 0.00018 -0.00026 -0.00008 0.00358 D58 -3.13909 0.00000 -0.00014 0.00002 -0.00012 -3.13921 D59 0.00896 0.00001 0.00073 -0.00083 -0.00010 0.00886 D60 3.05082 0.00002 0.00094 0.00164 0.00257 3.05340 D61 -3.13392 -0.00002 -0.00108 -0.00044 -0.00152 -3.13544 D62 -0.09206 0.00000 -0.00087 0.00202 0.00115 -0.09091 D63 0.00296 -0.00001 -0.00085 0.00001 -0.00084 0.00212 D64 -3.13985 -0.00001 -0.00053 -0.00003 -0.00057 -3.14042 D65 -3.13715 0.00001 0.00123 -0.00044 0.00079 -3.13636 D66 0.00322 0.00002 0.00154 -0.00048 0.00107 0.00429 D67 0.01501 0.00009 0.00245 0.00041 0.00286 0.01787 D68 -3.12936 0.00006 0.00132 0.00043 0.00175 -3.12761 D69 2.98905 0.00001 -0.00355 0.00214 -0.00140 2.98765 D70 -0.15532 -0.00002 -0.00468 0.00216 -0.00252 -0.15783 D71 -0.01049 -0.00005 -0.00170 0.00009 -0.00161 -0.01210 D72 3.13147 -0.00004 -0.00146 0.00009 -0.00137 3.13011 D73 3.13352 -0.00002 -0.00072 0.00008 -0.00064 3.13287 D74 -0.00771 -0.00001 -0.00048 0.00008 -0.00040 -0.00811 D75 -3.13432 0.00003 0.00097 -0.00016 0.00082 -3.13351 D76 0.00705 0.00002 0.00096 -0.00004 0.00092 0.00797 D77 0.00408 -0.00001 -0.00032 -0.00014 -0.00046 0.00362 D78 -3.13774 -0.00001 -0.00034 -0.00002 -0.00035 -3.13809 D79 0.00143 -0.00001 0.00022 -0.00058 -0.00036 0.00107 D80 -3.14058 -0.00002 -0.00005 -0.00058 -0.00064 -3.14122 D81 0.00600 0.00002 0.00075 -0.00003 0.00072 0.00672 D82 -3.13817 0.00000 0.00024 -0.00003 0.00020 -3.13797 D83 -3.13514 0.00003 0.00104 -0.00003 0.00102 -3.13413 D84 0.00387 0.00001 0.00053 -0.00003 0.00050 0.00438 D85 -0.00044 -0.00001 -0.00035 -0.00002 -0.00038 -0.00082 D86 3.14063 -0.00001 -0.00024 0.00017 -0.00008 3.14055 D87 -3.14086 0.00000 -0.00002 -0.00031 -0.00033 -3.14119 D88 0.00022 0.00000 0.00009 -0.00012 -0.00003 0.00018 D89 -0.00165 0.00000 -0.00008 0.00032 0.00024 -0.00141 D90 3.14073 0.00001 0.00042 0.00009 0.00050 3.14123 D91 3.14046 0.00000 -0.00019 0.00013 -0.00006 3.14040 D92 -0.00035 0.00000 0.00030 -0.00010 0.00020 -0.00015 D93 0.00038 0.00001 0.00067 -0.00030 0.00037 0.00075 D94 -3.13999 0.00001 0.00036 -0.00026 0.00010 -3.13990 D95 3.14120 0.00000 0.00017 -0.00007 0.00011 3.14130 D96 0.00082 0.00000 -0.00014 -0.00003 -0.00017 0.00065 D97 0.00092 0.00003 0.00084 0.00016 0.00100 0.00192 D98 -3.14147 0.00000 0.00022 -0.00003 0.00019 -3.14128 D99 -3.14045 0.00003 0.00086 0.00003 0.00089 -3.13956 D100 0.00034 0.00000 0.00024 -0.00015 0.00008 0.00043 D101 -0.00237 -0.00002 -0.00058 -0.00012 -0.00070 -0.00307 D102 3.13995 -0.00001 -0.00042 -0.00009 -0.00052 3.13943 D103 3.14003 0.00001 0.00004 0.00007 0.00011 3.14014 D104 -0.00084 0.00001 0.00020 0.00009 0.00029 -0.00055 D105 -0.00120 -0.00001 -0.00024 0.00005 -0.00019 -0.00139 D106 -3.14017 0.00001 0.00028 0.00005 0.00033 -3.13984 D107 3.13967 -0.00001 -0.00040 0.00003 -0.00038 3.13929 D108 0.00069 0.00001 0.00012 0.00003 0.00015 0.00084 D109 0.01305 -0.00013 -0.00424 0.00059 -0.00364 0.00941 D110 -3.12735 -0.00012 -0.00390 0.00068 -0.00322 -3.13057 D111 3.13540 0.00007 -0.00022 0.00102 0.00080 3.13620 D112 -0.00500 0.00008 0.00012 0.00110 0.00122 -0.00379 D113 3.13853 0.00002 0.00108 -0.00015 0.00093 3.13947 D114 -0.00494 0.00003 0.00141 -0.00027 0.00114 -0.00380 D115 -0.00424 0.00001 0.00075 -0.00023 0.00052 -0.00372 D116 3.13547 0.00002 0.00108 -0.00035 0.00073 3.13620 D117 -3.13848 -0.00002 -0.00076 0.00001 -0.00075 -3.13923 D118 0.00196 -0.00001 -0.00033 0.00001 -0.00032 0.00164 D119 0.00427 -0.00001 -0.00043 0.00009 -0.00034 0.00394 D120 -3.13847 0.00000 0.00000 0.00009 0.00009 -3.13837 D121 0.00173 -0.00001 -0.00071 0.00021 -0.00050 0.00123 D122 -3.14037 0.00000 -0.00037 0.00008 -0.00029 -3.14066 D123 -3.13804 -0.00002 -0.00103 0.00032 -0.00070 -3.13875 D124 0.00305 -0.00001 -0.00069 0.00020 -0.00050 0.00255 D125 -0.00459 0.00002 0.00176 -0.00066 0.00110 -0.00349 D126 3.13514 0.00003 0.00209 -0.00078 0.00131 3.13644 D127 0.00089 0.00001 0.00034 -0.00005 0.00030 0.00118 D128 -3.14141 0.00000 0.00013 -0.00010 0.00003 -3.14138 D129 -3.14018 0.00000 -0.00001 0.00009 0.00008 -3.14010 D130 0.00071 -0.00001 -0.00022 0.00003 -0.00019 0.00052 D131 -0.00093 -0.00001 -0.00001 -0.00010 -0.00010 -0.00103 D132 3.14010 -0.00001 0.00000 -0.00014 -0.00014 3.13996 D133 3.14137 0.00000 0.00020 -0.00004 0.00016 3.14153 D134 -0.00078 0.00000 0.00021 -0.00008 0.00013 -0.00065 D135 -0.00170 0.00001 0.00006 0.00007 0.00013 -0.00157 D136 3.14106 0.00000 -0.00038 0.00007 -0.00031 3.14075 D137 3.14045 0.00001 0.00004 0.00012 0.00016 3.14061 D138 0.00003 0.00000 -0.00039 0.00012 -0.00027 -0.00025 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.045050 0.001800 NO RMS Displacement 0.007255 0.001200 NO Predicted change in Energy=-4.104110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410748 0.575890 0.009496 2 6 0 -1.346508 -0.823458 -0.037372 3 6 0 -0.097820 -1.452146 -0.126663 4 6 0 1.083567 -0.700021 -0.124037 5 6 0 1.007335 0.698848 -0.088962 6 6 0 -0.239293 1.340390 -0.031121 7 6 0 -2.598340 -1.589016 -0.008673 8 7 0 2.302864 -1.400143 -0.201268 9 6 0 -0.348102 2.804365 -0.016277 10 7 0 -3.799229 -1.065729 -0.142657 11 6 0 -4.677464 -2.129498 -0.051780 12 6 0 -3.967531 -3.340208 0.146101 13 7 0 -2.638332 -2.962768 0.161810 14 7 0 0.685387 3.635901 -0.417599 15 6 0 0.235946 4.937561 -0.291453 16 6 0 -1.080139 4.810318 0.218613 17 7 0 -1.409617 3.475933 0.376014 18 6 0 -6.077023 -2.148426 -0.127387 19 6 0 -6.720784 -3.373529 0.001292 20 6 0 -5.997274 -4.567509 0.201137 21 6 0 -4.607114 -4.574090 0.276927 22 6 0 0.823039 6.175682 -0.556924 23 6 0 0.050149 7.303046 -0.291154 24 6 0 -1.258638 7.196541 0.222563 25 6 0 -1.837137 5.959655 0.483313 26 6 0 3.354590 -0.983792 0.426697 27 6 0 4.635341 -1.649562 0.319426 28 6 0 4.800687 -2.801397 -0.501625 29 6 0 6.060306 -3.415574 -0.579735 30 6 0 7.132279 -2.903656 0.138778 31 6 0 6.984146 -1.770497 0.954768 32 6 0 5.744571 -1.158111 1.037915 33 8 0 3.785936 -3.321954 -1.204751 34 1 0 -2.373872 1.068125 0.060160 35 1 0 -0.004155 -2.530782 -0.201806 36 1 0 1.926225 1.276170 -0.112048 37 1 0 -1.853169 -3.563549 0.354023 38 1 0 1.537810 3.344403 -0.868514 39 1 0 -6.627458 -1.226224 -0.280908 40 1 0 -7.804335 -3.417322 -0.052337 41 1 0 -6.537013 -5.504751 0.297326 42 1 0 -4.054303 -5.496067 0.429342 43 1 0 1.831173 6.262460 -0.950753 44 1 0 0.466259 8.287456 -0.482873 45 1 0 -1.823610 8.103243 0.416429 46 1 0 -2.844145 5.870770 0.877038 47 1 0 3.311105 -0.106101 1.084751 48 1 0 6.165299 -4.291103 -1.211332 49 1 0 8.100247 -3.391341 0.066569 50 1 0 7.829238 -1.381189 1.512335 51 1 0 5.608741 -0.279929 1.664829 52 1 0 2.982711 -2.761829 -1.021509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941521 0.0814946 0.0443564 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4824374289 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1389.38263856 A.U. after 10 cycles Convg = 0.3836D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011259 -0.000018487 -0.000024331 2 6 -0.000015030 -0.000002019 0.000015450 3 6 -0.000000747 0.000010686 -0.000034714 4 6 -0.000044330 0.000038723 0.000003850 5 6 0.000026842 -0.000004276 0.000019685 6 6 -0.000024814 0.000007672 -0.000003811 7 6 0.000050252 -0.000028042 0.000015097 8 7 0.000024956 -0.000000209 -0.000016862 9 6 0.000031378 0.000051018 -0.000011488 10 7 -0.000035266 0.000040469 0.000016307 11 6 0.000014516 -0.000023652 -0.000002526 12 6 0.000016085 -0.000004423 -0.000005307 13 7 -0.000016072 0.000027756 -0.000011610 14 7 0.000004218 -0.000031858 0.000002057 15 6 -0.000012604 0.000011143 0.000015238 16 6 0.000016773 0.000015169 0.000023610 17 7 -0.000030270 -0.000042607 -0.000010340 18 6 -0.000019054 -0.000010329 0.000001079 19 6 -0.000003955 -0.000005085 -0.000011445 20 6 0.000014625 0.000006648 0.000004904 21 6 -0.000014727 0.000012298 0.000004948 22 6 0.000001254 -0.000002884 -0.000019480 23 6 0.000012710 0.000000401 0.000004229 24 6 -0.000008149 0.000001383 0.000009662 25 6 0.000000387 0.000005398 -0.000012351 26 6 -0.000006345 -0.000023718 -0.000012490 27 6 0.000016556 0.000005231 0.000021983 28 6 -0.000000886 0.000011681 -0.000001551 29 6 -0.000010047 -0.000004436 -0.000002727 30 6 0.000005765 -0.000003443 0.000006881 31 6 -0.000000922 0.000000366 0.000000265 32 6 -0.000010343 0.000000086 -0.000013185 33 8 -0.000007265 -0.000002719 0.000006574 34 1 0.000001522 0.000001146 0.000007608 35 1 0.000011247 -0.000014399 0.000000025 36 1 0.000005329 -0.000001268 0.000002851 37 1 -0.000018323 -0.000008318 -0.000004322 38 1 -0.000004017 -0.000009494 -0.000001017 39 1 0.000002098 0.000004250 0.000001664 40 1 0.000000923 0.000002004 0.000000103 41 1 0.000000194 0.000001531 -0.000001228 42 1 0.000000787 -0.000001413 -0.000001763 43 1 -0.000000542 -0.000001078 0.000004237 44 1 -0.000001629 -0.000001278 0.000000919 45 1 0.000000497 -0.000002933 0.000000670 46 1 0.000001921 -0.000001026 -0.000001903 47 1 -0.000010691 0.000001070 0.000003964 48 1 0.000004398 0.000001445 0.000001466 49 1 -0.000002935 -0.000000276 -0.000000008 50 1 -0.000000922 -0.000001792 -0.000001108 51 1 0.000004709 -0.000001484 0.000004181 52 1 0.000018681 -0.000004632 0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051018 RMS 0.000014621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033736 RMS 0.000008396 Search for a local minimum. Step number 67 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 63 64 65 66 67 DE= -3.56D-06 DEPred=-4.10D-06 R= 8.68D-01 SS= 1.41D+00 RLast= 2.95D-02 DXNew= 1.4142D-01 8.8419D-02 Trust test= 8.68D-01 RLast= 2.95D-02 DXMaxT set to 8.84D-02 ITU= 1 1 -1 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 0 ITU= 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= -1 1 0 1 0 1 0 Eigenvalues --- 0.00118 0.00206 0.00307 0.00751 0.00878 Eigenvalues --- 0.01210 0.01484 0.01505 0.01715 0.01748 Eigenvalues --- 0.01809 0.01827 0.01858 0.01923 0.01929 Eigenvalues --- 0.01934 0.01949 0.01980 0.02006 0.02020 Eigenvalues --- 0.02024 0.02025 0.02029 0.02048 0.02055 Eigenvalues --- 0.02065 0.02074 0.02081 0.02092 0.02097 Eigenvalues --- 0.02102 0.02110 0.02113 0.02116 0.02124 Eigenvalues --- 0.02137 0.02153 0.02160 0.02171 0.02216 Eigenvalues --- 0.02223 0.02265 0.02378 0.02868 0.03386 Eigenvalues --- 0.03760 0.03911 0.04256 0.07311 0.12993 Eigenvalues --- 0.13251 0.14193 0.15150 0.15305 0.15729 Eigenvalues --- 0.15878 0.15908 0.15977 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16008 Eigenvalues --- 0.16013 0.16035 0.19849 0.20213 0.21510 Eigenvalues --- 0.21854 0.21969 0.22361 0.22404 0.22662 Eigenvalues --- 0.22725 0.23142 0.23312 0.23369 0.23779 Eigenvalues --- 0.23949 0.24064 0.24401 0.24567 0.24683 Eigenvalues --- 0.24769 0.24999 0.25244 0.25764 0.27189 Eigenvalues --- 0.28162 0.29112 0.31544 0.33363 0.33386 Eigenvalues --- 0.33392 0.33406 0.33412 0.33435 0.33460 Eigenvalues --- 0.33504 0.33534 0.33559 0.33594 0.33626 Eigenvalues --- 0.33650 0.33779 0.34065 0.34165 0.35223 Eigenvalues --- 0.35960 0.37112 0.38009 0.38308 0.39560 Eigenvalues --- 0.39676 0.40590 0.40647 0.40804 0.41037 Eigenvalues --- 0.41366 0.41507 0.41944 0.42121 0.42553 Eigenvalues --- 0.42830 0.43284 0.43805 0.44032 0.44584 Eigenvalues --- 0.44685 0.44896 0.45645 0.45924 0.46371 Eigenvalues --- 0.46536 0.47196 0.47464 0.47475 0.48152 Eigenvalues --- 0.48556 0.48803 0.49765 0.50435 0.52397 Eigenvalues --- 0.56694 0.58510 0.58946 0.70057 0.76805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-5.19519439D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65709 0.09886 0.01243 0.27961 -0.04800 Iteration 1 RMS(Cart)= 0.00232275 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64865 0.00002 0.00003 0.00003 0.00007 2.64872 R2 2.64455 0.00000 -0.00002 -0.00004 -0.00005 2.64450 R3 2.04621 -0.00001 -0.00001 0.00000 -0.00001 2.04620 R4 2.64727 0.00000 -0.00002 -0.00002 -0.00003 2.64723 R5 2.77345 0.00001 -0.00002 -0.00002 -0.00004 2.77341 R6 2.64654 -0.00002 -0.00002 0.00001 -0.00001 2.64653 R7 2.05092 0.00000 0.00002 0.00000 0.00002 2.05094 R8 2.64823 -0.00002 0.00001 -0.00006 -0.00005 2.64818 R9 2.66097 0.00002 0.00005 0.00005 0.00010 2.66107 R10 2.65168 0.00002 -0.00001 0.00007 0.00006 2.65175 R11 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R12 2.77428 0.00000 -0.00001 0.00003 0.00002 2.77430 R13 2.48836 0.00003 0.00004 0.00003 0.00007 2.48843 R14 2.61702 0.00000 -0.00001 -0.00003 -0.00004 2.61698 R15 2.44485 -0.00001 -0.00001 -0.00002 -0.00003 2.44483 R16 2.61890 0.00000 0.00002 -0.00001 0.00001 2.61891 R17 2.48678 0.00001 -0.00002 0.00000 -0.00002 2.48676 R18 2.61245 -0.00001 -0.00007 0.00003 -0.00005 2.61240 R19 2.67847 -0.00001 -0.00001 0.00000 -0.00001 2.67846 R20 2.64888 0.00001 0.00003 0.00002 0.00005 2.64893 R21 2.61130 -0.00001 -0.00004 0.00001 -0.00003 2.61127 R22 2.63794 0.00000 0.00002 0.00000 0.00002 2.63796 R23 1.90325 -0.00002 -0.00002 0.00000 -0.00002 1.90323 R24 2.61318 -0.00001 0.00002 0.00000 0.00001 2.61319 R25 1.90377 0.00000 0.00001 0.00000 0.00002 1.90379 R26 2.67811 0.00000 -0.00001 -0.00002 -0.00003 2.67807 R27 2.63757 0.00001 0.00002 0.00001 0.00003 2.63760 R28 2.61433 -0.00002 -0.00001 0.00002 0.00001 2.61434 R29 2.64837 0.00001 0.00001 0.00001 0.00002 2.64839 R30 2.62656 -0.00001 -0.00002 -0.00001 -0.00002 2.62653 R31 2.05016 0.00000 -0.00001 0.00000 -0.00001 2.05015 R32 2.66511 0.00001 0.00002 0.00001 0.00004 2.66515 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63095 -0.00001 -0.00002 -0.00002 -0.00004 2.63091 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05179 0.00000 0.00000 0.00000 0.00000 2.05178 R37 2.63137 -0.00001 -0.00002 -0.00001 -0.00003 2.63134 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66456 0.00000 0.00001 0.00001 0.00002 2.66458 R40 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R41 2.62702 -0.00001 -0.00001 -0.00001 -0.00002 2.62700 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05179 R43 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R44 2.73526 0.00003 0.00003 0.00003 0.00006 2.73533 R45 2.07463 0.00000 -0.00001 0.00000 -0.00001 2.07462 R46 2.69124 0.00001 -0.00001 -0.00001 -0.00001 2.69123 R47 2.66454 0.00000 -0.00001 0.00000 -0.00001 2.66453 R48 2.65233 0.00000 -0.00002 0.00000 -0.00002 2.65231 R49 2.53187 0.00000 0.00000 0.00002 0.00002 2.53189 R50 2.62355 0.00000 0.00000 0.00000 0.00001 2.62356 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65359 0.00000 0.00000 0.00000 0.00000 2.65359 R53 2.05278 0.00000 -0.00001 0.00000 -0.00001 2.05277 R54 2.61744 0.00000 0.00001 0.00001 0.00001 2.61746 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05509 0.00000 -0.00001 -0.00001 -0.00002 2.05508 R57 1.88261 -0.00002 -0.00006 -0.00003 -0.00008 1.88253 A1 2.10142 0.00000 -0.00001 -0.00002 -0.00003 2.10139 A2 2.09000 -0.00001 -0.00005 -0.00001 -0.00006 2.08994 A3 2.09161 0.00001 0.00006 0.00003 0.00010 2.09171 A4 2.08409 -0.00002 -0.00007 0.00001 -0.00006 2.08403 A5 2.07263 0.00001 0.00003 0.00009 0.00012 2.07275 A6 2.12638 0.00000 0.00003 -0.00010 -0.00007 2.12632 A7 2.10688 0.00002 0.00008 0.00000 0.00008 2.10696 A8 2.12630 0.00000 0.00003 -0.00004 -0.00001 2.12628 A9 2.05000 -0.00002 -0.00011 0.00004 -0.00007 2.04993 A10 2.08316 0.00001 -0.00002 0.00001 -0.00001 2.08315 A11 2.05252 0.00002 -0.00008 0.00006 -0.00002 2.05250 A12 2.14693 -0.00002 0.00009 -0.00007 0.00002 2.14695 A13 2.10103 -0.00001 -0.00005 0.00000 -0.00005 2.10098 A14 2.07640 0.00000 0.00015 0.00000 0.00015 2.07656 A15 2.10574 0.00001 -0.00010 0.00000 -0.00010 2.10564 A16 2.08876 0.00000 0.00006 0.00001 0.00007 2.08883 A17 2.07422 0.00001 0.00005 0.00002 0.00007 2.07429 A18 2.12020 -0.00001 -0.00011 -0.00003 -0.00014 2.12005 A19 2.17560 0.00001 -0.00002 0.00009 0.00006 2.17566 A20 2.14656 0.00002 0.00006 -0.00006 0.00000 2.14656 A21 1.96102 -0.00003 -0.00004 -0.00003 -0.00006 1.96096 A22 2.11447 -0.00001 0.00013 -0.00007 0.00005 2.11452 A23 2.14139 0.00000 -0.00009 -0.00001 -0.00011 2.14129 A24 2.17938 -0.00001 0.00003 -0.00001 0.00002 2.17940 A25 1.96240 0.00001 0.00007 0.00002 0.00009 1.96249 A26 1.84095 0.00001 0.00003 0.00000 0.00003 1.84098 A27 1.92652 -0.00001 -0.00001 0.00001 0.00000 1.92651 A28 2.26678 0.00000 0.00000 0.00002 0.00002 2.26679 A29 2.08989 0.00000 0.00001 -0.00003 -0.00002 2.08988 A30 1.82355 0.00000 0.00002 -0.00003 -0.00001 1.82353 A31 2.13959 0.00000 -0.00001 0.00002 0.00001 2.13960 A32 2.32004 0.00000 -0.00001 0.00001 0.00000 2.32005 A33 1.87269 0.00001 0.00000 0.00005 0.00005 1.87274 A34 2.20521 0.00000 -0.00001 -0.00001 -0.00002 2.20519 A35 2.20077 -0.00001 -0.00009 0.00000 -0.00009 2.20068 A36 1.87130 -0.00001 -0.00006 -0.00002 -0.00007 1.87123 A37 2.19814 0.00001 -0.00007 -0.00004 -0.00010 2.19804 A38 2.19963 0.00001 0.00004 0.00001 0.00005 2.19967 A39 1.82363 0.00000 0.00001 0.00001 0.00003 1.82365 A40 2.31984 0.00000 -0.00003 0.00000 -0.00003 2.31981 A41 2.13972 0.00000 0.00001 -0.00001 0.00000 2.13972 A42 1.92700 0.00001 0.00003 0.00000 0.00003 1.92703 A43 2.08974 0.00000 -0.00002 0.00001 0.00000 2.08973 A44 2.26645 0.00000 -0.00001 -0.00002 -0.00003 2.26643 A45 1.84025 -0.00001 -0.00004 -0.00002 -0.00007 1.84019 A46 2.05936 0.00000 -0.00001 0.00001 0.00000 2.05936 A47 2.09755 0.00000 0.00000 -0.00001 -0.00002 2.09753 A48 2.12628 0.00000 0.00001 0.00000 0.00001 2.12629 A49 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A50 2.08656 0.00000 0.00001 0.00000 0.00001 2.08658 A51 2.07695 0.00000 -0.00001 0.00000 -0.00001 2.07694 A52 2.12229 0.00000 0.00001 -0.00001 0.00000 2.12229 A53 2.08094 0.00000 -0.00001 0.00000 -0.00001 2.08094 A54 2.07995 0.00000 0.00000 0.00000 0.00001 2.07995 A55 2.03556 0.00000 0.00000 0.00000 0.00000 2.03556 A56 2.12993 0.00000 -0.00001 0.00000 -0.00002 2.12992 A57 2.11770 0.00000 0.00001 0.00000 0.00001 2.11771 A58 2.03579 0.00000 0.00000 0.00000 0.00000 2.03579 A59 2.12990 0.00000 -0.00003 -0.00001 -0.00004 2.12986 A60 2.11750 0.00000 0.00003 0.00001 0.00003 2.11753 A61 2.12185 0.00000 -0.00001 0.00000 -0.00001 2.12184 A62 2.08014 0.00000 0.00002 0.00000 0.00002 2.08016 A63 2.08119 0.00000 -0.00001 0.00000 -0.00001 2.08118 A64 2.11976 0.00000 0.00001 -0.00001 0.00000 2.11976 A65 2.07711 0.00000 -0.00001 0.00000 -0.00001 2.07710 A66 2.08631 0.00000 0.00000 0.00001 0.00001 2.08632 A67 2.05949 0.00000 0.00001 0.00000 0.00000 2.05950 A68 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A69 2.12614 0.00000 -0.00001 0.00000 0.00000 2.12613 A70 2.13567 0.00003 0.00003 0.00003 0.00006 2.13573 A71 2.11299 -0.00003 0.00001 -0.00004 -0.00002 2.11297 A72 2.03442 -0.00001 -0.00005 0.00001 -0.00004 2.03438 A73 2.11469 0.00003 0.00005 0.00001 0.00006 2.11475 A74 2.09209 -0.00003 -0.00004 -0.00002 -0.00006 2.09203 A75 2.07640 0.00000 -0.00001 0.00001 0.00000 2.07640 A76 2.08311 0.00000 0.00002 0.00000 0.00001 2.08312 A77 2.12806 0.00002 0.00000 0.00002 0.00003 2.12808 A78 2.07202 -0.00002 -0.00002 -0.00002 -0.00004 2.07198 A79 2.09763 0.00000 0.00000 0.00000 0.00000 2.09763 A80 2.06292 0.00000 0.00002 0.00001 0.00004 2.06295 A81 2.12264 -0.00001 -0.00002 -0.00002 -0.00004 2.12260 A82 2.11395 0.00000 -0.00001 -0.00001 -0.00002 2.11394 A83 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A84 2.08853 0.00000 0.00002 0.00000 0.00002 2.08855 A85 2.07839 0.00000 0.00001 0.00000 0.00001 2.07840 A86 2.10149 0.00000 0.00001 0.00000 0.00001 2.10150 A87 2.10331 0.00000 -0.00002 0.00000 -0.00002 2.10329 A88 2.11688 0.00000 -0.00001 0.00000 -0.00001 2.11687 A89 2.06797 0.00000 0.00003 0.00002 0.00004 2.06802 A90 2.09834 -0.00001 -0.00002 -0.00001 -0.00003 2.09830 A91 1.87096 -0.00001 -0.00007 0.00007 0.00000 1.87096 D1 -0.00105 0.00000 -0.00010 -0.00009 -0.00019 -0.00124 D2 -3.12895 0.00000 -0.00012 0.00008 -0.00003 -3.12899 D3 3.12202 0.00000 0.00004 -0.00006 -0.00002 3.12201 D4 -0.00588 0.00000 0.00002 0.00012 0.00014 -0.00574 D5 -0.02493 0.00000 0.00007 0.00014 0.00021 -0.02473 D6 3.11328 0.00000 0.00016 0.00006 0.00022 3.11351 D7 3.13520 0.00000 -0.00007 0.00010 0.00004 3.13523 D8 -0.00977 0.00000 0.00003 0.00003 0.00005 -0.00972 D9 0.03768 0.00000 0.00006 0.00002 0.00008 0.03777 D10 -3.10203 0.00001 0.00038 0.00041 0.00079 -3.10124 D11 -3.11804 0.00000 0.00008 -0.00016 -0.00007 -3.11811 D12 0.02544 0.00001 0.00040 0.00023 0.00063 0.02607 D13 0.18657 0.00000 0.00172 0.00055 0.00227 0.18884 D14 -2.95819 0.00001 0.00169 0.00071 0.00240 -2.95579 D15 -2.94099 0.00000 0.00170 0.00074 0.00243 -2.93855 D16 0.19744 0.00001 0.00167 0.00089 0.00256 0.20000 D17 -0.04766 0.00000 0.00001 0.00000 0.00000 -0.04766 D18 3.12918 0.00001 0.00020 0.00013 0.00033 3.12951 D19 3.09213 -0.00001 -0.00030 -0.00037 -0.00067 3.09146 D20 -0.01421 0.00000 -0.00011 -0.00024 -0.00035 -0.01456 D21 0.02119 0.00000 -0.00004 0.00005 0.00001 0.02121 D22 -3.11533 0.00000 -0.00012 0.00014 0.00002 -3.11531 D23 3.12554 -0.00001 -0.00025 -0.00009 -0.00033 3.12520 D24 -0.01099 -0.00001 -0.00033 0.00000 -0.00033 -0.01132 D25 -2.52742 -0.00002 -0.00175 0.00069 -0.00106 -2.52848 D26 0.65081 -0.00001 -0.00155 0.00083 -0.00072 0.65008 D27 0.01478 0.00000 0.00000 -0.00012 -0.00012 0.01466 D28 -3.12335 0.00000 -0.00010 -0.00004 -0.00014 -3.12348 D29 -3.13197 0.00000 0.00008 -0.00021 -0.00012 -3.13209 D30 0.01310 0.00000 -0.00002 -0.00013 -0.00014 0.01295 D31 -2.82209 0.00001 0.00125 0.00109 0.00234 -2.81975 D32 0.32560 0.00000 0.00094 0.00120 0.00214 0.32775 D33 0.31606 0.00001 0.00135 0.00101 0.00236 0.31842 D34 -2.81943 0.00000 0.00104 0.00113 0.00216 -2.81727 D35 -3.13928 -0.00001 -0.00006 -0.00012 -0.00019 -3.13947 D36 0.00518 -0.00001 -0.00004 -0.00026 -0.00031 0.00487 D37 3.13518 0.00000 -0.00006 0.00009 0.00003 3.13521 D38 0.09096 0.00000 0.00090 -0.00030 0.00061 0.09157 D39 -0.00923 0.00001 -0.00008 0.00023 0.00015 -0.00908 D40 -3.05345 0.00000 0.00088 -0.00016 0.00072 -3.05272 D41 -3.09357 -0.00002 -0.00017 -0.00009 -0.00025 -3.09382 D42 0.06348 -0.00001 -0.00009 -0.00002 -0.00011 0.06338 D43 3.12812 0.00001 0.00013 -0.00004 0.00009 3.12821 D44 0.15816 0.00000 0.00062 0.00024 0.00086 0.15902 D45 -0.01889 0.00002 0.00040 -0.00014 0.00026 -0.01863 D46 -2.98886 0.00001 0.00090 0.00013 0.00103 -2.98782 D47 -3.13628 -0.00001 -0.00014 -0.00003 -0.00017 -3.13645 D48 0.01087 -0.00002 -0.00043 0.00008 -0.00035 0.01053 D49 0.00073 0.00001 0.00015 0.00020 0.00035 0.00108 D50 -3.14016 0.00001 0.00007 0.00015 0.00022 -3.13994 D51 -0.00612 -0.00001 -0.00020 -0.00006 -0.00026 -0.00638 D52 3.13783 -0.00001 -0.00022 -0.00011 -0.00033 3.13750 D53 3.13486 0.00000 -0.00013 -0.00002 -0.00015 3.13471 D54 -0.00438 0.00000 -0.00015 -0.00007 -0.00022 -0.00460 D55 -3.13877 0.00001 0.00018 0.00008 0.00026 -3.13851 D56 0.00163 0.00000 0.00010 0.00001 0.00011 0.00174 D57 0.00358 0.00000 0.00009 0.00003 0.00012 0.00370 D58 -3.13921 0.00000 0.00001 -0.00004 -0.00003 -3.13924 D59 0.00886 0.00000 0.00017 -0.00009 0.00007 0.00894 D60 3.05340 0.00001 -0.00079 0.00030 -0.00049 3.05291 D61 -3.13544 0.00000 0.00019 -0.00004 0.00015 -3.13529 D62 -0.09091 0.00001 -0.00076 0.00035 -0.00041 -0.09132 D63 0.00212 0.00000 0.00009 0.00006 0.00014 0.00226 D64 -3.14042 0.00000 0.00005 0.00000 0.00005 -3.14036 D65 -3.13636 0.00000 0.00005 0.00000 0.00005 -3.13630 D66 0.00429 0.00000 0.00002 -0.00006 -0.00004 0.00425 D67 0.01787 -0.00001 -0.00019 0.00014 -0.00005 0.01782 D68 -3.12761 -0.00001 -0.00018 0.00013 -0.00006 -3.12767 D69 2.98765 0.00000 -0.00070 -0.00014 -0.00085 2.98680 D70 -0.15783 0.00000 -0.00069 -0.00016 -0.00085 -0.15869 D71 -0.01210 0.00000 -0.00006 -0.00010 -0.00016 -0.01226 D72 3.13011 0.00000 -0.00001 -0.00006 -0.00007 3.13004 D73 3.13287 0.00000 -0.00007 -0.00009 -0.00015 3.13272 D74 -0.00811 0.00000 -0.00001 -0.00005 -0.00006 -0.00817 D75 -3.13351 0.00000 0.00005 0.00001 0.00006 -3.13345 D76 0.00797 0.00000 0.00002 0.00002 0.00004 0.00801 D77 0.00362 0.00000 0.00006 -0.00001 0.00005 0.00367 D78 -3.13809 0.00000 0.00003 0.00000 0.00003 -3.13806 D79 0.00107 0.00002 0.00030 0.00001 0.00031 0.00138 D80 -3.14122 0.00001 0.00024 -0.00003 0.00021 -3.14101 D81 0.00672 0.00000 -0.00001 0.00005 0.00005 0.00676 D82 -3.13797 0.00000 -0.00002 0.00001 -0.00001 -3.13798 D83 -3.13413 0.00000 0.00006 0.00010 0.00016 -3.13397 D84 0.00438 0.00000 0.00005 0.00005 0.00010 0.00448 D85 -0.00082 0.00000 0.00002 0.00001 0.00003 -0.00079 D86 3.14055 0.00000 -0.00004 -0.00001 -0.00006 3.14050 D87 -3.14119 0.00000 0.00010 0.00009 0.00019 -3.14100 D88 0.00018 0.00000 0.00004 0.00006 0.00010 0.00028 D89 -0.00141 0.00000 -0.00009 -0.00002 -0.00011 -0.00152 D90 3.14123 0.00000 -0.00005 -0.00001 -0.00006 3.14117 D91 3.14040 0.00000 -0.00002 0.00001 -0.00002 3.14038 D92 -0.00015 0.00000 0.00002 0.00002 0.00003 -0.00012 D93 0.00075 0.00000 0.00003 -0.00001 0.00002 0.00077 D94 -3.13990 0.00000 0.00007 0.00004 0.00010 -3.13979 D95 3.14130 0.00000 -0.00001 -0.00003 -0.00003 3.14127 D96 0.00065 0.00000 0.00003 0.00003 0.00006 0.00070 D97 0.00192 0.00000 -0.00008 0.00006 -0.00002 0.00190 D98 -3.14128 0.00000 0.00000 0.00001 0.00001 -3.14127 D99 -3.13956 0.00000 -0.00005 0.00005 -0.00001 -3.13956 D100 0.00043 0.00000 0.00003 0.00000 0.00003 0.00046 D101 -0.00307 0.00000 0.00007 -0.00005 0.00001 -0.00305 D102 3.13943 0.00000 0.00007 -0.00003 0.00004 3.13947 D103 3.14014 0.00000 -0.00002 0.00000 -0.00002 3.14011 D104 -0.00055 0.00000 -0.00001 0.00001 0.00000 -0.00055 D105 -0.00139 0.00000 -0.00002 -0.00001 -0.00003 -0.00142 D106 -3.13984 0.00000 -0.00001 0.00004 0.00003 -3.13981 D107 3.13929 0.00000 -0.00002 -0.00002 -0.00005 3.13924 D108 0.00084 0.00000 -0.00002 0.00002 0.00001 0.00085 D109 0.00941 0.00000 -0.00015 -0.00018 -0.00033 0.00908 D110 -3.13057 0.00000 -0.00017 -0.00023 -0.00040 -3.13097 D111 3.13620 -0.00001 -0.00022 -0.00025 -0.00047 3.13572 D112 -0.00379 -0.00001 -0.00024 -0.00030 -0.00054 -0.00433 D113 3.13947 0.00000 0.00002 0.00000 0.00003 3.13949 D114 -0.00380 0.00000 0.00008 -0.00003 0.00004 -0.00376 D115 -0.00372 0.00000 0.00004 0.00005 0.00009 -0.00363 D116 3.13620 0.00000 0.00009 0.00002 0.00011 3.13631 D117 -3.13923 0.00000 -0.00003 0.00005 0.00002 -3.13920 D118 0.00164 0.00000 -0.00001 0.00003 0.00003 0.00167 D119 0.00394 0.00000 -0.00004 0.00000 -0.00004 0.00390 D120 -3.13837 0.00000 -0.00002 -0.00001 -0.00004 -3.13841 D121 0.00123 0.00000 -0.00001 -0.00007 -0.00008 0.00115 D122 -3.14066 0.00000 0.00001 -0.00006 -0.00005 -3.14071 D123 -3.13875 0.00000 -0.00006 -0.00004 -0.00010 -3.13885 D124 0.00255 0.00000 -0.00004 -0.00003 -0.00007 0.00248 D125 -0.00349 0.00000 0.00017 0.00014 0.00031 -0.00317 D126 3.13644 0.00001 0.00022 0.00011 0.00033 3.13677 D127 0.00118 0.00000 -0.00002 0.00004 0.00002 0.00120 D128 -3.14138 0.00000 0.00002 0.00001 0.00002 -3.14135 D129 -3.14010 0.00000 -0.00004 0.00003 -0.00002 -3.14012 D130 0.00052 0.00000 -0.00001 0.00000 -0.00001 0.00051 D131 -0.00103 0.00000 0.00002 0.00002 0.00004 -0.00100 D132 3.13996 0.00000 0.00002 0.00004 0.00006 3.14003 D133 3.14153 0.00000 -0.00002 0.00005 0.00003 3.14156 D134 -0.00065 0.00000 -0.00001 0.00007 0.00006 -0.00060 D135 -0.00157 0.00000 0.00002 -0.00004 -0.00002 -0.00160 D136 3.14075 0.00000 0.00000 -0.00002 -0.00003 3.14072 D137 3.14061 0.00000 0.00001 -0.00006 -0.00005 3.14056 D138 -0.00025 0.00000 -0.00001 -0.00004 -0.00005 -0.00030 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014916 0.001800 NO RMS Displacement 0.002323 0.001200 NO Predicted change in Energy=-1.439455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410685 0.576903 0.009482 2 6 0 -1.347232 -0.822524 -0.037180 3 6 0 -0.098873 -1.451856 -0.126243 4 6 0 1.082958 -0.700441 -0.123496 5 6 0 1.007542 0.698446 -0.088524 6 6 0 -0.238779 1.340674 -0.030889 7 6 0 -2.599400 -1.587499 -0.008718 8 7 0 2.301865 -1.401324 -0.200918 9 6 0 -0.346590 2.804730 -0.015993 10 7 0 -3.799946 -1.064064 -0.145526 11 6 0 -4.678677 -2.127332 -0.053968 12 6 0 -3.969501 -3.337843 0.147754 13 7 0 -2.640210 -2.960837 0.164695 14 7 0 0.686665 3.635419 -0.419678 15 6 0 0.238434 4.937417 -0.292634 16 6 0 -1.076624 4.811190 0.220277 17 7 0 -1.406867 3.477064 0.378301 18 6 0 -6.078139 -2.145971 -0.131903 19 6 0 -6.722522 -3.370549 -0.001497 20 6 0 -5.999746 -4.564317 0.202365 21 6 0 -4.609734 -4.571202 0.280441 22 6 0 0.825884 6.175098 -0.559449 23 6 0 0.054448 7.303048 -0.292026 24 6 0 -1.253303 7.197548 0.224553 25 6 0 -1.832164 5.961121 0.486612 26 6 0 3.354200 -0.985169 0.426128 27 6 0 4.634483 -1.651915 0.318859 28 6 0 4.798647 -2.804848 -0.500873 29 6 0 6.057825 -3.419907 -0.578961 30 6 0 7.130563 -2.907731 0.138231 31 6 0 6.983613 -1.773439 0.952856 32 6 0 5.744449 -1.160208 1.036021 33 8 0 3.783191 -3.325656 -1.202817 34 1 0 -2.373561 1.069627 0.059952 35 1 0 -0.005793 -2.530512 -0.201952 36 1 0 1.926684 1.275371 -0.111528 37 1 0 -1.855658 -3.561431 0.359893 38 1 0 1.537560 3.343177 -0.873011 39 1 0 -6.627995 -1.223918 -0.288338 40 1 0 -7.805996 -3.414114 -0.056807 41 1 0 -6.539973 -5.501141 0.299847 42 1 0 -4.057479 -5.493010 0.435849 43 1 0 1.833222 6.261055 -0.955486 44 1 0 0.470863 8.287139 -0.484709 45 1 0 -1.817164 8.104688 0.419590 46 1 0 -2.838385 5.873017 0.882509 47 1 0 3.311628 -0.106937 1.083509 48 1 0 6.161932 -4.296301 -1.209504 49 1 0 8.098182 -3.396101 0.066038 50 1 0 7.829290 -1.383885 1.509362 51 1 0 5.609578 -0.281165 1.661920 52 1 0 2.980511 -2.764668 -1.020067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941428 0.0814981 0.0443558 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4608108237 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1389.38263884 A.U. after 8 cycles Convg = 0.4339D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005922 0.000006787 0.000017373 2 6 0.000000740 -0.000003022 -0.000012409 3 6 0.000012574 -0.000005989 0.000001280 4 6 0.000000876 0.000008259 0.000012574 5 6 -0.000004471 -0.000003637 -0.000007283 6 6 0.000007743 -0.000002930 -0.000011297 7 6 -0.000013860 -0.000001979 -0.000007522 8 7 -0.000002342 -0.000000292 -0.000002841 9 6 0.000007496 0.000003220 0.000013657 10 7 0.000005717 -0.000003947 -0.000000070 11 6 -0.000005667 0.000003215 0.000004655 12 6 0.000004016 -0.000007088 -0.000005585 13 7 -0.000001088 0.000015376 0.000013946 14 7 -0.000001536 -0.000004949 -0.000000218 15 6 0.000003026 0.000000991 -0.000002904 16 6 -0.000004155 0.000001310 0.000002455 17 7 -0.000000845 -0.000003981 -0.000006326 18 6 -0.000001242 0.000001893 -0.000003862 19 6 0.000000386 0.000000041 -0.000000151 20 6 -0.000000694 0.000000578 -0.000002309 21 6 0.000001152 0.000004049 0.000001114 22 6 -0.000000008 -0.000000466 -0.000000720 23 6 0.000001677 -0.000001261 -0.000000828 24 6 0.000001725 -0.000000506 0.000002903 25 6 0.000001102 -0.000001057 -0.000003093 26 6 -0.000002005 -0.000007479 -0.000004481 27 6 -0.000001297 -0.000002930 0.000002145 28 6 -0.000002656 0.000005276 -0.000001102 29 6 0.000000671 0.000000222 0.000000232 30 6 0.000000094 -0.000000187 0.000001521 31 6 -0.000000330 -0.000000509 -0.000000554 32 6 0.000000531 0.000000729 0.000000194 33 8 -0.000003207 -0.000004066 0.000002661 34 1 0.000000611 -0.000000092 -0.000002213 35 1 -0.000003092 0.000003505 0.000000460 36 1 0.000001558 0.000002042 0.000000622 37 1 0.000005023 -0.000005781 -0.000000988 38 1 -0.000001670 0.000001095 0.000000011 39 1 -0.000000417 0.000000312 -0.000000317 40 1 -0.000000586 0.000000616 -0.000000780 41 1 -0.000000438 0.000001654 -0.000000359 42 1 0.000000099 0.000000644 -0.000000389 43 1 0.000000460 -0.000000830 0.000000814 44 1 0.000000168 -0.000000974 -0.000000064 45 1 -0.000000177 -0.000000625 -0.000000439 46 1 0.000000241 -0.000000385 -0.000000828 47 1 -0.000002359 0.000002657 0.000000785 48 1 -0.000000009 -0.000000476 0.000000721 49 1 0.000000113 -0.000000342 0.000000195 50 1 0.000000087 -0.000000256 0.000000598 51 1 0.000000257 -0.000000300 -0.000000347 52 1 0.000001932 0.000001865 -0.000000634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017373 RMS 0.000004322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010028 RMS 0.000002169 Search for a local minimum. Step number 68 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 63 64 65 66 67 68 DE= -2.80D-07 DEPred=-1.44D-07 R= 1.94D+00 Trust test= 1.94D+00 RLast= 7.40D-03 DXMaxT set to 8.84D-02 ITU= 0 1 1 -1 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 0 ITU= 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00119 0.00220 0.00319 0.00726 0.00875 Eigenvalues --- 0.01204 0.01471 0.01538 0.01713 0.01757 Eigenvalues --- 0.01813 0.01830 0.01857 0.01923 0.01928 Eigenvalues --- 0.01933 0.01949 0.01979 0.02005 0.02012 Eigenvalues --- 0.02023 0.02026 0.02029 0.02048 0.02050 Eigenvalues --- 0.02065 0.02075 0.02078 0.02096 0.02099 Eigenvalues --- 0.02103 0.02112 0.02113 0.02116 0.02123 Eigenvalues --- 0.02137 0.02154 0.02160 0.02171 0.02216 Eigenvalues --- 0.02223 0.02274 0.02371 0.02878 0.03405 Eigenvalues --- 0.03751 0.03887 0.04249 0.07334 0.13071 Eigenvalues --- 0.13370 0.14309 0.15141 0.15303 0.15722 Eigenvalues --- 0.15871 0.15918 0.15978 0.15993 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16036 0.20004 0.20437 0.21491 Eigenvalues --- 0.21857 0.21970 0.22361 0.22400 0.22698 Eigenvalues --- 0.22752 0.23139 0.23319 0.23463 0.23777 Eigenvalues --- 0.23939 0.24044 0.24413 0.24559 0.24664 Eigenvalues --- 0.24766 0.25004 0.25351 0.25852 0.27257 Eigenvalues --- 0.28226 0.29150 0.31490 0.33361 0.33387 Eigenvalues --- 0.33392 0.33407 0.33412 0.33436 0.33461 Eigenvalues --- 0.33506 0.33534 0.33562 0.33595 0.33626 Eigenvalues --- 0.33650 0.33797 0.34067 0.34162 0.35183 Eigenvalues --- 0.35997 0.37209 0.38030 0.38322 0.39715 Eigenvalues --- 0.39799 0.40586 0.40653 0.40811 0.41049 Eigenvalues --- 0.41363 0.41494 0.41943 0.42114 0.42532 Eigenvalues --- 0.42905 0.43266 0.43844 0.44068 0.44597 Eigenvalues --- 0.44679 0.44931 0.45643 0.45908 0.46381 Eigenvalues --- 0.46509 0.47217 0.47458 0.47478 0.48157 Eigenvalues --- 0.48553 0.48839 0.49784 0.50409 0.52394 Eigenvalues --- 0.56733 0.58519 0.59138 0.69949 0.76706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.93814239D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88711 0.06407 0.01444 0.00280 0.03158 Iteration 1 RMS(Cart)= 0.00034583 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64872 -0.00001 0.00000 -0.00001 -0.00001 2.64871 R2 2.64450 0.00001 0.00001 0.00001 0.00002 2.64452 R3 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R4 2.64723 0.00001 0.00000 0.00001 0.00001 2.64724 R5 2.77341 0.00001 0.00000 0.00001 0.00001 2.77342 R6 2.64653 -0.00001 0.00000 -0.00002 -0.00002 2.64651 R7 2.05094 0.00000 0.00000 0.00000 0.00000 2.05094 R8 2.64818 0.00000 0.00001 0.00000 0.00001 2.64818 R9 2.66107 -0.00001 -0.00001 -0.00001 -0.00001 2.66106 R10 2.65175 -0.00001 -0.00001 0.00000 -0.00001 2.65174 R11 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R12 2.77430 0.00000 -0.00001 -0.00001 -0.00001 2.77428 R13 2.48843 0.00000 0.00000 -0.00001 -0.00001 2.48842 R14 2.61698 0.00001 0.00000 0.00001 0.00001 2.61699 R15 2.44483 -0.00001 0.00000 0.00000 0.00000 2.44483 R16 2.61891 0.00000 0.00000 0.00000 0.00000 2.61890 R17 2.48676 0.00001 0.00000 0.00001 0.00001 2.48677 R18 2.61240 0.00000 0.00000 0.00000 0.00000 2.61240 R19 2.67846 0.00000 0.00000 0.00000 0.00000 2.67846 R20 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R21 2.61127 0.00000 0.00000 0.00000 0.00000 2.61126 R22 2.63796 0.00000 0.00000 0.00000 0.00000 2.63796 R23 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 R24 2.61319 0.00000 0.00000 0.00000 0.00000 2.61319 R25 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90378 R26 2.67807 0.00000 0.00000 0.00000 0.00000 2.67808 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61434 0.00000 0.00000 -0.00001 -0.00001 2.61433 R29 2.64839 0.00000 0.00000 0.00000 0.00000 2.64840 R30 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R31 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R32 2.66515 0.00000 0.00000 0.00000 0.00000 2.66515 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63091 0.00000 0.00000 0.00000 0.00000 2.63092 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R37 2.63134 0.00000 0.00000 0.00000 0.00000 2.63134 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66458 0.00000 0.00000 0.00000 0.00000 2.66458 R40 2.05187 0.00000 0.00000 0.00000 0.00000 2.05186 R41 2.62700 0.00000 0.00000 0.00000 0.00000 2.62699 R42 2.05179 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R44 2.73533 0.00000 0.00000 0.00000 0.00000 2.73533 R45 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 R46 2.69123 0.00000 0.00000 0.00000 0.00000 2.69122 R47 2.66453 0.00000 0.00000 0.00000 0.00000 2.66453 R48 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R49 2.53189 0.00000 0.00000 0.00000 0.00000 2.53189 R50 2.62356 0.00000 0.00000 0.00000 0.00000 2.62356 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65359 0.00000 0.00000 0.00000 0.00000 2.65359 R53 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R54 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R57 1.88253 0.00000 0.00000 -0.00001 -0.00001 1.88252 A1 2.10139 0.00000 0.00000 0.00000 0.00000 2.10140 A2 2.08994 0.00000 0.00000 0.00001 0.00001 2.08995 A3 2.09171 0.00000 0.00000 -0.00001 -0.00001 2.09169 A4 2.08403 0.00000 0.00000 0.00001 0.00001 2.08404 A5 2.07275 0.00000 -0.00001 0.00002 0.00002 2.07277 A6 2.12632 0.00000 0.00001 -0.00004 -0.00003 2.12629 A7 2.10696 0.00000 0.00000 -0.00002 -0.00002 2.10695 A8 2.12628 0.00000 0.00000 -0.00002 -0.00002 2.12627 A9 2.04993 0.00000 0.00000 0.00004 0.00003 2.04997 A10 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A11 2.05250 0.00000 -0.00001 0.00003 0.00002 2.05253 A12 2.14695 -0.00001 0.00001 -0.00003 -0.00003 2.14692 A13 2.10098 0.00000 0.00000 0.00002 0.00002 2.10099 A14 2.07656 0.00000 0.00000 -0.00004 -0.00004 2.07652 A15 2.10564 0.00000 0.00000 0.00002 0.00002 2.10566 A16 2.08883 0.00000 0.00000 -0.00002 -0.00002 2.08881 A17 2.07429 0.00001 0.00001 0.00001 0.00002 2.07431 A18 2.12005 -0.00001 0.00000 0.00001 0.00001 2.12006 A19 2.17566 0.00000 -0.00001 0.00003 0.00002 2.17568 A20 2.14656 -0.00001 0.00001 -0.00004 -0.00003 2.14652 A21 1.96096 0.00000 0.00000 0.00002 0.00002 1.96098 A22 2.11452 -0.00001 0.00001 -0.00005 -0.00004 2.11448 A23 2.14129 0.00000 -0.00001 0.00003 0.00002 2.14131 A24 2.17940 0.00001 0.00001 0.00000 0.00000 2.17940 A25 1.96249 0.00000 0.00000 -0.00002 -0.00002 1.96246 A26 1.84098 0.00000 0.00000 -0.00001 -0.00001 1.84097 A27 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A28 2.26679 0.00000 0.00000 -0.00001 -0.00001 2.26679 A29 2.08988 0.00000 0.00000 0.00001 0.00001 2.08989 A30 1.82353 0.00000 0.00000 0.00001 0.00001 1.82355 A31 2.13960 0.00000 0.00000 -0.00001 -0.00001 2.13959 A32 2.32005 0.00000 0.00000 0.00000 -0.00001 2.32004 A33 1.87274 0.00000 -0.00001 -0.00001 -0.00002 1.87272 A34 2.20519 0.00000 0.00000 -0.00001 -0.00001 2.20519 A35 2.20068 0.00001 0.00000 0.00004 0.00003 2.20071 A36 1.87123 0.00000 0.00000 0.00002 0.00002 1.87124 A37 2.19804 0.00000 0.00000 0.00002 0.00002 2.19806 A38 2.19967 0.00000 0.00000 -0.00001 0.00000 2.19967 A39 1.82365 0.00000 0.00000 0.00000 0.00000 1.82365 A40 2.31981 0.00000 0.00000 0.00000 0.00000 2.31981 A41 2.13972 0.00000 0.00000 0.00000 0.00000 2.13972 A42 1.92703 0.00000 0.00000 -0.00001 -0.00001 1.92702 A43 2.08973 0.00000 0.00000 0.00000 -0.00001 2.08973 A44 2.26643 0.00000 0.00000 0.00001 0.00001 2.26644 A45 1.84019 0.00000 0.00000 0.00002 0.00002 1.84020 A46 2.05936 0.00000 0.00000 -0.00001 -0.00001 2.05935 A47 2.09753 0.00000 0.00000 0.00000 0.00001 2.09754 A48 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A49 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A50 2.08658 0.00000 0.00000 0.00000 0.00000 2.08657 A51 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A52 2.12229 0.00000 0.00000 0.00001 0.00001 2.12230 A53 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-0.00817 0.00000 0.00000 0.00000 0.00001 -0.00816 D75 -3.13345 0.00000 0.00000 0.00000 0.00000 -3.13346 D76 0.00801 0.00000 -0.00001 0.00000 -0.00001 0.00800 D77 0.00367 0.00000 0.00000 0.00000 0.00000 0.00367 D78 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D79 0.00138 0.00000 0.00000 0.00003 0.00004 0.00142 D80 -3.14101 0.00000 0.00001 0.00003 0.00004 -3.14097 D81 0.00676 0.00000 -0.00001 -0.00001 -0.00002 0.00675 D82 -3.13798 0.00000 0.00000 0.00000 -0.00001 -3.13798 D83 -3.13397 0.00000 -0.00001 -0.00001 -0.00002 -3.13399 D84 0.00448 0.00000 -0.00001 -0.00001 -0.00001 0.00447 D85 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00076 D86 3.14050 0.00000 0.00000 0.00001 0.00001 3.14051 D87 -3.14100 0.00000 -0.00001 0.00001 0.00000 -3.14100 D88 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00027 D89 -0.00152 0.00000 0.00000 -0.00002 -0.00002 -0.00154 D90 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14114 D91 3.14038 0.00000 0.00000 -0.00001 -0.00001 3.14037 D92 -0.00012 0.00000 0.00000 -0.00001 -0.00002 -0.00013 D93 0.00077 0.00000 0.00001 -0.00002 -0.00001 0.00076 D94 -3.13979 0.00000 0.00000 0.00001 0.00001 -3.13979 D95 3.14127 0.00000 0.00000 -0.00001 0.00000 3.14126 D96 0.00070 0.00000 0.00000 0.00002 0.00001 0.00072 D97 0.00190 0.00000 -0.00001 0.00000 0.00000 0.00189 D98 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D99 -3.13956 0.00000 0.00000 0.00001 0.00000 -3.13956 D100 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D101 -0.00305 0.00000 0.00000 -0.00001 0.00000 -0.00305 D102 3.13947 0.00000 0.00000 0.00000 0.00001 3.13948 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00055 0.00000 0.00000 0.00001 0.00001 -0.00054 D105 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00140 D106 -3.13981 0.00000 0.00000 0.00001 0.00000 -3.13980 D107 3.13924 0.00000 0.00000 0.00000 0.00000 3.13925 D108 0.00085 0.00000 0.00000 0.00000 -0.00001 0.00084 D109 0.00908 0.00000 0.00003 -0.00003 0.00000 0.00908 D110 -3.13097 0.00000 0.00003 -0.00001 0.00002 -3.13096 D111 3.13572 0.00000 0.00001 -0.00009 -0.00008 3.13564 D112 -0.00433 0.00000 0.00002 -0.00008 -0.00006 -0.00439 D113 3.13949 0.00000 0.00000 -0.00001 -0.00001 3.13948 D114 -0.00376 0.00000 0.00000 0.00003 0.00003 -0.00372 D115 -0.00363 0.00000 0.00000 -0.00002 -0.00003 -0.00366 D116 3.13631 0.00000 0.00000 0.00001 0.00001 3.13632 D117 -3.13920 0.00000 0.00000 0.00000 0.00000 -3.13921 D118 0.00167 0.00000 0.00000 -0.00001 -0.00001 0.00166 D119 0.00390 0.00000 0.00000 0.00001 0.00001 0.00391 D120 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D121 0.00115 0.00000 0.00000 0.00002 0.00002 0.00117 D122 -3.14071 0.00000 0.00001 0.00003 0.00003 -3.14068 D123 -3.13885 0.00000 0.00000 -0.00002 -0.00002 -3.13886 D124 0.00248 0.00000 0.00000 -0.00001 -0.00001 0.00247 D125 -0.00317 0.00000 -0.00001 -0.00002 -0.00003 -0.00320 D126 3.13677 0.00000 -0.00001 0.00002 0.00001 3.13679 D127 0.00120 0.00000 0.00000 0.00000 -0.00001 0.00119 D128 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14135 D129 -3.14012 0.00000 0.00000 -0.00001 -0.00002 -3.14014 D130 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D131 -0.00100 0.00000 0.00000 0.00000 -0.00001 -0.00100 D132 3.14003 0.00000 0.00000 0.00000 -0.00001 3.14002 D133 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D134 -0.00060 0.00000 -0.00001 -0.00001 -0.00002 -0.00062 D135 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D136 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D137 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D138 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00029 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002108 0.001800 NO RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-5.926242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410609 0.577175 0.009393 2 6 0 -1.347460 -0.822257 -0.037305 3 6 0 -0.099239 -1.451878 -0.126335 4 6 0 1.082746 -0.700722 -0.123524 5 6 0 1.007635 0.698186 -0.088574 6 6 0 -0.238532 1.340704 -0.030973 7 6 0 -2.599784 -1.586986 -0.008812 8 7 0 2.301512 -1.401833 -0.200973 9 6 0 -0.346008 2.804777 -0.016070 10 7 0 -3.800214 -1.063377 -0.145920 11 6 0 -4.679142 -2.126464 -0.054152 12 6 0 -3.970194 -3.337041 0.147984 13 7 0 -2.640839 -2.960272 0.165004 14 7 0 0.687591 3.635263 -0.419292 15 6 0 0.239630 4.937359 -0.292322 16 6 0 -1.075687 4.811408 0.219995 17 7 0 -1.406311 3.477350 0.377763 18 6 0 -6.078598 -2.144868 -0.132245 19 6 0 -6.723210 -3.369297 -0.001579 20 6 0 -6.000667 -4.563130 0.202727 21 6 0 -4.610665 -4.570244 0.280974 22 6 0 0.827505 6.174920 -0.558765 23 6 0 0.056234 7.303038 -0.291579 24 6 0 -1.251773 7.197810 0.224409 25 6 0 -1.831061 5.961505 0.486091 26 6 0 3.353928 -0.985809 0.426024 27 6 0 4.634094 -1.652779 0.318780 28 6 0 4.798042 -2.805799 -0.500870 29 6 0 6.057118 -3.421071 -0.578946 30 6 0 7.129953 -2.909036 0.138201 31 6 0 6.983208 -1.774670 0.952761 32 6 0 5.744151 -1.161219 1.035902 33 8 0 3.782493 -3.326461 -1.202784 34 1 0 -2.373375 1.070117 0.059855 35 1 0 -0.006421 -2.530558 -0.202021 36 1 0 1.926926 1.274876 -0.111550 37 1 0 -1.856399 -3.560935 0.360446 38 1 0 1.538665 3.342867 -0.872177 39 1 0 -6.628272 -1.222764 -0.289018 40 1 0 -7.806685 -3.412687 -0.057015 41 1 0 -6.541072 -5.499829 0.300429 42 1 0 -4.058592 -5.492104 0.436719 43 1 0 1.835041 6.260659 -0.954346 44 1 0 0.472978 8.287043 -0.483983 45 1 0 -1.815499 8.105071 0.419278 46 1 0 -2.837481 5.873621 0.881531 47 1 0 3.311483 -0.107563 1.083398 48 1 0 6.161073 -4.297512 -1.209449 49 1 0 8.097492 -3.397565 0.066014 50 1 0 7.828958 -1.385232 1.509235 51 1 0 5.609442 -0.282110 1.661743 52 1 0 2.979929 -2.765312 -1.020044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941435 0.0814987 0.0443558 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4648652415 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1389.38263889 A.U. after 6 cycles Convg = 0.8420D-08 -V/T = 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003914 -0.000000441 0.000010486 2 6 -0.000001654 0.000003413 -0.000007670 3 6 0.000007215 -0.000000534 0.000000724 4 6 0.000000782 -0.000003509 0.000006810 5 6 -0.000002900 0.000000065 -0.000005674 6 6 0.000004695 0.000000062 -0.000004637 7 6 -0.000002856 -0.000001545 -0.000007562 8 7 0.000001472 0.000003365 -0.000003871 9 6 0.000000836 -0.000003995 0.000001557 10 7 0.000006427 -0.000001259 -0.000000763 11 6 -0.000003493 0.000000126 0.000004622 12 6 0.000000236 -0.000000650 -0.000001404 13 7 -0.000005883 0.000008977 0.000004339 14 7 0.000000329 0.000000332 -0.000000770 15 6 0.000001368 -0.000000786 -0.000000655 16 6 -0.000002070 -0.000001132 0.000004688 17 7 -0.000001191 0.000004128 -0.000002504 18 6 0.000000040 -0.000000416 -0.000001485 19 6 -0.000000025 0.000001860 0.000000759 20 6 -0.000001071 0.000000641 -0.000000799 21 6 -0.000000331 0.000002006 0.000000148 22 6 0.000000815 -0.000000958 0.000000242 23 6 0.000001268 -0.000000826 -0.000000093 24 6 0.000000346 -0.000000989 0.000001441 25 6 0.000000760 -0.000000731 -0.000001623 26 6 -0.000002089 -0.000001224 0.000002253 27 6 -0.000001319 -0.000000836 -0.000000173 28 6 0.000002541 0.000000906 -0.000001515 29 6 0.000001329 0.000001145 0.000000673 30 6 -0.000000453 -0.000000937 0.000001118 31 6 -0.000000641 -0.000000084 -0.000000595 32 6 0.000001662 0.000000229 0.000000819 33 8 -0.000000836 -0.000002280 0.000003823 34 1 0.000000206 -0.000000240 -0.000001886 35 1 -0.000001550 0.000000706 -0.000000468 36 1 -0.000000504 -0.000000087 -0.000000381 37 1 0.000002552 -0.000004787 -0.000000690 38 1 0.000001697 -0.000000712 0.000000835 39 1 0.000000157 0.000000742 -0.000000607 40 1 -0.000000437 0.000001054 -0.000000274 41 1 -0.000000659 0.000001127 -0.000000213 42 1 -0.000000417 0.000000949 -0.000000147 43 1 0.000000616 -0.000001004 0.000000562 44 1 0.000000279 -0.000000936 -0.000000068 45 1 0.000000266 -0.000000569 -0.000000323 46 1 0.000000200 -0.000000312 -0.000000614 47 1 0.000000874 0.000000631 0.000000825 48 1 -0.000000491 -0.000000024 0.000000761 49 1 -0.000000079 -0.000000143 0.000000626 50 1 0.000000228 -0.000000300 0.000000312 51 1 -0.000000038 -0.000000337 -0.000000056 52 1 -0.000004293 0.000000120 -0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010486 RMS 0.000002441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008082 RMS 0.000001298 Search for a local minimum. Step number 69 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 34 35 37 38 36 40 39 42 43 41 44 45 47 48 49 50 51 53 54 55 56 57 58 60 61 62 59 63 64 65 66 67 69 DE= -4.74D-08 DEPred=-5.93D-09 R= 8.00D+00 Trust test= 8.00D+00 RLast= 1.17D-03 DXMaxT set to 8.84D-02 ITU= 0 0 1 1 -1 0 0 0 0 -1 1 -1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 -1 0 0 0 0 0 0 0 0 0 0 0 1 -1 -1 -1 0 ITU= 0 0 0 -1 1 1 -1 1 1 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 -1 1 0 1 0 1 0 Eigenvalues --- 0.00122 0.00212 0.00323 0.00668 0.00886 Eigenvalues --- 0.01199 0.01454 0.01537 0.01710 0.01759 Eigenvalues --- 0.01811 0.01831 0.01861 0.01923 0.01928 Eigenvalues --- 0.01931 0.01949 0.01979 0.02004 0.02012 Eigenvalues --- 0.02023 0.02025 0.02029 0.02048 0.02051 Eigenvalues --- 0.02065 0.02074 0.02078 0.02096 0.02097 Eigenvalues --- 0.02102 0.02111 0.02113 0.02115 0.02122 Eigenvalues --- 0.02137 0.02154 0.02160 0.02171 0.02216 Eigenvalues --- 0.02223 0.02274 0.02380 0.02876 0.03391 Eigenvalues --- 0.03750 0.03926 0.04323 0.07344 0.13068 Eigenvalues --- 0.13400 0.14291 0.15182 0.15280 0.15734 Eigenvalues --- 0.15864 0.15917 0.15978 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16037 0.20086 0.20231 0.21464 Eigenvalues --- 0.21859 0.21970 0.22356 0.22394 0.22702 Eigenvalues --- 0.22748 0.23109 0.23315 0.23430 0.23773 Eigenvalues --- 0.23963 0.24048 0.24404 0.24544 0.24677 Eigenvalues --- 0.24762 0.24990 0.25325 0.25830 0.27224 Eigenvalues --- 0.28277 0.29304 0.31617 0.33359 0.33386 Eigenvalues --- 0.33392 0.33407 0.33412 0.33435 0.33461 Eigenvalues --- 0.33504 0.33534 0.33561 0.33595 0.33626 Eigenvalues --- 0.33649 0.33798 0.34064 0.34163 0.35165 Eigenvalues --- 0.36002 0.37241 0.38041 0.38317 0.39747 Eigenvalues --- 0.39814 0.40581 0.40655 0.40794 0.41059 Eigenvalues --- 0.41372 0.41484 0.41934 0.42098 0.42507 Eigenvalues --- 0.42869 0.43268 0.43861 0.44079 0.44604 Eigenvalues --- 0.44643 0.44928 0.45630 0.45891 0.46386 Eigenvalues --- 0.46507 0.47213 0.47457 0.47481 0.48186 Eigenvalues --- 0.48555 0.48847 0.49769 0.50451 0.52399 Eigenvalues --- 0.56738 0.58567 0.59429 0.69878 0.76604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-9.15079291D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.79954 0.20974 -0.00880 -0.00087 0.00039 Iteration 1 RMS(Cart)= 0.00011080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64871 -0.00001 0.00000 -0.00001 -0.00001 2.64870 R2 2.64452 0.00000 0.00000 0.00001 0.00000 2.64452 R3 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R4 2.64724 0.00001 0.00000 0.00001 0.00001 2.64724 R5 2.77342 0.00000 0.00000 0.00001 0.00000 2.77342 R6 2.64651 0.00000 0.00000 0.00000 0.00000 2.64652 R7 2.05094 0.00000 0.00000 0.00000 0.00000 2.05093 R8 2.64818 0.00000 0.00000 0.00001 0.00000 2.64819 R9 2.66106 0.00000 0.00000 0.00000 0.00000 2.66106 R10 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R11 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R12 2.77428 0.00000 0.00000 0.00000 0.00000 2.77428 R13 2.48842 0.00000 0.00000 0.00000 0.00000 2.48841 R14 2.61699 0.00001 0.00000 0.00001 0.00000 2.61699 R15 2.44483 0.00000 0.00000 0.00000 0.00000 2.44482 R16 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R17 2.48677 0.00000 0.00000 0.00000 0.00000 2.48677 R18 2.61240 0.00001 0.00000 0.00001 0.00001 2.61240 R19 2.67846 0.00000 0.00000 0.00000 0.00000 2.67846 R20 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R21 2.61126 0.00000 0.00000 0.00000 0.00000 2.61126 R22 2.63796 0.00000 0.00000 0.00000 0.00000 2.63797 R23 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 R24 2.61319 0.00000 0.00000 0.00000 0.00000 2.61319 R25 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 R26 2.67808 0.00000 0.00000 0.00000 0.00000 2.67808 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61433 0.00000 0.00000 0.00000 0.00000 2.61433 R29 2.64840 0.00000 0.00000 0.00000 0.00000 2.64840 R30 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R31 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R32 2.66515 0.00000 0.00000 0.00000 0.00000 2.66515 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R37 2.63134 0.00000 0.00000 0.00000 0.00000 2.63134 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66458 0.00000 0.00000 0.00000 0.00000 2.66458 R40 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R41 2.62699 0.00000 0.00000 0.00000 0.00000 2.62699 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R44 2.73533 0.00000 0.00000 0.00000 0.00000 2.73533 R45 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 R46 2.69122 0.00000 0.00000 0.00000 0.00000 2.69123 R47 2.66453 0.00000 0.00000 0.00000 0.00000 2.66453 R48 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R49 2.53189 0.00001 0.00000 0.00000 0.00000 2.53189 R50 2.62356 0.00000 0.00000 0.00000 0.00000 2.62356 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65359 0.00000 0.00000 0.00000 0.00000 2.65359 R53 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R54 2.61746 0.00000 0.00000 0.00000 0.00000 2.61746 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R57 1.88252 0.00000 0.00000 0.00000 0.00000 1.88253 A1 2.10140 0.00000 0.00000 0.00000 0.00000 2.10140 A2 2.08995 0.00000 0.00000 0.00001 0.00000 2.08995 A3 2.09169 0.00000 0.00000 -0.00001 0.00000 2.09169 A4 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A5 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A6 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A7 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A8 2.12627 0.00000 0.00000 -0.00001 0.00000 2.12626 A9 2.04997 0.00000 -0.00001 0.00001 0.00000 2.04997 A10 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A11 2.05253 0.00000 0.00000 0.00000 0.00000 2.05252 A12 2.14692 0.00000 0.00001 0.00000 0.00001 2.14693 A13 2.10099 0.00000 0.00000 0.00000 0.00000 2.10099 A14 2.07652 0.00000 0.00001 0.00000 0.00001 2.07653 A15 2.10566 0.00000 0.00000 0.00000 -0.00001 2.10565 A16 2.08881 0.00000 0.00000 0.00000 0.00000 2.08882 A17 2.07431 0.00000 0.00000 0.00001 0.00000 2.07431 A18 2.12006 0.00000 0.00000 -0.00001 -0.00001 2.12005 A19 2.17568 0.00000 0.00000 0.00000 0.00000 2.17568 A20 2.14652 0.00000 0.00001 0.00000 0.00001 2.14653 A21 1.96098 0.00000 0.00000 0.00000 -0.00001 1.96097 A22 2.11448 0.00001 0.00001 0.00001 0.00002 2.11450 A23 2.14131 0.00000 0.00000 0.00000 -0.00001 2.14130 A24 2.17940 0.00000 0.00000 0.00000 0.00000 2.17940 A25 1.96246 0.00000 0.00001 0.00000 0.00001 1.96247 A26 1.84097 0.00000 0.00000 0.00000 0.00000 1.84098 A27 1.92651 0.00000 0.00000 0.00000 0.00000 1.92651 A28 2.26679 0.00000 0.00000 0.00000 0.00000 2.26679 A29 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A30 1.82355 0.00000 0.00000 0.00000 0.00000 1.82354 A31 2.13959 0.00000 0.00000 0.00000 0.00000 2.13960 A32 2.32004 0.00000 0.00000 0.00000 0.00000 2.32004 A33 1.87272 0.00000 0.00000 0.00000 0.00001 1.87273 A34 2.20519 0.00000 0.00000 0.00000 0.00000 2.20519 A35 2.20071 0.00000 -0.00001 0.00002 0.00001 2.20072 A36 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A37 2.19806 0.00000 0.00000 0.00000 -0.00001 2.19805 A38 2.19967 0.00000 0.00000 0.00000 0.00000 2.19967 A39 1.82365 0.00000 0.00000 0.00000 0.00000 1.82365 A40 2.31981 0.00000 0.00000 0.00000 0.00000 2.31981 A41 2.13972 0.00000 0.00000 0.00000 0.00000 2.13972 A42 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 A43 2.08973 0.00000 0.00000 0.00000 0.00000 2.08972 A44 2.26644 0.00000 0.00000 0.00000 0.00000 2.26644 A45 1.84020 0.00000 0.00000 0.00000 -0.00001 1.84020 A46 2.05935 0.00000 0.00000 0.00000 0.00000 2.05935 A47 2.09754 0.00000 0.00000 0.00000 0.00000 2.09754 A48 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A49 2.11967 0.00000 0.00000 0.00000 0.00000 2.11967 A50 2.08657 0.00000 0.00000 0.00000 0.00000 2.08658 A51 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A52 2.12230 0.00000 0.00000 0.00000 0.00000 2.12230 A53 2.08093 0.00000 0.00000 0.00000 0.00000 2.08093 A54 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0.00000 -0.00001 -0.00001 -3.13979 D95 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D96 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D97 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D98 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D99 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D100 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D101 -0.00305 0.00000 0.00000 0.00000 0.00000 -0.00305 D102 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D103 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D104 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00055 D105 -0.00140 0.00000 0.00000 0.00000 -0.00001 -0.00141 D106 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13981 D107 3.13925 0.00000 0.00000 0.00000 0.00000 3.13924 D108 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D109 0.00908 0.00000 -0.00001 -0.00002 -0.00002 0.00906 D110 -3.13096 0.00000 -0.00001 -0.00001 -0.00002 -3.13098 D111 3.13564 0.00000 0.00001 -0.00003 -0.00002 3.13563 D112 -0.00439 0.00000 0.00001 -0.00003 -0.00002 -0.00441 D113 3.13948 0.00000 0.00000 0.00000 0.00001 3.13949 D114 -0.00372 0.00000 -0.00001 0.00000 -0.00001 -0.00373 D115 -0.00366 0.00000 0.00001 0.00000 0.00001 -0.00365 D116 3.13632 0.00000 0.00000 -0.00001 -0.00001 3.13632 D117 -3.13921 0.00000 0.00000 0.00000 0.00000 -3.13921 D118 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D119 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D120 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D121 0.00117 0.00000 -0.00001 0.00000 -0.00001 0.00116 D122 -3.14068 0.00000 -0.00001 0.00000 -0.00001 -3.14069 D123 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D124 0.00247 0.00000 0.00000 0.00000 0.00000 0.00248 D125 -0.00320 0.00000 0.00001 0.00000 0.00002 -0.00319 D126 3.13679 0.00000 0.00000 0.00000 0.00000 3.13679 D127 0.00119 0.00000 0.00000 0.00000 0.00001 0.00120 D128 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D129 -3.14014 0.00000 0.00000 0.00000 0.00001 -3.14013 D130 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D131 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D132 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D133 3.14154 0.00000 0.00000 0.00000 0.00001 3.14155 D134 -0.00062 0.00000 0.00000 0.00000 0.00001 -0.00061 D135 -0.00160 0.00000 0.00000 0.00000 0.00000 -0.00160 D136 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D137 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D138 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.733428D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4676 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4005 -DE/DX = 0.0 ! ! R7 R(3,35) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,8) 1.4082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4032 -DE/DX = 0.0 ! ! R11 R(5,36) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,9) 1.4681 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3168 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3849 -DE/DX = 0.0 ! ! R15 R(8,26) 1.2937 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3859 -DE/DX = 0.0 ! ! R17 R(9,17) 1.3159 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3824 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4174 -DE/DX = 0.0 ! ! R20 R(11,18) 1.4018 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3818 -DE/DX = 0.0 ! ! R22 R(12,21) 1.396 -DE/DX = 0.0 ! ! R23 R(13,37) 1.0071 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3828 -DE/DX = 0.0 ! ! R25 R(14,38) 1.0074 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4172 -DE/DX = 0.0 ! ! R27 R(15,22) 1.3958 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R29 R(16,25) 1.4015 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3899 -DE/DX = 0.0 ! ! R31 R(18,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(19,20) 1.4103 -DE/DX = 0.0 ! ! R33 R(19,40) 1.0858 -DE/DX = 0.0 ! ! R34 R(20,21) 1.3922 -DE/DX = 0.0 ! ! R35 R(20,41) 1.0858 -DE/DX = 0.0 ! ! R36 R(21,42) 1.0858 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3924 -DE/DX = 0.0 ! ! R38 R(22,43) 1.0858 -DE/DX = 0.0 ! ! R39 R(23,24) 1.41 -DE/DX = 0.0 ! ! R40 R(23,44) 1.0858 -DE/DX = 0.0 ! ! R41 R(24,25) 1.3901 -DE/DX = 0.0 ! ! R42 R(24,45) 1.0858 -DE/DX = 0.0 ! ! R43 R(25,46) 1.0849 -DE/DX = 0.0 ! ! R44 R(26,27) 1.4475 -DE/DX = 0.0 ! ! R45 R(26,47) 1.0978 -DE/DX = 0.0 ! ! R46 R(27,28) 1.4241 -DE/DX = 0.0 ! ! R47 R(27,32) 1.41 -DE/DX = 0.0 ! ! R48 R(28,29) 1.4035 -DE/DX = 0.0 ! ! R49 R(28,33) 1.3398 -DE/DX = 0.0 ! ! R50 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R51 R(29,48) 1.0847 -DE/DX = 0.0 ! ! R52 R(30,31) 1.4042 -DE/DX = 0.0 ! ! R53 R(30,49) 1.0863 -DE/DX = 0.0 ! ! R54 R(31,32) 1.3851 -DE/DX = 0.0 ! ! R55 R(31,50) 1.0847 -DE/DX = 0.0 ! ! R56 R(32,51) 1.0875 -DE/DX = 0.0 ! ! R57 R(33,52) 0.9962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4012 -DE/DX = 0.0 ! ! A2 A(2,1,34) 119.7452 -DE/DX = 0.0 ! ! A3 A(6,1,34) 119.8453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.407 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.7608 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.8273 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7192 -DE/DX = 0.0 ! ! A8 A(2,3,35) 121.8262 -DE/DX = 0.0 ! ! A9 A(4,3,35) 117.4544 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3559 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.601 -DE/DX = 0.0 ! ! A12 A(5,4,8) 123.0095 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3781 -DE/DX = 0.0 ! ! A14 A(4,5,36) 118.9759 -DE/DX = 0.0 ! ! A15 A(6,5,36) 120.6454 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6801 -DE/DX = 0.0 ! ! A17 A(1,6,9) 118.8491 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.4706 -DE/DX = 0.0 ! ! A19 A(2,7,10) 124.6573 -DE/DX = 0.0 ! ! A20 A(2,7,13) 122.9868 -DE/DX = 0.0 ! ! A21 A(10,7,13) 112.3557 -DE/DX = 0.0 ! ! A22 A(4,8,26) 121.1508 -DE/DX = 0.0 ! ! A23 A(6,9,14) 122.6879 -DE/DX = 0.0 ! ! A24 A(6,9,17) 124.8705 -DE/DX = 0.0 ! ! A25 A(14,9,17) 112.4409 -DE/DX = 0.0 ! ! A26 A(7,10,11) 105.4801 -DE/DX = 0.0 ! ! A27 A(10,11,12) 110.3809 -DE/DX = 0.0 ! ! A28 A(10,11,18) 129.8772 -DE/DX = 0.0 ! ! A29 A(12,11,18) 119.7419 -DE/DX = 0.0 ! ! A30 A(11,12,13) 104.4816 -DE/DX = 0.0 ! ! A31 A(11,12,21) 122.5898 -DE/DX = 0.0 ! ! A32 A(13,12,21) 132.9285 -DE/DX = 0.0 ! ! A33 A(7,13,12) 107.299 -DE/DX = 0.0 ! ! A34 A(7,13,37) 126.3479 -DE/DX = 0.0 ! ! A35 A(12,13,37) 126.0916 -DE/DX = 0.0 ! ! A36 A(9,14,15) 107.2144 -DE/DX = 0.0 ! ! A37 A(9,14,38) 125.9394 -DE/DX = 0.0 ! ! A38 A(15,14,38) 126.0316 -DE/DX = 0.0 ! ! A39 A(14,15,16) 104.4874 -DE/DX = 0.0 ! ! A40 A(14,15,22) 132.9154 -DE/DX = 0.0 ! ! A41 A(16,15,22) 122.5969 -DE/DX = 0.0 ! ! A42 A(15,16,17) 110.4101 -DE/DX = 0.0 ! ! A43 A(15,16,25) 119.7325 -DE/DX = 0.0 ! ! A44 A(17,16,25) 129.8573 -DE/DX = 0.0 ! ! A45 A(9,17,16) 105.436 -DE/DX = 0.0 ! ! A46 A(11,18,19) 117.9922 -DE/DX = 0.0 ! ! A47 A(11,18,39) 120.1803 -DE/DX = 0.0 ! ! A48 A(19,18,39) 121.8275 -DE/DX = 0.0 ! ! A49 A(18,19,20) 121.448 -DE/DX = 0.0 ! ! A50 A(18,19,40) 119.5519 -DE/DX = 0.0 ! ! A51 A(20,19,40) 119.0 -DE/DX = 0.0 ! ! A52 A(19,20,21) 121.5989 -DE/DX = 0.0 ! ! A53 A(19,20,41) 119.2287 -DE/DX = 0.0 ! ! A54 A(21,20,41) 119.1724 -DE/DX = 0.0 ! ! A55 A(12,21,20) 116.6287 -DE/DX = 0.0 ! ! A56 A(12,21,42) 122.0351 -DE/DX = 0.0 ! ! A57 A(20,21,42) 121.3362 -DE/DX = 0.0 ! ! A58 A(15,22,23) 116.6424 -DE/DX = 0.0 ! ! A59 A(15,22,43) 122.0317 -DE/DX = 0.0 ! ! A60 A(23,22,43) 121.3259 -DE/DX = 0.0 ! ! A61 A(22,23,24) 121.5724 -DE/DX = 0.0 ! ! A62 A(22,23,44) 119.1844 -DE/DX = 0.0 ! ! A63 A(24,23,44) 119.2431 -DE/DX = 0.0 ! ! A64 A(23,24,25) 121.4539 -DE/DX = 0.0 ! ! A65 A(23,24,45) 119.0091 -DE/DX = 0.0 ! ! A66 A(25,24,45) 119.537 -DE/DX = 0.0 ! ! A67 A(16,25,24) 118.0004 -DE/DX = 0.0 ! ! A68 A(16,25,46) 120.181 -DE/DX = 0.0 ! ! A69 A(24,25,46) 121.8183 -DE/DX = 0.0 ! ! A70 A(8,26,27) 122.3684 -DE/DX = 0.0 ! ! A71 A(8,26,47) 121.0635 -DE/DX = 0.0 ! ! A72 A(27,26,47) 116.5624 -DE/DX = 0.0 ! ! A73 A(26,27,28) 121.166 -DE/DX = 0.0 ! ! A74 A(26,27,32) 119.8646 -DE/DX = 0.0 ! ! A75 A(28,27,32) 118.9693 -DE/DX = 0.0 ! ! A76 A(27,28,29) 119.3541 -DE/DX = 0.0 ! ! A77 A(27,28,33) 121.9303 -DE/DX = 0.0 ! ! A78 A(29,28,33) 118.7155 -DE/DX = 0.0 ! ! A79 A(28,29,30) 120.1856 -DE/DX = 0.0 ! ! A80 A(28,29,48) 118.1987 -DE/DX = 0.0 ! ! A81 A(30,29,48) 121.6157 -DE/DX = 0.0 ! ! A82 A(29,30,31) 121.1196 -DE/DX = 0.0 ! ! A83 A(29,30,49) 119.2153 -DE/DX = 0.0 ! ! A84 A(31,30,49) 119.6651 -DE/DX = 0.0 ! ! A85 A(30,31,32) 119.0836 -DE/DX = 0.0 ! ! A86 A(30,31,50) 120.4068 -DE/DX = 0.0 ! ! A87 A(32,31,50) 120.5096 -DE/DX = 0.0 ! ! A88 A(27,32,31) 121.2874 -DE/DX = 0.0 ! ! A89 A(27,32,51) 118.4888 -DE/DX = 0.0 ! ! A90 A(31,32,51) 120.2238 -DE/DX = 0.0 ! ! A91 A(28,33,52) 107.1965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.068 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.2793 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) 178.8788 -DE/DX = 0.0 ! ! D4 D(34,1,2,7) -0.3325 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4197 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 178.3895 -DE/DX = 0.0 ! ! D7 D(34,1,6,5) 179.6346 -DE/DX = 0.0 ! ! D8 D(34,1,6,9) -0.5563 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.1637 -DE/DX = 0.0 ! ! D10 D(1,2,3,35) -177.6908 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.6501 -DE/DX = 0.0 ! ! D12 D(7,2,3,35) 1.4954 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 10.8393 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) -169.3326 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -168.3521 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) 11.476 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -2.7331 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.3103 -DE/DX = 0.0 ! ! D19 D(35,3,4,5) 177.1275 -DE/DX = 0.0 ! ! D20 D(35,3,4,8) -0.829 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.2175 -DE/DX = 0.0 ! ! D22 D(3,4,5,36) -178.4932 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) 179.0579 -DE/DX = 0.0 ! ! D24 D(8,4,5,36) -0.6527 -DE/DX = 0.0 ! ! D25 D(3,4,8,26) -144.8786 -DE/DX = 0.0 ! ! D26 D(5,4,8,26) 37.2454 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.8403 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -178.9638 -DE/DX = 0.0 ! ! D29 D(36,5,6,1) -179.4539 -DE/DX = 0.0 ! ! D30 D(36,5,6,9) 0.742 -DE/DX = 0.0 ! ! D31 D(1,6,9,14) -161.5838 -DE/DX = 0.0 ! ! D32 D(1,6,9,17) 18.7523 -DE/DX = 0.0 ! ! D33 D(5,6,9,14) 18.2219 -DE/DX = 0.0 ! ! D34 D(5,6,9,17) -161.4421 -DE/DX = 0.0 ! ! D35 D(2,7,10,11) -179.8766 -DE/DX = 0.0 ! ! D36 D(13,7,10,11) 0.2793 -DE/DX = 0.0 ! ! D37 D(2,7,13,12) 179.6338 -DE/DX = 0.0 ! ! D38 D(2,7,13,37) 5.2427 -DE/DX = 0.0 ! ! D39 D(10,7,13,12) -0.5191 -DE/DX = 0.0 ! ! D40 D(10,7,13,37) -174.9102 -DE/DX = 0.0 ! ! D41 D(4,8,26,27) -177.2644 -DE/DX = 0.0 ! ! D42 D(4,8,26,47) 3.6345 -DE/DX = 0.0 ! ! D43 D(6,9,14,15) 179.2361 -DE/DX = 0.0 ! ! D44 D(6,9,14,38) 9.1027 -DE/DX = 0.0 ! ! D45 D(17,9,14,15) -1.0622 -DE/DX = 0.0 ! ! D46 D(17,9,14,38) -171.1956 -DE/DX = 0.0 ! ! D47 D(6,9,17,16) -179.7073 -DE/DX = 0.0 ! ! D48 D(14,9,17,16) 0.5987 -DE/DX = 0.0 ! ! D49 D(7,10,11,12) 0.0608 -DE/DX = 0.0 ! ! D50 D(7,10,11,18) -179.9057 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -0.3636 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 179.7643 -DE/DX = 0.0 ! ! D53 D(18,11,12,13) 179.6068 -DE/DX = 0.0 ! ! D54 D(18,11,12,21) -0.2654 -DE/DX = 0.0 ! ! D55 D(10,11,18,19) -179.8242 -DE/DX = 0.0 ! ! D56 D(10,11,18,39) 0.0997 -DE/DX = 0.0 ! ! D57 D(12,11,18,19) 0.212 -DE/DX = 0.0 ! ! D58 D(12,11,18,39) -179.8641 -DE/DX = 0.0 ! ! D59 D(11,12,13,7) 0.5102 -DE/DX = 0.0 ! ! D60 D(11,12,13,37) 174.9197 -DE/DX = 0.0 ! ! D61 D(21,12,13,7) -179.637 -DE/DX = 0.0 ! ! D62 D(21,12,13,37) -5.2274 -DE/DX = 0.0 ! ! D63 D(11,12,21,20) 0.132 -DE/DX = 0.0 ! ! D64 D(11,12,21,42) -179.9283 -DE/DX = 0.0 ! ! D65 D(13,12,21,20) -179.699 -DE/DX = 0.0 ! ! D66 D(13,12,21,42) 0.2408 -DE/DX = 0.0 ! ! D67 D(9,14,15,16) 1.0172 -DE/DX = 0.0 ! ! D68 D(9,14,15,22) -179.2055 -DE/DX = 0.0 ! ! D69 D(38,14,15,16) 171.139 -DE/DX = 0.0 ! ! D70 D(38,14,15,22) -9.0838 -DE/DX = 0.0 ! ! D71 D(14,15,16,17) -0.7012 -DE/DX = 0.0 ! ! D72 D(14,15,16,25) 179.3389 -DE/DX = 0.0 ! ! D73 D(22,15,16,17) 179.4925 -DE/DX = 0.0 ! ! D74 D(22,15,16,25) -0.4674 -DE/DX = 0.0 ! ! D75 D(14,15,22,23) -179.5338 -DE/DX = 0.0 ! ! D76 D(14,15,22,43) 0.4583 -DE/DX = 0.0 ! ! D77 D(16,15,22,23) 0.2102 -DE/DX = 0.0 ! ! D78 D(16,15,22,43) -179.7977 -DE/DX = 0.0 ! ! D79 D(15,16,17,9) 0.0811 -DE/DX = 0.0 ! ! D80 D(25,16,17,9) -179.9643 -DE/DX = 0.0 ! ! D81 D(15,16,25,24) 0.3866 -DE/DX = 0.0 ! ! D82 D(15,16,25,46) -179.7931 -DE/DX = 0.0 ! ! D83 D(17,16,25,24) -179.5645 -DE/DX = 0.0 ! ! D84 D(17,16,25,46) 0.2559 -DE/DX = 0.0 ! ! D85 D(11,18,19,20) -0.0434 -DE/DX = 0.0 ! ! D86 D(11,18,19,40) 179.9382 -DE/DX = 0.0 ! ! D87 D(39,18,19,20) -179.9661 -DE/DX = 0.0 ! ! D88 D(39,18,19,40) 0.0155 -DE/DX = 0.0 ! ! D89 D(18,19,20,21) -0.0882 -DE/DX = 0.0 ! ! D90 D(18,19,20,41) 179.9742 -DE/DX = 0.0 ! ! D91 D(40,19,20,21) 179.9301 -DE/DX = 0.0 ! ! D92 D(40,19,20,41) -0.0076 -DE/DX = 0.0 ! ! D93 D(19,20,21,12) 0.0435 -DE/DX = 0.0 ! ! D94 D(19,20,21,42) -179.8967 -DE/DX = 0.0 ! ! D95 D(41,20,21,12) 179.9812 -DE/DX = 0.0 ! ! D96 D(41,20,21,42) 0.041 -DE/DX = 0.0 ! ! D97 D(15,22,23,24) 0.1084 -DE/DX = 0.0 ! ! D98 D(15,22,23,44) -179.9815 -DE/DX = 0.0 ! ! D99 D(43,22,23,24) -179.8837 -DE/DX = 0.0 ! ! D100 D(43,22,23,44) 0.0263 -DE/DX = 0.0 ! ! D101 D(22,23,24,25) -0.175 -DE/DX = 0.0 ! ! D102 D(22,23,24,45) 179.8789 -DE/DX = 0.0 ! ! D103 D(44,23,24,25) 179.915 -DE/DX = 0.0 ! ! D104 D(44,23,24,45) -0.0312 -DE/DX = 0.0 ! ! D105 D(23,24,25,16) -0.0803 -DE/DX = 0.0 ! ! D106 D(23,24,25,46) -179.8976 -DE/DX = 0.0 ! ! D107 D(45,24,25,16) 179.8655 -DE/DX = 0.0 ! ! D108 D(45,24,25,46) 0.0483 -DE/DX = 0.0 ! ! D109 D(8,26,27,28) 0.5201 -DE/DX = 0.0 ! ! D110 D(8,26,27,32) -179.3905 -DE/DX = 0.0 ! ! D111 D(47,26,27,28) 179.6592 -DE/DX = 0.0 ! ! D112 D(47,26,27,32) -0.2514 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 179.8791 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -0.2133 -DE/DX = 0.0 ! ! D115 D(32,27,28,29) -0.2095 -DE/DX = 0.0 ! ! D116 D(32,27,28,33) 179.6981 -DE/DX = 0.0 ! ! D117 D(26,27,32,31) -179.8634 -DE/DX = 0.0 ! ! D118 D(26,27,32,51) 0.0951 -DE/DX = 0.0 ! ! D119 D(28,27,32,31) 0.2241 -DE/DX = 0.0 ! ! D120 D(28,27,32,51) -179.8175 -DE/DX = 0.0 ! ! D121 D(27,28,29,30) 0.067 -DE/DX = 0.0 ! ! D122 D(27,28,29,48) -179.9476 -DE/DX = 0.0 ! ! D123 D(33,28,29,30) -179.8436 -DE/DX = 0.0 ! ! D124 D(33,28,29,48) 0.1418 -DE/DX = 0.0 ! ! D125 D(27,28,33,52) -0.1834 -DE/DX = 0.0 ! ! D126 D(29,28,33,52) 179.7248 -DE/DX = 0.0 ! ! D127 D(28,29,30,31) 0.0684 -DE/DX = 0.0 ! ! D128 D(28,29,30,49) -179.986 -DE/DX = 0.0 ! ! D129 D(48,29,30,31) -179.9165 -DE/DX = 0.0 ! ! D130 D(48,29,30,49) 0.0292 -DE/DX = 0.0 ! ! D131 D(29,30,31,32) -0.0574 -DE/DX = 0.0 ! ! D132 D(29,30,31,50) 179.9101 -DE/DX = 0.0 ! ! D133 D(49,30,31,32) 179.9972 -DE/DX = 0.0 ! ! D134 D(49,30,31,50) -0.0353 -DE/DX = 0.0 ! ! D135 D(30,31,32,27) -0.0914 -DE/DX = 0.0 ! ! D136 D(30,31,32,51) 179.9509 -DE/DX = 0.0 ! ! D137 D(50,31,32,27) 179.9411 -DE/DX = 0.0 ! ! D138 D(50,31,32,51) -0.0166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410609 0.577175 0.009393 2 6 0 -1.347460 -0.822257 -0.037305 3 6 0 -0.099239 -1.451878 -0.126335 4 6 0 1.082746 -0.700722 -0.123524 5 6 0 1.007635 0.698186 -0.088574 6 6 0 -0.238532 1.340704 -0.030973 7 6 0 -2.599784 -1.586986 -0.008812 8 7 0 2.301512 -1.401833 -0.200973 9 6 0 -0.346008 2.804777 -0.016070 10 7 0 -3.800214 -1.063377 -0.145920 11 6 0 -4.679142 -2.126464 -0.054152 12 6 0 -3.970194 -3.337041 0.147984 13 7 0 -2.640839 -2.960272 0.165004 14 7 0 0.687591 3.635263 -0.419292 15 6 0 0.239630 4.937359 -0.292322 16 6 0 -1.075687 4.811408 0.219995 17 7 0 -1.406311 3.477350 0.377763 18 6 0 -6.078598 -2.144868 -0.132245 19 6 0 -6.723210 -3.369297 -0.001579 20 6 0 -6.000667 -4.563130 0.202727 21 6 0 -4.610665 -4.570244 0.280974 22 6 0 0.827505 6.174920 -0.558765 23 6 0 0.056234 7.303038 -0.291579 24 6 0 -1.251773 7.197810 0.224409 25 6 0 -1.831061 5.961505 0.486091 26 6 0 3.353928 -0.985809 0.426024 27 6 0 4.634094 -1.652779 0.318780 28 6 0 4.798042 -2.805799 -0.500870 29 6 0 6.057118 -3.421071 -0.578946 30 6 0 7.129953 -2.909036 0.138201 31 6 0 6.983208 -1.774670 0.952761 32 6 0 5.744151 -1.161219 1.035902 33 8 0 3.782493 -3.326461 -1.202784 34 1 0 -2.373375 1.070117 0.059855 35 1 0 -0.006421 -2.530558 -0.202021 36 1 0 1.926926 1.274876 -0.111550 37 1 0 -1.856399 -3.560935 0.360446 38 1 0 1.538665 3.342867 -0.872177 39 1 0 -6.628272 -1.222764 -0.289018 40 1 0 -7.806685 -3.412687 -0.057015 41 1 0 -6.541072 -5.499829 0.300429 42 1 0 -4.058592 -5.492104 0.436719 43 1 0 1.835041 6.260659 -0.954346 44 1 0 0.472978 8.287043 -0.483983 45 1 0 -1.815499 8.105071 0.419278 46 1 0 -2.837481 5.873621 0.881531 47 1 0 3.311483 -0.107563 1.083398 48 1 0 6.161073 -4.297512 -1.209449 49 1 0 8.097492 -3.397565 0.066014 50 1 0 7.828958 -1.385232 1.509235 51 1 0 5.609442 -0.282110 1.661743 52 1 0 2.979929 -2.765312 -1.020044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941435 0.0814987 0.0443558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17077 -14.39227 -14.39093 -14.36013 -14.31595 Alpha occ. eigenvalues -- -14.31488 -10.26579 -10.26132 -10.26107 -10.26025 Alpha occ. eigenvalues -- -10.24393 -10.22625 -10.22501 -10.22025 -10.21959 Alpha occ. eigenvalues -- -10.21242 -10.21038 -10.20980 -10.20979 -10.20809 Alpha occ. eigenvalues -- -10.20731 -10.20610 -10.19892 -10.19634 -10.19550 Alpha occ. eigenvalues -- -10.19478 -10.19408 -10.18958 -10.18836 -10.18562 Alpha occ. eigenvalues -- -10.18448 -10.18427 -10.18308 -1.06127 -1.01820 Alpha occ. eigenvalues -- -1.01712 -0.95714 -0.88183 -0.88000 -0.87453 Alpha occ. eigenvalues -- -0.86093 -0.84402 -0.83854 -0.79282 -0.78986 Alpha occ. eigenvalues -- -0.75822 -0.74674 -0.74214 -0.74048 -0.72716 Alpha occ. eigenvalues -- -0.72383 -0.67209 -0.65728 -0.64502 -0.62667 Alpha occ. eigenvalues -- -0.62493 -0.61852 -0.61373 -0.59949 -0.59707 Alpha occ. eigenvalues -- -0.58229 -0.58006 -0.55484 -0.53756 -0.52836 Alpha occ. eigenvalues -- -0.52423 -0.51421 -0.50730 -0.49833 -0.49322 Alpha occ. eigenvalues -- -0.47438 -0.46830 -0.46379 -0.46246 -0.45015 Alpha occ. eigenvalues -- -0.44560 -0.44533 -0.44082 -0.43987 -0.43699 Alpha occ. eigenvalues -- -0.43254 -0.43154 -0.42422 -0.42052 -0.41725 Alpha occ. eigenvalues -- -0.39994 -0.39632 -0.38037 -0.37908 -0.37251 Alpha occ. eigenvalues -- -0.36467 -0.36240 -0.36150 -0.35538 -0.35432 Alpha occ. eigenvalues -- -0.35181 -0.34600 -0.34319 -0.33337 -0.30951 Alpha occ. eigenvalues -- -0.30806 -0.29628 -0.28153 -0.27254 -0.27239 Alpha occ. eigenvalues -- -0.27064 -0.24800 -0.22835 -0.22703 -0.22665 Alpha occ. eigenvalues -- -0.21473 -0.21371 Alpha virt. eigenvalues -- -0.07426 -0.05696 -0.03250 -0.00199 0.00679 Alpha virt. eigenvalues -- 0.01027 0.02170 0.02591 0.03430 0.05668 Alpha virt. eigenvalues -- 0.05919 0.06944 0.08591 0.08981 0.10080 Alpha virt. eigenvalues -- 0.10232 0.10786 0.13535 0.14022 0.14593 Alpha virt. eigenvalues -- 0.14639 0.15163 0.16198 0.16543 0.16705 Alpha virt. eigenvalues -- 0.16909 0.17392 0.17576 0.17869 0.18033 Alpha virt. eigenvalues -- 0.18360 0.18671 0.18760 0.19926 0.20223 Alpha virt. eigenvalues -- 0.21285 0.22706 0.23132 0.24116 0.24523 Alpha virt. eigenvalues -- 0.25324 0.26310 0.27353 0.27490 0.28992 Alpha virt. eigenvalues -- 0.29578 0.30315 0.30571 0.31450 0.32213 Alpha virt. eigenvalues -- 0.32716 0.32969 0.33310 0.34206 0.34437 Alpha virt. eigenvalues -- 0.34514 0.36025 0.36700 0.38428 0.40697 Alpha virt. eigenvalues -- 0.41663 0.42588 0.44284 0.46383 0.48382 Alpha virt. eigenvalues -- 0.48803 0.49120 0.49596 0.50089 0.50335 Alpha virt. eigenvalues -- 0.50399 0.51219 0.51544 0.51925 0.52199 Alpha virt. eigenvalues -- 0.52438 0.52553 0.53235 0.53653 0.54322 Alpha virt. eigenvalues -- 0.54550 0.54849 0.55294 0.55845 0.56516 Alpha virt. eigenvalues -- 0.57145 0.57228 0.57617 0.57995 0.58613 Alpha virt. eigenvalues -- 0.58746 0.58807 0.59081 0.59171 0.59343 Alpha virt. eigenvalues -- 0.59475 0.59684 0.60120 0.60270 0.60574 Alpha virt. eigenvalues -- 0.60810 0.61199 0.61319 0.61699 0.61879 Alpha virt. eigenvalues -- 0.62001 0.62414 0.62721 0.63582 0.63694 Alpha virt. eigenvalues -- 0.63930 0.64256 0.64544 0.66117 0.66350 Alpha virt. eigenvalues -- 0.66993 0.67412 0.67749 0.68907 0.69419 Alpha virt. eigenvalues -- 0.70194 0.70856 0.72952 0.74922 0.75571 Alpha virt. eigenvalues -- 0.75939 0.76733 0.77555 0.77884 0.78475 Alpha virt. eigenvalues -- 0.78997 0.79755 0.80070 0.80147 0.80469 Alpha virt. eigenvalues -- 0.80744 0.81301 0.81438 0.81696 0.82053 Alpha virt. eigenvalues -- 0.82165 0.82741 0.83040 0.83566 0.83835 Alpha virt. eigenvalues -- 0.85074 0.85681 0.86235 0.86473 0.87191 Alpha virt. eigenvalues -- 0.87536 0.88287 0.88655 0.89036 0.89835 Alpha virt. eigenvalues -- 0.90720 0.90927 0.91401 0.92808 0.93758 Alpha virt. eigenvalues -- 0.94149 0.94944 0.95371 0.96383 0.96817 Alpha virt. eigenvalues -- 0.97509 0.98477 0.99143 0.99268 1.00083 Alpha virt. eigenvalues -- 1.01315 1.01947 1.02665 1.04096 1.05060 Alpha virt. eigenvalues -- 1.06081 1.06767 1.07093 1.07808 1.08531 Alpha virt. eigenvalues -- 1.10288 1.10680 1.12003 1.12476 1.13450 Alpha virt. eigenvalues -- 1.15165 1.15446 1.15886 1.16358 1.18075 Alpha virt. eigenvalues -- 1.19445 1.20242 1.21592 1.22047 1.22622 Alpha virt. eigenvalues -- 1.23988 1.24437 1.25002 1.25612 1.26274 Alpha virt. eigenvalues -- 1.27744 1.28642 1.28850 1.29103 1.30366 Alpha virt. eigenvalues -- 1.30907 1.31451 1.32908 1.33503 1.34325 Alpha virt. eigenvalues -- 1.34488 1.35997 1.36486 1.37532 1.37621 Alpha virt. eigenvalues -- 1.38183 1.38632 1.39756 1.40017 1.40113 Alpha virt. eigenvalues -- 1.40292 1.40410 1.40613 1.41385 1.41535 Alpha virt. eigenvalues -- 1.41735 1.42239 1.43398 1.43558 1.44187 Alpha virt. eigenvalues -- 1.44531 1.45779 1.46467 1.47609 1.49875 Alpha virt. eigenvalues -- 1.50158 1.51632 1.52884 1.54179 1.54403 Alpha virt. eigenvalues -- 1.58288 1.61756 1.66543 1.66985 1.71689 Alpha virt. eigenvalues -- 1.73220 1.73669 1.74256 1.74338 1.75193 Alpha virt. eigenvalues -- 1.76508 1.77173 1.77329 1.77734 1.78468 Alpha virt. eigenvalues -- 1.78660 1.79368 1.80299 1.80720 1.81253 Alpha virt. eigenvalues -- 1.81987 1.83452 1.84334 1.84645 1.85237 Alpha virt. eigenvalues -- 1.85348 1.85663 1.87400 1.88651 1.88863 Alpha virt. eigenvalues -- 1.89041 1.89926 1.90598 1.90933 1.91572 Alpha virt. eigenvalues -- 1.92050 1.92306 1.92365 1.92711 1.93018 Alpha virt. eigenvalues -- 1.93645 1.94187 1.96150 1.96527 1.97302 Alpha virt. eigenvalues -- 1.98473 1.98760 1.99187 1.99247 1.99364 Alpha virt. eigenvalues -- 1.99934 2.00330 2.00824 2.01398 2.02122 Alpha virt. eigenvalues -- 2.03853 2.03980 2.04569 2.05119 2.07436 Alpha virt. eigenvalues -- 2.08407 2.10002 2.10589 2.16077 2.16539 Alpha virt. eigenvalues -- 2.16726 2.17397 2.18438 2.18566 2.19265 Alpha virt. eigenvalues -- 2.20133 2.21386 2.22180 2.23062 2.24303 Alpha virt. eigenvalues -- 2.24740 2.25198 2.26007 2.26518 2.27102 Alpha virt. eigenvalues -- 2.27845 2.28237 2.28888 2.29567 2.30430 Alpha virt. eigenvalues -- 2.30785 2.31301 2.34797 2.35356 2.35667 Alpha virt. eigenvalues -- 2.36766 2.37034 2.37254 2.37553 2.38066 Alpha virt. eigenvalues -- 2.39100 2.39246 2.39602 2.40074 2.41249 Alpha virt. eigenvalues -- 2.41384 2.41877 2.42845 2.43423 2.44152 Alpha virt. eigenvalues -- 2.44304 2.44985 2.46180 2.46364 2.46817 Alpha virt. eigenvalues -- 2.48650 2.49351 2.49823 2.50574 2.51027 Alpha virt. eigenvalues -- 2.51781 2.52518 2.52805 2.54317 2.54463 Alpha virt. eigenvalues -- 2.55148 2.56198 2.56647 2.57273 2.57677 Alpha virt. eigenvalues -- 2.57830 2.58383 2.58944 2.60159 2.60669 Alpha virt. eigenvalues -- 2.61115 2.61484 2.62203 2.62332 2.63611 Alpha virt. eigenvalues -- 2.64032 2.65110 2.66104 2.67273 2.67972 Alpha virt. eigenvalues -- 2.68753 2.71320 2.71513 2.72294 2.72653 Alpha virt. eigenvalues -- 2.73268 2.73612 2.73886 2.74696 2.76127 Alpha virt. eigenvalues -- 2.76542 2.76969 2.77372 2.79108 2.79711 Alpha virt. eigenvalues -- 2.80804 2.81797 2.82194 2.84978 2.86942 Alpha virt. eigenvalues -- 2.87351 2.88801 2.89250 2.90846 2.92737 Alpha virt. eigenvalues -- 2.93355 2.96573 2.99043 3.00195 3.00642 Alpha virt. eigenvalues -- 3.04637 3.06558 3.08059 3.10499 3.11406 Alpha virt. eigenvalues -- 3.14501 3.16346 3.17090 3.17700 3.19919 Alpha virt. eigenvalues -- 3.21795 3.22883 3.24375 3.24502 3.25368 Alpha virt. eigenvalues -- 3.29717 3.32284 3.34061 3.34683 3.36515 Alpha virt. eigenvalues -- 3.37456 3.39103 3.41418 3.42080 3.46352 Alpha virt. eigenvalues -- 3.48708 3.48904 3.53873 3.54484 3.56606 Alpha virt. eigenvalues -- 3.57728 3.76888 3.85911 3.86125 3.86301 Alpha virt. eigenvalues -- 4.06108 4.07994 4.08027 4.11835 4.12569 Alpha virt. eigenvalues -- 4.12894 4.13009 4.13760 4.14770 4.15724 Alpha virt. eigenvalues -- 4.17619 4.17893 4.19323 4.25851 4.26859 Alpha virt. eigenvalues -- 4.28642 4.34855 4.36260 4.37212 4.43244 Alpha virt. eigenvalues -- 4.44720 4.46394 4.48370 4.49013 4.49618 Alpha virt. eigenvalues -- 4.53262 4.54935 4.58574 4.59866 4.83596 Alpha virt. eigenvalues -- 4.86534 4.87733 4.90042 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.124971 2 C 0.085603 3 C -0.139989 4 C 0.260792 5 C -0.137309 6 C 0.072874 7 C 0.474119 8 N -0.604565 9 C 0.465183 10 N -0.567059 11 C 0.227899 12 C 0.331354 13 N -0.688903 14 N -0.684414 15 C 0.328458 16 C 0.226029 17 N -0.560194 18 C -0.118750 19 C -0.099129 20 C -0.103529 21 C -0.108731 22 C -0.109130 23 C -0.103754 24 C -0.098861 25 C -0.119370 26 C 0.169472 27 C 0.044427 28 C 0.310108 29 C -0.103362 30 C -0.082203 31 C -0.099431 32 C -0.133130 33 O -0.565753 34 H 0.154329 35 H 0.079213 36 H 0.073594 37 H 0.263291 38 H 0.262006 39 H 0.098215 40 H 0.082990 41 H 0.083967 42 H 0.083219 43 H 0.082113 44 H 0.083991 45 H 0.083336 46 H 0.098744 47 H 0.099798 48 H 0.102102 49 H 0.095723 50 H 0.089522 51 H 0.089106 52 H 0.350959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029358 2 C 0.085603 3 C -0.060776 4 C 0.260792 5 C -0.063715 6 C 0.072874 7 C 0.474119 8 N -0.604565 9 C 0.465183 10 N -0.567059 11 C 0.227899 12 C 0.331354 13 N -0.425612 14 N -0.422407 15 C 0.328458 16 C 0.226029 17 N -0.560194 18 C -0.020535 19 C -0.016139 20 C -0.019563 21 C -0.025512 22 C -0.027017 23 C -0.019763 24 C -0.015525 25 C -0.020626 26 C 0.269269 27 C 0.044427 28 C 0.310108 29 C -0.001260 30 C 0.013520 31 C -0.009909 32 C -0.044024 33 O -0.214794 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 22274.6494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0019 Y= -0.9477 Z= 0.6125 Tot= 5.1276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.6225 YY= -169.8557 ZZ= -192.6565 XY= 13.4911 XZ= 2.5036 YZ= -7.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7557 YY= 8.5225 ZZ= -14.2783 XY= 13.4911 XZ= 2.5036 YZ= -7.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.5803 YYY= 0.9759 ZZZ= -4.4988 XYY= -13.0046 XXY= -33.2986 XXZ= 27.1755 XZZ= 18.6955 YZZ= 1.3506 YYZ= -3.4642 XYZ= -9.6050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14526.4675 YYYY= -12925.2029 ZZZZ= -432.4121 XXXY= -241.7276 XXXZ= 182.2367 YYYX= 194.1463 YYYZ= -94.9253 ZZZX= -8.4081 ZZZY= 15.1528 XXYY= -4668.1984 XXZZ= -2908.4703 YYZZ= -2570.4156 XXYZ= 12.3401 YYXZ= -161.3438 ZZXY= -16.9859 N-N= 2.824464865241D+03 E-N=-8.873401922203D+03 KE= 1.376275138769D+03 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d,p)\C27H19N5O1\LMISHRA\21-Nov- 2014\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity\\L\\0,1\C,0.1017 40702,-0.0192078674,-0.0330082598\C,0.1088743773,-0.0682493383,1.36774 97797\C,1.3304813599,-0.1659844538,2.0463723202\C,2.5414081296,-0.1695 424596,1.3428287017\C,2.5222288186,-0.1321747192,-0.057900627\C,1.3029 923275,-0.0658631335,-0.7493801747\C,-1.1726809609,-0.0329645451,2.082 1098743\N,3.7308120455,-0.2556115376,2.0917316684\C,1.2539417616,-0.04 82476516,-2.2165428866\N,-2.352158216,-0.1618104506,1.5109455144\C,-3. 2720966865,-0.0660108142,2.5383815129\C,-2.6106288081,0.1299885123,3.7 765287953\N,-1.2672567029,0.1391934596,3.452959788\N,2.3172363628,-0.4 567892721,-3.0059213\C,1.9222291611,-0.3251990227,-4.3245947449\C,0.60 61517051,0.1951838512,-4.2502180573\N,0.2237020914,0.3531654532,-2.930 1089287\C,-4.6716350215,-0.1353482516,2.5009810117\C,-5.3636243079,-0. 0023454251,3.6990148178\C,-4.6878924556,0.1957610887,4.9209756681\C,-3 .2988145793,0.26527734,4.9834977331\C,2.5572067614,-0.5936018213,-5.53 82289812\C,1.8331012381,-0.3200121632,-6.6956912634\C,0.5251751208,0.2 040247155,-6.6417251361\C,-0.1012019967,0.4676144663,-5.4290108661\C,4 .8028215491,0.3653493545,1.7189248589\C,6.0547485508,0.2491481437,2.43 61078036\C,6.1676004238,-0.5731192224,3.5933894385\C,7.4006919081,-0.6 599489813,4.2581240358\C,8.4974832925,0.0511664164,3.7903427878\C,8.40 10472442,0.8682092705,2.6523756329\C,7.1879170329,0.9599759239,1.99026 51314\O,5.1277999017,-1.2693720676,4.072094755\H,-0.8403203075,0.03797 90545,-0.5637687236\H,1.3798401319,-0.2437526221,3.1277648706\H,3.4635 745665,-0.1601144933,-0.5976070809\H,-0.5061344057,0.3288734588,4.0846 675398\H,3.1531742054,-0.9154112445,-2.6806498154\H,-5.1851524411,-0.2 873856792,1.5574885328\H,-6.4482908339,-0.0510439552,3.6991856443\H,-5 .2645172672,0.2955473871,5.8355982261\H,-2.7828962896,0.4162722258,5.9 26841377\H,3.5648784921,-0.9953757549,-5.5844759065\H,2.2874591027,-0. 5136562382,-7.6626569085\H,-0.0007893495,0.403689065,-7.5703684018\H,- 1.1078456188,0.8692368637,-5.3805773943\H,4.7994342793,1.0241984999,0. 840765529\H,7.4657778386,-1.2923112781,5.1369708494\H,9.4443542372,-0. 0277689065,4.3168489286\H,9.2650620514,1.4199086516,2.2977978732\H,7.0 921787443,1.5878727333,1.1075216406\H,4.3493463241,-1.0808199393,3.479 7696325\\Version=EM64L-G09RevC.01\State=1-A\HF=-1389.3826389\RMSD=8.42 0e-09\RMSF=2.441e-06\Dipole=1.952967,0.2280896,0.4512312\Quadrupole=5. 0998599,-10.653194,5.5533341,1.5681105,-10.0442433,5.4006562\PG=C01 [X (C27H19N5O1)]\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 30.2 seconds. File lengths (MBytes): RWF= 222 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 21 03:03:04 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: L.chk - L - Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.101740702,-0.0192078674,-0.0330082598 C,0,0.1088743773,-0.0682493383,1.3677497797 C,0,1.3304813599,-0.1659844538,2.0463723202 C,0,2.5414081296,-0.1695424596,1.3428287017 C,0,2.5222288186,-0.1321747192,-0.057900627 C,0,1.3029923275,-0.0658631335,-0.7493801747 C,0,-1.1726809609,-0.0329645451,2.0821098743 N,0,3.7308120455,-0.2556115376,2.0917316684 C,0,1.2539417616,-0.0482476516,-2.2165428866 N,0,-2.352158216,-0.1618104506,1.5109455144 C,0,-3.2720966865,-0.0660108142,2.5383815129 C,0,-2.6106288081,0.1299885123,3.7765287953 N,0,-1.2672567029,0.1391934596,3.452959788 N,0,2.3172363628,-0.4567892721,-3.0059213 C,0,1.9222291611,-0.3251990227,-4.3245947449 C,0,0.6061517051,0.1951838512,-4.2502180573 N,0,0.2237020914,0.3531654532,-2.9301089287 C,0,-4.6716350215,-0.1353482516,2.5009810117 C,0,-5.3636243079,-0.0023454251,3.6990148178 C,0,-4.6878924556,0.1957610887,4.9209756681 C,0,-3.2988145793,0.26527734,4.9834977331 C,0,2.5572067614,-0.5936018213,-5.5382289812 C,0,1.8331012381,-0.3200121632,-6.6956912634 C,0,0.5251751208,0.2040247155,-6.6417251361 C,0,-0.1012019967,0.4676144663,-5.4290108661 C,0,4.8028215491,0.3653493545,1.7189248589 C,0,6.0547485508,0.2491481437,2.4361078036 C,0,6.1676004238,-0.5731192224,3.5933894385 C,0,7.4006919081,-0.6599489813,4.2581240358 C,0,8.4974832925,0.0511664164,3.7903427878 C,0,8.4010472442,0.8682092705,2.6523756329 C,0,7.1879170329,0.9599759239,1.9902651314 O,0,5.1277999017,-1.2693720676,4.072094755 H,0,-0.8403203075,0.0379790545,-0.5637687236 H,0,1.3798401319,-0.2437526221,3.1277648706 H,0,3.4635745665,-0.1601144933,-0.5976070809 H,0,-0.5061344057,0.3288734588,4.0846675398 H,0,3.1531742054,-0.9154112445,-2.6806498154 H,0,-5.1851524411,-0.2873856792,1.5574885328 H,0,-6.4482908339,-0.0510439552,3.6991856443 H,0,-5.2645172672,0.2955473871,5.8355982261 H,0,-2.7828962896,0.4162722258,5.926841377 H,0,3.5648784921,-0.9953757549,-5.5844759065 H,0,2.2874591027,-0.5136562382,-7.6626569085 H,0,-0.0007893495,0.403689065,-7.5703684018 H,0,-1.1078456188,0.8692368637,-5.3805773943 H,0,4.7994342793,1.0241984999,0.840765529 H,0,7.4657778386,-1.2923112781,5.1369708494 H,0,9.4443542372,-0.0277689065,4.3168489286 H,0,9.2650620514,1.4199086516,2.2977978732 H,0,7.0921787443,1.5878727333,1.1075216406 H,0,4.3493463241,-1.0808199393,3.4797696325 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,34) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4676 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4005 calculate D2E/DX2 analytically ! ! R7 R(3,35) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4014 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.4082 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4032 calculate D2E/DX2 analytically ! ! R11 R(5,36) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.4681 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3168 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.3849 calculate D2E/DX2 analytically ! ! R15 R(8,26) 1.2937 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3859 calculate D2E/DX2 analytically ! ! R17 R(9,17) 1.3159 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3824 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4174 calculate D2E/DX2 analytically ! ! R20 R(11,18) 1.4018 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3818 calculate D2E/DX2 analytically ! ! R22 R(12,21) 1.396 calculate D2E/DX2 analytically ! ! R23 R(13,37) 1.0071 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3828 calculate D2E/DX2 analytically ! ! R25 R(14,38) 1.0074 calculate D2E/DX2 analytically ! ! R26 R(15,16) 1.4172 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.3958 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R29 R(16,25) 1.4015 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.3899 calculate D2E/DX2 analytically ! ! R31 R(18,39) 1.0849 calculate D2E/DX2 analytically ! ! R32 R(19,20) 1.4103 calculate D2E/DX2 analytically ! ! R33 R(19,40) 1.0858 calculate D2E/DX2 analytically ! ! R34 R(20,21) 1.3922 calculate D2E/DX2 analytically ! ! R35 R(20,41) 1.0858 calculate D2E/DX2 analytically ! ! R36 R(21,42) 1.0858 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.3924 calculate D2E/DX2 analytically ! ! R38 R(22,43) 1.0858 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.41 calculate D2E/DX2 analytically ! ! R40 R(23,44) 1.0858 calculate D2E/DX2 analytically ! ! R41 R(24,25) 1.3901 calculate D2E/DX2 analytically ! ! R42 R(24,45) 1.0858 calculate D2E/DX2 analytically ! ! R43 R(25,46) 1.0849 calculate D2E/DX2 analytically ! ! R44 R(26,27) 1.4475 calculate D2E/DX2 analytically ! ! R45 R(26,47) 1.0978 calculate D2E/DX2 analytically ! ! R46 R(27,28) 1.4241 calculate D2E/DX2 analytically ! ! R47 R(27,32) 1.41 calculate D2E/DX2 analytically ! ! R48 R(28,29) 1.4035 calculate D2E/DX2 analytically ! ! R49 R(28,33) 1.3398 calculate D2E/DX2 analytically ! ! R50 R(29,30) 1.3883 calculate D2E/DX2 analytically ! ! R51 R(29,48) 1.0847 calculate D2E/DX2 analytically ! ! R52 R(30,31) 1.4042 calculate D2E/DX2 analytically ! ! R53 R(30,49) 1.0863 calculate D2E/DX2 analytically ! ! R54 R(31,32) 1.3851 calculate D2E/DX2 analytically ! ! R55 R(31,50) 1.0847 calculate D2E/DX2 analytically ! ! R56 R(32,51) 1.0875 calculate D2E/DX2 analytically ! ! R57 R(33,52) 0.9962 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4012 calculate D2E/DX2 analytically ! ! A2 A(2,1,34) 119.7452 calculate D2E/DX2 analytically ! ! A3 A(6,1,34) 119.8453 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.407 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 118.7608 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.8273 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7192 calculate D2E/DX2 analytically ! ! A8 A(2,3,35) 121.8262 calculate D2E/DX2 analytically ! ! A9 A(4,3,35) 117.4544 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3559 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 117.601 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 123.0095 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3781 calculate D2E/DX2 analytically ! ! A14 A(4,5,36) 118.9759 calculate D2E/DX2 analytically ! ! A15 A(6,5,36) 120.6454 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6801 calculate D2E/DX2 analytically ! ! A17 A(1,6,9) 118.8491 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 121.4706 calculate D2E/DX2 analytically ! ! A19 A(2,7,10) 124.6573 calculate D2E/DX2 analytically ! ! A20 A(2,7,13) 122.9868 calculate D2E/DX2 analytically ! ! A21 A(10,7,13) 112.3557 calculate D2E/DX2 analytically ! ! A22 A(4,8,26) 121.1508 calculate D2E/DX2 analytically ! ! A23 A(6,9,14) 122.6879 calculate D2E/DX2 analytically ! ! A24 A(6,9,17) 124.8705 calculate D2E/DX2 analytically ! ! A25 A(14,9,17) 112.4409 calculate D2E/DX2 analytically ! ! A26 A(7,10,11) 105.4801 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 110.3809 calculate D2E/DX2 analytically ! ! A28 A(10,11,18) 129.8772 calculate D2E/DX2 analytically ! ! A29 A(12,11,18) 119.7419 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 104.4816 calculate D2E/DX2 analytically ! ! A31 A(11,12,21) 122.5898 calculate D2E/DX2 analytically ! ! A32 A(13,12,21) 132.9285 calculate D2E/DX2 analytically ! ! A33 A(7,13,12) 107.299 calculate D2E/DX2 analytically ! ! A34 A(7,13,37) 126.3479 calculate D2E/DX2 analytically ! ! A35 A(12,13,37) 126.0916 calculate D2E/DX2 analytically ! ! A36 A(9,14,15) 107.2144 calculate D2E/DX2 analytically ! ! A37 A(9,14,38) 125.9394 calculate D2E/DX2 analytically ! ! A38 A(15,14,38) 126.0316 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 104.4874 calculate D2E/DX2 analytically ! ! A40 A(14,15,22) 132.9154 calculate D2E/DX2 analytically ! ! A41 A(16,15,22) 122.5969 calculate D2E/DX2 analytically ! ! A42 A(15,16,17) 110.4101 calculate D2E/DX2 analytically ! ! A43 A(15,16,25) 119.7325 calculate D2E/DX2 analytically ! ! A44 A(17,16,25) 129.8573 calculate D2E/DX2 analytically ! ! A45 A(9,17,16) 105.436 calculate D2E/DX2 analytically ! ! A46 A(11,18,19) 117.9922 calculate D2E/DX2 analytically ! ! A47 A(11,18,39) 120.1803 calculate D2E/DX2 analytically ! ! A48 A(19,18,39) 121.8275 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 121.448 calculate D2E/DX2 analytically ! ! A50 A(18,19,40) 119.5519 calculate D2E/DX2 analytically ! ! A51 A(20,19,40) 119.0 calculate D2E/DX2 analytically ! ! A52 A(19,20,21) 121.5989 calculate D2E/DX2 analytically ! ! A53 A(19,20,41) 119.2287 calculate D2E/DX2 analytically ! ! A54 A(21,20,41) 119.1724 calculate D2E/DX2 analytically ! ! A55 A(12,21,20) 116.6287 calculate D2E/DX2 analytically ! ! A56 A(12,21,42) 122.0351 calculate D2E/DX2 analytically ! ! A57 A(20,21,42) 121.3362 calculate D2E/DX2 analytically ! ! A58 A(15,22,23) 116.6424 calculate D2E/DX2 analytically ! ! A59 A(15,22,43) 122.0317 calculate D2E/DX2 analytically ! ! A60 A(23,22,43) 121.3259 calculate D2E/DX2 analytically ! ! A61 A(22,23,24) 121.5724 calculate D2E/DX2 analytically ! ! A62 A(22,23,44) 119.1844 calculate D2E/DX2 analytically ! ! A63 A(24,23,44) 119.2431 calculate D2E/DX2 analytically ! ! A64 A(23,24,25) 121.4539 calculate D2E/DX2 analytically ! ! A65 A(23,24,45) 119.0091 calculate D2E/DX2 analytically ! ! A66 A(25,24,45) 119.537 calculate D2E/DX2 analytically ! ! A67 A(16,25,24) 118.0004 calculate D2E/DX2 analytically ! ! A68 A(16,25,46) 120.181 calculate D2E/DX2 analytically ! ! A69 A(24,25,46) 121.8183 calculate D2E/DX2 analytically ! ! A70 A(8,26,27) 122.3684 calculate D2E/DX2 analytically ! ! A71 A(8,26,47) 121.0635 calculate D2E/DX2 analytically ! ! A72 A(27,26,47) 116.5624 calculate D2E/DX2 analytically ! ! A73 A(26,27,28) 121.166 calculate D2E/DX2 analytically ! ! A74 A(26,27,32) 119.8646 calculate D2E/DX2 analytically ! ! A75 A(28,27,32) 118.9693 calculate D2E/DX2 analytically ! ! A76 A(27,28,29) 119.3541 calculate D2E/DX2 analytically ! ! A77 A(27,28,33) 121.9303 calculate D2E/DX2 analytically ! ! A78 A(29,28,33) 118.7155 calculate D2E/DX2 analytically ! ! A79 A(28,29,30) 120.1856 calculate D2E/DX2 analytically ! ! A80 A(28,29,48) 118.1987 calculate D2E/DX2 analytically ! ! A81 A(30,29,48) 121.6157 calculate D2E/DX2 analytically ! ! A82 A(29,30,31) 121.1196 calculate D2E/DX2 analytically ! ! A83 A(29,30,49) 119.2153 calculate D2E/DX2 analytically ! ! A84 A(31,30,49) 119.6651 calculate D2E/DX2 analytically ! ! A85 A(30,31,32) 119.0836 calculate D2E/DX2 analytically ! ! A86 A(30,31,50) 120.4068 calculate D2E/DX2 analytically ! ! A87 A(32,31,50) 120.5096 calculate D2E/DX2 analytically ! ! A88 A(27,32,31) 121.2874 calculate D2E/DX2 analytically ! ! A89 A(27,32,51) 118.4888 calculate D2E/DX2 analytically ! ! A90 A(31,32,51) 120.2238 calculate D2E/DX2 analytically ! ! A91 A(28,33,52) 107.1965 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.068 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -179.2793 calculate D2E/DX2 analytically ! ! D3 D(34,1,2,3) 178.8788 calculate D2E/DX2 analytically ! ! D4 D(34,1,2,7) -0.3325 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4197 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,9) 178.3895 calculate D2E/DX2 analytically ! ! D7 D(34,1,6,5) 179.6346 calculate D2E/DX2 analytically ! ! D8 D(34,1,6,9) -0.5563 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.1637 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,35) -177.6908 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -178.6501 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,35) 1.4954 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 10.8393 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,13) -169.3326 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,10) -168.3521 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,13) 11.476 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -2.7331 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 179.3103 calculate D2E/DX2 analytically ! ! D19 D(35,3,4,5) 177.1275 calculate D2E/DX2 analytically ! ! D20 D(35,3,4,8) -0.829 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.2175 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,36) -178.4932 calculate D2E/DX2 analytically ! ! D23 D(8,4,5,6) 179.0579 calculate D2E/DX2 analytically ! ! D24 D(8,4,5,36) -0.6527 calculate D2E/DX2 analytically ! ! D25 D(3,4,8,26) -144.8786 calculate D2E/DX2 analytically ! ! D26 D(5,4,8,26) 37.2454 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) 0.8403 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,9) -178.9638 calculate D2E/DX2 analytically ! ! D29 D(36,5,6,1) -179.4539 calculate D2E/DX2 analytically ! ! D30 D(36,5,6,9) 0.742 calculate D2E/DX2 analytically ! ! D31 D(1,6,9,14) -161.5838 calculate D2E/DX2 analytically ! ! D32 D(1,6,9,17) 18.7523 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,14) 18.2219 calculate D2E/DX2 analytically ! ! D34 D(5,6,9,17) -161.4421 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,11) -179.8766 calculate D2E/DX2 analytically ! ! D36 D(13,7,10,11) 0.2793 calculate D2E/DX2 analytically ! ! D37 D(2,7,13,12) 179.6338 calculate D2E/DX2 analytically ! ! D38 D(2,7,13,37) 5.2427 calculate D2E/DX2 analytically ! ! D39 D(10,7,13,12) -0.5191 calculate D2E/DX2 analytically ! ! D40 D(10,7,13,37) -174.9102 calculate D2E/DX2 analytically ! ! D41 D(4,8,26,27) -177.2644 calculate D2E/DX2 analytically ! ! D42 D(4,8,26,47) 3.6345 calculate D2E/DX2 analytically ! ! D43 D(6,9,14,15) 179.2361 calculate D2E/DX2 analytically ! ! D44 D(6,9,14,38) 9.1027 calculate D2E/DX2 analytically ! ! D45 D(17,9,14,15) -1.0622 calculate D2E/DX2 analytically ! ! D46 D(17,9,14,38) -171.1956 calculate D2E/DX2 analytically ! ! D47 D(6,9,17,16) -179.7073 calculate D2E/DX2 analytically ! ! D48 D(14,9,17,16) 0.5987 calculate D2E/DX2 analytically ! ! D49 D(7,10,11,12) 0.0608 calculate D2E/DX2 analytically ! ! D50 D(7,10,11,18) -179.9057 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -0.3636 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,21) 179.7643 calculate D2E/DX2 analytically ! ! D53 D(18,11,12,13) 179.6068 calculate D2E/DX2 analytically ! ! D54 D(18,11,12,21) -0.2654 calculate D2E/DX2 analytically ! ! D55 D(10,11,18,19) -179.8242 calculate D2E/DX2 analytically ! ! D56 D(10,11,18,39) 0.0997 calculate D2E/DX2 analytically ! ! D57 D(12,11,18,19) 0.212 calculate D2E/DX2 analytically ! ! D58 D(12,11,18,39) -179.8641 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,7) 0.5102 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,37) 174.9197 calculate D2E/DX2 analytically ! ! D61 D(21,12,13,7) -179.637 calculate D2E/DX2 analytically ! ! D62 D(21,12,13,37) -5.2274 calculate D2E/DX2 analytically ! ! D63 D(11,12,21,20) 0.132 calculate D2E/DX2 analytically ! ! D64 D(11,12,21,42) -179.9283 calculate D2E/DX2 analytically ! ! D65 D(13,12,21,20) -179.699 calculate D2E/DX2 analytically ! ! D66 D(13,12,21,42) 0.2408 calculate D2E/DX2 analytically ! ! D67 D(9,14,15,16) 1.0172 calculate D2E/DX2 analytically ! ! D68 D(9,14,15,22) -179.2055 calculate D2E/DX2 analytically ! ! D69 D(38,14,15,16) 171.139 calculate D2E/DX2 analytically ! ! D70 D(38,14,15,22) -9.0838 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,17) -0.7012 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,25) 179.3389 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,17) 179.4925 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,25) -0.4674 calculate D2E/DX2 analytically ! ! D75 D(14,15,22,23) -179.5338 calculate D2E/DX2 analytically ! ! D76 D(14,15,22,43) 0.4583 calculate D2E/DX2 analytically ! ! D77 D(16,15,22,23) 0.2102 calculate D2E/DX2 analytically ! ! D78 D(16,15,22,43) -179.7977 calculate D2E/DX2 analytically ! ! D79 D(15,16,17,9) 0.0811 calculate D2E/DX2 analytically ! ! D80 D(25,16,17,9) -179.9643 calculate D2E/DX2 analytically ! ! D81 D(15,16,25,24) 0.3866 calculate D2E/DX2 analytically ! ! D82 D(15,16,25,46) -179.7931 calculate D2E/DX2 analytically ! ! D83 D(17,16,25,24) -179.5645 calculate D2E/DX2 analytically ! ! D84 D(17,16,25,46) 0.2559 calculate D2E/DX2 analytically ! ! D85 D(11,18,19,20) -0.0434 calculate D2E/DX2 analytically ! ! D86 D(11,18,19,40) 179.9382 calculate D2E/DX2 analytically ! ! D87 D(39,18,19,20) -179.9661 calculate D2E/DX2 analytically ! ! D88 D(39,18,19,40) 0.0155 calculate D2E/DX2 analytically ! ! D89 D(18,19,20,21) -0.0882 calculate D2E/DX2 analytically ! ! D90 D(18,19,20,41) 179.9742 calculate D2E/DX2 analytically ! ! D91 D(40,19,20,21) 179.9301 calculate D2E/DX2 analytically ! ! D92 D(40,19,20,41) -0.0076 calculate D2E/DX2 analytically ! ! D93 D(19,20,21,12) 0.0435 calculate D2E/DX2 analytically ! ! D94 D(19,20,21,42) -179.8967 calculate D2E/DX2 analytically ! ! D95 D(41,20,21,12) 179.9812 calculate D2E/DX2 analytically ! ! D96 D(41,20,21,42) 0.041 calculate D2E/DX2 analytically ! ! D97 D(15,22,23,24) 0.1084 calculate D2E/DX2 analytically ! ! D98 D(15,22,23,44) -179.9815 calculate D2E/DX2 analytically ! ! D99 D(43,22,23,24) -179.8837 calculate D2E/DX2 analytically ! ! D100 D(43,22,23,44) 0.0263 calculate D2E/DX2 analytically ! ! D101 D(22,23,24,25) -0.175 calculate D2E/DX2 analytically ! ! D102 D(22,23,24,45) 179.8789 calculate D2E/DX2 analytically ! ! D103 D(44,23,24,25) 179.915 calculate D2E/DX2 analytically ! ! D104 D(44,23,24,45) -0.0312 calculate D2E/DX2 analytically ! ! D105 D(23,24,25,16) -0.0803 calculate D2E/DX2 analytically ! ! D106 D(23,24,25,46) -179.8976 calculate D2E/DX2 analytically ! ! D107 D(45,24,25,16) 179.8655 calculate D2E/DX2 analytically ! ! D108 D(45,24,25,46) 0.0483 calculate D2E/DX2 analytically ! ! D109 D(8,26,27,28) 0.5201 calculate D2E/DX2 analytically ! ! D110 D(8,26,27,32) -179.3905 calculate D2E/DX2 analytically ! ! D111 D(47,26,27,28) 179.6592 calculate D2E/DX2 analytically ! ! D112 D(47,26,27,32) -0.2514 calculate D2E/DX2 analytically ! ! D113 D(26,27,28,29) 179.8791 calculate D2E/DX2 analytically ! ! D114 D(26,27,28,33) -0.2133 calculate D2E/DX2 analytically ! ! D115 D(32,27,28,29) -0.2095 calculate D2E/DX2 analytically ! ! D116 D(32,27,28,33) 179.6981 calculate D2E/DX2 analytically ! ! D117 D(26,27,32,31) -179.8634 calculate D2E/DX2 analytically ! ! D118 D(26,27,32,51) 0.0951 calculate D2E/DX2 analytically ! ! D119 D(28,27,32,31) 0.2241 calculate D2E/DX2 analytically ! ! D120 D(28,27,32,51) -179.8175 calculate D2E/DX2 analytically ! ! D121 D(27,28,29,30) 0.067 calculate D2E/DX2 analytically ! ! D122 D(27,28,29,48) -179.9476 calculate D2E/DX2 analytically ! ! D123 D(33,28,29,30) -179.8436 calculate D2E/DX2 analytically ! ! D124 D(33,28,29,48) 0.1418 calculate D2E/DX2 analytically ! ! D125 D(27,28,33,52) -0.1834 calculate D2E/DX2 analytically ! ! D126 D(29,28,33,52) 179.7248 calculate D2E/DX2 analytically ! ! D127 D(28,29,30,31) 0.0684 calculate D2E/DX2 analytically ! ! D128 D(28,29,30,49) -179.986 calculate D2E/DX2 analytically ! ! D129 D(48,29,30,31) -179.9165 calculate D2E/DX2 analytically ! ! D130 D(48,29,30,49) 0.0292 calculate D2E/DX2 analytically ! ! D131 D(29,30,31,32) -0.0574 calculate D2E/DX2 analytically ! ! D132 D(29,30,31,50) 179.9101 calculate D2E/DX2 analytically ! ! D133 D(49,30,31,32) 179.9972 calculate D2E/DX2 analytically ! ! D134 D(49,30,31,50) -0.0353 calculate D2E/DX2 analytically ! ! D135 D(30,31,32,27) -0.0914 calculate D2E/DX2 analytically ! ! D136 D(30,31,32,51) 179.9509 calculate D2E/DX2 analytically ! ! D137 D(50,31,32,27) 179.9411 calculate D2E/DX2 analytically ! ! D138 D(50,31,32,51) -0.0166 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C27H19N5O Framework group C1[X(C27H19N5O)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410609 0.577175 0.009393 2 6 0 -1.347460 -0.822257 -0.037305 3 6 0 -0.099239 -1.451878 -0.126335 4 6 0 1.082746 -0.700722 -0.123524 5 6 0 1.007635 0.698186 -0.088574 6 6 0 -0.238532 1.340704 -0.030973 7 6 0 -2.599784 -1.586986 -0.008812 8 7 0 2.301512 -1.401833 -0.200973 9 6 0 -0.346008 2.804777 -0.016070 10 7 0 -3.800214 -1.063377 -0.145920 11 6 0 -4.679142 -2.126464 -0.054152 12 6 0 -3.970194 -3.337041 0.147984 13 7 0 -2.640839 -2.960272 0.165004 14 7 0 0.687591 3.635263 -0.419292 15 6 0 0.239630 4.937359 -0.292322 16 6 0 -1.075687 4.811408 0.219995 17 7 0 -1.406311 3.477350 0.377763 18 6 0 -6.078598 -2.144868 -0.132245 19 6 0 -6.723210 -3.369297 -0.001579 20 6 0 -6.000667 -4.563130 0.202727 21 6 0 -4.610665 -4.570244 0.280974 22 6 0 0.827505 6.174920 -0.558765 23 6 0 0.056234 7.303038 -0.291579 24 6 0 -1.251773 7.197810 0.224409 25 6 0 -1.831061 5.961505 0.486091 26 6 0 3.353928 -0.985809 0.426024 27 6 0 4.634094 -1.652779 0.318780 28 6 0 4.798042 -2.805799 -0.500870 29 6 0 6.057118 -3.421071 -0.578946 30 6 0 7.129953 -2.909036 0.138201 31 6 0 6.983208 -1.774670 0.952761 32 6 0 5.744151 -1.161219 1.035902 33 8 0 3.782493 -3.326461 -1.202784 34 1 0 -2.373375 1.070117 0.059855 35 1 0 -0.006421 -2.530558 -0.202021 36 1 0 1.926926 1.274876 -0.111550 37 1 0 -1.856399 -3.560935 0.360446 38 1 0 1.538665 3.342867 -0.872177 39 1 0 -6.628272 -1.222764 -0.289018 40 1 0 -7.806685 -3.412687 -0.057015 41 1 0 -6.541072 -5.499829 0.300429 42 1 0 -4.058592 -5.492104 0.436719 43 1 0 1.835041 6.260659 -0.954346 44 1 0 0.472978 8.287043 -0.483983 45 1 0 -1.815499 8.105071 0.419278 46 1 0 -2.837481 5.873621 0.881531 47 1 0 3.311483 -0.107563 1.083398 48 1 0 6.161073 -4.297512 -1.209449 49 1 0 8.097492 -3.397565 0.066014 50 1 0 7.828958 -1.385232 1.509235 51 1 0 5.609442 -0.282110 1.661743 52 1 0 2.979929 -2.765312 -1.020044 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941435 0.0814987 0.0443558 Standard basis: 6-31G(d,p) (6D, 7F) There are 590 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 590 basis functions, 1057 primitive gaussians, 590 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 2824.4648652415 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 590 RedAO= T NBF= 590 NBsUse= 590 1.00D-06 NBFU= 590 Initial guess read from the checkpoint file: L.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1389.38263889 A.U. after 1 cycles Convg = 0.6140D-08 -V/T = 2.0095 Range of M.O.s used for correlation: 1 590 NBasis= 590 NAE= 112 NBE= 112 NFC= 0 NFV= 0 NROrb= 590 NOA= 112 NOB= 112 NVA= 478 NVB= 478 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 53 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=5. 156 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 7.90D+02 1.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 1.75D+02 2.35D+00. 156 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 1.37D+00 1.03D-01. 156 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 8.67D-03 8.20D-03. 156 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 1.65D-05 3.33D-04. 139 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 1.74D-08 6.28D-06. 39 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 1.63D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.68D-14 1.04D-08. Inverted reduced A of dimension 961 with in-core refinement. Isotropic polarizability for W= 0.000000 386.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17077 -14.39227 -14.39093 -14.36014 -14.31595 Alpha occ. eigenvalues -- -14.31488 -10.26579 -10.26132 -10.26107 -10.26025 Alpha occ. eigenvalues -- -10.24393 -10.22625 -10.22501 -10.22025 -10.21959 Alpha occ. eigenvalues -- -10.21242 -10.21038 -10.20980 -10.20979 -10.20809 Alpha occ. eigenvalues -- -10.20731 -10.20610 -10.19892 -10.19634 -10.19550 Alpha occ. eigenvalues -- -10.19478 -10.19408 -10.18958 -10.18836 -10.18562 Alpha occ. eigenvalues -- -10.18448 -10.18427 -10.18308 -1.06127 -1.01820 Alpha occ. eigenvalues -- -1.01712 -0.95714 -0.88183 -0.88000 -0.87453 Alpha occ. eigenvalues -- -0.86093 -0.84402 -0.83854 -0.79282 -0.78986 Alpha occ. eigenvalues -- -0.75822 -0.74674 -0.74214 -0.74048 -0.72716 Alpha occ. eigenvalues -- -0.72383 -0.67209 -0.65728 -0.64502 -0.62667 Alpha occ. eigenvalues -- -0.62493 -0.61852 -0.61373 -0.59949 -0.59707 Alpha occ. eigenvalues -- -0.58229 -0.58006 -0.55484 -0.53756 -0.52836 Alpha occ. eigenvalues -- -0.52423 -0.51421 -0.50730 -0.49833 -0.49322 Alpha occ. eigenvalues -- -0.47438 -0.46830 -0.46379 -0.46246 -0.45015 Alpha occ. eigenvalues -- -0.44560 -0.44533 -0.44082 -0.43987 -0.43699 Alpha occ. eigenvalues -- -0.43254 -0.43154 -0.42422 -0.42052 -0.41725 Alpha occ. eigenvalues -- -0.39994 -0.39632 -0.38037 -0.37908 -0.37251 Alpha occ. eigenvalues -- -0.36467 -0.36240 -0.36150 -0.35538 -0.35432 Alpha occ. eigenvalues -- -0.35181 -0.34600 -0.34319 -0.33337 -0.30951 Alpha occ. eigenvalues -- -0.30806 -0.29628 -0.28153 -0.27254 -0.27239 Alpha occ. eigenvalues -- -0.27064 -0.24800 -0.22835 -0.22703 -0.22665 Alpha occ. eigenvalues -- -0.21473 -0.21371 Alpha virt. eigenvalues -- -0.07426 -0.05696 -0.03250 -0.00199 0.00679 Alpha virt. eigenvalues -- 0.01027 0.02170 0.02591 0.03430 0.05668 Alpha virt. eigenvalues -- 0.05919 0.06944 0.08591 0.08981 0.10080 Alpha virt. eigenvalues -- 0.10232 0.10786 0.13535 0.14022 0.14593 Alpha virt. eigenvalues -- 0.14639 0.15163 0.16198 0.16543 0.16705 Alpha virt. eigenvalues -- 0.16909 0.17392 0.17576 0.17869 0.18033 Alpha virt. eigenvalues -- 0.18360 0.18671 0.18760 0.19926 0.20223 Alpha virt. eigenvalues -- 0.21285 0.22706 0.23132 0.24116 0.24523 Alpha virt. eigenvalues -- 0.25324 0.26310 0.27353 0.27490 0.28992 Alpha virt. eigenvalues -- 0.29578 0.30315 0.30571 0.31450 0.32213 Alpha virt. eigenvalues -- 0.32715 0.32969 0.33310 0.34206 0.34437 Alpha virt. eigenvalues -- 0.34514 0.36025 0.36700 0.38428 0.40697 Alpha virt. eigenvalues -- 0.41663 0.42588 0.44284 0.46383 0.48382 Alpha virt. eigenvalues -- 0.48803 0.49120 0.49596 0.50089 0.50335 Alpha virt. eigenvalues -- 0.50399 0.51219 0.51544 0.51925 0.52199 Alpha virt. eigenvalues -- 0.52438 0.52553 0.53235 0.53653 0.54322 Alpha virt. eigenvalues -- 0.54550 0.54849 0.55294 0.55845 0.56516 Alpha virt. eigenvalues -- 0.57145 0.57228 0.57617 0.57995 0.58613 Alpha virt. eigenvalues -- 0.58746 0.58807 0.59081 0.59171 0.59343 Alpha virt. eigenvalues -- 0.59475 0.59684 0.60120 0.60270 0.60574 Alpha virt. eigenvalues -- 0.60810 0.61199 0.61319 0.61699 0.61879 Alpha virt. eigenvalues -- 0.62001 0.62414 0.62721 0.63582 0.63694 Alpha virt. eigenvalues -- 0.63930 0.64256 0.64544 0.66117 0.66350 Alpha virt. eigenvalues -- 0.66993 0.67412 0.67749 0.68907 0.69419 Alpha virt. eigenvalues -- 0.70194 0.70856 0.72952 0.74922 0.75571 Alpha virt. eigenvalues -- 0.75939 0.76733 0.77555 0.77884 0.78475 Alpha virt. eigenvalues -- 0.78997 0.79755 0.80070 0.80147 0.80469 Alpha virt. eigenvalues -- 0.80744 0.81301 0.81438 0.81696 0.82053 Alpha virt. eigenvalues -- 0.82165 0.82741 0.83040 0.83566 0.83835 Alpha virt. eigenvalues -- 0.85073 0.85681 0.86235 0.86473 0.87191 Alpha virt. eigenvalues -- 0.87536 0.88287 0.88655 0.89036 0.89835 Alpha virt. eigenvalues -- 0.90720 0.90927 0.91401 0.92808 0.93758 Alpha virt. eigenvalues -- 0.94149 0.94944 0.95371 0.96383 0.96817 Alpha virt. eigenvalues -- 0.97509 0.98477 0.99143 0.99268 1.00083 Alpha virt. eigenvalues -- 1.01315 1.01947 1.02665 1.04096 1.05060 Alpha virt. eigenvalues -- 1.06081 1.06767 1.07093 1.07808 1.08531 Alpha virt. eigenvalues -- 1.10288 1.10679 1.12003 1.12476 1.13450 Alpha virt. eigenvalues -- 1.15165 1.15446 1.15886 1.16358 1.18075 Alpha virt. eigenvalues -- 1.19445 1.20242 1.21592 1.22047 1.22622 Alpha virt. eigenvalues -- 1.23988 1.24437 1.25002 1.25612 1.26274 Alpha virt. eigenvalues -- 1.27744 1.28642 1.28850 1.29103 1.30366 Alpha virt. eigenvalues -- 1.30907 1.31451 1.32908 1.33503 1.34325 Alpha virt. eigenvalues -- 1.34488 1.35997 1.36486 1.37532 1.37621 Alpha virt. eigenvalues -- 1.38183 1.38632 1.39756 1.40017 1.40113 Alpha virt. eigenvalues -- 1.40292 1.40410 1.40613 1.41385 1.41535 Alpha virt. eigenvalues -- 1.41735 1.42239 1.43398 1.43558 1.44187 Alpha virt. eigenvalues -- 1.44531 1.45779 1.46467 1.47609 1.49875 Alpha virt. eigenvalues -- 1.50158 1.51632 1.52884 1.54179 1.54403 Alpha virt. eigenvalues -- 1.58288 1.61756 1.66543 1.66985 1.71689 Alpha virt. eigenvalues -- 1.73220 1.73669 1.74256 1.74338 1.75193 Alpha virt. eigenvalues -- 1.76508 1.77173 1.77329 1.77734 1.78468 Alpha virt. eigenvalues -- 1.78660 1.79368 1.80299 1.80720 1.81253 Alpha virt. eigenvalues -- 1.81987 1.83452 1.84334 1.84645 1.85237 Alpha virt. eigenvalues -- 1.85348 1.85663 1.87400 1.88651 1.88863 Alpha virt. eigenvalues -- 1.89041 1.89926 1.90598 1.90933 1.91572 Alpha virt. eigenvalues -- 1.92050 1.92306 1.92365 1.92711 1.93018 Alpha virt. eigenvalues -- 1.93645 1.94187 1.96150 1.96527 1.97302 Alpha virt. eigenvalues -- 1.98473 1.98760 1.99187 1.99247 1.99364 Alpha virt. eigenvalues -- 1.99934 2.00330 2.00824 2.01398 2.02122 Alpha virt. eigenvalues -- 2.03853 2.03980 2.04569 2.05119 2.07435 Alpha virt. eigenvalues -- 2.08407 2.10002 2.10589 2.16077 2.16539 Alpha virt. eigenvalues -- 2.16726 2.17397 2.18438 2.18566 2.19265 Alpha virt. eigenvalues -- 2.20133 2.21386 2.22180 2.23062 2.24303 Alpha virt. eigenvalues -- 2.24740 2.25198 2.26007 2.26518 2.27102 Alpha virt. eigenvalues -- 2.27845 2.28237 2.28888 2.29567 2.30430 Alpha virt. eigenvalues -- 2.30785 2.31301 2.34797 2.35356 2.35667 Alpha virt. eigenvalues -- 2.36766 2.37034 2.37254 2.37553 2.38066 Alpha virt. eigenvalues -- 2.39100 2.39246 2.39602 2.40074 2.41249 Alpha virt. eigenvalues -- 2.41384 2.41877 2.42845 2.43423 2.44152 Alpha virt. eigenvalues -- 2.44304 2.44985 2.46180 2.46364 2.46817 Alpha virt. eigenvalues -- 2.48650 2.49351 2.49823 2.50574 2.51027 Alpha virt. eigenvalues -- 2.51781 2.52518 2.52805 2.54317 2.54463 Alpha virt. eigenvalues -- 2.55148 2.56198 2.56647 2.57273 2.57677 Alpha virt. eigenvalues -- 2.57830 2.58383 2.58944 2.60159 2.60669 Alpha virt. eigenvalues -- 2.61115 2.61484 2.62203 2.62332 2.63611 Alpha virt. eigenvalues -- 2.64032 2.65110 2.66104 2.67273 2.67972 Alpha virt. eigenvalues -- 2.68753 2.71320 2.71513 2.72294 2.72653 Alpha virt. eigenvalues -- 2.73268 2.73612 2.73886 2.74696 2.76127 Alpha virt. eigenvalues -- 2.76542 2.76969 2.77372 2.79108 2.79711 Alpha virt. eigenvalues -- 2.80804 2.81797 2.82194 2.84978 2.86942 Alpha virt. eigenvalues -- 2.87351 2.88801 2.89250 2.90846 2.92737 Alpha virt. eigenvalues -- 2.93355 2.96573 2.99043 3.00195 3.00642 Alpha virt. eigenvalues -- 3.04637 3.06558 3.08059 3.10499 3.11406 Alpha virt. eigenvalues -- 3.14501 3.16346 3.17090 3.17700 3.19919 Alpha virt. eigenvalues -- 3.21795 3.22883 3.24375 3.24502 3.25368 Alpha virt. eigenvalues -- 3.29717 3.32284 3.34061 3.34683 3.36515 Alpha virt. eigenvalues -- 3.37457 3.39103 3.41418 3.42080 3.46352 Alpha virt. eigenvalues -- 3.48708 3.48904 3.53873 3.54484 3.56606 Alpha virt. eigenvalues -- 3.57728 3.76888 3.85911 3.86125 3.86301 Alpha virt. eigenvalues -- 4.06108 4.07994 4.08027 4.11835 4.12569 Alpha virt. eigenvalues -- 4.12894 4.13009 4.13760 4.14770 4.15724 Alpha virt. eigenvalues -- 4.17619 4.17893 4.19323 4.25851 4.26859 Alpha virt. eigenvalues -- 4.28642 4.34855 4.36260 4.37212 4.43244 Alpha virt. eigenvalues -- 4.44720 4.46394 4.48370 4.49013 4.49618 Alpha virt. eigenvalues -- 4.53262 4.54935 4.58574 4.59866 4.83596 Alpha virt. eigenvalues -- 4.86534 4.87733 4.90042 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.124970 2 C 0.085605 3 C -0.139989 4 C 0.260790 5 C -0.137309 6 C 0.072873 7 C 0.474119 8 N -0.604568 9 C 0.465182 10 N -0.567059 11 C 0.227901 12 C 0.331351 13 N -0.688904 14 N -0.684414 15 C 0.328460 16 C 0.226027 17 N -0.560192 18 C -0.118749 19 C -0.099128 20 C -0.103528 21 C -0.108732 22 C -0.109130 23 C -0.103755 24 C -0.098861 25 C -0.119370 26 C 0.169473 27 C 0.044427 28 C 0.310109 29 C -0.103362 30 C -0.082203 31 C -0.099431 32 C -0.133129 33 O -0.565752 34 H 0.154329 35 H 0.079213 36 H 0.073594 37 H 0.263292 38 H 0.262006 39 H 0.098215 40 H 0.082990 41 H 0.083966 42 H 0.083219 43 H 0.082113 44 H 0.083991 45 H 0.083336 46 H 0.098744 47 H 0.099798 48 H 0.102101 49 H 0.095723 50 H 0.089522 51 H 0.089105 52 H 0.350959 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029358 2 C 0.085605 3 C -0.060776 4 C 0.260790 5 C -0.063715 6 C 0.072873 7 C 0.474119 8 N -0.604568 9 C 0.465182 10 N -0.567059 11 C 0.227901 12 C 0.331351 13 N -0.425612 14 N -0.422408 15 C 0.328460 16 C 0.226027 17 N -0.560192 18 C -0.020534 19 C -0.016138 20 C -0.019562 21 C -0.025512 22 C -0.027017 23 C -0.019764 24 C -0.015524 25 C -0.020626 26 C 0.269271 27 C 0.044427 28 C 0.310109 29 C -0.001260 30 C 0.013520 31 C -0.009909 32 C -0.044024 33 O -0.214793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.319563 2 C 0.324812 3 C -0.271803 4 C 0.498411 5 C -0.283046 6 C 0.264307 7 C 0.393777 8 N -0.810931 9 C 0.412834 10 N -0.441403 11 C 0.062880 12 C 0.046629 13 N -0.435212 14 N -0.440517 15 C 0.055530 16 C 0.073636 17 N -0.451935 18 C 0.123669 19 C -0.124876 20 C -0.099774 21 C 0.071306 22 C 0.065249 23 C -0.096047 24 C -0.117804 25 C 0.115936 26 C 0.813369 27 C -0.536460 28 C 0.470147 29 C -0.099910 30 C 0.105691 31 C -0.298659 32 C 0.233470 33 O -0.699198 34 H 0.129117 35 H 0.045633 36 H 0.038940 37 H 0.241206 38 H 0.233199 39 H 0.043281 40 H 0.004971 41 H 0.008487 42 H 0.024331 43 H 0.023446 44 H 0.009086 45 H 0.005853 46 H 0.043144 47 H 0.003853 48 H 0.040080 49 H 0.017217 50 H 0.015840 51 H 0.034052 52 H 0.433745 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190446 2 C 0.324812 3 C -0.226170 4 C 0.498411 5 C -0.244106 6 C 0.264307 7 C 0.393777 8 N -0.810931 9 C 0.412834 10 N -0.441403 11 C 0.062880 12 C 0.046629 13 N -0.194006 14 N -0.207317 15 C 0.055530 16 C 0.073636 17 N -0.451935 18 C 0.166951 19 C -0.119905 20 C -0.091287 21 C 0.095637 22 C 0.088695 23 C -0.086960 24 C -0.111950 25 C 0.159080 26 C 0.817222 27 C -0.536460 28 C 0.470147 29 C -0.059830 30 C 0.122908 31 C -0.282819 32 C 0.267522 33 O -0.265453 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 22274.6492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0019 Y= -0.9477 Z= 0.6125 Tot= 5.1276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.6222 YY= -169.8558 ZZ= -192.6565 XY= 13.4911 XZ= 2.5036 YZ= -7.1217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7560 YY= 8.5224 ZZ= -14.2784 XY= 13.4911 XZ= 2.5036 YZ= -7.1217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.5794 YYY= 0.9760 ZZZ= -4.4988 XYY= -13.0042 XXY= -33.2992 XXZ= 27.1755 XZZ= 18.6955 YZZ= 1.3506 YYZ= -3.4642 XYZ= -9.6050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14526.4570 YYYY= -12925.2070 ZZZZ= -432.4121 XXXY= -241.7250 XXXZ= 182.2363 YYYX= 194.1462 YYYZ= -94.9247 ZZZX= -8.4081 ZZZY= 15.1528 XXYY= -4668.1978 XXZZ= -2908.4704 YYZZ= -2570.4157 XXYZ= 12.3402 YYXZ= -161.3439 ZZXY= -16.9860 N-N= 2.824464865241D+03 E-N=-8.873401925328D+03 KE= 1.376275135441D+03 Exact polarizability: 539.895 0.909 487.555 -0.251 14.534 133.339 Approx polarizability: 778.829 -8.298 702.610 -2.031 36.072 232.389 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3039 -0.0002 0.0006 0.0012 0.8510 2.4655 Low frequencies --- 17.8383 23.3256 24.7860 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.8300 23.3233 24.7762 Red. masses -- 4.4425 5.7040 4.7951 Frc consts -- 0.0008 0.0018 0.0017 IR Inten -- 3.2854 1.0442 1.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.01 -0.01 -0.08 0.02 0.01 -0.05 2 6 0.01 -0.01 0.01 -0.01 -0.01 -0.09 0.02 0.01 -0.04 3 6 0.01 -0.01 0.00 -0.01 -0.01 -0.11 0.02 0.01 -0.02 4 6 0.01 -0.01 0.00 -0.01 -0.01 -0.10 0.02 0.02 -0.02 5 6 0.01 -0.01 0.00 -0.01 -0.01 -0.09 0.02 0.02 -0.02 6 6 0.01 -0.01 0.01 0.00 -0.01 -0.08 0.02 0.02 -0.04 7 6 0.00 -0.01 0.02 -0.01 -0.01 -0.06 0.02 0.01 -0.02 8 7 0.01 0.00 0.00 0.00 0.00 -0.10 0.02 0.01 -0.01 9 6 0.00 -0.01 0.00 0.00 -0.01 -0.06 0.00 0.01 -0.03 10 7 0.00 0.03 0.20 -0.01 -0.01 -0.03 0.02 0.01 0.00 11 6 -0.01 0.03 0.13 -0.01 0.00 0.03 0.02 0.01 0.02 12 6 -0.01 -0.01 -0.12 0.00 0.00 0.03 0.02 0.01 0.00 13 7 0.00 -0.03 -0.18 0.00 0.00 -0.03 0.02 0.01 -0.02 14 7 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.05 0.04 0.15 15 6 -0.01 -0.01 -0.02 0.02 0.00 0.01 0.01 0.03 0.11 16 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.07 0.00 -0.10 17 7 0.00 -0.01 0.00 -0.01 -0.01 -0.07 -0.07 -0.01 -0.19 18 6 -0.02 0.06 0.26 -0.01 0.00 0.08 0.02 0.01 0.05 19 6 -0.02 0.05 0.13 -0.01 0.00 0.14 0.02 0.01 0.06 20 6 -0.02 0.01 -0.13 0.00 0.01 0.15 0.02 0.01 0.05 21 6 -0.01 -0.02 -0.26 0.00 0.00 0.09 0.03 0.01 0.02 22 6 -0.01 -0.01 -0.03 0.04 0.00 0.07 0.03 0.05 0.24 23 6 -0.02 -0.01 -0.04 0.04 0.00 0.08 -0.03 0.03 0.15 24 6 -0.02 -0.01 -0.04 0.02 -0.01 0.04 -0.11 -0.01 -0.07 25 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.14 -0.02 -0.20 26 6 0.01 0.00 0.01 -0.05 -0.05 0.01 0.03 0.01 -0.04 27 6 0.01 0.00 0.02 -0.03 -0.02 0.04 0.02 -0.02 -0.03 28 6 0.02 0.01 0.01 0.05 0.07 -0.07 -0.02 -0.06 0.02 29 6 0.02 0.01 0.02 0.06 0.10 -0.04 -0.03 -0.09 0.04 30 6 0.01 0.01 0.03 -0.01 0.03 0.11 -0.01 -0.08 0.00 31 6 0.01 0.01 0.03 -0.09 -0.07 0.23 0.02 -0.04 -0.05 32 6 0.00 0.00 0.02 -0.10 -0.09 0.19 0.04 -0.01 -0.06 33 8 0.02 0.00 0.00 0.11 0.14 -0.21 -0.04 -0.07 0.06 34 1 0.01 -0.02 0.02 0.00 -0.01 -0.07 0.02 0.01 -0.06 35 1 0.02 -0.01 0.02 -0.01 -0.01 -0.12 0.02 0.01 -0.01 36 1 0.01 -0.01 -0.01 0.00 -0.02 -0.08 0.02 0.01 -0.02 37 1 0.01 -0.08 -0.39 0.00 0.00 -0.03 0.03 0.01 -0.04 38 1 0.00 -0.01 -0.01 0.03 0.00 0.01 0.14 0.07 0.29 39 1 -0.02 0.10 0.45 -0.02 -0.01 0.08 0.02 0.01 0.06 40 1 -0.03 0.08 0.22 -0.01 0.00 0.19 0.02 0.02 0.09 41 1 -0.03 0.00 -0.22 0.00 0.01 0.20 0.03 0.02 0.06 42 1 -0.01 -0.05 -0.45 0.00 0.01 0.10 0.03 0.01 0.01 43 1 -0.02 -0.01 -0.04 0.05 0.00 0.10 0.09 0.08 0.41 44 1 -0.02 -0.01 -0.06 0.05 0.00 0.12 -0.02 0.04 0.24 45 1 -0.02 -0.01 -0.05 0.02 -0.01 0.05 -0.16 -0.02 -0.14 46 1 -0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.20 -0.05 -0.36 47 1 0.00 -0.01 0.01 -0.11 -0.11 0.09 0.05 0.03 -0.06 48 1 0.03 0.01 0.02 0.12 0.17 -0.13 -0.06 -0.12 0.08 49 1 0.02 0.02 0.03 0.01 0.04 0.14 -0.02 -0.10 0.01 50 1 0.00 0.01 0.04 -0.14 -0.12 0.34 0.04 -0.03 -0.08 51 1 -0.01 0.00 0.03 -0.16 -0.16 0.28 0.06 0.02 -0.10 52 1 0.02 0.00 0.00 0.08 0.10 -0.21 -0.02 -0.04 0.04 4 5 6 A A A Frequencies -- 27.4322 30.2722 38.6876 Red. masses -- 5.5805 5.8820 6.1022 Frc consts -- 0.0025 0.0032 0.0054 IR Inten -- 0.8759 0.1381 0.3971 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.07 -0.03 -0.04 -0.09 0.07 -0.04 -0.02 2 6 0.01 0.03 -0.08 -0.03 -0.04 -0.07 0.06 -0.04 -0.03 3 6 0.02 0.05 -0.10 -0.03 -0.05 -0.05 0.06 -0.04 -0.03 4 6 0.01 0.05 -0.11 -0.03 -0.05 -0.05 0.06 -0.04 -0.03 5 6 0.00 0.05 -0.10 -0.03 -0.05 -0.08 0.06 -0.04 -0.03 6 6 0.00 0.04 -0.08 -0.03 -0.04 -0.09 0.06 -0.04 -0.01 7 6 0.03 0.02 -0.06 -0.04 -0.03 -0.05 0.04 0.00 -0.03 8 7 0.01 0.05 -0.09 -0.02 -0.04 -0.01 0.06 -0.04 -0.02 9 6 -0.01 0.04 -0.05 -0.01 -0.04 -0.08 0.03 -0.04 0.01 10 7 0.01 0.00 -0.02 -0.03 -0.02 -0.03 0.06 0.05 -0.06 11 6 0.03 -0.02 0.01 -0.05 0.00 0.00 0.01 0.10 -0.03 12 6 0.06 -0.01 -0.02 -0.06 -0.01 -0.01 -0.05 0.07 0.02 13 7 0.06 0.02 -0.06 -0.05 -0.03 -0.04 -0.03 0.01 0.01 14 7 -0.05 0.06 -0.12 0.02 -0.05 -0.04 -0.03 0.00 -0.03 15 6 -0.05 0.05 -0.05 0.05 -0.05 0.01 -0.08 -0.02 -0.01 16 6 0.00 0.03 0.07 0.05 -0.03 0.00 -0.05 -0.08 0.04 17 7 0.02 0.03 0.06 0.01 -0.03 -0.06 0.02 -0.09 0.06 18 6 0.03 -0.04 0.06 -0.05 0.01 0.03 0.01 0.17 -0.04 19 6 0.06 -0.06 0.08 -0.06 0.02 0.06 -0.05 0.21 0.00 20 6 0.09 -0.04 0.06 -0.07 0.02 0.06 -0.12 0.18 0.05 21 6 0.09 -0.02 0.01 -0.07 0.00 0.02 -0.12 0.11 0.06 22 6 -0.08 0.06 -0.07 0.09 -0.05 0.08 -0.16 0.01 -0.05 23 6 -0.06 0.05 0.03 0.13 -0.04 0.13 -0.20 -0.03 -0.02 24 6 -0.01 0.03 0.15 0.12 -0.03 0.12 -0.17 -0.09 0.04 25 6 0.02 0.02 0.17 0.08 -0.02 0.05 -0.10 -0.12 0.08 26 6 0.01 0.05 -0.09 -0.03 0.03 -0.05 0.06 -0.03 -0.02 27 6 -0.01 -0.01 -0.03 -0.01 0.07 -0.02 0.06 -0.02 0.00 28 6 -0.05 -0.08 0.07 0.03 0.01 0.08 0.08 -0.03 0.01 29 6 -0.08 -0.15 0.15 0.06 0.06 0.10 0.09 -0.02 0.02 30 6 -0.07 -0.15 0.14 0.05 0.18 0.03 0.08 0.00 0.03 31 6 -0.03 -0.07 0.04 0.02 0.24 -0.07 0.06 0.00 0.01 32 6 0.00 0.00 -0.04 -0.01 0.19 -0.09 0.05 -0.01 0.00 33 8 -0.05 -0.09 0.09 0.04 -0.09 0.15 0.09 -0.05 0.01 34 1 0.00 0.03 -0.05 -0.03 -0.04 -0.09 0.07 -0.04 -0.01 35 1 0.03 0.05 -0.10 -0.03 -0.05 -0.02 0.05 -0.04 -0.03 36 1 0.00 0.07 -0.10 -0.03 -0.05 -0.09 0.06 -0.04 -0.03 37 1 0.07 0.03 -0.08 -0.06 -0.04 -0.05 -0.06 -0.02 0.04 38 1 -0.09 0.07 -0.21 0.01 -0.06 -0.04 -0.03 0.04 -0.07 39 1 0.01 -0.05 0.08 -0.04 0.02 0.04 0.06 0.19 -0.08 40 1 0.06 -0.07 0.12 -0.06 0.04 0.09 -0.06 0.26 0.00 41 1 0.11 -0.05 0.08 -0.08 0.03 0.08 -0.17 0.21 0.09 42 1 0.11 -0.01 -0.01 -0.08 -0.01 0.02 -0.17 0.09 0.10 43 1 -0.12 0.08 -0.16 0.10 -0.07 0.09 -0.18 0.06 -0.09 44 1 -0.08 0.06 0.02 0.16 -0.04 0.19 -0.26 -0.01 -0.04 45 1 0.01 0.02 0.23 0.15 -0.02 0.16 -0.21 -0.12 0.07 46 1 0.06 0.01 0.26 0.08 -0.01 0.04 -0.08 -0.17 0.12 47 1 0.03 0.08 -0.13 -0.05 0.08 -0.11 0.05 -0.03 -0.02 48 1 -0.10 -0.21 0.23 0.08 0.01 0.17 0.10 -0.02 0.03 49 1 -0.09 -0.20 0.21 0.07 0.22 0.04 0.08 0.01 0.04 50 1 -0.03 -0.07 0.03 0.01 0.33 -0.13 0.05 0.02 0.02 51 1 0.02 0.05 -0.11 -0.04 0.24 -0.16 0.04 0.00 -0.01 52 1 -0.03 -0.03 0.02 0.02 -0.10 0.10 0.08 -0.05 -0.01 7 8 9 A A A Frequencies -- 69.7600 73.8108 98.5514 Red. masses -- 6.1768 5.8747 5.6473 Frc consts -- 0.0177 0.0189 0.0323 IR Inten -- 0.0265 0.0819 1.6489 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.09 0.00 0.00 0.14 -0.04 -0.08 0.01 2 6 0.01 -0.01 0.16 -0.01 0.01 0.00 0.03 -0.08 0.02 3 6 0.00 -0.01 0.09 -0.02 0.00 -0.14 0.07 -0.02 0.04 4 6 0.00 -0.01 -0.07 -0.02 -0.01 -0.12 0.03 0.05 0.05 5 6 0.00 -0.01 -0.16 -0.01 -0.01 0.01 -0.05 0.04 0.07 6 6 0.01 0.00 -0.07 0.00 0.00 0.14 -0.08 -0.02 0.04 7 6 0.00 0.00 0.23 -0.01 0.01 -0.01 0.04 -0.10 -0.02 8 7 0.00 0.00 -0.12 -0.01 0.00 -0.19 0.07 0.13 0.02 9 6 0.00 0.00 -0.10 0.03 0.00 0.20 -0.11 -0.03 0.00 10 7 0.01 0.01 0.19 -0.02 0.00 -0.01 0.06 -0.06 -0.04 11 6 0.00 0.01 0.11 -0.01 0.00 -0.01 0.02 -0.03 -0.03 12 6 -0.01 0.01 0.11 -0.01 0.00 0.00 -0.03 -0.05 -0.02 13 7 -0.01 0.00 0.21 -0.01 0.01 0.00 -0.01 -0.10 -0.03 14 7 -0.01 0.01 -0.08 0.04 -0.02 0.20 -0.08 -0.07 0.00 15 6 -0.01 0.01 -0.04 0.04 -0.02 0.10 -0.03 -0.05 -0.01 16 6 -0.01 -0.01 -0.06 0.03 0.01 0.08 -0.04 0.00 -0.02 17 7 -0.01 -0.01 -0.10 0.02 0.02 0.15 -0.09 0.01 -0.01 18 6 0.01 0.02 -0.04 -0.01 -0.01 -0.01 0.02 0.05 -0.02 19 6 0.00 0.00 -0.20 -0.01 -0.01 0.00 -0.04 0.08 0.02 20 6 -0.02 -0.01 -0.20 0.00 -0.01 0.01 -0.09 0.05 0.04 21 6 -0.02 0.00 -0.03 0.00 0.00 0.01 -0.09 -0.02 0.01 22 6 0.00 0.02 0.04 0.03 -0.04 0.00 0.04 -0.08 0.00 23 6 0.01 0.01 0.10 0.00 -0.02 -0.15 0.10 -0.05 0.02 24 6 0.00 -0.01 0.07 -0.01 0.01 -0.18 0.09 0.01 0.00 25 6 -0.01 -0.02 -0.01 0.00 0.03 -0.05 0.02 0.04 -0.02 26 6 0.00 0.02 -0.12 -0.03 0.01 -0.17 0.10 0.17 -0.06 27 6 0.00 0.02 -0.08 -0.01 0.03 -0.11 0.08 0.14 -0.08 28 6 0.03 0.00 -0.04 0.03 -0.02 -0.02 0.00 0.09 -0.03 29 6 0.02 -0.03 0.06 0.03 -0.04 0.11 -0.06 -0.05 0.06 30 6 -0.01 -0.03 0.11 -0.01 0.01 0.15 -0.05 -0.15 0.09 31 6 -0.04 0.00 0.07 -0.05 0.08 0.04 0.04 -0.08 0.02 32 6 -0.03 0.03 -0.03 -0.06 0.09 -0.08 0.11 0.06 -0.07 33 8 0.06 -0.01 -0.08 0.07 -0.06 -0.05 -0.02 0.17 -0.06 34 1 0.02 0.00 0.14 0.00 0.00 0.23 -0.07 -0.14 -0.02 35 1 0.00 -0.02 0.16 -0.04 0.01 -0.26 0.12 -0.02 0.05 36 1 0.00 -0.01 -0.29 -0.01 -0.02 0.01 -0.08 0.09 0.09 37 1 -0.02 -0.01 0.19 -0.01 0.02 0.04 -0.03 -0.13 -0.02 38 1 0.02 0.03 -0.05 0.03 -0.04 0.19 -0.09 -0.10 0.00 39 1 0.03 0.02 -0.05 -0.02 -0.01 -0.02 0.07 0.07 -0.02 40 1 0.01 0.00 -0.33 -0.01 -0.02 0.00 -0.04 0.13 0.05 41 1 -0.02 -0.02 -0.32 0.00 -0.01 0.02 -0.14 0.08 0.07 42 1 -0.04 -0.01 -0.04 0.00 0.00 0.03 -0.14 -0.04 0.03 43 1 0.01 0.03 0.06 0.03 -0.07 0.01 0.05 -0.14 0.02 44 1 0.02 0.02 0.16 -0.01 -0.04 -0.25 0.15 -0.07 0.04 45 1 0.01 -0.02 0.12 -0.04 0.02 -0.30 0.14 0.04 0.02 46 1 -0.02 -0.04 -0.02 -0.01 0.05 -0.08 0.01 0.09 -0.02 47 1 -0.02 0.03 -0.14 -0.06 0.00 -0.16 0.13 0.19 -0.08 48 1 0.05 -0.05 0.09 0.07 -0.09 0.19 -0.14 -0.10 0.11 49 1 -0.02 -0.05 0.19 -0.01 0.00 0.25 -0.10 -0.27 0.18 50 1 -0.07 0.00 0.11 -0.09 0.12 0.07 0.06 -0.15 0.04 51 1 -0.06 0.05 -0.06 -0.10 0.13 -0.15 0.18 0.10 -0.10 52 1 0.05 -0.01 -0.11 0.06 -0.06 -0.14 0.01 0.20 -0.03 10 11 12 A A A Frequencies -- 148.8990 154.0861 177.4578 Red. masses -- 6.0110 6.9669 6.4926 Frc consts -- 0.0785 0.0975 0.1205 IR Inten -- 0.9309 2.3000 2.8130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.06 -0.04 0.01 0.12 0.05 0.00 0.29 2 6 -0.07 0.06 0.03 -0.02 0.02 0.07 0.03 0.02 0.17 3 6 -0.08 0.00 0.19 -0.01 0.04 0.04 0.00 -0.01 0.07 4 6 -0.03 -0.07 0.17 0.00 0.03 0.07 -0.01 -0.03 0.02 5 6 0.02 -0.06 0.09 -0.04 0.04 0.14 0.04 -0.03 0.02 6 6 0.05 0.00 -0.01 -0.06 0.04 0.12 0.06 -0.02 0.14 7 6 -0.10 0.08 -0.03 -0.02 0.00 -0.01 0.05 0.03 0.01 8 7 -0.04 -0.09 0.14 -0.01 -0.02 -0.04 -0.04 -0.03 -0.04 9 6 0.10 0.00 -0.03 -0.12 0.06 0.00 0.04 -0.04 0.00 10 7 -0.12 0.05 -0.05 -0.02 -0.01 -0.04 0.07 0.03 -0.06 11 6 -0.09 0.01 -0.05 -0.02 -0.01 -0.06 0.08 0.02 -0.14 12 6 -0.04 0.04 -0.05 -0.01 -0.01 -0.06 0.08 0.02 -0.14 13 7 -0.06 0.08 -0.05 -0.01 -0.01 -0.05 0.07 0.02 -0.10 14 7 0.08 0.03 -0.03 -0.14 0.04 -0.07 0.00 -0.04 -0.09 15 6 0.05 0.02 -0.02 -0.11 0.05 -0.10 -0.02 -0.05 -0.12 16 6 0.05 -0.02 -0.01 -0.11 0.09 -0.10 -0.02 -0.06 -0.12 17 7 0.09 -0.03 -0.02 -0.13 0.09 -0.05 0.01 -0.06 -0.06 18 6 -0.10 -0.07 0.00 -0.02 -0.01 -0.02 0.08 0.04 -0.06 19 6 -0.03 -0.10 0.05 -0.02 -0.01 0.05 0.08 0.06 0.09 20 6 0.03 -0.07 0.04 -0.02 0.00 0.05 0.08 0.06 0.11 21 6 0.03 0.01 -0.02 -0.02 -0.01 -0.01 0.08 0.04 -0.04 22 6 -0.01 0.05 -0.01 -0.02 0.02 -0.02 -0.01 -0.04 -0.03 23 6 -0.06 0.02 0.01 0.08 0.06 0.08 0.02 -0.05 0.10 24 6 -0.05 -0.04 0.03 0.07 0.12 0.08 0.01 -0.07 0.08 25 6 0.00 -0.06 0.01 -0.03 0.14 -0.04 -0.02 -0.09 -0.05 26 6 0.03 0.01 -0.06 0.03 -0.12 -0.04 -0.08 -0.01 -0.01 27 6 0.06 0.06 -0.12 0.04 -0.13 -0.04 -0.09 0.02 -0.02 28 6 0.07 0.03 -0.07 0.14 -0.13 -0.02 -0.10 0.02 -0.02 29 6 0.03 -0.06 0.08 0.18 -0.05 -0.01 -0.10 0.03 0.02 30 6 0.00 -0.09 0.14 0.15 0.01 0.01 -0.11 0.05 0.02 31 6 0.02 0.00 0.01 0.05 -0.01 0.02 -0.11 0.07 0.00 32 6 0.05 0.08 -0.12 0.01 -0.09 -0.01 -0.12 0.06 -0.01 33 8 0.10 0.07 -0.15 0.18 -0.20 -0.04 -0.09 0.03 -0.03 34 1 0.03 0.12 -0.17 -0.06 -0.01 0.11 0.07 0.02 0.36 35 1 -0.11 -0.01 0.26 -0.01 0.04 -0.04 -0.03 -0.01 -0.02 36 1 0.04 -0.09 0.08 -0.05 0.06 0.16 0.05 -0.06 -0.11 37 1 -0.05 0.10 -0.04 -0.02 0.00 0.00 0.06 0.05 0.04 38 1 0.09 0.05 -0.03 -0.11 0.00 0.01 0.05 -0.05 0.00 39 1 -0.16 -0.10 0.01 -0.02 -0.02 -0.02 0.08 0.04 -0.05 40 1 -0.03 -0.15 0.11 -0.02 0.00 0.10 0.07 0.07 0.21 41 1 0.07 -0.09 0.08 -0.02 0.00 0.11 0.07 0.08 0.24 42 1 0.09 0.04 -0.02 -0.01 0.00 0.00 0.09 0.04 -0.02 43 1 -0.02 0.11 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.00 44 1 -0.11 0.04 0.02 0.16 0.05 0.18 0.04 -0.04 0.21 45 1 -0.09 -0.06 0.04 0.15 0.14 0.17 0.03 -0.08 0.18 46 1 0.01 -0.12 0.02 -0.03 0.19 -0.03 -0.01 -0.11 -0.05 47 1 0.09 0.08 -0.13 0.08 -0.14 0.00 -0.13 -0.04 0.02 48 1 0.02 -0.12 0.16 0.25 -0.04 -0.01 -0.08 0.01 0.04 49 1 -0.03 -0.19 0.28 0.18 0.08 0.02 -0.11 0.06 0.04 50 1 0.01 0.00 0.03 0.01 0.05 0.04 -0.11 0.09 -0.01 51 1 0.06 0.13 -0.19 -0.05 -0.10 -0.01 -0.14 0.06 -0.03 52 1 0.06 -0.01 -0.08 0.15 -0.24 -0.12 -0.09 0.04 -0.03 13 14 15 A A A Frequencies -- 189.9832 213.8598 216.0231 Red. masses -- 5.2771 4.8235 5.3826 Frc consts -- 0.1122 0.1300 0.1480 IR Inten -- 0.3316 0.4294 2.5459 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.00 -0.02 -0.12 -0.06 0.01 -0.19 2 6 0.01 -0.03 0.15 0.03 -0.03 -0.04 0.00 0.02 0.02 3 6 0.02 -0.02 0.22 0.01 -0.02 0.03 -0.01 0.01 0.22 4 6 0.00 0.01 -0.01 -0.01 -0.01 0.06 -0.03 0.01 0.08 5 6 -0.01 0.01 -0.21 0.00 -0.01 0.10 -0.05 0.01 -0.05 6 6 0.00 0.02 -0.09 0.00 0.01 -0.02 -0.07 -0.01 -0.11 7 6 0.02 -0.09 0.04 0.07 -0.08 0.00 0.04 0.05 0.00 8 7 0.00 0.00 -0.01 -0.04 -0.04 0.00 -0.05 -0.03 0.04 9 6 0.04 0.05 -0.03 0.00 0.03 -0.01 -0.11 -0.03 -0.01 10 7 0.03 -0.10 -0.04 0.08 -0.07 0.01 0.06 0.06 -0.01 11 6 0.01 -0.09 -0.13 0.08 -0.04 0.03 0.07 0.06 -0.02 12 6 -0.02 -0.11 -0.13 0.04 -0.06 0.03 0.08 0.07 -0.02 13 7 -0.01 -0.12 -0.06 0.06 -0.09 0.02 0.07 0.07 0.00 14 7 0.06 0.08 0.03 0.01 0.04 0.01 -0.08 -0.06 0.07 15 6 0.06 0.08 0.08 0.01 0.05 0.01 -0.04 -0.07 0.11 16 6 0.07 0.06 0.08 0.01 0.05 0.01 -0.05 -0.03 0.10 17 7 0.06 0.06 0.02 0.01 0.04 -0.01 -0.10 -0.03 0.04 18 6 0.01 -0.02 -0.06 0.08 0.04 0.01 0.08 0.06 0.00 19 6 -0.06 0.03 0.08 0.02 0.08 -0.02 0.10 0.06 0.01 20 6 -0.10 0.00 0.10 -0.03 0.04 -0.03 0.11 0.06 0.00 21 6 -0.09 -0.07 -0.04 -0.03 -0.03 0.01 0.11 0.06 -0.02 22 6 0.01 0.11 0.03 -0.01 0.06 0.00 0.01 -0.12 0.03 23 6 -0.05 0.09 -0.06 -0.02 0.06 -0.02 0.04 -0.09 -0.08 24 6 -0.05 0.06 -0.06 -0.01 0.05 0.00 0.04 -0.02 -0.06 25 6 0.02 0.05 0.03 0.01 0.05 0.01 0.00 0.02 0.05 26 6 0.01 0.02 -0.04 -0.09 -0.15 0.13 -0.01 0.01 -0.07 27 6 -0.01 -0.01 -0.01 -0.08 -0.08 0.04 -0.03 -0.02 -0.07 28 6 0.00 -0.01 0.00 -0.04 -0.05 0.00 0.00 -0.03 -0.05 29 6 0.02 0.03 -0.04 -0.06 -0.10 0.14 0.03 0.03 -0.04 30 6 0.01 0.02 -0.02 -0.05 0.02 0.05 -0.01 0.04 0.02 31 6 -0.02 -0.03 0.04 -0.03 0.15 -0.13 -0.07 0.00 0.06 32 6 -0.02 -0.03 0.03 -0.08 0.05 -0.07 -0.08 -0.01 -0.02 33 8 -0.01 -0.05 0.04 0.03 0.05 -0.19 0.01 -0.10 -0.02 34 1 0.00 -0.02 0.07 -0.01 -0.04 -0.21 -0.07 -0.02 -0.32 35 1 0.04 -0.02 0.38 0.03 -0.02 0.04 0.01 0.00 0.42 36 1 0.00 0.00 -0.40 0.01 -0.02 0.18 -0.06 0.03 -0.07 37 1 -0.03 -0.14 0.00 0.05 -0.10 0.00 0.07 0.06 -0.03 38 1 0.05 0.11 -0.01 0.01 0.05 0.00 -0.13 -0.07 -0.01 39 1 0.05 0.00 -0.05 0.15 0.08 0.01 0.07 0.06 0.01 40 1 -0.06 0.09 0.19 0.02 0.12 -0.04 0.10 0.04 0.04 41 1 -0.14 0.04 0.22 -0.08 0.07 -0.06 0.12 0.06 0.01 42 1 -0.14 -0.09 -0.01 -0.09 -0.07 0.00 0.13 0.07 -0.02 43 1 0.00 0.13 0.02 -0.01 0.07 -0.01 0.01 -0.20 0.02 44 1 -0.09 0.10 -0.13 -0.03 0.06 -0.04 0.05 -0.11 -0.17 45 1 -0.10 0.05 -0.13 -0.02 0.05 -0.01 0.06 0.01 -0.15 46 1 0.02 0.03 0.02 0.01 0.04 0.02 -0.01 0.09 0.05 47 1 0.02 0.06 -0.10 -0.13 -0.26 0.28 0.05 0.07 -0.15 48 1 0.03 0.05 -0.08 -0.04 -0.16 0.23 0.08 0.04 -0.05 49 1 0.02 0.04 -0.04 -0.05 0.02 0.10 0.00 0.06 0.05 50 1 -0.03 -0.05 0.07 -0.01 0.28 -0.26 -0.11 -0.01 0.12 51 1 -0.03 -0.04 0.05 -0.11 0.08 -0.13 -0.13 -0.02 -0.02 52 1 -0.01 -0.05 0.03 0.02 0.04 -0.21 -0.01 -0.15 -0.01 16 17 18 A A A Frequencies -- 230.4488 259.6448 260.3984 Red. masses -- 4.8418 4.8730 5.0326 Frc consts -- 0.1515 0.1936 0.2011 IR Inten -- 0.7620 2.4657 4.7156 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.01 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.02 -0.02 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.03 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 -0.07 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 8 7 -0.04 -0.05 0.05 0.00 0.00 0.01 0.01 0.02 -0.03 9 6 0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 10 7 0.05 -0.06 0.01 -0.01 0.04 0.28 0.00 0.00 -0.05 11 6 0.04 -0.04 0.06 -0.01 0.02 0.11 0.00 0.00 -0.03 12 6 0.02 -0.05 0.06 0.00 0.00 -0.05 0.00 0.00 0.00 13 7 0.03 -0.07 0.02 0.02 -0.04 -0.30 -0.01 0.01 0.06 14 7 0.06 0.03 -0.01 0.02 0.00 0.05 0.11 0.01 0.29 15 6 0.03 0.04 -0.05 0.00 0.00 0.01 0.02 0.00 0.05 16 6 0.03 0.02 -0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.10 17 7 0.05 0.02 -0.03 -0.02 0.00 -0.05 -0.11 -0.01 -0.27 18 6 0.05 0.02 0.03 0.01 -0.02 -0.14 -0.01 0.00 0.02 19 6 0.00 0.05 -0.03 0.01 -0.03 -0.20 -0.01 0.00 0.04 20 6 -0.04 0.02 -0.04 0.00 0.02 0.15 0.00 -0.01 -0.02 21 6 -0.04 -0.03 0.02 -0.01 0.03 0.19 0.00 -0.01 -0.04 22 6 -0.01 0.07 -0.03 -0.01 0.00 -0.03 -0.07 -0.01 -0.18 23 6 -0.03 0.05 0.03 -0.01 0.00 -0.03 -0.05 -0.01 -0.14 24 6 -0.02 0.01 0.05 0.01 0.00 0.03 0.08 0.00 0.19 25 6 0.01 -0.01 -0.01 0.01 0.00 0.03 0.05 0.00 0.13 26 6 0.01 0.08 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 0.06 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 28 6 -0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 29 6 0.01 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.05 0.05 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 -0.12 -0.05 0.15 0.00 0.00 0.00 0.01 0.00 0.00 32 6 -0.09 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 33 8 -0.06 -0.12 0.08 0.00 0.00 0.00 0.00 0.01 0.01 34 1 0.01 -0.01 -0.19 0.00 0.00 -0.01 0.00 0.00 0.02 35 1 0.01 -0.01 -0.09 0.01 0.00 0.04 0.00 0.00 0.00 36 1 0.02 -0.01 0.35 0.00 0.00 -0.01 0.01 -0.01 -0.03 37 1 0.04 -0.08 -0.01 0.03 -0.07 -0.44 -0.01 0.02 0.09 38 1 0.07 0.03 0.01 0.03 0.00 0.07 0.16 0.01 0.38 39 1 0.10 0.05 0.03 0.01 -0.04 -0.28 -0.01 0.00 0.04 40 1 0.00 0.08 -0.08 0.03 -0.06 -0.41 -0.01 0.00 0.09 41 1 -0.07 0.03 -0.10 -0.01 0.04 0.31 0.00 -0.01 -0.04 42 1 -0.09 -0.06 0.01 -0.01 0.05 0.34 0.01 -0.01 -0.07 43 1 -0.02 0.12 -0.04 -0.02 0.00 -0.06 -0.12 -0.02 -0.32 44 1 -0.05 0.06 0.06 -0.02 0.00 -0.06 -0.11 -0.01 -0.30 45 1 -0.03 0.00 0.10 0.03 0.00 0.07 0.15 0.01 0.38 46 1 0.02 -0.06 0.00 0.02 0.00 0.05 0.10 0.01 0.26 47 1 0.08 0.17 -0.28 0.00 0.01 -0.01 -0.01 -0.02 0.03 48 1 0.08 0.14 -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 -0.05 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 -0.18 -0.14 0.30 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 -0.15 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 52 1 -0.08 -0.16 0.11 0.00 -0.01 0.00 0.00 0.02 -0.01 19 20 21 A A A Frequencies -- 282.2103 311.3441 324.0629 Red. masses -- 5.4989 4.9874 4.1043 Frc consts -- 0.2580 0.2848 0.2540 IR Inten -- 1.2867 1.7712 2.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.13 0.12 -0.05 -0.13 -0.01 0.05 0.03 2 6 0.00 -0.04 -0.06 0.06 -0.06 -0.02 -0.01 0.05 -0.02 3 6 -0.05 -0.10 -0.14 0.07 -0.09 0.20 0.02 0.11 0.06 4 6 -0.04 -0.15 -0.03 0.05 -0.06 -0.02 0.03 0.11 0.01 5 6 -0.01 -0.12 -0.19 0.09 -0.06 -0.08 0.03 0.10 -0.08 6 6 0.02 -0.03 -0.02 0.11 -0.02 0.03 0.01 0.03 0.02 7 6 0.02 -0.01 -0.05 0.00 0.00 -0.08 0.01 -0.02 -0.09 8 7 -0.08 -0.26 0.29 0.07 -0.01 -0.14 -0.03 0.01 0.12 9 6 -0.03 0.02 0.03 0.05 0.01 0.17 0.03 0.00 0.07 10 7 0.03 0.00 -0.03 -0.01 0.02 -0.05 0.00 -0.04 -0.07 11 6 0.04 0.01 0.03 -0.04 0.04 0.03 0.00 -0.03 0.05 12 6 0.03 0.01 0.04 -0.05 0.04 0.05 0.00 -0.02 0.07 13 7 0.03 -0.01 -0.01 -0.05 0.01 -0.02 0.01 -0.02 -0.04 14 7 -0.06 0.05 0.03 -0.02 0.04 0.08 0.03 -0.02 0.04 15 6 -0.07 0.05 0.01 -0.11 0.02 -0.10 0.00 -0.03 -0.05 16 6 -0.07 0.06 0.01 -0.10 0.02 -0.07 0.00 -0.03 -0.05 17 7 -0.05 0.03 0.01 0.00 0.00 0.12 0.03 -0.01 0.04 18 6 0.04 0.03 0.03 -0.06 -0.02 0.05 0.00 0.00 0.07 19 6 0.04 0.03 -0.02 -0.02 -0.06 -0.02 -0.03 0.00 -0.04 20 6 0.03 0.02 -0.03 0.00 -0.05 -0.03 -0.04 -0.01 -0.05 21 6 0.03 0.01 0.02 -0.01 0.02 0.04 -0.04 -0.02 0.06 22 6 -0.03 0.03 -0.01 -0.05 0.00 -0.09 0.00 -0.03 -0.05 23 6 0.03 0.07 -0.01 0.07 0.04 0.07 0.01 -0.05 0.04 24 6 0.04 0.10 0.00 0.06 0.07 0.05 0.01 -0.05 0.03 25 6 -0.01 0.12 0.00 -0.05 0.08 -0.11 -0.02 -0.06 -0.05 26 6 0.00 0.01 -0.02 0.00 -0.05 0.01 0.06 0.13 -0.13 27 6 0.01 0.02 0.01 0.01 0.03 -0.01 -0.04 -0.09 0.06 28 6 0.01 0.03 -0.01 -0.03 0.02 -0.01 -0.03 -0.09 0.06 29 6 0.00 0.02 -0.02 -0.03 0.02 -0.01 -0.02 -0.07 0.09 30 6 -0.01 -0.04 0.03 -0.04 0.01 0.00 0.02 0.08 -0.06 31 6 0.01 -0.02 0.01 -0.02 0.01 0.01 -0.01 0.05 -0.04 32 6 0.04 0.03 -0.03 -0.01 0.03 0.01 -0.07 -0.08 0.08 33 8 0.01 0.06 -0.03 -0.05 0.02 0.04 0.03 0.01 -0.12 34 1 0.03 -0.05 0.32 0.12 -0.04 -0.23 0.01 0.08 0.06 35 1 -0.10 -0.10 -0.17 0.09 -0.11 0.40 0.07 0.11 0.13 36 1 0.02 -0.16 -0.29 0.12 -0.11 -0.18 0.00 0.13 -0.13 37 1 0.03 0.01 0.04 -0.05 -0.04 -0.16 0.02 -0.02 -0.10 38 1 0.00 0.07 0.12 0.03 0.05 0.17 0.01 -0.03 0.00 39 1 0.06 0.04 0.03 -0.11 -0.05 0.06 0.02 0.01 0.08 40 1 0.04 0.03 -0.05 -0.01 -0.08 -0.07 -0.02 0.01 -0.10 41 1 0.02 0.03 -0.08 0.03 -0.07 -0.09 -0.04 -0.02 -0.13 42 1 0.02 0.00 0.01 0.04 0.04 0.04 -0.07 -0.03 0.06 43 1 -0.02 -0.02 -0.02 -0.05 -0.06 -0.09 -0.01 -0.02 -0.05 44 1 0.07 0.05 -0.02 0.16 0.03 0.19 0.02 -0.04 0.10 45 1 0.06 0.12 0.01 0.12 0.09 0.15 0.03 -0.05 0.08 46 1 -0.02 0.18 0.00 -0.06 0.15 -0.12 -0.02 -0.07 -0.06 47 1 0.08 0.25 -0.34 -0.12 -0.16 0.14 0.24 0.38 -0.45 48 1 -0.01 0.02 -0.04 -0.03 0.01 0.00 0.02 -0.06 0.08 49 1 -0.03 -0.09 0.07 -0.05 0.00 0.01 0.06 0.19 -0.18 50 1 0.02 -0.04 0.02 -0.02 -0.01 0.02 0.00 0.13 -0.11 51 1 0.06 0.06 -0.06 -0.02 0.02 0.01 -0.11 -0.10 0.10 52 1 -0.04 -0.08 0.17 -0.03 0.09 -0.01 0.00 -0.08 -0.02 22 23 24 A A A Frequencies -- 334.0580 345.7194 353.6976 Red. masses -- 5.5090 5.1387 5.7952 Frc consts -- 0.3622 0.3619 0.4272 IR Inten -- 1.2156 0.3028 0.9975 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.20 0.12 -0.11 0.01 0.15 0.06 0.04 2 6 -0.02 0.04 -0.03 0.10 -0.11 0.03 0.05 0.06 -0.02 3 6 -0.03 0.03 -0.11 0.10 -0.11 -0.03 0.09 0.15 -0.08 4 6 0.00 -0.01 -0.07 0.07 -0.05 0.02 0.11 0.13 0.02 5 6 0.04 -0.01 0.03 0.08 -0.04 0.14 0.20 0.14 -0.06 6 6 0.04 0.01 -0.04 0.08 -0.04 0.02 0.16 0.05 -0.05 7 6 -0.01 0.03 0.23 0.00 0.00 0.03 0.01 0.01 0.02 8 7 -0.02 -0.07 0.05 0.06 -0.03 -0.02 0.02 0.00 0.15 9 6 0.04 0.00 0.11 -0.05 -0.01 -0.11 0.00 0.01 -0.04 10 7 -0.02 0.00 0.18 0.01 0.06 0.02 -0.02 -0.02 0.02 11 6 0.02 -0.05 -0.11 -0.05 0.07 -0.03 -0.03 -0.04 -0.01 12 6 0.02 -0.05 -0.16 -0.07 0.07 -0.03 -0.03 -0.03 -0.01 13 7 0.01 0.01 0.14 -0.07 0.02 0.02 -0.02 -0.01 0.03 14 7 0.00 0.01 0.07 -0.06 0.03 -0.08 -0.05 0.03 -0.01 15 6 -0.06 -0.01 -0.06 -0.01 0.03 0.09 -0.08 -0.02 0.06 16 6 -0.06 -0.01 -0.04 -0.01 0.02 0.07 -0.08 -0.04 0.05 17 7 0.01 -0.02 0.09 -0.05 -0.01 -0.09 -0.05 -0.06 -0.02 18 6 0.02 -0.03 -0.17 -0.07 -0.03 -0.03 -0.05 -0.06 -0.02 19 6 -0.02 0.03 0.09 -0.01 -0.07 0.02 -0.08 -0.04 0.01 20 6 -0.03 0.03 0.13 0.02 -0.05 0.03 -0.09 -0.04 0.02 21 6 -0.01 -0.04 -0.15 0.02 0.03 -0.03 -0.08 -0.03 -0.02 22 6 -0.03 -0.03 -0.07 0.02 0.02 0.09 0.01 -0.09 0.03 23 6 0.05 -0.01 0.05 -0.01 0.04 -0.08 0.05 -0.06 -0.04 24 6 0.04 0.00 0.03 0.00 0.06 -0.06 0.05 -0.03 -0.04 25 6 -0.04 0.01 -0.08 0.04 0.07 0.10 -0.02 0.01 0.04 26 6 0.02 0.04 -0.08 0.08 0.08 -0.14 0.02 -0.06 0.16 27 6 0.00 -0.01 0.04 -0.01 -0.05 0.02 -0.01 -0.03 -0.05 28 6 0.00 -0.01 0.04 -0.06 -0.07 0.04 -0.02 0.00 -0.10 29 6 -0.01 -0.02 0.03 -0.06 -0.05 0.07 0.01 0.07 -0.08 30 6 0.01 0.01 -0.03 -0.03 0.10 -0.06 -0.07 -0.01 0.11 31 6 0.02 0.00 -0.01 -0.04 0.06 -0.01 -0.07 0.03 0.04 32 6 0.01 -0.02 0.04 -0.07 -0.05 0.09 -0.04 0.08 -0.12 33 8 0.01 0.05 -0.02 -0.04 0.04 -0.06 -0.04 -0.09 -0.03 34 1 0.03 0.09 -0.26 0.10 -0.15 -0.04 0.20 0.14 0.13 35 1 -0.06 0.02 -0.06 0.15 -0.10 -0.10 0.15 0.15 -0.11 36 1 0.04 -0.02 0.19 0.09 -0.04 0.19 0.21 0.13 -0.06 37 1 0.01 0.01 0.13 -0.10 -0.02 -0.02 -0.01 -0.02 -0.04 38 1 -0.02 0.01 0.03 -0.01 0.06 -0.01 -0.03 0.08 0.00 39 1 0.05 -0.02 -0.22 -0.17 -0.08 -0.03 -0.05 -0.06 -0.03 40 1 -0.03 0.06 0.24 -0.01 -0.11 0.05 -0.08 -0.02 0.03 41 1 -0.05 0.06 0.32 0.06 -0.07 0.06 -0.08 -0.05 0.04 42 1 -0.04 -0.06 -0.17 0.10 0.08 -0.03 -0.09 -0.05 -0.02 43 1 -0.03 -0.07 -0.08 0.03 -0.01 0.11 0.02 -0.19 0.04 44 1 0.09 -0.02 0.14 -0.02 0.03 -0.19 0.07 -0.08 -0.08 45 1 0.08 0.02 0.10 -0.02 0.06 -0.14 0.08 0.00 -0.07 46 1 -0.05 0.05 -0.10 0.04 0.12 0.13 -0.02 0.11 0.06 47 1 0.07 0.19 -0.27 0.14 0.22 -0.33 0.07 -0.10 0.22 48 1 -0.02 -0.01 0.02 -0.01 -0.05 0.08 0.08 0.07 -0.08 49 1 0.02 0.04 -0.08 0.01 0.20 -0.17 -0.10 -0.09 0.25 50 1 0.03 0.02 -0.05 -0.02 0.10 -0.06 -0.09 0.02 0.09 51 1 0.02 -0.02 0.05 -0.13 -0.08 0.12 -0.09 0.12 -0.20 52 1 -0.01 0.01 0.06 -0.04 0.03 0.01 -0.03 -0.10 -0.02 25 26 27 A A A Frequencies -- 393.8913 434.5562 441.0040 Red. masses -- 5.1281 1.4320 2.7297 Frc consts -- 0.4688 0.1593 0.3128 IR Inten -- 11.6722 50.3159 9.4748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 2 6 0.07 -0.14 -0.03 0.01 -0.01 0.03 0.00 0.00 -0.05 3 6 0.10 -0.07 -0.07 0.00 -0.01 -0.02 0.00 -0.01 0.03 4 6 0.02 0.05 0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 5 6 -0.09 0.04 -0.08 0.00 0.00 0.01 -0.01 -0.01 -0.03 6 6 -0.12 -0.03 -0.03 0.00 0.00 -0.04 0.00 0.00 0.03 7 6 0.02 -0.04 0.03 0.00 0.01 0.04 0.00 0.00 -0.07 8 7 0.04 0.12 0.15 0.01 0.02 0.01 0.01 0.03 0.00 9 6 -0.03 -0.01 0.05 0.00 0.00 -0.03 0.01 0.00 0.04 10 7 0.05 0.06 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.04 0.11 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.16 12 6 -0.07 0.09 -0.03 0.00 0.01 0.01 0.00 0.02 0.17 13 7 -0.07 0.00 0.07 0.01 -0.02 -0.11 0.02 0.00 -0.05 14 7 0.07 -0.05 0.08 0.01 0.01 0.02 -0.02 0.00 -0.03 15 6 0.08 0.00 -0.05 0.00 0.00 0.04 -0.01 0.00 -0.05 16 6 0.09 0.03 -0.04 0.00 0.00 0.04 -0.02 0.00 -0.05 17 7 0.04 0.06 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 18 6 -0.05 0.00 -0.06 -0.01 0.00 0.03 0.01 -0.02 -0.15 19 6 0.04 -0.05 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.07 20 6 0.06 -0.03 0.04 0.00 -0.01 -0.02 -0.01 0.02 0.07 21 6 0.05 0.05 -0.05 0.00 0.01 0.02 0.01 -0.03 -0.16 22 6 -0.02 0.06 -0.08 -0.02 -0.01 -0.05 0.02 0.00 0.05 23 6 -0.03 0.03 0.07 0.02 0.00 0.03 -0.01 0.00 -0.03 24 6 -0.04 0.01 0.05 0.02 0.00 0.02 -0.01 0.00 -0.02 25 6 0.00 -0.03 -0.09 -0.02 0.01 -0.05 0.02 0.00 0.06 26 6 0.04 0.06 0.13 0.01 0.01 0.01 0.00 0.03 0.02 27 6 -0.03 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 28 6 -0.03 -0.03 -0.05 -0.01 0.00 -0.01 -0.01 0.01 -0.01 29 6 0.00 0.03 -0.03 -0.01 0.00 0.01 -0.02 0.00 0.02 30 6 -0.03 0.01 0.05 0.00 0.01 -0.01 0.00 0.01 -0.02 31 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.04 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.01 0.01 33 8 0.01 -0.13 -0.09 0.00 -0.02 -0.01 0.02 -0.04 -0.01 34 1 -0.10 -0.27 0.10 0.01 -0.01 -0.02 0.00 0.00 0.02 35 1 0.20 -0.07 -0.03 -0.02 -0.01 -0.10 -0.01 -0.01 0.05 36 1 -0.13 0.10 -0.05 0.00 0.00 0.04 0.00 -0.03 -0.10 37 1 -0.09 -0.11 -0.19 -0.09 0.17 0.91 -0.01 0.09 0.35 38 1 -0.10 -0.11 -0.19 -0.05 0.02 -0.12 0.13 0.00 0.26 39 1 -0.15 -0.07 -0.10 -0.02 0.00 0.05 0.05 -0.06 -0.50 40 1 0.04 -0.10 0.06 -0.01 -0.01 -0.01 -0.01 0.01 0.02 41 1 0.09 -0.05 0.09 0.01 -0.01 -0.05 -0.01 0.01 0.03 42 1 0.15 0.10 -0.09 0.00 0.01 0.01 0.01 -0.08 -0.51 43 1 -0.05 0.16 -0.13 -0.06 -0.02 -0.14 0.06 0.01 0.16 44 1 -0.04 0.05 0.13 0.02 0.00 0.03 -0.02 0.00 -0.03 45 1 -0.06 -0.02 0.10 0.02 0.01 0.01 -0.01 0.00 -0.01 46 1 -0.01 -0.13 -0.16 -0.06 0.02 -0.15 0.07 0.00 0.17 47 1 0.15 0.06 0.15 0.02 0.00 0.03 -0.01 0.00 0.06 48 1 0.06 0.04 -0.04 -0.01 -0.01 0.02 -0.03 -0.02 0.04 49 1 -0.04 -0.01 0.10 0.00 0.01 -0.01 0.00 0.01 -0.03 50 1 -0.06 0.05 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 51 1 -0.08 0.04 -0.11 -0.01 -0.02 0.02 -0.01 -0.04 0.05 52 1 0.02 -0.15 -0.09 0.00 -0.02 -0.02 0.01 -0.04 -0.05 28 29 30 A A A Frequencies -- 442.6204 448.4021 455.4230 Red. masses -- 2.0228 2.5847 2.0973 Frc consts -- 0.2335 0.3062 0.2563 IR Inten -- 11.3165 32.1794 55.9271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 0.00 -0.04 -0.03 -0.01 -0.04 2 6 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 3 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.02 0.02 0.01 4 6 -0.01 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.03 -0.04 5 6 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 0.02 -0.01 6 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 0.02 7 6 0.00 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 0.03 8 7 0.00 0.02 0.00 0.01 0.06 0.03 0.00 -0.02 0.00 9 6 0.00 0.00 -0.04 0.04 0.00 0.06 -0.01 0.00 0.05 10 7 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.01 0.01 11 6 0.00 -0.01 0.02 0.00 -0.01 -0.08 -0.01 0.02 -0.02 12 6 0.01 -0.01 0.02 0.01 -0.01 -0.09 -0.02 0.01 -0.02 13 7 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 -0.02 -0.03 14 7 -0.05 0.02 -0.09 -0.03 0.01 -0.05 -0.05 -0.02 -0.07 15 6 0.04 0.01 0.14 -0.03 0.00 -0.06 0.04 -0.01 -0.02 16 6 0.03 -0.01 0.12 -0.03 -0.01 -0.06 0.03 0.01 -0.03 17 7 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.04 0.01 18 6 0.01 0.00 -0.03 0.00 0.01 0.07 -0.01 0.00 0.01 19 6 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 20 6 0.00 0.01 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 21 6 0.00 -0.01 -0.02 0.00 0.01 0.07 0.00 0.01 0.01 22 6 -0.04 -0.01 -0.11 0.03 0.00 0.06 0.02 0.02 0.01 23 6 0.03 0.00 0.04 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 24 6 0.03 -0.01 0.05 0.00 -0.01 -0.02 -0.02 -0.02 0.01 25 6 -0.04 0.00 -0.10 0.02 0.00 0.07 0.02 -0.02 0.02 26 6 0.00 0.02 0.01 -0.03 0.10 0.06 0.04 -0.05 -0.03 27 6 0.00 0.03 -0.03 -0.03 0.08 0.00 0.00 -0.12 0.06 28 6 0.00 0.01 -0.01 -0.03 0.06 0.01 0.01 -0.07 0.01 29 6 -0.01 -0.01 0.02 -0.06 0.02 0.04 0.06 0.02 -0.07 30 6 0.00 0.01 -0.02 -0.01 -0.01 -0.04 0.00 -0.01 0.07 31 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 32 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.04 -0.06 33 8 0.01 -0.02 0.00 0.10 -0.13 -0.06 -0.07 0.09 0.02 34 1 0.01 0.01 0.04 0.01 0.00 -0.05 -0.04 -0.03 -0.06 35 1 -0.01 0.00 -0.02 -0.01 -0.03 0.00 0.03 0.02 0.04 36 1 0.01 -0.03 -0.03 0.01 -0.06 -0.04 -0.03 0.04 0.00 37 1 0.04 -0.04 -0.30 -0.02 0.03 0.17 -0.05 0.03 0.30 38 1 0.33 0.06 0.61 0.33 0.02 0.63 0.34 -0.06 0.69 39 1 0.02 0.00 -0.08 -0.01 0.03 0.23 -0.04 -0.01 0.05 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 41 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 42 1 -0.01 -0.02 -0.06 -0.01 0.03 0.23 0.02 0.03 0.03 43 1 -0.14 -0.03 -0.37 0.08 0.00 0.18 0.02 0.06 0.02 44 1 0.01 -0.01 -0.01 -0.01 0.00 -0.04 -0.05 0.00 -0.02 45 1 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.01 46 1 -0.14 0.01 -0.34 0.08 0.01 0.20 0.04 -0.07 0.05 47 1 -0.01 -0.01 0.05 -0.05 0.07 0.10 0.10 0.02 -0.12 48 1 -0.03 -0.04 0.05 -0.15 0.00 0.05 0.16 0.09 -0.16 49 1 0.01 0.02 -0.04 -0.02 -0.03 -0.08 0.00 -0.01 0.12 50 1 0.00 -0.01 0.01 0.01 -0.05 -0.02 0.00 0.07 -0.01 51 1 -0.01 -0.05 0.06 0.05 -0.05 0.08 -0.01 0.13 -0.19 52 1 0.01 -0.02 -0.03 0.05 -0.20 -0.16 -0.03 0.14 0.11 31 32 33 A A A Frequencies -- 465.2141 497.2673 514.0685 Red. masses -- 3.7495 5.1111 5.2029 Frc consts -- 0.4781 0.7446 0.8101 IR Inten -- 11.0588 14.9778 2.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.03 0.00 0.04 -0.07 0.02 0.02 2 6 0.02 -0.01 0.04 -0.04 0.01 -0.02 -0.02 -0.01 0.08 3 6 0.02 0.01 0.04 -0.05 -0.10 0.00 -0.04 0.02 -0.05 4 6 0.00 0.02 -0.06 -0.02 -0.10 0.05 -0.07 0.04 0.04 5 6 0.03 0.02 0.06 -0.07 -0.12 0.01 -0.07 0.01 0.05 6 6 0.03 0.00 0.04 -0.01 -0.04 -0.03 -0.04 0.01 -0.11 7 6 0.02 -0.02 -0.02 -0.08 0.08 -0.02 0.06 -0.13 0.01 8 7 -0.04 -0.05 -0.06 0.14 0.18 -0.03 -0.07 0.07 0.00 9 6 -0.01 0.00 -0.03 0.08 -0.02 -0.04 0.17 0.02 -0.05 10 7 0.02 0.00 -0.02 -0.12 -0.01 0.01 0.13 -0.01 -0.03 11 6 -0.01 0.02 0.03 0.02 -0.10 0.01 -0.02 0.12 0.01 12 6 -0.02 0.02 0.04 0.09 -0.07 0.00 -0.11 0.07 0.03 13 7 -0.01 -0.02 -0.02 0.05 0.09 0.02 -0.08 -0.13 -0.01 14 7 0.00 0.00 -0.01 0.04 0.06 0.01 0.08 0.17 0.01 15 6 0.02 0.00 0.05 -0.08 0.02 0.01 -0.16 0.06 -0.01 16 6 0.01 0.00 0.04 -0.07 -0.03 0.02 -0.14 -0.07 0.01 17 7 -0.01 0.00 -0.02 0.05 -0.08 0.00 0.11 -0.13 0.03 18 6 -0.01 -0.01 -0.02 0.04 0.00 0.00 -0.03 0.05 -0.01 19 6 0.00 -0.01 0.01 -0.02 0.06 -0.01 0.08 -0.03 0.02 20 6 0.00 -0.01 0.01 -0.01 0.06 -0.01 0.06 -0.05 0.01 21 6 0.00 0.00 -0.02 0.01 -0.04 0.01 0.03 0.02 0.00 22 6 -0.01 0.00 -0.02 -0.03 -0.01 0.01 -0.01 -0.04 0.01 23 6 0.01 0.00 0.01 0.04 0.03 -0.01 0.08 -0.01 -0.03 24 6 0.01 0.00 0.01 0.04 0.03 -0.02 0.08 -0.05 -0.04 25 6 -0.01 0.00 -0.02 -0.01 0.03 0.01 -0.05 0.00 0.03 26 6 -0.09 0.06 -0.05 0.12 0.11 0.03 -0.04 0.01 -0.02 27 6 -0.10 -0.02 0.23 0.00 -0.14 0.09 -0.03 -0.02 -0.01 28 6 -0.04 0.03 0.16 -0.08 -0.15 0.05 0.04 -0.02 0.02 29 6 -0.04 0.12 -0.09 0.02 0.06 -0.06 0.06 -0.03 -0.01 30 6 -0.04 -0.12 0.02 -0.02 0.03 0.07 0.05 -0.02 0.00 31 6 0.00 -0.07 -0.04 0.02 0.02 0.07 -0.02 -0.02 -0.01 32 6 0.06 0.09 -0.06 0.03 0.03 -0.08 -0.03 -0.02 -0.04 33 8 0.15 -0.05 -0.04 -0.07 -0.04 -0.09 0.00 0.06 0.04 34 1 0.03 -0.01 -0.10 -0.02 0.01 0.08 -0.07 0.01 0.05 35 1 0.05 0.01 0.07 -0.12 -0.10 -0.06 -0.05 0.03 -0.15 36 1 0.03 0.03 0.10 -0.06 -0.14 -0.04 -0.07 0.02 0.10 37 1 -0.02 -0.04 -0.04 0.16 0.18 -0.15 -0.18 -0.29 -0.13 38 1 -0.08 0.01 -0.16 0.00 0.16 -0.13 0.22 0.38 0.13 39 1 -0.03 -0.03 -0.09 0.16 0.07 0.02 -0.15 -0.03 -0.06 40 1 0.00 -0.02 0.00 -0.02 0.07 -0.01 0.08 -0.07 0.00 41 1 0.01 -0.02 -0.01 -0.04 0.08 0.01 0.05 -0.05 -0.02 42 1 0.02 0.01 -0.10 -0.10 -0.09 0.03 0.16 0.09 -0.06 43 1 -0.04 -0.01 -0.10 -0.01 -0.09 0.04 0.04 -0.22 0.10 44 1 0.00 0.00 -0.01 0.07 0.02 -0.01 0.10 -0.01 0.02 45 1 0.00 0.00 -0.01 0.04 0.03 -0.02 0.12 -0.02 -0.03 46 1 -0.04 0.00 -0.10 -0.01 0.14 0.03 -0.03 0.19 0.12 47 1 -0.14 0.20 -0.25 0.22 0.08 0.08 0.01 0.00 0.01 48 1 -0.13 0.29 -0.34 0.19 0.21 -0.24 0.06 -0.01 -0.04 49 1 -0.07 -0.17 0.00 -0.01 0.07 0.00 0.08 0.02 0.02 50 1 0.05 -0.05 -0.13 0.03 0.08 0.02 -0.05 0.02 0.00 51 1 0.25 0.26 -0.26 0.01 0.20 -0.31 -0.01 0.00 -0.06 52 1 0.05 -0.21 -0.13 -0.01 0.06 -0.09 0.02 0.09 0.05 34 35 36 A A A Frequencies -- 548.5882 554.9731 569.4637 Red. masses -- 6.4567 3.5313 7.2647 Frc consts -- 1.1449 0.6408 1.3880 IR Inten -- 5.8486 0.9773 14.2194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.12 -0.01 -0.01 0.04 0.00 0.00 0.03 0.01 2 6 -0.03 0.11 0.09 0.00 0.04 -0.02 0.12 0.03 -0.01 3 6 -0.02 0.12 -0.01 -0.01 0.03 -0.01 0.03 -0.13 0.00 4 6 0.10 -0.06 -0.09 0.01 -0.02 0.04 -0.03 -0.09 0.03 5 6 -0.04 -0.06 0.03 0.01 -0.01 -0.02 -0.13 -0.07 0.01 6 6 -0.07 -0.02 -0.02 0.00 0.01 -0.02 -0.06 0.10 -0.02 7 6 0.06 -0.05 0.02 0.04 -0.02 0.00 0.12 0.08 -0.01 8 7 0.13 -0.15 -0.04 0.01 -0.04 -0.01 0.02 -0.01 -0.01 9 6 0.01 -0.01 0.00 -0.03 0.01 0.01 -0.01 0.13 -0.01 10 7 0.09 -0.01 -0.03 0.05 0.00 0.00 0.12 0.10 -0.01 11 6 0.00 0.06 0.01 0.01 0.03 0.00 0.09 0.03 0.01 12 6 -0.05 0.04 0.03 -0.02 0.02 -0.01 0.07 0.06 -0.02 13 7 -0.02 -0.06 -0.03 -0.01 -0.03 0.01 0.13 0.08 0.01 14 7 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.13 0.03 15 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.08 -0.03 16 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.09 0.01 17 7 0.01 -0.01 0.00 -0.02 0.03 0.01 0.01 0.14 0.00 18 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.05 -0.19 0.04 19 6 0.01 -0.03 0.02 0.00 -0.02 0.00 -0.16 -0.12 -0.01 20 6 -0.01 -0.05 -0.01 -0.01 -0.03 0.01 -0.19 -0.10 0.02 21 6 -0.02 0.03 0.00 -0.02 0.02 0.00 -0.16 0.12 -0.04 22 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.16 -0.06 -0.08 23 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 -0.20 0.02 24 6 0.00 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.19 -0.02 25 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.16 -0.07 0.08 26 6 0.11 -0.06 -0.01 0.00 -0.05 0.03 0.01 0.01 -0.01 27 6 0.11 -0.01 0.04 0.04 0.06 -0.07 -0.01 -0.01 0.02 28 6 -0.15 0.05 -0.12 -0.07 -0.12 0.15 0.02 0.01 -0.01 29 6 -0.13 0.14 0.04 -0.05 -0.04 0.09 0.01 0.00 -0.03 30 6 -0.10 0.06 0.08 0.03 0.12 -0.14 -0.02 -0.02 0.02 31 6 0.21 0.11 0.05 -0.02 -0.13 0.21 -0.02 0.02 -0.04 32 6 0.16 -0.01 0.12 0.07 0.11 -0.12 -0.02 0.00 0.02 33 8 -0.11 -0.15 -0.12 0.00 0.02 -0.07 0.01 0.00 0.01 34 1 -0.15 0.14 -0.06 0.00 0.06 0.04 -0.07 -0.11 0.02 35 1 -0.19 0.10 0.02 -0.06 0.03 -0.03 -0.04 -0.13 -0.05 36 1 -0.10 0.04 0.15 0.02 -0.02 -0.04 -0.10 -0.11 -0.03 37 1 -0.07 -0.17 -0.14 -0.04 -0.08 0.01 0.16 0.09 -0.07 38 1 0.03 0.01 0.03 -0.03 -0.05 0.01 -0.03 0.16 -0.05 39 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.01 0.02 -0.21 0.04 40 1 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.17 0.06 -0.05 41 1 0.01 -0.06 -0.04 0.00 -0.03 0.01 -0.04 -0.18 0.07 42 1 0.05 0.06 -0.05 0.02 0.03 0.00 -0.17 0.11 -0.02 43 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.17 -0.07 -0.05 44 1 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.09 -0.13 0.11 45 1 0.00 0.01 0.01 -0.01 0.00 0.00 0.12 -0.09 -0.09 46 1 0.00 0.02 0.00 0.00 -0.04 0.00 -0.15 -0.10 0.09 47 1 0.02 0.00 -0.10 -0.07 -0.14 0.15 0.00 0.02 -0.02 48 1 -0.06 0.07 0.15 0.03 0.11 -0.10 0.00 -0.01 -0.02 49 1 -0.22 -0.18 0.06 0.12 0.35 -0.49 -0.02 -0.04 0.07 50 1 0.29 0.04 -0.01 -0.04 -0.21 0.28 -0.01 0.03 -0.06 51 1 0.05 -0.06 0.18 0.11 0.23 -0.29 -0.02 -0.01 0.03 52 1 -0.15 -0.20 -0.10 0.01 0.05 -0.13 0.01 0.00 0.02 37 38 39 A A A Frequencies -- 574.2730 580.7564 585.7692 Red. masses -- 5.4971 4.6212 3.9548 Frc consts -- 1.0681 0.9183 0.7995 IR Inten -- 14.3943 1.0305 4.8217 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 0.08 -0.06 -0.02 0.01 0.03 -0.03 2 6 -0.04 -0.03 -0.15 0.01 -0.07 0.21 0.01 0.02 0.04 3 6 -0.05 -0.06 0.04 0.01 -0.05 -0.05 -0.03 -0.02 -0.01 4 6 -0.08 -0.01 -0.02 -0.02 0.02 -0.04 -0.03 -0.02 -0.07 5 6 0.03 0.01 -0.04 0.04 0.04 0.05 -0.01 -0.03 -0.01 6 6 0.08 0.07 0.19 0.02 0.03 -0.17 0.02 0.00 0.05 7 6 -0.03 -0.06 -0.01 -0.07 0.03 0.04 0.03 0.01 0.04 8 7 -0.05 0.04 0.00 -0.04 -0.02 0.01 -0.01 0.04 0.03 9 6 0.00 0.09 0.03 -0.05 0.04 -0.02 0.02 -0.01 0.03 10 7 -0.02 -0.05 0.04 -0.10 -0.02 -0.03 0.04 0.03 0.05 11 6 -0.04 0.01 -0.01 -0.03 -0.06 -0.03 0.03 0.01 -0.08 12 6 -0.07 -0.03 -0.05 0.01 -0.03 0.12 0.00 0.03 0.10 13 7 -0.09 -0.07 0.04 -0.02 0.02 -0.10 0.03 -0.01 -0.07 14 7 -0.03 0.09 -0.05 -0.01 0.03 0.08 -0.02 -0.02 -0.08 15 6 0.04 0.06 0.07 0.00 0.02 -0.10 0.03 -0.01 0.09 16 6 -0.01 0.07 0.01 0.02 0.05 0.01 -0.03 -0.01 -0.07 17 7 -0.02 0.11 -0.05 -0.02 0.08 0.03 0.01 -0.01 0.04 18 6 -0.02 0.11 0.00 0.00 0.04 -0.09 0.02 -0.06 -0.11 19 6 0.11 0.05 -0.03 0.02 0.07 0.12 -0.03 0.00 0.17 20 6 0.09 0.03 0.03 0.06 0.04 -0.13 -0.03 -0.05 -0.17 21 6 0.07 -0.07 -0.01 0.04 -0.04 0.10 -0.04 0.05 0.11 22 6 0.13 -0.04 -0.01 0.05 -0.01 -0.09 0.02 0.00 0.12 23 6 0.00 -0.14 -0.05 0.03 -0.07 0.09 -0.06 0.01 -0.15 24 6 0.02 -0.13 0.05 -0.05 -0.07 -0.08 0.06 0.03 0.15 25 6 -0.13 -0.05 0.02 -0.03 -0.03 0.08 -0.02 0.01 -0.11 26 6 -0.04 0.03 0.00 -0.03 -0.01 -0.01 -0.01 0.04 0.04 27 6 -0.02 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 28 6 -0.07 -0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.01 29 6 0.02 0.09 0.06 -0.01 0.04 0.04 0.03 -0.01 0.01 30 6 0.09 0.01 0.06 0.04 0.02 0.01 0.04 0.00 0.00 31 6 0.14 0.02 0.04 0.06 -0.01 0.03 -0.01 -0.01 0.00 32 6 0.07 -0.09 -0.03 0.04 -0.02 -0.02 -0.02 -0.03 -0.03 33 8 -0.10 -0.03 -0.05 -0.04 -0.01 -0.02 -0.01 0.01 0.00 34 1 0.10 0.03 -0.05 0.07 -0.08 -0.06 0.01 0.04 -0.10 35 1 -0.03 -0.07 0.20 0.10 -0.03 -0.20 -0.05 -0.03 0.07 36 1 0.09 -0.09 -0.21 0.06 0.01 0.25 0.01 -0.05 0.04 37 1 -0.16 -0.10 0.24 0.06 0.04 -0.36 0.03 -0.05 -0.22 38 1 -0.18 0.11 -0.34 0.07 -0.02 0.27 -0.09 -0.03 -0.21 39 1 -0.04 0.10 0.04 0.06 0.06 -0.15 0.01 -0.07 -0.13 40 1 0.11 -0.04 -0.03 0.01 0.03 0.24 -0.05 0.07 0.35 41 1 0.00 0.09 0.08 0.02 0.04 -0.33 0.01 -0.10 -0.38 42 1 0.11 -0.04 0.03 0.00 -0.08 0.02 -0.03 0.05 0.08 43 1 0.11 -0.04 -0.08 0.07 0.03 -0.03 0.00 0.00 0.08 44 1 -0.13 -0.10 -0.10 0.02 -0.04 0.24 -0.12 0.00 -0.35 45 1 0.12 -0.06 0.03 -0.03 -0.04 -0.17 0.11 0.03 0.32 46 1 -0.15 -0.08 -0.04 -0.01 -0.08 0.13 -0.03 0.01 -0.13 47 1 -0.03 0.03 0.01 -0.03 0.00 -0.02 0.02 0.04 0.05 48 1 0.08 0.08 0.08 0.01 0.03 0.05 0.04 -0.01 0.01 49 1 0.04 -0.08 0.00 0.02 -0.02 -0.05 0.05 0.02 0.01 50 1 0.10 0.09 0.06 0.04 0.00 0.06 -0.04 0.02 0.03 51 1 0.04 -0.09 -0.04 0.03 -0.03 -0.02 -0.02 -0.03 -0.04 52 1 -0.08 0.00 -0.03 -0.04 -0.02 -0.01 0.01 0.04 0.03 40 41 42 A A A Frequencies -- 590.4718 592.0760 602.6118 Red. masses -- 6.6047 4.6979 4.8366 Frc consts -- 1.3568 0.9703 1.0348 IR Inten -- 6.6608 0.5990 3.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 0.04 -0.06 -0.01 0.06 0.14 -0.06 2 6 0.02 0.01 -0.03 0.03 -0.06 0.18 -0.04 0.11 0.18 3 6 -0.05 -0.03 0.01 0.03 -0.03 -0.03 -0.12 -0.02 -0.05 4 6 -0.11 0.03 -0.02 -0.03 0.05 -0.02 -0.04 -0.12 -0.08 5 6 0.02 0.01 -0.01 0.01 0.05 0.04 0.06 -0.12 0.00 6 6 0.06 -0.01 0.06 -0.01 0.00 -0.16 0.11 0.03 -0.05 7 6 0.07 0.01 0.00 -0.02 0.04 0.00 0.03 -0.03 0.05 8 7 -0.14 0.08 0.01 -0.07 -0.01 0.00 0.08 0.11 0.04 9 6 0.00 -0.06 0.00 -0.01 0.00 0.00 -0.06 0.01 0.04 10 7 0.10 0.06 0.00 -0.03 0.00 -0.12 0.07 -0.01 -0.11 11 6 0.06 0.05 -0.01 0.00 -0.02 0.10 0.01 0.06 0.06 12 6 0.02 0.05 -0.01 0.05 -0.01 -0.03 -0.07 0.00 0.02 13 7 0.06 0.01 0.01 0.03 0.05 0.01 -0.05 -0.07 -0.03 14 7 0.02 -0.09 0.02 -0.02 -0.01 -0.01 -0.04 -0.09 0.01 15 6 -0.02 -0.07 -0.04 0.02 0.00 0.03 0.06 -0.05 -0.02 16 6 0.04 -0.06 0.07 -0.03 -0.01 -0.10 0.05 0.06 0.00 17 7 -0.04 -0.08 -0.07 0.03 0.00 0.12 -0.06 0.08 -0.01 18 6 0.04 -0.10 0.01 0.00 -0.01 0.11 0.02 0.04 0.05 19 6 -0.06 -0.07 0.01 -0.03 -0.02 -0.15 0.08 -0.01 -0.06 20 6 -0.10 -0.07 0.00 -0.02 0.04 0.14 0.00 -0.04 0.08 21 6 -0.09 0.08 -0.01 0.00 0.00 -0.10 -0.01 -0.05 -0.04 22 6 -0.14 0.01 -0.04 0.04 0.01 0.10 0.00 -0.03 -0.01 23 6 0.03 0.11 0.12 -0.06 0.01 -0.14 -0.04 -0.06 0.04 24 6 -0.05 0.10 -0.12 0.06 0.01 0.14 -0.06 0.05 0.00 25 6 0.14 0.04 0.05 -0.03 -0.01 -0.11 0.00 0.04 0.02 26 6 -0.13 0.07 0.00 -0.06 -0.01 -0.02 0.06 0.12 0.07 27 6 -0.10 -0.02 -0.04 -0.03 0.00 -0.02 -0.02 -0.02 0.01 28 6 -0.07 0.00 -0.03 -0.04 0.01 -0.01 0.04 -0.03 0.00 29 6 0.06 0.13 0.11 0.00 0.06 0.06 0.05 -0.05 -0.05 30 6 0.21 -0.01 0.07 0.08 0.01 0.01 -0.01 -0.02 0.01 31 6 0.17 -0.01 0.03 0.08 -0.01 0.03 -0.08 0.01 -0.05 32 6 0.04 -0.17 -0.11 0.04 -0.05 -0.04 -0.07 -0.01 -0.01 33 8 -0.13 0.01 -0.03 -0.05 0.00 -0.02 0.02 0.01 0.02 34 1 0.09 0.03 -0.06 0.02 -0.10 -0.04 0.13 0.28 -0.14 35 1 -0.02 -0.03 0.06 0.11 -0.01 -0.20 -0.32 -0.04 -0.07 36 1 0.07 -0.08 -0.07 0.01 0.05 0.22 0.15 -0.26 0.14 37 1 0.05 -0.01 -0.01 0.09 0.10 -0.07 -0.11 -0.19 -0.19 38 1 0.03 -0.13 0.07 0.02 -0.02 0.07 -0.10 -0.22 -0.02 39 1 0.00 -0.13 0.02 0.04 0.00 0.07 -0.03 -0.01 -0.01 40 1 -0.07 0.05 0.00 -0.02 -0.03 -0.35 0.09 -0.01 -0.19 41 1 -0.01 -0.12 0.01 -0.01 0.05 0.30 -0.06 -0.01 0.10 42 1 -0.07 0.09 -0.01 -0.04 -0.03 -0.14 0.05 -0.02 -0.11 43 1 -0.15 0.02 -0.06 0.05 0.02 0.14 -0.02 0.06 -0.03 44 1 0.17 0.06 0.22 -0.12 0.01 -0.29 0.00 -0.07 0.03 45 1 -0.19 0.04 -0.24 0.12 0.00 0.34 -0.04 0.07 -0.04 46 1 0.12 0.05 0.02 -0.01 -0.01 -0.07 0.00 -0.06 0.00 47 1 -0.10 0.07 0.01 -0.06 0.00 -0.04 0.13 0.09 0.13 48 1 0.11 0.13 0.12 0.01 0.05 0.07 0.06 -0.04 -0.06 49 1 0.16 -0.11 -0.01 0.05 -0.04 -0.05 0.03 0.04 0.09 50 1 0.05 0.15 0.10 0.04 0.03 0.07 -0.09 0.05 -0.06 51 1 0.05 -0.17 -0.10 0.04 -0.06 -0.03 -0.07 0.00 -0.02 52 1 -0.09 0.05 0.00 -0.05 -0.01 -0.01 0.07 0.07 0.05 43 44 45 A A A Frequencies -- 617.5118 630.3822 632.7817 Red. masses -- 5.1478 6.6433 6.0112 Frc consts -- 1.1565 1.5554 1.4181 IR Inten -- 3.7392 1.6301 5.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.07 0.00 0.00 0.00 0.03 0.05 0.00 2 6 -0.02 0.03 -0.14 0.00 0.00 0.01 -0.02 0.04 0.00 3 6 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.01 4 6 -0.04 -0.02 0.37 0.00 0.00 -0.02 -0.02 -0.05 0.07 5 6 0.05 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.04 -0.01 6 6 0.05 0.02 -0.23 -0.01 0.00 0.01 0.05 0.01 -0.05 7 6 0.02 -0.02 -0.04 -0.05 0.08 -0.01 0.06 -0.08 0.02 8 7 -0.02 0.04 -0.12 0.00 0.00 0.00 0.02 0.04 -0.02 9 6 -0.06 0.00 -0.03 -0.07 -0.01 0.03 -0.10 0.00 0.04 10 7 0.04 0.03 0.07 0.00 0.16 -0.02 0.04 -0.14 0.01 11 6 0.02 0.04 -0.04 0.11 0.07 0.00 -0.08 -0.04 0.00 12 6 -0.05 0.00 -0.02 -0.10 -0.07 0.00 0.07 0.07 0.00 13 7 -0.04 -0.03 0.03 -0.13 0.06 -0.02 0.11 -0.09 0.02 14 7 -0.01 -0.07 0.04 -0.11 0.07 0.04 -0.13 0.04 0.06 15 6 0.03 -0.05 -0.04 0.00 0.12 0.00 0.02 0.11 -0.01 16 6 0.02 0.03 -0.05 0.00 -0.12 0.01 0.02 -0.10 0.00 17 7 0.00 0.05 0.10 -0.12 -0.09 0.04 -0.14 -0.05 0.05 18 6 0.04 0.01 -0.04 0.21 0.01 0.01 -0.17 -0.01 -0.01 19 6 0.06 0.00 0.05 0.21 0.01 0.01 -0.17 -0.02 -0.01 20 6 -0.02 -0.06 -0.04 -0.11 -0.18 0.02 0.09 0.14 -0.01 21 6 -0.03 -0.03 0.03 -0.10 -0.18 0.02 0.08 0.16 -0.02 22 6 0.00 -0.03 0.03 0.07 0.18 -0.04 0.09 0.17 -0.04 23 6 -0.05 -0.03 -0.03 0.07 0.18 -0.03 0.06 0.16 -0.03 24 6 -0.02 0.05 0.06 0.10 -0.17 -0.04 0.09 -0.16 -0.03 25 6 0.00 0.03 -0.04 0.10 -0.17 -0.03 0.09 -0.16 -0.03 26 6 0.00 -0.01 -0.12 0.01 -0.01 0.00 0.01 0.04 -0.01 27 6 0.00 -0.02 0.05 0.01 0.00 0.00 -0.01 -0.01 0.01 28 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 29 6 -0.02 0.06 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.01 30 6 -0.03 -0.04 0.05 -0.02 0.01 0.00 0.00 -0.01 0.02 31 6 0.05 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 32 6 0.02 -0.02 0.06 0.00 0.01 0.01 -0.01 -0.01 0.01 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.12 0.09 0.38 0.00 -0.01 -0.02 0.06 0.11 0.06 35 1 -0.09 0.03 -0.38 -0.01 -0.01 0.01 -0.13 0.00 -0.09 36 1 0.10 -0.10 -0.27 -0.01 0.01 0.02 0.07 -0.11 -0.06 37 1 -0.06 -0.06 0.06 -0.08 0.14 0.02 0.04 -0.20 -0.06 38 1 0.02 -0.15 0.15 -0.17 -0.01 -0.03 -0.22 -0.09 -0.03 39 1 -0.01 -0.02 0.00 0.14 -0.03 0.02 -0.14 0.01 -0.02 40 1 0.05 0.05 0.12 0.20 0.23 -0.02 -0.17 -0.20 0.01 41 1 -0.06 -0.04 -0.06 -0.30 -0.07 0.00 0.26 0.04 0.00 42 1 0.02 0.01 0.08 -0.04 -0.14 0.02 0.05 0.14 -0.03 43 1 0.01 0.04 0.09 0.08 0.10 -0.05 0.09 0.13 -0.05 44 1 -0.02 -0.05 -0.05 -0.11 0.27 0.03 -0.12 0.25 0.03 45 1 0.02 0.06 0.13 -0.06 -0.29 0.02 -0.06 -0.27 0.03 46 1 0.02 -0.04 0.01 0.09 -0.09 -0.04 0.09 -0.12 -0.05 47 1 -0.05 -0.08 -0.04 0.01 0.00 0.00 0.01 0.00 0.04 48 1 -0.01 0.10 -0.09 0.00 -0.01 0.00 0.02 0.02 -0.04 49 1 -0.06 -0.10 0.06 -0.01 0.01 0.00 0.00 -0.01 0.03 50 1 0.09 0.07 -0.12 0.01 -0.02 0.00 0.00 0.03 -0.04 51 1 0.03 0.00 0.03 0.00 0.01 0.01 -0.01 0.00 -0.01 52 1 -0.01 -0.01 -0.09 0.00 -0.01 0.00 0.01 0.02 -0.02 46 47 48 A A A Frequencies -- 690.2432 705.7394 730.0491 Red. masses -- 4.4606 2.8716 4.2358 Frc consts -- 1.2521 0.8427 1.3301 IR Inten -- 8.8409 5.3371 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.11 -0.08 0.01 -0.09 -0.02 -0.01 0.00 2 6 0.02 0.06 -0.13 0.03 0.01 0.13 0.02 0.00 -0.11 3 6 0.07 0.06 0.09 0.06 0.06 -0.07 0.04 -0.01 -0.02 4 6 0.13 -0.07 -0.12 0.10 -0.03 0.17 0.02 0.01 0.09 5 6 0.02 -0.07 0.10 -0.01 -0.03 -0.08 -0.03 0.01 -0.02 6 6 -0.03 -0.04 -0.16 -0.03 -0.04 0.12 -0.03 0.00 -0.11 7 6 0.01 0.00 -0.06 0.00 0.01 -0.01 -0.01 0.05 0.27 8 7 0.13 -0.09 -0.02 0.07 -0.06 -0.03 0.00 -0.02 -0.02 9 6 -0.04 -0.01 -0.05 0.01 -0.02 0.02 0.11 0.01 0.28 10 7 -0.01 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.13 11 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 12 6 -0.02 -0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.03 13 7 -0.02 0.01 0.02 -0.01 0.02 0.00 0.00 0.01 -0.09 14 7 -0.02 0.00 0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.09 15 6 0.00 0.02 -0.03 0.00 0.01 0.01 0.01 0.00 0.03 16 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 17 7 0.01 0.02 0.04 0.01 0.00 -0.02 -0.04 -0.01 -0.14 18 6 -0.02 0.03 -0.02 -0.02 0.02 0.00 -0.01 0.01 0.03 19 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 21 6 0.01 -0.04 0.01 0.01 -0.03 0.01 0.00 -0.02 0.02 22 6 0.04 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.02 23 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 24 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 25 6 -0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.04 26 6 0.00 0.07 0.06 0.01 0.01 0.00 0.00 -0.03 -0.03 27 6 -0.12 0.01 -0.03 -0.06 0.01 -0.03 0.00 0.03 -0.05 28 6 -0.03 0.05 0.02 -0.03 0.03 0.04 -0.02 -0.02 0.07 29 6 0.02 0.09 0.09 0.00 0.08 0.05 -0.01 0.05 0.00 30 6 0.14 -0.03 0.01 0.07 -0.03 0.02 0.00 -0.03 0.03 31 6 -0.06 -0.05 -0.05 -0.03 -0.02 -0.04 0.00 0.01 -0.03 32 6 -0.10 -0.13 -0.14 -0.06 -0.09 -0.07 -0.02 -0.04 0.00 33 8 0.00 0.04 0.03 0.01 0.03 0.02 0.01 0.01 0.01 34 1 -0.05 0.06 0.40 -0.11 -0.02 -0.39 -0.02 -0.05 0.42 35 1 -0.03 0.03 0.39 0.00 0.08 -0.55 0.09 -0.02 0.19 36 1 -0.04 0.04 0.39 -0.06 0.05 -0.53 -0.05 0.05 0.23 37 1 -0.04 0.02 0.14 0.02 0.04 -0.05 0.01 -0.03 -0.24 38 1 0.01 -0.02 0.11 -0.02 0.04 -0.06 -0.11 -0.02 -0.24 39 1 -0.03 0.03 0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.12 40 1 0.01 -0.01 0.05 0.00 -0.01 -0.01 0.01 -0.03 -0.19 41 1 -0.03 0.02 0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.17 42 1 0.00 -0.04 0.06 0.00 -0.04 -0.01 0.00 -0.05 -0.19 43 1 0.06 0.04 0.04 0.01 0.01 -0.03 -0.08 -0.02 -0.20 44 1 -0.02 0.01 0.03 -0.02 0.01 -0.01 -0.06 -0.01 -0.18 45 1 0.03 0.01 0.04 0.01 0.00 -0.03 -0.07 0.00 -0.20 46 1 -0.02 0.00 0.04 -0.02 0.01 0.00 -0.06 0.01 -0.13 47 1 -0.06 0.10 0.01 -0.06 0.00 0.01 -0.01 -0.06 0.02 48 1 -0.08 0.09 0.08 -0.06 0.11 -0.01 -0.01 0.12 -0.10 49 1 0.13 -0.05 0.00 0.06 -0.04 -0.01 0.00 -0.02 -0.03 50 1 -0.21 0.12 0.05 -0.11 0.10 0.00 -0.01 0.05 -0.03 51 1 -0.06 -0.13 -0.13 -0.04 -0.09 -0.07 -0.02 -0.05 0.02 52 1 0.00 0.05 0.06 0.00 0.02 0.01 0.01 0.03 -0.07 49 50 51 A A A Frequencies -- 738.6649 740.7048 750.2171 Red. masses -- 3.9132 4.1882 6.7637 Frc consts -- 1.2580 1.3538 2.2429 IR Inten -- 0.4313 0.7678 5.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.02 -0.01 0.08 0.15 0.01 2 6 -0.02 0.00 -0.13 0.03 0.02 -0.05 0.23 0.11 0.00 3 6 0.00 0.01 -0.02 0.02 -0.03 -0.01 0.11 -0.16 -0.01 4 6 0.01 0.00 0.00 0.00 -0.01 0.07 -0.02 -0.04 -0.02 5 6 0.02 0.00 0.01 -0.03 -0.01 0.00 -0.19 0.00 0.01 6 6 0.00 -0.02 0.13 0.00 0.03 0.01 -0.05 0.25 0.02 7 6 -0.02 0.03 0.27 0.01 0.03 0.12 0.12 0.08 -0.03 8 7 0.01 -0.01 0.00 0.02 0.02 -0.04 -0.02 -0.04 0.02 9 6 -0.10 -0.01 -0.26 -0.01 0.02 -0.01 -0.02 0.14 -0.04 10 7 0.00 -0.01 -0.12 0.01 -0.02 -0.05 0.05 -0.05 0.02 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.01 0.01 12 6 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.03 -0.08 0.00 13 7 0.01 -0.01 -0.08 0.00 0.00 -0.03 -0.01 0.06 0.00 14 7 0.02 0.00 0.08 0.01 0.00 0.00 0.05 0.03 -0.01 15 6 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.04 -0.07 0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.07 0.00 17 7 0.05 0.01 0.11 -0.01 0.00 0.01 -0.06 0.01 0.04 18 6 0.01 0.00 0.04 -0.02 0.02 0.01 -0.17 0.12 -0.03 19 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.03 0.00 20 6 -0.01 0.00 0.04 0.00 0.00 0.02 0.03 -0.01 -0.01 21 6 -0.01 0.01 0.02 0.00 -0.02 0.02 0.04 -0.21 0.03 22 6 0.00 0.00 -0.03 -0.02 -0.01 0.01 -0.19 -0.09 0.07 23 6 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 25 6 -0.02 0.00 -0.04 0.02 -0.01 -0.01 0.18 -0.07 -0.08 26 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.03 0.00 27 6 0.01 0.04 -0.05 -0.07 -0.17 0.21 0.02 0.04 -0.05 28 6 -0.02 -0.04 0.06 0.07 0.19 -0.24 -0.02 -0.04 0.06 29 6 0.01 0.01 -0.02 -0.03 -0.04 0.08 0.00 0.02 -0.01 30 6 0.00 -0.02 0.03 0.04 0.09 -0.12 -0.01 -0.02 0.02 31 6 0.00 0.02 -0.03 -0.04 -0.09 0.11 0.01 0.02 -0.03 32 6 -0.01 -0.02 0.02 0.02 0.06 -0.10 0.00 -0.01 0.01 33 8 0.00 0.01 -0.01 0.00 -0.02 0.04 0.01 0.01 -0.01 34 1 0.01 0.00 -0.01 0.00 0.00 0.05 -0.04 -0.07 -0.07 35 1 0.02 0.00 0.26 0.00 -0.02 -0.05 0.03 -0.16 0.00 36 1 0.01 0.00 -0.27 -0.02 -0.03 -0.16 -0.14 -0.08 -0.01 37 1 0.01 -0.05 -0.22 0.00 -0.03 -0.11 -0.04 0.02 0.02 38 1 0.10 0.04 0.20 0.00 0.00 0.00 0.06 -0.02 0.03 39 1 0.03 -0.03 -0.16 -0.02 0.00 -0.09 -0.22 0.10 -0.01 40 1 0.02 -0.02 -0.26 0.01 -0.04 -0.12 -0.02 -0.15 0.06 41 1 0.02 -0.04 -0.24 -0.01 -0.01 -0.12 -0.12 0.08 0.03 42 1 0.01 -0.02 -0.26 0.00 -0.05 -0.11 -0.04 -0.25 0.08 43 1 0.10 0.01 0.24 -0.01 -0.02 0.02 -0.14 -0.18 0.17 44 1 0.09 0.01 0.25 0.02 -0.01 0.00 0.15 -0.05 0.04 45 1 0.10 0.00 0.25 -0.01 -0.01 0.02 -0.07 -0.10 0.13 46 1 0.06 0.00 0.16 0.03 -0.02 -0.01 0.21 -0.13 -0.03 47 1 -0.02 -0.02 0.04 0.05 0.10 -0.15 -0.03 -0.02 -0.02 48 1 0.04 0.09 -0.12 -0.18 -0.36 0.51 0.02 0.07 -0.08 49 1 0.01 0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 50 1 0.00 0.02 -0.03 -0.04 -0.05 0.08 0.00 -0.03 0.03 51 1 -0.02 -0.04 0.05 0.07 0.18 -0.26 -0.03 -0.07 0.08 52 1 0.01 0.03 -0.04 -0.05 -0.12 0.16 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 757.5494 758.1301 769.8208 Red. masses -- 1.5230 1.6297 1.2721 Frc consts -- 0.5150 0.5519 0.4442 IR Inten -- 83.8373 4.9255 58.1565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 -0.01 -0.06 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 -0.02 0.00 -0.04 0.02 0.00 0.05 0.00 0.00 0.00 10 7 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 -0.01 -0.09 0.01 -0.02 -0.12 0.00 0.00 0.00 13 7 0.00 0.00 0.03 0.00 0.01 0.04 0.00 0.00 0.00 14 7 0.01 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 15 6 -0.04 0.00 -0.11 0.04 0.00 0.09 0.00 0.00 0.00 16 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 19 6 0.00 0.01 0.05 0.00 0.01 0.07 0.00 0.00 0.00 20 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.06 0.00 0.01 0.07 0.00 0.00 0.00 22 6 0.02 0.00 0.07 -0.02 0.00 -0.05 0.00 0.00 0.00 23 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 24 6 0.03 0.00 0.06 -0.02 0.00 -0.05 0.00 0.00 0.00 25 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 28 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.05 -0.07 29 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.05 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 34 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 -0.01 0.00 -0.02 -0.01 0.00 -0.06 0.01 0.00 0.02 36 1 0.00 -0.01 -0.03 0.00 0.00 0.07 0.00 0.00 0.02 37 1 -0.01 0.00 0.05 -0.01 0.01 0.08 0.00 0.00 0.01 38 1 0.03 -0.01 0.06 -0.03 0.00 -0.06 0.00 0.00 0.00 39 1 0.01 -0.04 -0.27 0.02 -0.05 -0.35 0.00 0.00 -0.01 40 1 0.02 -0.05 -0.34 0.02 -0.06 -0.43 0.00 0.00 -0.01 41 1 0.02 -0.05 -0.36 0.03 -0.06 -0.45 0.00 0.00 -0.01 42 1 0.01 -0.03 -0.20 0.01 -0.03 -0.24 0.00 -0.01 0.00 43 1 -0.09 -0.01 -0.23 0.07 0.01 0.17 0.00 0.00 0.00 44 1 -0.16 -0.01 -0.42 0.13 0.01 0.33 0.00 0.00 0.00 45 1 -0.16 -0.01 -0.40 0.12 0.01 0.31 0.00 0.00 0.00 46 1 -0.12 -0.01 -0.32 0.10 0.01 0.26 0.00 0.00 0.00 47 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.05 48 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 0.17 -0.23 49 1 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.27 -0.35 50 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.17 0.42 -0.55 51 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.10 0.24 -0.31 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.04 -0.05 55 56 57 A A A Frequencies -- 774.3901 774.4979 798.0751 Red. masses -- 3.4315 3.4206 4.8470 Frc consts -- 1.2124 1.2089 1.8189 IR Inten -- 4.4610 15.8183 3.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.04 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.03 6 6 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.07 -0.03 7 6 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.07 0.04 0.03 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.03 9 6 0.02 0.00 0.06 0.00 0.00 0.01 0.01 -0.07 0.02 10 7 0.00 0.01 0.04 0.00 -0.01 -0.11 0.06 0.02 -0.01 11 6 0.01 -0.01 -0.10 -0.02 0.04 0.31 -0.03 0.03 0.00 12 6 0.00 0.01 0.06 0.01 -0.03 -0.21 0.01 -0.04 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.05 -0.01 14 7 0.01 0.00 0.02 0.00 0.00 0.01 -0.02 -0.05 0.00 15 6 -0.08 0.00 -0.20 -0.02 0.00 -0.07 0.03 0.02 -0.01 16 6 0.11 0.01 0.30 0.03 0.00 0.09 -0.03 0.01 0.01 17 7 -0.04 0.00 -0.11 -0.01 0.00 -0.03 0.01 -0.05 -0.01 18 6 0.00 0.00 0.03 0.01 -0.02 -0.08 -0.11 0.07 -0.02 19 6 0.00 0.00 -0.03 0.00 0.01 0.08 -0.03 0.01 0.00 20 6 0.00 0.01 0.05 0.01 -0.02 -0.15 -0.01 -0.02 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.13 0.02 22 6 0.01 0.00 0.01 0.01 0.00 0.00 0.09 0.05 -0.04 23 6 -0.05 0.00 -0.14 -0.02 0.00 -0.04 0.01 0.01 -0.01 24 6 0.03 0.00 0.08 0.01 0.00 0.03 -0.02 0.02 0.00 25 6 -0.04 0.00 -0.08 -0.02 0.00 -0.02 -0.10 0.04 0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.13 0.05 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.11 0.08 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.06 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.16 -0.08 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.04 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.15 0.12 33 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.06 -0.09 34 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.03 35 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.04 0.05 -0.11 36 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 0.02 -0.20 37 1 0.00 0.00 -0.01 -0.01 0.00 0.05 0.08 0.09 -0.03 38 1 0.01 -0.02 0.04 0.01 -0.01 0.02 -0.03 -0.08 -0.01 39 1 0.00 0.01 0.08 0.02 -0.04 -0.27 -0.18 0.04 -0.01 40 1 0.01 -0.01 -0.08 -0.01 0.04 0.24 -0.03 -0.09 0.02 41 1 0.01 -0.02 -0.12 -0.02 0.05 0.38 -0.09 0.02 0.00 42 1 0.01 -0.02 -0.21 -0.04 0.09 0.65 -0.05 -0.17 0.02 43 1 0.24 0.02 0.61 0.08 0.01 0.19 0.09 0.12 -0.04 44 1 0.14 0.01 0.36 0.04 0.01 0.11 -0.05 0.05 0.03 45 1 0.09 0.01 0.22 0.03 0.00 0.07 0.05 0.07 -0.01 46 1 -0.11 0.00 -0.25 -0.04 0.00 -0.08 -0.10 0.10 0.05 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.26 -0.18 -0.04 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.09 0.14 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.06 -0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.15 0.17 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.03 58 59 60 A A A Frequencies -- 814.0327 837.8607 860.8062 Red. masses -- 4.8084 1.1120 1.6533 Frc consts -- 1.8773 0.4600 0.7218 IR Inten -- 1.4362 61.6297 6.2395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 2 6 -0.05 -0.04 -0.01 0.00 0.00 0.01 -0.03 -0.02 0.00 3 6 0.02 0.01 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 4 6 0.07 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.02 0.02 0.05 0.00 0.00 -0.01 0.03 0.00 0.01 6 6 -0.01 0.06 -0.03 0.00 0.00 0.01 0.00 -0.03 -0.01 7 6 -0.08 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 7 0.08 -0.10 -0.04 -0.01 -0.03 0.02 0.00 0.01 0.00 9 6 -0.01 0.09 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 10 7 -0.09 -0.03 -0.01 0.00 0.00 0.00 0.02 0.03 0.01 11 6 0.04 -0.05 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 12 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.05 13 7 -0.07 -0.05 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 14 7 0.00 0.11 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 15 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.05 16 6 0.07 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.06 17 7 -0.02 0.10 0.00 0.00 0.00 0.00 0.02 0.03 0.01 18 6 0.14 -0.09 0.02 0.00 0.00 0.00 -0.04 0.03 0.05 19 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 20 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 21 6 -0.02 0.16 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.07 22 6 -0.15 -0.09 0.06 0.00 0.00 0.00 -0.05 -0.02 -0.07 23 6 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 24 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.05 25 6 0.17 -0.07 -0.06 0.00 0.00 0.00 0.06 -0.01 0.04 26 6 -0.05 0.09 0.06 0.00 0.01 -0.02 0.00 0.00 0.00 27 6 -0.03 0.08 0.05 -0.01 -0.02 0.03 0.00 0.00 0.00 28 6 -0.01 -0.04 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 29 6 0.09 -0.07 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 30 6 0.11 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 31 6 -0.05 -0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 32 6 -0.01 0.08 0.06 0.00 0.02 -0.01 0.00 -0.01 0.00 33 8 -0.10 -0.04 -0.07 -0.02 -0.03 0.04 0.01 0.00 0.00 34 1 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 35 1 0.01 0.02 -0.13 0.02 0.00 0.05 -0.01 0.02 0.01 36 1 -0.01 0.06 -0.25 0.00 0.00 0.04 0.02 0.00 -0.04 37 1 -0.12 -0.11 0.00 0.00 0.00 0.01 0.08 0.05 -0.02 38 1 0.01 0.21 -0.04 0.00 0.01 0.00 -0.01 0.10 -0.03 39 1 0.24 -0.04 0.03 0.00 0.00 0.00 -0.06 -0.04 -0.33 40 1 0.04 0.12 0.00 0.00 0.00 0.00 0.01 -0.07 -0.33 41 1 0.12 -0.02 0.02 0.00 0.00 0.00 -0.04 0.01 0.11 42 1 0.07 0.22 -0.03 0.00 0.00 0.00 -0.05 0.01 0.44 43 1 -0.14 -0.20 0.07 0.00 -0.01 0.00 0.14 -0.03 0.44 44 1 0.09 -0.10 -0.03 0.00 0.00 0.00 0.06 -0.02 0.10 45 1 -0.08 -0.11 0.03 0.00 0.00 0.00 -0.14 -0.03 -0.32 46 1 0.18 -0.20 -0.07 0.00 -0.01 0.00 -0.09 -0.07 -0.34 47 1 -0.25 0.12 0.00 0.00 0.03 -0.04 0.01 0.00 0.01 48 1 0.13 -0.08 -0.02 0.02 0.05 -0.07 0.00 -0.01 0.01 49 1 0.18 0.06 0.10 0.02 0.01 -0.01 -0.01 0.00 0.00 50 1 -0.05 0.00 -0.03 -0.03 -0.07 0.09 0.01 0.00 0.00 51 1 0.12 0.08 0.09 -0.02 -0.06 0.09 -0.01 0.00 -0.01 52 1 -0.08 -0.02 0.08 0.22 0.57 -0.76 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 861.0762 862.7127 869.9876 Red. masses -- 1.4578 3.2598 1.6210 Frc consts -- 0.6368 1.4295 0.7229 IR Inten -- 0.1806 20.2747 20.4254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.08 0.00 0.00 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.09 -0.05 -0.01 -0.02 -0.01 0.01 3 6 0.00 0.00 0.01 -0.07 0.06 0.02 -0.02 0.01 -0.02 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.07 5 6 0.00 0.00 -0.01 0.09 -0.01 0.06 0.01 0.00 -0.14 6 6 0.00 -0.01 0.00 0.01 -0.10 -0.03 0.01 -0.02 0.06 7 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 8 7 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 -0.03 10 7 0.01 0.00 -0.02 0.06 0.09 -0.02 0.01 0.02 0.00 11 6 0.00 0.01 0.06 -0.01 0.08 0.02 0.00 0.01 0.00 12 6 0.01 -0.01 -0.05 0.05 -0.04 -0.02 0.01 -0.01 0.00 13 7 0.01 0.00 0.01 0.12 0.01 0.01 0.02 0.00 0.00 14 7 -0.01 0.01 -0.01 -0.05 0.10 0.02 0.00 0.02 0.01 15 6 0.01 0.00 0.04 -0.07 0.02 -0.02 -0.02 0.00 0.00 16 6 -0.02 0.00 -0.05 0.08 0.03 0.02 0.01 0.01 0.00 17 7 0.01 0.01 0.01 0.03 0.09 -0.03 0.01 0.03 0.00 18 6 0.00 0.00 -0.07 -0.10 0.07 -0.05 -0.02 0.01 0.00 19 6 0.00 -0.01 -0.06 -0.02 -0.01 -0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.02 -0.03 -0.04 0.01 0.00 -0.01 0.00 21 6 0.00 0.00 0.09 0.00 -0.09 0.05 0.00 -0.02 0.00 22 6 -0.03 0.00 -0.07 -0.05 -0.05 0.09 -0.02 -0.01 0.02 23 6 -0.01 0.00 -0.02 -0.01 -0.04 0.02 0.00 0.00 0.00 24 6 0.02 0.00 0.05 -0.01 -0.02 -0.04 0.01 -0.01 -0.01 25 6 0.03 0.00 0.05 0.09 -0.04 -0.08 0.01 -0.01 -0.01 26 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.00 -0.02 27 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.04 29 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.05 -0.05 30 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.05 0.00 -0.03 31 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.03 0.01 32 6 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.00 0.06 33 8 0.00 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 -0.02 34 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 0.00 0.03 35 1 -0.01 0.01 -0.04 -0.04 0.07 -0.06 -0.01 0.00 0.08 36 1 0.00 0.00 0.04 0.07 0.00 -0.29 0.02 0.03 0.73 37 1 0.01 0.01 0.01 0.24 0.15 -0.02 0.04 0.02 0.00 38 1 0.00 0.02 -0.01 -0.03 0.26 -0.03 0.02 0.03 0.03 39 1 -0.03 0.05 0.36 -0.23 0.03 0.16 -0.04 0.00 0.00 40 1 -0.02 0.05 0.37 -0.03 -0.05 0.18 0.00 -0.01 0.00 41 1 0.00 -0.02 -0.13 -0.09 -0.02 -0.07 -0.02 0.00 0.00 42 1 0.02 -0.08 -0.48 -0.05 -0.17 -0.21 -0.01 -0.02 0.00 43 1 0.16 0.00 0.41 -0.19 -0.13 -0.30 -0.04 -0.04 -0.03 44 1 0.04 0.00 0.10 0.01 -0.08 -0.10 0.01 0.00 -0.02 45 1 -0.12 -0.01 -0.31 0.05 -0.05 0.27 0.01 -0.02 0.03 46 1 -0.11 -0.02 -0.31 0.21 -0.15 0.20 0.03 -0.02 0.02 47 1 0.00 0.00 0.00 0.03 0.01 0.02 -0.01 -0.07 0.07 48 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.12 -0.25 0.35 49 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.00 -0.13 0.19 50 1 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.10 -0.15 51 1 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.10 0.20 -0.20 52 1 0.00 0.00 0.00 0.03 0.02 0.01 -0.01 0.03 -0.07 64 65 66 A A A Frequencies -- 873.7404 879.0827 908.0295 Red. masses -- 1.4575 1.6069 4.8957 Frc consts -- 0.6556 0.7316 2.3783 IR Inten -- 1.8521 20.3569 2.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.05 -0.02 0.01 2 6 -0.02 -0.01 -0.02 0.00 0.00 0.07 -0.07 -0.03 0.01 3 6 -0.01 0.00 0.06 -0.01 0.02 -0.17 -0.06 -0.04 -0.01 4 6 0.00 0.00 0.02 0.00 -0.01 0.08 -0.03 0.02 -0.05 5 6 0.00 0.00 -0.09 0.00 -0.01 -0.01 -0.01 0.05 0.07 6 6 0.01 -0.01 0.04 0.00 -0.02 0.01 -0.01 0.07 -0.03 7 6 0.00 0.00 0.02 0.01 0.00 -0.04 -0.03 -0.03 0.00 8 7 0.02 0.00 -0.02 0.00 0.02 -0.02 0.04 0.00 0.02 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.04 0.01 10 7 0.01 0.01 0.00 0.01 0.01 0.01 -0.05 -0.07 0.01 11 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 12 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.05 0.04 -0.01 13 7 0.02 0.00 0.00 -0.01 0.01 0.01 0.17 -0.01 0.01 14 7 0.00 0.01 0.00 -0.01 0.01 0.00 0.07 -0.08 -0.03 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.04 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.01 17 7 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 18 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.08 0.13 -0.02 19 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.15 0.00 0.01 20 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.09 -0.15 0.01 21 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.08 0.08 -0.01 22 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.04 0.01 0.01 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.08 -0.01 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 -0.05 -0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.03 26 6 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.12 -0.11 -0.02 27 6 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.07 0.01 0.01 28 6 0.01 0.04 -0.05 0.00 0.02 -0.02 -0.04 0.04 0.03 29 6 -0.02 -0.05 0.08 0.00 -0.02 0.04 0.00 0.11 0.07 30 6 0.01 -0.04 0.03 0.02 -0.02 0.01 0.15 -0.08 -0.01 31 6 -0.01 0.02 -0.04 -0.01 0.00 -0.02 -0.14 -0.06 -0.08 32 6 0.01 0.05 -0.04 0.00 0.04 -0.01 -0.04 0.10 0.07 33 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 -0.03 -0.04 34 1 0.01 0.00 0.01 0.00 0.00 0.04 0.05 -0.03 -0.04 35 1 -0.04 0.02 -0.32 0.06 -0.04 0.89 -0.01 -0.04 0.06 36 1 0.01 0.02 0.52 0.01 -0.02 -0.03 0.02 -0.01 -0.38 37 1 0.04 0.01 -0.03 -0.02 0.01 0.07 0.26 0.09 -0.02 38 1 0.01 0.01 0.02 -0.01 0.03 0.00 0.05 -0.18 0.00 39 1 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.25 0.03 -0.02 40 1 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.15 0.04 0.01 41 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.14 -0.12 0.01 42 1 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.03 0.14 -0.03 43 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.03 44 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 0.00 45 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.03 -0.06 -0.02 46 1 0.01 0.00 0.01 0.01 -0.02 0.00 -0.10 0.12 0.03 47 1 0.02 0.02 -0.03 -0.01 -0.04 0.02 0.23 -0.07 -0.06 48 1 0.12 0.32 -0.42 0.04 0.14 -0.18 -0.18 0.10 0.06 49 1 0.09 0.15 -0.18 0.05 0.05 -0.07 0.18 -0.02 0.03 50 1 -0.08 -0.14 0.17 -0.04 -0.07 0.08 -0.17 0.02 -0.09 51 1 -0.07 -0.19 0.28 -0.01 -0.06 0.13 0.06 0.09 0.10 52 1 -0.06 -0.13 0.16 -0.06 -0.12 0.12 -0.06 -0.03 -0.06 67 68 69 A A A Frequencies -- 909.9905 912.2334 934.8635 Red. masses -- 6.0674 5.6191 1.3504 Frc consts -- 2.9602 2.7551 0.6953 IR Inten -- 6.0527 1.4388 1.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 -0.05 -0.03 -0.02 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 -0.07 -0.02 0.04 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 5 6 0.03 -0.01 0.02 0.00 0.03 0.05 0.00 0.00 0.00 6 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 8 7 0.00 -0.01 -0.01 0.02 0.03 0.03 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 7 0.04 0.08 -0.01 0.09 0.22 -0.02 0.00 0.00 0.00 11 6 0.03 0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 12 6 -0.01 -0.03 0.00 0.00 -0.08 0.01 0.00 0.00 0.00 13 7 -0.06 -0.02 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 14 7 0.07 -0.19 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 15 6 -0.05 -0.08 0.03 0.02 0.01 -0.01 0.00 0.00 0.01 16 6 -0.04 0.08 0.01 -0.01 -0.02 0.00 0.02 0.00 0.04 17 7 0.12 0.23 -0.05 -0.04 -0.06 0.01 0.00 0.00 -0.01 18 6 0.03 -0.06 0.01 0.04 -0.13 0.02 0.00 0.00 0.01 19 6 -0.09 0.00 0.00 -0.22 -0.01 -0.01 0.00 0.00 0.00 20 6 0.04 0.08 -0.01 0.09 0.18 -0.02 0.00 0.00 -0.01 21 6 0.04 -0.06 0.01 0.10 -0.15 0.02 0.00 0.00 0.01 22 6 -0.22 0.01 0.08 0.04 0.00 -0.02 -0.03 0.00 -0.08 23 6 0.12 0.25 -0.05 -0.02 -0.03 0.01 0.04 0.00 0.09 24 6 0.15 -0.24 -0.05 -0.02 0.04 0.01 0.01 0.00 0.03 25 6 -0.19 -0.04 0.08 0.02 0.01 -0.01 -0.04 0.00 -0.10 26 6 -0.02 0.04 0.01 0.12 -0.12 -0.03 0.00 0.00 0.00 27 6 -0.02 0.00 0.00 0.07 0.00 0.01 0.00 0.00 0.00 28 6 0.01 -0.01 -0.01 -0.04 0.04 0.03 0.00 0.00 0.00 29 6 0.00 -0.03 -0.02 0.00 0.11 0.07 0.00 0.00 0.00 30 6 -0.04 0.02 0.00 0.15 -0.08 -0.01 0.00 0.00 0.00 31 6 0.03 0.02 0.02 -0.14 -0.06 -0.08 0.00 0.00 0.00 32 6 0.01 -0.03 -0.02 -0.04 0.11 0.07 0.00 0.00 0.00 33 8 0.02 0.01 0.01 -0.06 -0.03 -0.04 0.00 0.00 0.00 34 1 0.03 0.03 0.10 0.03 0.03 -0.02 0.00 0.00 0.00 35 1 -0.03 0.02 -0.01 -0.11 -0.01 -0.20 0.00 0.00 -0.01 36 1 0.05 -0.04 -0.10 0.02 -0.01 -0.25 0.00 0.00 0.00 37 1 -0.08 -0.04 0.01 -0.12 -0.08 0.00 0.00 0.00 0.00 38 1 0.06 -0.29 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 39 1 0.09 -0.02 0.01 0.16 -0.05 0.02 0.00 0.00 -0.04 40 1 -0.09 -0.04 0.00 -0.21 -0.11 0.00 0.00 0.00 0.01 41 1 0.07 0.06 -0.01 0.14 0.15 -0.02 0.00 0.01 0.04 42 1 -0.04 -0.11 0.01 -0.10 -0.27 0.04 0.00 0.00 -0.03 43 1 -0.18 -0.27 0.10 0.04 0.06 -0.02 0.18 0.01 0.46 44 1 0.03 0.29 -0.04 -0.01 -0.04 0.01 -0.22 -0.02 -0.57 45 1 0.06 -0.29 -0.03 0.00 0.06 0.00 -0.07 0.00 -0.17 46 1 -0.21 0.20 0.08 0.01 0.00 -0.01 0.20 0.01 0.52 47 1 -0.07 0.03 0.02 0.27 -0.09 -0.06 0.00 0.00 0.00 48 1 0.05 -0.03 -0.01 -0.19 0.10 0.06 0.00 0.00 0.00 49 1 -0.05 0.01 0.00 0.17 -0.03 0.02 0.00 0.00 0.00 50 1 0.04 0.00 0.02 -0.16 0.01 -0.09 0.00 0.00 0.00 51 1 -0.02 -0.03 -0.03 0.06 0.09 0.11 0.00 0.00 0.00 52 1 0.02 0.02 0.01 -0.06 -0.02 -0.07 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 935.1343 938.3432 947.1507 Red. masses -- 1.3488 6.8409 1.3280 Frc consts -- 0.6949 3.5489 0.7019 IR Inten -- 1.6798 29.8213 0.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.05 -0.03 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.14 -0.09 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.08 0.01 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.07 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.04 0.11 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.02 0.18 0.02 0.00 0.00 0.01 7 6 0.00 0.00 0.00 -0.11 -0.08 -0.01 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.15 -0.17 -0.08 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 0.15 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.01 -0.02 0.20 -0.03 0.00 0.00 0.00 11 6 0.00 -0.01 -0.04 0.01 0.10 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.07 -0.05 0.01 0.00 0.00 0.00 13 7 0.00 0.00 0.01 0.12 -0.14 0.03 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.20 -0.02 -0.08 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.09 -0.03 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.07 0.03 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.18 -0.11 0.07 0.01 0.00 0.00 18 6 -0.01 0.01 0.10 -0.03 0.02 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 -0.10 -0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.08 0.01 -0.04 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.04 0.01 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.03 0.13 0.10 -0.01 -0.01 0.02 27 6 0.00 0.00 0.00 -0.05 0.03 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 -0.04 -0.03 -0.01 -0.02 0.02 29 6 0.00 0.00 0.00 0.01 -0.07 -0.05 0.02 0.04 -0.05 30 6 0.00 0.00 0.00 -0.08 0.06 0.02 -0.01 -0.03 0.04 31 6 0.00 0.00 0.00 0.05 0.03 0.04 -0.02 -0.05 0.06 32 6 0.00 0.00 0.00 0.00 -0.10 -0.07 0.03 0.07 -0.09 33 8 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.07 -0.07 0.14 0.01 0.01 0.08 35 1 0.00 0.00 0.00 -0.02 -0.01 0.19 0.00 0.00 0.01 36 1 0.00 0.00 0.00 -0.04 0.13 0.06 -0.01 0.00 0.01 37 1 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.19 -0.21 0.00 0.00 0.01 0.00 39 1 0.03 -0.08 -0.55 -0.13 -0.04 -0.02 0.00 0.00 0.00 40 1 -0.01 0.03 0.19 -0.02 -0.06 0.01 0.00 0.00 0.00 41 1 -0.03 0.08 0.61 -0.02 0.02 0.01 0.00 0.00 0.00 42 1 0.03 -0.07 -0.48 -0.07 -0.09 -0.01 0.00 0.00 0.00 43 1 -0.01 0.00 -0.03 0.05 0.13 0.02 0.00 0.00 0.00 44 1 0.02 0.00 0.04 -0.04 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.01 0.04 0.06 -0.03 0.00 0.00 0.00 46 1 -0.01 0.00 -0.03 -0.04 0.15 0.04 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.28 0.19 -0.01 0.04 0.11 -0.14 48 1 0.00 0.00 0.00 0.16 -0.08 -0.01 -0.08 -0.20 0.25 49 1 0.00 0.00 0.00 -0.08 0.06 0.02 0.06 0.14 -0.19 50 1 0.00 0.00 0.00 0.04 0.05 0.04 0.12 0.29 -0.39 51 1 0.00 0.00 0.00 -0.04 -0.10 -0.08 -0.18 -0.42 0.55 52 1 0.00 0.00 0.00 0.05 0.07 0.08 0.01 0.02 -0.02 73 74 75 A A A Frequencies -- 957.2785 977.8115 977.8616 Red. masses -- 1.4118 1.2440 1.2434 Frc consts -- 0.7622 0.7008 0.7005 IR Inten -- 7.9774 0.0607 0.0534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.10 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 22 6 0.01 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 0.00 0.07 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.04 0.00 -0.09 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.03 0.00 0.07 0.00 0.00 0.00 26 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.07 0.05 0.96 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 -0.49 40 1 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.09 0.64 41 1 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.07 -0.48 42 1 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.25 43 1 0.00 0.00 -0.01 0.09 0.00 0.23 0.01 0.00 0.02 44 1 0.00 0.00 0.00 -0.18 -0.01 -0.45 -0.01 0.00 -0.03 45 1 0.00 0.01 0.00 0.24 0.02 0.61 0.02 0.00 0.04 46 1 0.00 -0.01 0.00 -0.18 -0.01 -0.47 -0.01 0.00 -0.03 47 1 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 988.0588 1000.1927 1007.6412 Red. masses -- 1.2720 3.7662 2.7597 Frc consts -- 0.7317 2.2198 1.6509 IR Inten -- 0.3528 3.5964 6.5771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.08 -0.01 0.15 -0.12 0.00 2 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.00 3 6 0.00 0.00 0.00 -0.07 0.03 0.01 -0.07 0.16 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.02 0.01 0.02 5 6 0.00 0.00 0.00 0.13 0.01 0.00 -0.11 -0.06 0.00 6 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 8 7 0.00 0.00 0.00 -0.02 -0.01 0.04 0.04 0.01 -0.06 9 6 0.00 0.00 0.00 -0.04 0.06 0.02 -0.01 0.00 0.01 10 7 0.00 0.00 0.00 0.10 -0.13 0.02 0.06 -0.08 0.01 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.03 0.02 0.00 13 7 0.00 0.00 0.00 -0.08 0.18 -0.03 -0.05 0.10 -0.02 14 7 0.00 0.00 0.00 0.18 0.04 -0.07 0.03 0.01 -0.01 15 6 0.00 0.00 0.00 0.05 -0.02 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.16 0.00 0.06 -0.02 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 19 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 0.00 20 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.00 21 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.02 -0.02 0.00 22 6 0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 -0.01 0.00 24 6 0.00 0.00 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.01 0.04 0.07 -0.10 -0.03 -0.08 0.14 27 6 0.00 0.01 -0.01 0.00 -0.03 0.03 0.02 0.03 -0.03 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 -0.02 -0.04 0.05 0.00 0.01 0.00 0.00 0.00 0.01 30 6 0.03 0.07 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 31 6 -0.02 -0.04 0.05 -0.01 -0.01 0.00 -0.01 0.00 -0.01 32 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.03 0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.15 -0.22 0.09 0.14 -0.15 -0.05 35 1 0.00 0.00 0.00 -0.16 0.03 -0.03 -0.15 0.16 0.03 36 1 0.00 0.00 0.00 0.17 -0.06 -0.03 -0.13 -0.04 0.03 37 1 0.00 0.00 0.00 -0.07 0.21 -0.02 -0.05 0.11 -0.01 38 1 0.00 0.00 0.00 0.21 0.07 -0.05 0.04 0.04 -0.01 39 1 0.00 0.00 0.00 0.12 0.08 0.00 0.10 0.06 0.00 40 1 0.00 0.00 0.00 -0.06 0.07 -0.01 -0.05 0.05 -0.01 41 1 0.00 0.00 0.00 0.02 -0.06 0.01 0.02 -0.05 0.01 42 1 0.00 0.00 0.00 0.12 0.03 0.00 0.10 0.03 0.00 43 1 0.00 0.00 0.00 -0.04 0.11 0.02 -0.01 0.01 0.00 44 1 0.00 0.00 0.00 -0.06 -0.01 0.02 -0.01 0.00 0.01 45 1 0.00 0.00 0.00 0.09 -0.01 -0.03 0.02 0.00 -0.01 46 1 0.00 0.00 0.00 -0.01 0.15 0.00 0.00 0.02 0.00 47 1 0.01 0.02 -0.03 -0.11 -0.38 0.50 0.20 0.49 -0.61 48 1 0.11 0.26 -0.34 -0.01 0.00 0.01 0.02 0.01 -0.01 49 1 -0.18 -0.44 0.58 0.00 -0.01 0.00 0.00 0.01 0.01 50 1 0.10 0.25 -0.33 0.01 0.03 -0.06 -0.03 -0.03 0.04 51 1 -0.04 -0.10 0.14 -0.04 -0.09 0.13 0.05 0.09 -0.13 52 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.02 0.04 -0.04 79 80 81 A A A Frequencies -- 1014.1952 1022.0591 1035.8674 Red. masses -- 3.4476 3.2477 2.1422 Frc consts -- 2.0893 1.9989 1.3543 IR Inten -- 17.9676 14.1076 7.8968 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 -0.02 0.11 -0.05 -0.01 -0.01 -0.02 0.00 2 6 0.03 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 3 6 0.05 0.24 0.03 -0.10 -0.02 0.00 -0.03 0.01 0.00 4 6 0.04 -0.02 -0.04 -0.05 0.02 0.00 -0.01 0.00 0.00 5 6 -0.20 -0.17 0.01 -0.06 0.14 0.01 0.02 0.01 0.00 6 6 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 8 7 -0.06 0.01 0.06 0.08 -0.12 0.00 0.01 0.00 -0.01 9 6 0.00 0.01 0.00 0.03 -0.03 0.00 -0.01 0.01 0.01 10 7 -0.05 0.05 -0.01 0.05 -0.05 0.01 0.04 -0.04 0.01 11 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 12 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 13 7 0.02 -0.06 0.01 -0.02 0.06 -0.01 -0.02 0.06 -0.01 14 7 0.01 0.01 0.00 -0.11 -0.03 0.05 0.03 0.01 -0.01 15 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.03 -0.01 -0.01 0.01 0.00 0.00 17 7 -0.01 0.00 0.00 0.12 -0.02 -0.05 -0.03 0.00 0.01 18 6 0.00 -0.01 0.00 0.01 0.03 0.00 -0.02 -0.10 0.01 19 6 0.04 -0.01 0.00 -0.07 0.02 -0.01 0.14 -0.04 0.01 20 6 0.01 0.03 0.00 -0.01 -0.06 0.01 0.03 0.15 -0.02 21 6 -0.02 0.02 0.00 0.04 -0.02 0.00 -0.09 0.01 -0.01 22 6 -0.01 0.00 0.00 0.06 -0.03 -0.02 0.04 -0.04 -0.01 23 6 -0.01 -0.01 0.00 0.06 0.07 -0.03 0.06 0.07 -0.02 24 6 0.01 -0.01 0.00 -0.09 0.08 0.03 -0.06 0.05 0.02 25 6 0.01 0.00 0.00 -0.03 -0.04 0.01 -0.04 -0.04 0.02 26 6 0.03 0.06 -0.13 0.06 0.10 -0.04 0.00 0.00 0.01 27 6 -0.01 -0.03 0.02 0.01 -0.01 0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 29 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 30 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 32 6 0.01 0.03 -0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.19 -0.08 0.03 0.10 -0.07 0.00 -0.03 -0.08 0.01 35 1 0.06 0.26 -0.06 -0.23 -0.03 0.02 -0.07 0.01 0.01 36 1 -0.18 -0.21 -0.02 -0.13 0.25 -0.05 0.03 0.00 0.00 37 1 0.03 -0.05 0.01 -0.04 0.04 -0.01 0.00 0.09 -0.01 38 1 -0.01 -0.02 -0.02 -0.12 -0.03 0.04 0.05 0.05 -0.01 39 1 -0.07 -0.05 0.00 0.15 0.11 -0.01 -0.40 -0.33 0.02 40 1 0.04 -0.04 0.01 -0.07 0.07 -0.01 0.16 -0.18 0.03 41 1 -0.02 0.05 -0.01 0.04 -0.09 0.01 -0.11 0.24 -0.04 42 1 -0.08 -0.01 0.00 0.16 0.05 0.00 -0.46 -0.19 0.00 43 1 -0.01 0.01 0.00 0.09 -0.27 -0.03 0.06 -0.28 -0.02 44 1 -0.01 -0.01 0.01 0.15 0.03 -0.06 0.14 0.03 -0.06 45 1 0.01 0.00 -0.01 -0.17 0.03 0.06 -0.13 0.01 0.05 46 1 0.01 0.01 0.00 -0.01 -0.31 0.01 -0.02 -0.30 0.02 47 1 -0.13 -0.46 0.55 -0.21 -0.26 0.41 0.02 0.04 -0.04 48 1 -0.04 0.00 0.00 0.07 0.00 0.04 0.01 0.00 0.00 49 1 0.00 -0.03 -0.02 0.00 0.06 0.04 0.00 0.01 0.00 50 1 0.02 0.02 -0.03 -0.04 0.02 -0.03 0.00 0.00 0.00 51 1 -0.05 -0.06 0.11 0.02 -0.09 0.06 0.01 0.00 0.00 52 1 -0.02 -0.04 0.01 0.01 0.02 0.05 0.00 0.01 0.00 82 83 84 A A A Frequencies -- 1037.7574 1058.5230 1105.0117 Red. masses -- 2.3640 2.1548 2.0518 Frc consts -- 1.5000 1.4225 1.4761 IR Inten -- 15.6718 5.0075 1.9850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.06 0.04 0.01 2 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.08 -0.08 0.00 3 6 0.05 0.02 0.00 0.02 0.01 0.00 0.05 0.03 0.00 4 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.03 -0.07 -0.01 0.00 -0.03 0.00 0.00 -0.07 0.00 6 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.03 0.10 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.12 0.02 8 7 -0.04 0.05 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 9 6 -0.02 0.03 0.00 -0.01 0.00 0.00 0.07 0.09 -0.03 10 7 -0.03 0.04 -0.01 -0.01 0.01 0.00 0.04 -0.04 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 7 0.01 -0.04 0.01 0.00 -0.02 0.00 -0.01 0.08 -0.01 14 7 0.07 0.02 -0.03 0.01 0.01 -0.01 -0.06 -0.03 0.03 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 16 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 17 7 -0.08 0.01 0.03 -0.02 0.00 0.01 0.04 -0.01 -0.01 18 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 19 6 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 20 6 -0.02 -0.08 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 21 6 0.05 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 22 6 0.05 -0.07 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 23 6 0.09 0.11 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 24 6 -0.10 0.08 0.04 0.00 0.00 0.00 -0.01 0.01 0.00 25 6 -0.06 -0.07 0.03 0.00 0.00 0.00 0.02 0.00 -0.01 26 6 -0.02 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 28 6 0.00 0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 29 6 -0.01 -0.01 -0.01 0.06 0.09 0.09 0.00 0.00 0.00 30 6 0.02 -0.02 -0.01 -0.12 0.11 0.04 0.00 0.00 0.00 31 6 0.02 0.01 0.02 -0.10 -0.12 -0.12 0.00 0.00 0.00 32 6 -0.01 0.02 0.01 0.07 -0.05 -0.02 0.00 0.00 0.00 33 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.05 0.02 0.01 -0.01 0.01 0.00 -0.04 0.11 0.00 35 1 0.13 0.03 -0.02 0.07 0.02 -0.01 0.49 0.06 -0.03 36 1 0.07 -0.15 0.02 0.03 -0.06 0.01 0.18 -0.35 0.01 37 1 0.02 -0.03 0.01 0.00 -0.02 0.00 0.26 0.44 -0.03 38 1 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.17 -0.40 0.06 39 1 0.22 0.18 -0.01 0.02 0.02 0.00 -0.05 -0.07 0.01 40 1 -0.08 0.10 -0.02 0.00 0.00 0.00 -0.02 0.08 -0.01 41 1 0.06 -0.13 0.02 0.01 -0.01 0.00 -0.01 0.02 0.00 42 1 0.25 0.11 0.00 0.02 0.01 0.00 0.05 0.01 0.00 43 1 0.09 -0.47 -0.03 0.00 -0.02 0.00 0.02 -0.04 0.00 44 1 0.23 0.05 -0.09 0.01 0.00 0.00 -0.02 0.00 0.01 45 1 -0.21 0.02 0.08 0.00 0.00 0.00 -0.06 -0.03 0.02 46 1 -0.03 -0.50 0.03 0.00 -0.03 0.00 0.02 0.07 -0.01 47 1 0.07 0.04 -0.09 -0.03 0.01 -0.02 0.01 0.00 0.00 48 1 -0.07 0.00 -0.03 0.59 0.06 0.23 0.00 0.00 0.00 49 1 0.00 -0.04 -0.03 -0.07 0.22 0.15 0.00 0.00 0.00 50 1 0.02 0.01 0.02 0.04 -0.32 -0.23 0.00 0.00 0.00 51 1 -0.05 0.03 -0.01 0.47 -0.08 0.09 0.01 0.00 0.00 52 1 -0.01 -0.02 -0.02 0.02 0.03 0.03 0.00 -0.01 0.01 85 86 87 A A A Frequencies -- 1127.4271 1142.3824 1142.6186 Red. masses -- 1.5878 1.4695 1.4589 Frc consts -- 1.1891 1.1299 1.1223 IR Inten -- 8.1792 6.1491 0.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.01 0.01 0.00 0.00 0.01 0.02 0.00 2 6 -0.06 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 3 6 0.03 -0.06 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 5 6 -0.08 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 6 6 0.01 -0.07 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 7 6 -0.01 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 0.00 8 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 10 7 0.02 -0.03 0.01 -0.03 -0.02 0.00 0.03 0.01 0.00 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.02 -0.03 0.00 12 6 -0.02 0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 13 7 0.00 0.03 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 14 7 0.03 0.02 -0.01 0.03 -0.02 -0.01 0.03 -0.02 -0.01 15 6 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.01 16 6 0.03 0.03 -0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 17 7 -0.04 0.00 0.01 0.00 0.03 0.00 -0.01 0.04 0.00 18 6 0.01 -0.02 0.00 0.01 -0.08 0.01 -0.01 0.07 -0.01 19 6 -0.01 0.01 0.00 -0.01 0.05 -0.01 0.00 -0.04 0.01 20 6 0.00 0.01 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 21 6 0.02 -0.01 0.00 0.07 -0.04 0.01 -0.06 0.04 -0.01 22 6 -0.03 0.01 0.01 0.07 -0.03 -0.02 0.07 -0.03 -0.03 23 6 0.01 0.00 -0.01 -0.03 0.02 0.01 -0.03 0.02 0.01 24 6 0.02 0.00 -0.01 -0.04 -0.02 0.02 -0.04 -0.02 0.02 25 6 -0.03 -0.01 0.01 0.06 0.04 -0.02 0.06 0.04 -0.02 26 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.33 0.62 -0.06 0.02 0.01 0.00 0.11 0.21 -0.02 35 1 0.30 -0.05 -0.01 -0.06 -0.01 0.00 0.08 -0.01 0.00 36 1 -0.25 0.27 -0.01 -0.04 0.07 0.00 -0.07 0.07 -0.01 37 1 0.11 0.18 -0.02 -0.02 -0.08 0.01 0.02 0.08 -0.01 38 1 0.11 0.28 -0.04 0.05 0.07 -0.02 0.06 0.08 -0.02 39 1 -0.08 -0.08 0.01 -0.27 -0.25 0.02 0.23 0.22 -0.02 40 1 -0.01 0.10 -0.01 -0.02 0.41 -0.06 0.01 -0.36 0.05 41 1 -0.04 0.03 -0.01 -0.28 0.15 -0.04 0.25 -0.14 0.03 42 1 0.06 0.01 0.00 0.30 0.08 0.01 -0.27 -0.08 -0.01 43 1 -0.04 0.09 0.01 0.09 -0.27 -0.03 0.10 -0.29 -0.03 44 1 0.06 -0.02 -0.02 -0.25 0.13 0.09 -0.27 0.14 0.10 45 1 0.12 0.07 -0.05 -0.29 -0.20 0.12 -0.31 -0.22 0.13 46 1 -0.02 -0.14 0.01 0.04 0.33 -0.02 0.04 0.34 -0.02 47 1 -0.06 -0.04 0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 48 1 -0.01 0.00 0.00 0.03 0.01 0.02 -0.02 0.00 -0.01 49 1 0.01 0.01 0.01 -0.02 -0.04 -0.04 0.01 0.02 0.02 50 1 -0.01 0.01 0.01 0.03 -0.04 -0.02 -0.02 0.02 0.01 51 1 0.00 -0.01 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 52 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 88 89 90 A A A Frequencies -- 1145.8574 1176.4620 1176.8233 Red. masses -- 1.6028 1.1488 1.1441 Frc consts -- 1.2399 0.9368 0.9336 IR Inten -- 9.1220 7.3210 0.1836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 10 7 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 13 7 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 14 7 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.02 -0.02 -0.01 16 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 0.01 17 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 18 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.01 0.00 -0.01 0.04 -0.01 -0.01 0.03 0.00 20 6 -0.01 0.00 0.00 0.04 -0.04 0.01 0.03 -0.03 0.01 21 6 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.05 -0.01 -0.02 24 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.04 -0.01 0.02 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 26 6 0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.08 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 36 1 0.03 -0.06 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 37 1 -0.02 -0.03 0.00 -0.08 -0.08 0.01 -0.04 -0.04 0.01 38 1 0.01 0.01 -0.01 -0.01 -0.09 0.02 0.01 0.08 -0.02 39 1 -0.04 -0.04 0.00 -0.22 -0.12 0.00 -0.17 -0.09 0.00 40 1 0.00 0.06 -0.01 -0.03 0.42 -0.06 -0.02 0.32 -0.05 41 1 -0.05 0.02 -0.01 0.43 -0.26 0.06 0.33 -0.20 0.05 42 1 0.05 0.01 0.00 -0.29 -0.17 0.01 -0.22 -0.13 0.00 43 1 0.01 -0.02 0.00 0.02 -0.26 0.00 -0.03 0.33 0.00 44 1 -0.02 0.01 0.01 -0.33 0.15 0.12 0.44 -0.20 -0.17 45 1 -0.02 -0.01 0.01 0.26 0.17 -0.11 -0.33 -0.22 0.14 46 1 0.00 0.02 0.00 0.02 -0.20 0.00 -0.03 0.25 0.00 47 1 0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.31 -0.07 -0.15 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.21 0.41 0.38 0.00 0.00 0.00 0.01 0.01 0.01 50 1 -0.29 0.33 0.16 0.00 0.00 0.00 0.01 -0.01 -0.01 51 1 0.42 -0.12 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 -0.08 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 1183.1232 1206.7193 1224.8802 Red. masses -- 1.1199 1.9081 1.5666 Frc consts -- 0.9236 1.6370 1.3848 IR Inten -- 39.7511 92.5244 8.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.05 0.00 3 6 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 0.00 -0.17 0.07 0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.07 0.00 7 6 0.00 0.00 0.00 0.03 0.06 -0.01 -0.04 -0.09 0.01 8 7 0.00 -0.01 0.00 0.05 -0.08 -0.03 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.05 -0.08 0.02 10 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 12 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.07 -0.03 0.00 13 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 14 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 -0.08 -0.01 16 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 24 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 25 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 26 6 -0.02 0.02 0.01 0.02 0.06 0.04 0.00 0.00 0.00 27 6 0.02 -0.02 -0.01 0.10 -0.02 0.02 -0.01 0.00 0.00 28 6 0.02 0.00 0.00 0.02 -0.04 -0.02 0.00 0.00 0.00 29 6 -0.02 0.01 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 30 6 0.02 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.03 -0.04 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 32 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 33 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 -0.05 -0.05 0.00 -0.19 -0.37 0.03 35 1 0.02 0.00 0.00 0.60 0.08 -0.04 -0.11 0.00 0.02 36 1 0.00 0.00 0.00 0.24 -0.42 0.02 0.06 -0.07 0.02 37 1 0.00 -0.01 0.00 -0.17 -0.23 0.04 0.36 0.43 -0.05 38 1 0.00 0.00 0.00 0.07 0.28 -0.05 0.12 0.54 -0.08 39 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 40 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.08 -0.01 41 1 -0.01 0.01 0.00 -0.08 0.03 -0.01 0.21 -0.08 0.02 42 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.05 0.00 43 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.06 -0.01 44 1 -0.01 0.01 0.00 -0.08 0.05 0.03 -0.17 0.12 0.06 45 1 0.01 0.01 0.00 0.02 0.01 -0.01 0.06 0.04 -0.02 46 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 47 1 -0.07 0.02 0.00 -0.11 0.06 0.05 0.02 0.00 0.00 48 1 -0.42 0.04 -0.10 -0.11 0.03 -0.01 0.00 0.00 0.00 49 1 0.21 0.38 0.36 -0.04 -0.09 -0.08 0.00 0.00 0.00 50 1 0.34 -0.44 -0.22 -0.15 0.15 0.07 0.01 -0.01 0.00 51 1 -0.33 0.02 -0.09 -0.08 0.00 -0.03 0.01 0.00 0.00 52 1 0.01 0.01 0.01 0.06 0.08 0.09 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1245.3754 1256.3475 1258.0088 Red. masses -- 1.8793 2.5374 2.5412 Frc consts -- 1.7173 2.3597 2.3695 IR Inten -- 37.0412 4.7115 2.4307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 2 6 0.03 0.02 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 4 6 0.02 -0.03 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 5 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.02 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 8 7 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.03 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 10 7 -0.01 0.01 0.00 0.05 0.05 0.00 -0.09 -0.08 0.01 11 6 -0.01 0.01 0.00 0.02 -0.10 0.01 -0.04 0.16 -0.02 12 6 -0.03 -0.01 0.00 0.05 -0.08 0.01 -0.08 0.14 -0.02 13 7 0.01 -0.01 0.00 -0.06 -0.01 0.00 0.11 0.01 0.00 14 7 0.01 0.00 0.00 0.05 -0.09 -0.02 0.03 -0.06 -0.01 15 6 0.00 0.03 0.00 -0.14 -0.01 0.06 -0.09 -0.01 0.03 16 6 0.00 0.01 0.00 -0.14 -0.07 0.06 -0.09 -0.04 0.04 17 7 -0.01 0.00 0.00 0.02 0.12 -0.01 0.01 0.07 0.00 18 6 0.01 0.00 0.00 -0.04 0.03 -0.01 0.06 -0.05 0.01 19 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.03 -0.02 0.00 20 6 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 21 6 -0.01 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.09 0.01 22 6 -0.01 0.00 0.00 0.07 0.04 -0.03 0.04 0.02 -0.02 23 6 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 24 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 25 6 0.00 0.00 0.00 0.07 -0.02 -0.03 0.04 -0.01 -0.02 26 6 -0.06 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.13 -0.07 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.10 -0.11 -0.06 0.01 -0.01 0.00 0.00 -0.01 0.00 29 6 -0.07 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.03 0.00 0.05 0.10 -0.01 -0.01 -0.04 0.00 35 1 -0.17 -0.02 0.02 -0.09 0.00 0.01 0.04 0.00 0.00 36 1 -0.14 0.23 0.01 0.06 -0.08 0.01 0.00 0.01 0.00 37 1 0.14 0.16 -0.02 0.04 0.13 -0.02 -0.04 -0.19 0.03 38 1 -0.04 -0.20 0.04 0.12 0.16 -0.06 0.08 0.10 -0.03 39 1 0.02 0.00 0.00 -0.29 -0.12 0.00 0.49 0.20 0.00 40 1 0.00 0.03 0.00 0.02 0.05 -0.01 -0.02 -0.06 0.01 41 1 0.08 -0.03 0.01 0.05 -0.04 0.01 -0.09 0.06 -0.01 42 1 0.03 0.03 0.00 0.25 0.21 -0.01 -0.41 -0.34 0.02 43 1 0.00 -0.06 0.00 0.03 0.53 -0.03 0.02 0.33 -0.02 44 1 0.06 -0.04 -0.02 -0.09 0.03 0.03 -0.06 0.02 0.02 45 1 -0.03 -0.02 0.01 0.04 0.06 -0.02 0.02 0.03 -0.01 46 1 0.01 0.00 0.00 0.11 -0.50 -0.03 0.07 -0.32 -0.02 47 1 -0.36 0.10 -0.06 -0.04 0.01 -0.01 0.00 0.00 0.00 48 1 -0.50 0.10 -0.08 -0.02 0.01 0.00 -0.03 0.00 -0.01 49 1 -0.07 -0.10 -0.10 -0.01 -0.01 -0.01 0.00 0.00 0.00 50 1 -0.25 0.24 0.11 -0.02 0.02 0.01 0.00 0.00 0.00 51 1 0.23 -0.01 0.07 -0.01 0.00 0.00 0.04 0.00 0.01 52 1 0.14 0.17 0.16 0.01 0.01 0.01 0.01 0.01 0.01 97 98 99 A A A Frequencies -- 1268.8594 1285.0347 1294.2719 Red. masses -- 1.6586 2.5124 1.6479 Frc consts -- 1.5734 2.4444 1.6264 IR Inten -- 27.7606 1.0426 5.5466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 2 6 0.04 0.02 0.00 -0.05 -0.11 0.00 -0.09 0.07 0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 4 6 -0.01 0.02 0.00 0.13 -0.01 0.00 0.00 -0.10 -0.01 5 6 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.00 0.00 6 6 0.00 -0.04 0.00 -0.04 0.11 0.00 0.11 0.01 0.00 7 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 0.03 -0.01 8 7 -0.01 0.02 0.01 -0.03 0.05 0.03 -0.02 0.03 0.01 9 6 0.01 0.01 0.00 -0.01 0.01 0.01 0.03 0.02 -0.02 10 7 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 -0.03 0.01 11 6 -0.01 0.00 0.00 0.03 0.03 0.00 0.05 0.03 0.00 12 6 -0.04 0.00 0.00 0.13 0.02 0.01 0.05 -0.02 0.01 13 7 0.02 -0.01 0.00 -0.04 0.05 -0.01 -0.04 -0.01 0.00 14 7 0.02 0.00 -0.01 -0.06 0.03 0.02 -0.02 -0.02 0.01 15 6 -0.01 0.04 0.01 0.07 -0.12 -0.03 0.00 -0.04 0.00 16 6 0.00 0.01 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 17 7 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.02 0.01 0.01 18 6 0.01 -0.01 0.00 0.00 0.02 0.00 0.01 0.03 0.00 19 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 20 6 0.01 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 0.00 21 6 -0.01 0.00 0.00 0.05 0.01 0.00 0.01 0.01 0.00 22 6 -0.01 0.01 0.00 0.01 -0.05 0.00 0.01 -0.01 0.00 23 6 0.00 -0.01 0.00 -0.01 0.06 0.00 0.01 0.01 0.00 24 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.00 0.00 25 6 0.01 0.00 0.00 -0.03 -0.02 0.01 0.00 0.01 0.00 26 6 0.00 0.00 -0.01 -0.04 -0.01 -0.02 -0.01 -0.01 -0.01 27 6 0.16 0.03 0.08 0.08 0.00 0.02 0.02 0.00 0.00 28 6 -0.01 0.08 0.06 0.05 0.00 0.01 0.00 0.02 0.01 29 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 30 6 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 31 6 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 32 6 0.00 -0.05 -0.04 0.00 -0.02 -0.01 0.01 -0.01 0.00 33 8 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.06 0.17 0.00 -0.23 -0.44 0.02 35 1 -0.09 -0.01 0.01 -0.32 -0.02 0.01 0.48 0.03 -0.03 36 1 -0.02 0.03 0.00 0.09 -0.14 0.04 -0.32 0.49 -0.01 37 1 0.11 0.10 -0.01 -0.27 -0.23 0.02 -0.09 -0.07 0.02 38 1 -0.02 -0.15 0.02 0.02 0.38 -0.04 0.00 0.06 0.01 39 1 0.05 0.01 0.00 -0.04 0.01 0.00 -0.16 -0.07 0.00 40 1 0.00 0.03 0.00 -0.01 -0.09 0.01 -0.02 -0.14 0.02 41 1 0.07 -0.02 0.01 -0.25 0.08 -0.02 -0.03 0.00 0.00 42 1 0.02 0.01 0.00 -0.17 -0.12 0.01 0.03 0.02 0.00 43 1 0.00 -0.05 0.00 0.00 0.13 -0.01 0.00 0.13 0.00 44 1 0.06 -0.05 -0.02 -0.17 0.14 0.06 -0.08 0.06 0.03 45 1 -0.02 -0.02 0.01 0.10 0.10 -0.04 -0.03 -0.03 0.01 46 1 0.01 -0.02 0.00 -0.05 0.14 0.01 0.01 -0.10 0.00 47 1 -0.34 0.04 -0.08 -0.36 0.04 -0.12 -0.03 -0.01 -0.01 48 1 0.37 -0.04 0.09 -0.03 0.01 0.00 0.05 -0.01 0.01 49 1 0.00 0.01 0.00 -0.04 -0.04 -0.04 0.01 0.01 0.01 50 1 -0.14 0.12 0.05 -0.10 0.09 0.04 -0.02 0.02 0.01 51 1 -0.67 -0.03 -0.23 -0.14 -0.01 -0.05 -0.07 0.00 -0.02 52 1 -0.11 -0.14 -0.14 -0.01 -0.02 -0.02 -0.02 -0.03 -0.03 100 101 102 A A A Frequencies -- 1310.4240 1315.1756 1336.0992 Red. masses -- 3.5765 2.8782 2.3760 Frc consts -- 3.6185 2.9332 2.4991 IR Inten -- 60.1292 11.9940 3.3554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.02 -0.01 0.00 0.04 0.08 0.00 2 6 0.03 -0.02 0.00 0.05 0.04 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.01 0.00 4 6 0.02 0.03 0.00 -0.03 0.03 0.00 0.02 0.02 0.00 5 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.04 0.00 6 6 -0.02 0.04 0.00 -0.03 -0.05 0.00 -0.01 0.02 0.00 7 6 -0.02 -0.02 0.00 -0.01 0.04 0.00 -0.03 -0.07 0.01 8 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 9 6 0.02 -0.03 0.00 -0.04 -0.03 0.02 -0.05 -0.07 0.02 10 7 -0.06 -0.07 0.01 -0.09 -0.12 0.01 0.04 0.02 0.00 11 6 0.08 0.13 -0.01 0.13 0.19 -0.02 -0.08 0.00 0.00 12 6 0.10 -0.04 0.01 0.03 -0.07 0.01 0.11 -0.01 0.01 13 7 -0.06 0.00 -0.01 -0.04 -0.04 0.00 -0.07 0.01 -0.01 14 7 0.03 -0.08 -0.01 0.02 0.03 -0.01 0.05 -0.06 -0.02 15 6 -0.12 0.06 0.05 0.03 0.04 -0.01 -0.08 0.10 0.03 16 6 0.09 0.24 -0.04 -0.03 -0.14 0.02 0.06 -0.07 -0.02 17 7 -0.04 -0.15 0.02 0.03 0.09 -0.01 0.00 0.04 0.00 18 6 0.05 0.06 0.00 0.09 0.07 0.00 -0.02 0.00 0.00 19 6 -0.05 -0.04 0.00 -0.08 -0.03 0.00 0.02 -0.06 0.01 20 6 -0.06 0.00 0.00 -0.04 0.03 -0.01 -0.04 -0.02 0.00 21 6 0.04 0.01 0.00 0.01 -0.01 0.00 0.09 0.05 0.00 22 6 -0.02 0.05 0.01 0.00 0.02 0.00 -0.01 0.12 0.00 23 6 0.05 -0.06 -0.02 -0.03 0.00 0.01 0.01 -0.06 0.00 24 6 0.00 -0.10 0.00 -0.02 0.05 0.01 -0.06 -0.02 0.03 25 6 0.01 0.13 -0.01 0.00 -0.07 0.00 0.01 -0.01 0.00 26 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 27 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 1 0.00 0.01 0.00 0.04 0.03 0.00 -0.14 -0.29 0.02 35 1 -0.28 -0.02 0.02 -0.07 -0.01 0.01 0.16 0.00 -0.01 36 1 0.16 -0.26 0.01 0.08 -0.12 -0.01 -0.08 0.11 -0.01 37 1 -0.04 0.04 0.00 0.10 0.14 -0.01 -0.04 0.06 0.00 38 1 0.08 0.07 -0.02 -0.02 -0.14 0.01 0.09 0.03 -0.02 39 1 -0.20 -0.09 0.00 -0.36 -0.19 0.01 0.19 0.13 -0.01 40 1 -0.05 -0.28 0.04 -0.07 -0.49 0.06 0.01 0.28 -0.04 41 1 -0.08 0.01 -0.01 0.12 -0.07 0.02 -0.26 0.09 -0.03 42 1 -0.02 -0.03 0.00 0.19 0.10 0.00 -0.29 -0.17 0.01 43 1 -0.02 0.07 0.01 0.02 -0.22 0.00 0.03 -0.37 0.00 44 1 0.00 -0.04 0.00 0.14 -0.08 -0.05 0.24 -0.17 -0.09 45 1 -0.34 -0.36 0.14 0.23 0.23 -0.10 0.23 0.19 -0.10 46 1 0.07 -0.41 -0.01 -0.03 0.29 0.00 -0.01 0.25 0.00 47 1 -0.04 0.00 -0.01 0.06 0.00 0.02 -0.04 -0.01 -0.01 48 1 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.01 49 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.02 -0.02 -0.02 50 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 51 1 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 52 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 103 104 105 A A A Frequencies -- 1338.3856 1350.3893 1364.3469 Red. masses -- 3.6443 3.1205 4.1585 Frc consts -- 3.8461 3.3527 4.5608 IR Inten -- 41.9145 19.1630 40.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.12 -0.19 0.00 2 6 -0.04 0.01 0.00 0.11 0.05 0.00 -0.08 0.11 0.01 3 6 -0.01 -0.01 0.00 0.03 0.02 0.00 0.23 0.03 -0.01 4 6 0.02 0.00 0.00 -0.11 0.03 0.00 -0.07 -0.18 0.00 5 6 0.00 0.00 0.00 -0.02 0.03 0.00 -0.10 0.19 0.00 6 6 -0.01 0.01 0.00 0.04 -0.10 0.00 0.16 0.05 -0.01 7 6 0.00 0.03 0.00 -0.02 -0.07 0.01 -0.02 -0.03 0.00 8 7 0.02 0.01 0.01 0.00 -0.05 -0.03 -0.03 0.00 -0.01 9 6 -0.01 -0.01 0.00 0.03 0.04 -0.01 0.02 -0.02 0.00 10 7 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 6 0.02 -0.02 0.00 -0.10 0.07 -0.01 -0.02 -0.02 0.00 12 6 -0.04 0.01 0.00 0.11 -0.06 0.01 0.01 -0.01 0.00 13 7 0.03 0.00 0.00 -0.09 -0.02 0.00 -0.01 0.02 0.00 14 7 0.01 -0.01 0.00 -0.02 0.07 0.01 0.01 -0.04 0.00 15 6 -0.01 0.01 0.00 0.09 -0.04 -0.03 -0.06 -0.01 0.02 16 6 0.01 -0.01 0.00 -0.09 0.03 0.03 0.06 -0.06 -0.02 17 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 0.01 18 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 19 6 -0.01 0.02 0.00 0.02 -0.10 0.01 0.01 -0.01 0.00 20 6 0.02 0.01 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 21 6 -0.03 -0.02 0.00 0.12 0.08 0.00 0.02 0.02 0.00 22 6 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 23 6 0.00 -0.01 0.00 -0.03 0.05 0.01 0.04 -0.03 -0.01 24 6 -0.01 0.00 0.00 0.07 0.04 -0.03 -0.07 -0.03 0.03 25 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 26 6 0.02 -0.07 -0.05 0.02 0.02 0.02 -0.04 0.03 0.01 27 6 -0.05 0.16 0.11 0.00 0.03 0.02 0.03 -0.04 -0.02 28 6 0.27 0.04 0.12 0.04 0.02 0.03 0.01 0.03 0.03 29 6 0.08 -0.02 0.01 0.02 0.00 0.00 0.03 0.00 0.01 30 6 -0.06 0.09 0.05 -0.01 0.01 0.00 -0.02 -0.01 -0.02 31 6 0.05 -0.02 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 32 6 -0.11 -0.06 -0.08 -0.01 -0.01 -0.01 0.04 -0.01 0.01 33 8 -0.14 -0.07 -0.10 -0.03 -0.02 -0.02 -0.02 0.00 -0.01 34 1 -0.01 -0.04 0.00 0.03 0.07 -0.01 0.18 0.40 -0.03 35 1 0.10 0.00 -0.01 -0.18 0.01 0.01 -0.41 -0.02 0.02 36 1 0.02 -0.04 -0.01 -0.05 0.06 -0.02 0.21 -0.30 0.01 37 1 0.00 -0.05 0.01 0.11 0.25 -0.03 -0.02 0.01 -0.01 38 1 0.01 0.01 -0.01 -0.10 -0.21 0.04 0.06 0.16 -0.04 39 1 -0.06 -0.04 0.00 0.19 0.13 -0.01 0.02 0.02 0.00 40 1 0.00 -0.08 0.01 0.00 0.31 -0.04 0.01 0.08 -0.01 41 1 0.09 -0.03 0.01 -0.22 0.07 -0.02 -0.02 0.01 0.00 42 1 0.10 0.06 0.00 -0.27 -0.15 0.01 -0.03 -0.01 0.00 43 1 0.00 -0.04 0.00 -0.02 0.24 0.00 0.02 -0.14 -0.01 44 1 0.03 -0.02 -0.01 -0.13 0.10 0.05 0.05 -0.03 -0.02 45 1 0.03 0.02 -0.01 -0.18 -0.13 0.07 0.20 0.16 -0.08 46 1 0.00 0.03 0.00 0.01 -0.17 0.00 0.00 0.15 0.00 47 1 0.23 -0.10 0.01 0.36 -0.03 0.11 0.23 0.01 0.06 48 1 -0.39 0.02 -0.11 -0.06 0.00 -0.02 -0.03 0.01 0.00 49 1 -0.34 -0.38 -0.39 -0.06 -0.06 -0.07 -0.01 0.00 0.00 50 1 0.13 -0.13 -0.06 0.02 -0.03 -0.01 -0.03 0.02 0.00 51 1 0.03 -0.07 -0.04 -0.05 -0.01 -0.02 -0.08 0.00 -0.03 52 1 0.05 0.12 0.11 0.02 0.04 0.03 -0.03 -0.02 -0.04 106 107 108 A A A Frequencies -- 1376.2164 1387.0899 1400.6405 Red. masses -- 5.5301 3.0055 5.6711 Frc consts -- 6.1710 3.4070 6.5550 IR Inten -- 3.6022 2.0059 92.0291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.03 0.06 0.00 -0.02 -0.02 0.00 2 6 0.04 -0.05 0.00 0.10 -0.09 -0.01 0.03 -0.06 0.00 3 6 -0.04 0.01 0.00 -0.02 0.04 0.00 -0.07 -0.01 0.00 4 6 0.01 0.02 0.01 -0.07 0.04 0.01 0.00 0.11 0.00 5 6 0.04 -0.04 0.00 0.01 -0.05 0.00 0.02 -0.07 0.00 6 6 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.03 -0.07 0.01 7 6 0.02 -0.02 0.00 0.05 -0.14 0.02 0.00 0.18 -0.02 8 7 -0.01 -0.04 -0.03 -0.04 -0.06 -0.05 0.03 -0.01 0.01 9 6 0.00 0.01 0.00 0.10 0.05 -0.04 0.21 0.12 -0.08 10 7 -0.03 0.01 0.00 -0.11 0.05 -0.01 0.06 -0.06 0.01 11 6 0.03 0.00 0.00 0.10 -0.03 0.01 -0.14 0.06 -0.02 12 6 0.00 0.02 0.00 0.04 0.06 -0.01 -0.07 -0.11 0.01 13 7 0.00 0.01 0.00 -0.01 0.05 -0.01 0.04 -0.04 0.01 14 7 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.08 0.02 0.03 15 6 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.04 -0.16 0.02 16 6 0.00 0.01 0.00 0.06 -0.04 -0.02 0.15 -0.12 -0.06 17 7 0.01 -0.01 0.00 -0.07 0.03 0.03 -0.13 0.05 0.05 18 6 -0.01 -0.01 0.00 -0.05 -0.03 0.00 0.09 0.04 0.00 19 6 0.00 0.02 0.00 -0.01 0.10 -0.01 0.02 -0.14 0.02 20 6 0.01 -0.01 0.00 0.05 -0.06 0.01 -0.09 0.10 -0.02 21 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 0.05 0.01 0.00 22 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.03 0.06 0.01 23 6 0.00 0.00 0.00 0.05 0.00 -0.02 0.16 -0.02 -0.06 24 6 0.00 0.00 0.00 -0.06 -0.03 0.02 -0.15 -0.08 0.06 25 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 0.12 0.00 26 6 -0.06 0.11 0.06 0.00 0.05 0.03 0.02 -0.01 0.00 27 6 0.04 -0.24 -0.17 0.02 0.03 0.03 -0.02 0.00 -0.01 28 6 0.01 0.19 0.15 0.02 -0.02 -0.01 -0.01 0.00 0.00 29 6 0.28 0.00 0.09 -0.04 0.01 -0.01 0.02 -0.01 0.00 30 6 -0.12 -0.08 -0.10 0.01 0.01 0.01 0.00 0.00 0.00 31 6 -0.18 0.17 0.07 0.02 -0.03 -0.02 -0.01 0.02 0.01 32 6 0.19 -0.04 0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 33 8 -0.08 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 -0.02 -0.03 0.00 -0.07 0.00 0.01 0.07 0.15 0.01 35 1 0.04 0.02 0.00 -0.21 0.03 0.01 -0.01 0.00 0.00 36 1 -0.06 0.12 0.01 -0.25 0.34 -0.02 -0.07 0.07 0.00 37 1 -0.02 -0.02 0.00 -0.09 -0.04 0.01 0.07 -0.02 -0.01 38 1 0.00 0.01 0.00 -0.01 0.10 0.00 -0.10 0.03 0.01 39 1 -0.02 -0.02 0.00 -0.08 -0.05 0.00 0.07 0.03 0.00 40 1 0.00 -0.07 0.01 -0.01 -0.23 0.03 0.01 0.21 -0.03 41 1 -0.01 0.00 0.00 -0.12 0.04 -0.01 0.30 -0.11 0.03 42 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.12 0.05 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.15 0.01 44 1 0.01 0.00 0.00 -0.05 0.05 0.02 -0.32 0.23 0.12 45 1 -0.01 -0.01 0.01 0.13 0.10 -0.05 0.22 0.19 -0.09 46 1 0.00 0.00 0.00 -0.01 0.08 0.00 -0.02 0.10 0.00 47 1 0.01 0.10 0.08 0.60 -0.03 0.19 -0.20 0.00 -0.04 48 1 -0.47 0.05 -0.11 0.07 0.00 0.02 -0.04 0.00 -0.02 49 1 -0.18 -0.17 -0.18 0.03 0.04 0.04 -0.02 -0.04 -0.04 50 1 0.15 -0.26 -0.15 -0.08 0.09 0.04 0.06 -0.07 -0.03 51 1 0.02 -0.04 -0.02 -0.14 0.01 -0.04 0.08 -0.01 0.02 52 1 -0.19 -0.17 -0.18 0.04 0.05 0.05 -0.01 -0.01 -0.01 109 110 111 A A A Frequencies -- 1410.2991 1429.4745 1438.8114 Red. masses -- 2.1233 2.8195 2.7800 Frc consts -- 2.4882 3.3946 3.3908 IR Inten -- 33.8415 2.2422 100.0971 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.02 -0.05 0.00 -0.02 0.06 0.00 0.02 -0.02 0.00 3 6 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.02 0.02 0.00 4 6 0.08 -0.06 0.00 0.05 -0.05 0.00 -0.01 -0.01 0.00 5 6 0.05 -0.02 0.00 0.03 0.02 0.00 0.03 0.00 0.00 6 6 -0.08 0.06 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 7 6 -0.01 0.08 -0.01 -0.01 0.07 -0.01 0.01 0.15 -0.01 8 7 -0.09 -0.03 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.00 9 6 -0.05 0.01 0.02 -0.08 -0.02 0.03 0.11 0.09 -0.04 10 7 0.04 -0.02 0.01 0.02 -0.03 0.00 0.02 -0.05 0.01 11 6 -0.06 0.01 -0.01 0.08 0.02 0.00 0.06 0.05 0.00 12 6 -0.04 -0.04 0.00 0.04 0.05 -0.01 0.03 0.02 0.00 13 7 0.03 -0.01 0.00 -0.07 -0.10 0.01 -0.07 -0.12 0.01 14 7 0.01 -0.02 0.00 0.04 0.12 -0.02 -0.06 -0.12 0.02 15 6 -0.01 0.02 0.00 -0.03 -0.07 0.02 0.00 0.03 -0.01 16 6 0.00 0.03 0.00 0.04 -0.08 -0.02 0.00 0.07 0.00 17 7 0.04 -0.04 -0.01 0.05 -0.01 -0.02 -0.05 -0.02 0.02 18 6 0.04 0.02 0.00 -0.08 -0.04 0.00 -0.07 -0.04 0.00 19 6 0.01 -0.06 0.01 -0.02 0.05 -0.01 -0.01 0.02 0.00 20 6 -0.04 0.05 -0.01 0.11 -0.07 0.02 0.10 -0.05 0.01 21 6 0.02 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 22 6 0.01 0.00 0.00 -0.03 0.02 0.01 0.04 -0.03 -0.01 23 6 -0.02 0.00 0.01 0.13 -0.05 -0.05 -0.09 0.06 0.04 24 6 0.01 0.01 -0.01 -0.05 -0.01 0.02 0.02 0.00 -0.01 25 6 0.00 -0.02 0.00 -0.02 0.09 0.00 0.01 -0.08 0.00 26 6 -0.06 0.07 0.04 -0.02 0.01 0.00 0.01 -0.01 0.00 27 6 0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 6 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 32 6 0.04 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 33 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.06 0.09 0.00 0.07 0.02 0.00 0.08 0.15 0.00 35 1 0.12 0.02 0.00 0.16 0.00 0.00 0.02 0.02 0.01 36 1 -0.01 0.10 0.00 0.09 -0.06 -0.01 0.02 0.02 0.02 37 1 -0.01 -0.07 0.01 0.26 0.33 -0.03 0.31 0.36 -0.04 38 1 0.04 0.09 -0.01 -0.11 -0.40 0.06 0.10 0.47 -0.06 39 1 0.01 0.00 0.00 0.10 0.07 0.00 0.15 0.10 -0.01 40 1 0.01 0.07 -0.01 -0.02 0.09 -0.01 -0.02 0.17 -0.02 41 1 0.16 -0.06 0.02 -0.34 0.18 -0.04 -0.28 0.17 -0.04 42 1 0.07 0.03 0.00 -0.14 -0.04 0.00 -0.08 0.00 -0.01 43 1 0.01 -0.02 0.00 -0.05 0.15 0.02 0.04 -0.06 -0.02 44 1 0.06 -0.04 -0.02 -0.34 0.18 0.13 0.28 -0.13 -0.11 45 1 -0.01 -0.01 0.00 -0.08 -0.03 0.03 0.14 0.08 -0.06 46 1 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 47 1 0.77 -0.01 0.22 0.15 0.00 0.03 -0.04 0.00 -0.02 48 1 0.06 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 49 1 0.04 0.10 0.09 0.01 0.03 0.03 0.00 -0.01 -0.01 50 1 -0.17 0.18 0.09 -0.05 0.06 0.03 0.01 -0.01 -0.01 51 1 -0.25 0.02 -0.06 -0.07 0.01 -0.02 0.01 0.00 0.00 52 1 0.03 0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1455.1872 1465.6808 1482.4101 Red. masses -- 3.6913 1.7329 2.7236 Frc consts -- 4.6054 2.1933 3.5263 IR Inten -- 22.7304 43.1781 5.3564 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 -0.13 0.04 0.01 0.00 -0.01 0.00 -0.03 -0.08 0.00 3 6 0.06 -0.11 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 4 6 0.13 0.23 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.12 -0.03 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 6 6 0.10 -0.07 0.00 0.00 0.01 0.00 0.06 0.06 0.00 7 6 -0.14 0.07 -0.02 0.00 0.01 0.00 0.08 0.04 0.00 8 7 -0.03 -0.06 -0.03 -0.02 -0.02 -0.02 0.00 0.00 0.00 9 6 0.09 -0.08 -0.04 -0.02 0.00 0.01 0.01 -0.08 0.00 10 7 0.12 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.03 0.00 11 6 0.03 -0.05 0.01 0.00 0.00 0.00 -0.01 0.12 -0.02 12 6 -0.03 0.06 -0.01 0.00 0.00 0.00 0.09 -0.08 0.02 13 7 0.02 -0.03 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 14 7 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 15 6 0.06 0.01 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.04 16 6 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.09 -0.06 0.03 17 7 -0.06 0.07 0.02 0.01 0.00 0.00 0.00 0.04 0.00 18 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.10 -0.07 0.00 19 6 -0.03 0.02 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 20 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.02 0.05 -0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 -0.04 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.10 0.01 23 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.03 -0.04 0.01 24 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.03 -0.02 25 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.11 0.00 26 6 -0.05 0.05 0.02 -0.02 0.04 0.02 0.00 0.00 0.00 27 6 0.02 -0.02 -0.01 0.11 -0.04 0.01 0.00 0.00 0.00 28 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 30 6 -0.01 0.00 0.00 0.09 0.08 0.09 0.00 0.00 0.00 31 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 32 6 0.02 0.01 0.01 -0.11 0.00 -0.04 0.00 0.00 0.00 33 8 -0.01 0.01 0.01 0.01 0.05 0.04 0.00 0.00 0.00 34 1 -0.22 -0.42 0.02 0.00 0.01 0.00 -0.04 0.00 0.00 35 1 -0.38 -0.17 0.03 0.00 0.00 0.00 -0.09 0.01 0.01 36 1 0.07 -0.35 0.00 -0.02 0.04 0.00 -0.06 0.06 0.00 37 1 0.04 0.00 -0.02 0.01 0.01 0.00 -0.04 -0.01 0.01 38 1 -0.04 -0.02 -0.01 0.00 -0.01 0.00 -0.02 0.03 -0.01 39 1 -0.12 -0.06 0.00 0.01 0.01 0.00 0.37 0.21 -0.01 40 1 -0.03 -0.04 0.00 0.00 0.01 0.00 0.06 0.21 -0.03 41 1 -0.13 0.05 -0.01 0.00 0.00 0.00 0.17 -0.02 0.01 42 1 -0.13 -0.08 0.00 0.01 0.01 0.00 0.36 0.24 -0.01 43 1 0.00 -0.13 0.00 0.00 0.01 0.00 0.02 -0.40 0.00 44 1 0.06 -0.05 -0.02 -0.01 0.00 0.00 0.09 -0.12 -0.03 45 1 -0.04 -0.06 0.02 0.00 0.00 0.00 -0.12 -0.16 0.05 46 1 0.01 -0.14 0.00 0.00 0.00 0.00 0.04 -0.39 -0.01 47 1 0.28 -0.01 0.13 0.12 0.03 0.06 0.00 0.00 0.00 48 1 -0.01 0.01 0.01 0.02 -0.06 -0.04 0.00 0.00 0.00 49 1 0.00 0.02 0.02 -0.10 -0.27 -0.23 0.00 0.00 0.00 50 1 -0.06 0.07 0.03 0.17 -0.23 -0.12 0.00 0.01 0.00 51 1 -0.07 0.02 -0.01 0.34 -0.03 0.08 -0.01 0.00 0.00 52 1 -0.05 -0.07 -0.07 -0.36 -0.47 -0.46 0.01 0.01 0.01 115 116 117 A A A Frequencies -- 1489.2926 1502.4481 1510.2564 Red. masses -- 2.6220 4.1080 3.5171 Frc consts -- 3.4264 5.4636 4.7265 IR Inten -- 3.2554 18.9169 168.4298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.11 -0.05 -0.01 -0.05 0.02 0.00 2 6 0.07 -0.01 0.00 -0.04 0.22 0.00 0.03 -0.10 0.00 3 6 -0.03 0.04 0.00 -0.06 -0.06 0.00 0.02 0.04 0.00 4 6 -0.03 -0.08 0.00 0.08 -0.03 0.00 -0.08 0.03 0.00 5 6 0.05 0.01 0.00 0.02 0.07 0.00 0.00 -0.04 0.00 6 6 -0.06 0.04 0.01 -0.19 -0.10 0.01 0.09 0.04 -0.01 7 6 -0.03 0.01 0.00 0.05 -0.15 0.02 -0.01 0.06 -0.01 8 7 0.00 0.02 0.00 0.04 0.01 0.02 0.11 -0.01 0.03 9 6 0.05 -0.02 -0.01 0.14 0.05 -0.04 -0.06 -0.02 0.02 10 7 0.01 0.01 0.00 -0.05 0.04 -0.01 0.01 -0.01 0.00 11 6 0.01 -0.09 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 12 6 -0.09 0.06 -0.01 0.07 -0.02 0.01 -0.04 0.00 0.00 13 7 0.02 -0.03 0.01 -0.02 0.05 -0.01 0.01 -0.02 0.00 14 7 -0.04 0.00 0.02 -0.05 -0.01 0.02 0.02 0.00 -0.01 15 6 0.11 -0.05 -0.04 0.05 -0.04 -0.02 -0.01 0.02 0.01 16 6 -0.09 -0.06 0.03 -0.02 0.00 0.01 0.01 -0.01 0.00 17 7 0.00 0.02 0.00 -0.06 0.01 0.02 0.02 0.00 -0.01 18 6 0.09 0.07 0.00 -0.03 -0.04 0.00 0.02 0.03 0.00 19 6 -0.05 0.00 0.00 0.03 0.04 0.00 -0.02 -0.03 0.00 20 6 -0.01 -0.04 0.01 -0.04 0.01 0.00 0.02 -0.01 0.00 21 6 0.10 0.04 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 22 6 -0.02 0.12 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.04 -0.03 0.02 -0.03 0.03 0.01 0.01 -0.02 0.00 24 6 0.03 -0.05 -0.01 -0.01 -0.05 0.01 0.01 0.02 0.00 25 6 0.01 0.13 -0.01 0.01 0.04 -0.01 -0.01 -0.02 0.00 26 6 0.01 -0.01 0.00 -0.08 0.02 -0.01 -0.07 0.01 -0.02 27 6 0.00 0.01 0.01 0.00 -0.09 -0.07 -0.01 -0.14 -0.11 28 6 -0.01 0.00 0.00 0.10 0.05 0.07 0.17 0.11 0.13 29 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.12 0.03 -0.01 30 6 0.01 0.00 0.00 -0.02 -0.02 -0.02 -0.04 -0.06 -0.06 31 6 -0.01 0.01 0.00 0.08 -0.05 -0.01 0.13 -0.05 0.01 32 6 0.00 0.00 -0.01 -0.05 0.05 0.02 -0.12 0.07 0.02 33 8 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.06 -0.01 -0.03 34 1 0.10 0.18 0.00 0.13 -0.08 -0.01 -0.05 0.05 0.00 35 1 0.13 0.06 -0.01 0.38 -0.04 -0.03 -0.16 0.03 0.01 36 1 -0.01 0.11 0.00 0.27 -0.31 0.01 -0.13 0.16 -0.01 37 1 0.10 0.07 -0.01 -0.13 -0.07 0.02 0.07 0.04 -0.01 38 1 -0.01 0.15 -0.02 -0.02 0.13 -0.02 0.01 -0.05 0.01 39 1 -0.31 -0.17 0.01 0.11 0.04 0.00 -0.06 -0.02 0.00 40 1 -0.06 -0.13 0.01 0.04 -0.09 0.01 -0.03 0.06 -0.01 41 1 -0.17 0.04 -0.01 0.14 -0.09 0.02 -0.08 0.05 -0.01 42 1 -0.32 -0.20 0.01 0.12 0.06 0.00 -0.07 -0.03 0.00 43 1 0.03 -0.43 0.00 0.02 -0.10 -0.01 -0.01 0.03 0.00 44 1 0.15 -0.14 -0.05 0.12 -0.05 -0.05 -0.06 0.02 0.02 45 1 -0.07 -0.14 0.03 0.09 0.02 -0.04 -0.05 -0.02 0.02 46 1 0.05 -0.40 -0.01 0.03 -0.08 -0.01 -0.01 0.02 0.00 47 1 -0.03 0.01 -0.02 0.04 0.01 0.01 -0.13 0.00 -0.02 48 1 0.00 0.00 0.00 0.19 0.01 0.06 0.41 0.01 0.13 49 1 -0.01 -0.02 -0.02 0.07 0.15 0.14 0.17 0.31 0.29 50 1 0.02 -0.03 -0.02 -0.09 0.17 0.10 -0.06 0.22 0.15 51 1 0.01 -0.01 0.00 0.13 0.05 0.08 0.35 0.06 0.15 52 1 0.01 0.01 0.01 -0.11 -0.16 -0.15 -0.07 -0.10 -0.09 118 119 120 A A A Frequencies -- 1532.6680 1533.0799 1544.9627 Red. masses -- 3.4281 3.3158 2.1788 Frc consts -- 4.7447 4.5916 3.0641 IR Inten -- 9.0552 2.7209 28.1340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 2 6 -0.02 0.02 0.00 0.04 -0.01 0.00 -0.02 0.03 0.00 3 6 -0.02 -0.01 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 4 6 0.03 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.00 0.00 5 6 0.00 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 6 6 -0.03 0.01 0.00 -0.02 0.02 0.00 -0.03 -0.01 0.00 7 6 0.07 -0.03 0.01 -0.08 0.04 -0.01 -0.03 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 9 6 0.09 -0.05 -0.03 0.04 -0.02 -0.01 0.01 0.01 0.00 10 7 -0.06 0.02 -0.01 0.08 -0.02 0.01 0.01 0.00 0.00 11 6 0.09 -0.01 0.01 -0.14 0.01 -0.01 0.02 0.01 0.00 12 6 -0.08 -0.07 0.01 0.11 0.11 -0.01 0.00 -0.01 0.00 13 7 0.03 0.04 0.00 -0.05 -0.06 0.01 0.01 0.02 0.00 14 7 -0.02 -0.07 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 15 6 0.02 0.16 -0.02 0.02 0.10 -0.01 0.00 0.00 0.00 16 6 0.09 -0.10 -0.03 0.05 -0.07 -0.02 0.00 -0.01 0.00 17 7 -0.07 0.06 0.03 -0.03 0.03 0.01 0.00 0.00 0.00 18 6 -0.01 0.07 -0.01 0.02 -0.11 0.02 -0.01 0.01 0.00 19 6 -0.04 -0.12 0.01 0.06 0.20 -0.02 -0.01 -0.03 0.00 20 6 0.07 0.01 0.00 -0.12 -0.02 0.00 0.02 0.01 0.00 21 6 -0.01 0.05 -0.01 0.03 -0.07 0.01 -0.02 0.00 0.00 22 6 -0.07 -0.02 0.03 -0.05 0.00 0.02 0.00 0.00 0.00 23 6 0.06 -0.11 -0.02 0.04 -0.07 -0.01 0.00 -0.01 0.00 24 6 0.12 0.16 -0.05 0.08 0.11 -0.03 0.00 0.01 0.00 25 6 -0.10 -0.05 0.04 -0.06 -0.03 0.03 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 27 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.01 0.04 28 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.03 29 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.01 -0.03 30 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.06 -0.08 -0.04 31 6 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.08 0.15 0.09 32 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.06 -0.06 -0.07 33 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.05 -0.04 34 1 0.03 0.00 0.00 0.03 0.07 0.00 0.01 -0.03 0.00 35 1 0.10 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 36 1 0.06 -0.07 0.01 -0.01 0.04 0.00 0.01 -0.01 0.00 37 1 -0.07 -0.09 0.01 0.12 0.16 -0.02 -0.05 -0.06 0.01 38 1 0.05 0.18 -0.03 0.04 0.13 -0.02 0.00 0.03 0.00 39 1 -0.07 0.05 -0.01 0.10 -0.09 0.02 0.01 0.02 0.00 40 1 -0.06 0.32 -0.05 0.09 -0.53 0.08 -0.01 0.08 -0.01 41 1 -0.20 0.17 -0.03 0.31 -0.28 0.06 -0.03 0.04 -0.01 42 1 -0.05 0.04 -0.01 0.05 -0.08 0.01 0.03 0.03 0.00 43 1 -0.09 0.01 0.03 -0.06 -0.02 0.02 0.00 -0.01 0.00 44 1 -0.39 0.10 0.15 -0.25 0.06 0.10 -0.01 0.00 0.01 45 1 -0.45 -0.23 0.18 -0.30 -0.16 0.12 -0.02 -0.01 0.01 46 1 -0.13 0.03 0.05 -0.08 0.01 0.03 0.00 -0.01 0.00 47 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.06 0.00 0.02 48 1 -0.05 0.00 -0.01 0.04 0.00 0.01 0.33 -0.02 0.08 49 1 -0.02 -0.01 -0.02 0.02 0.00 0.01 0.14 0.01 0.05 50 1 -0.04 0.03 0.01 0.03 -0.03 -0.01 0.31 -0.33 -0.15 51 1 -0.05 0.01 -0.01 0.04 -0.01 0.01 0.29 -0.09 0.02 52 1 -0.04 -0.05 -0.05 0.03 0.04 0.04 0.33 0.38 0.39 121 122 123 A A A Frequencies -- 1569.9805 1578.0985 1623.6808 Red. masses -- 5.4210 6.1381 3.7743 Frc consts -- 7.8727 9.0064 5.8626 IR Inten -- 110.2873 26.3862 278.2045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.02 -0.05 0.00 0.03 -0.01 0.00 2 6 -0.05 -0.11 0.00 -0.16 0.05 0.01 -0.09 0.02 0.00 3 6 -0.11 0.01 0.01 -0.01 -0.08 -0.01 0.10 -0.01 -0.01 4 6 0.12 -0.06 0.00 0.08 0.15 0.01 -0.08 0.04 0.00 5 6 -0.08 0.10 0.00 -0.06 -0.05 0.00 0.07 -0.08 0.00 6 6 0.06 0.09 0.00 0.12 -0.09 -0.01 -0.08 0.05 0.01 7 6 0.29 0.07 0.01 0.34 0.03 0.01 0.05 0.01 0.00 8 7 -0.04 0.01 -0.01 -0.01 -0.02 -0.01 0.12 0.01 0.05 9 6 0.13 -0.29 -0.05 -0.16 0.28 0.05 0.02 -0.04 -0.01 10 7 -0.12 0.04 -0.01 -0.13 0.06 -0.02 -0.02 0.01 0.00 11 6 -0.04 -0.04 0.00 -0.03 -0.04 0.00 0.02 -0.01 0.00 12 6 -0.05 -0.01 0.00 -0.06 -0.03 0.00 -0.02 -0.01 0.00 13 7 -0.05 -0.07 0.01 -0.06 -0.06 0.00 -0.01 -0.01 0.00 14 7 0.02 0.08 -0.01 -0.01 -0.08 0.01 0.00 0.01 0.00 15 6 -0.02 0.05 0.01 0.01 -0.06 0.00 0.00 0.02 0.00 16 6 0.01 0.06 0.00 -0.01 -0.04 0.01 0.01 -0.01 -0.01 17 7 -0.11 0.08 0.04 0.12 -0.08 -0.04 -0.02 0.01 0.01 18 6 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 19 6 0.02 0.05 -0.01 0.02 0.06 -0.01 0.01 0.01 0.00 20 6 -0.08 -0.01 0.00 -0.09 -0.02 0.00 -0.03 0.00 0.00 21 6 0.11 0.05 0.00 0.13 0.06 0.00 0.03 0.01 0.00 22 6 0.03 -0.13 -0.01 -0.02 0.14 0.00 0.01 -0.03 0.00 23 6 -0.04 0.08 0.01 0.04 -0.08 -0.01 -0.02 0.02 0.01 24 6 -0.03 -0.05 0.01 0.03 0.05 -0.01 0.00 -0.01 0.00 25 6 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.02 0.00 26 6 0.01 0.01 0.01 -0.01 0.01 0.00 -0.16 -0.03 -0.07 27 6 0.02 0.00 0.01 0.01 0.01 0.01 0.00 -0.08 -0.06 28 6 0.03 0.00 0.01 0.01 -0.01 0.00 -0.10 0.12 0.06 29 6 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.09 -0.08 30 6 0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.09 0.15 0.15 31 6 -0.02 0.04 0.02 -0.01 0.02 0.01 -0.04 -0.08 -0.07 32 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.09 0.02 0.05 33 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.02 34 1 -0.04 -0.01 0.01 -0.05 -0.10 -0.01 0.02 -0.03 0.00 35 1 0.17 0.03 0.00 -0.07 -0.10 0.01 -0.19 -0.03 0.01 36 1 0.10 -0.18 0.01 -0.04 -0.11 0.01 -0.08 0.17 -0.02 37 1 0.24 0.29 -0.02 0.24 0.31 -0.03 0.04 0.06 -0.01 38 1 -0.10 -0.37 0.04 0.10 0.35 -0.05 -0.01 -0.06 0.01 39 1 -0.04 -0.06 0.01 -0.02 -0.05 0.01 0.02 0.01 0.00 40 1 0.03 -0.18 0.03 0.03 -0.18 0.03 0.01 -0.02 0.00 41 1 0.04 -0.09 0.02 0.03 -0.10 0.02 0.02 -0.03 0.00 42 1 -0.18 -0.13 0.01 -0.20 -0.13 0.01 -0.04 -0.03 0.00 43 1 0.00 0.23 0.00 0.01 -0.23 0.00 0.00 0.05 0.00 44 1 0.10 0.02 -0.04 -0.09 -0.03 0.03 0.03 0.00 -0.01 45 1 0.16 0.09 -0.06 -0.15 -0.07 0.06 0.02 0.00 -0.01 46 1 0.03 0.06 -0.01 -0.02 -0.04 0.01 0.00 -0.02 0.00 47 1 0.02 0.02 0.00 0.04 -0.01 0.03 0.15 -0.08 0.02 48 1 0.09 0.01 0.03 0.03 0.00 0.01 0.06 -0.12 -0.07 49 1 0.05 0.02 0.03 0.02 0.01 0.01 -0.14 -0.27 -0.25 50 1 0.07 -0.07 -0.03 0.03 -0.03 -0.02 -0.10 -0.02 -0.04 51 1 0.06 -0.02 0.00 0.01 -0.01 0.00 -0.16 0.03 -0.02 52 1 0.04 0.04 0.04 0.03 0.03 0.03 0.36 0.37 0.39 124 125 126 A A A Frequencies -- 1635.0467 1635.6846 1640.0787 Red. masses -- 5.9012 5.9977 5.4227 Frc consts -- 9.2950 9.4545 8.5940 IR Inten -- 2.1609 1.0199 44.4533 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.00 0.02 0.00 0.00 0.00 0.14 0.00 2 6 0.03 -0.10 0.00 -0.03 0.02 0.00 0.12 -0.14 -0.01 3 6 -0.02 0.04 0.00 0.07 0.00 0.00 -0.14 0.05 0.01 4 6 0.01 -0.10 0.00 -0.05 0.01 0.00 0.09 -0.12 0.00 5 6 -0.06 0.13 0.00 0.04 -0.04 0.00 -0.15 0.22 0.01 6 6 0.01 -0.10 0.00 -0.05 0.01 0.00 0.10 -0.19 -0.01 7 6 -0.02 0.02 0.00 -0.03 0.00 0.00 -0.05 0.01 0.00 8 7 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.04 0.11 0.01 10 7 -0.01 -0.01 0.00 -0.04 -0.01 0.00 0.01 -0.01 0.00 11 6 0.09 -0.04 0.01 0.30 -0.11 0.03 0.00 -0.02 0.00 12 6 0.00 0.11 -0.02 -0.03 0.26 -0.04 0.03 0.06 -0.01 13 7 -0.01 -0.03 0.00 -0.04 -0.07 0.01 0.00 -0.01 0.00 14 7 -0.03 -0.07 0.01 0.01 0.02 0.00 0.01 0.03 0.00 15 6 0.20 0.10 -0.08 -0.06 -0.03 0.02 -0.11 -0.13 0.05 16 6 -0.23 0.15 0.08 0.07 -0.05 -0.03 0.11 -0.07 -0.04 17 7 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 18 6 -0.05 0.03 -0.01 -0.19 0.04 -0.02 0.02 0.03 0.00 19 6 0.03 -0.08 0.01 0.11 -0.19 0.03 -0.01 -0.05 0.01 20 6 -0.07 0.06 -0.01 -0.25 0.17 -0.04 0.01 0.02 0.00 21 6 0.02 -0.06 0.01 0.11 -0.12 0.02 -0.04 -0.05 0.00 22 6 -0.14 0.03 0.05 0.04 -0.01 -0.02 0.07 0.07 -0.03 23 6 0.24 -0.10 -0.09 -0.08 0.03 0.03 -0.11 0.01 0.04 24 6 -0.18 -0.01 0.07 0.06 0.00 -0.02 0.11 0.04 -0.05 25 6 0.12 -0.12 -0.05 -0.04 0.04 0.01 -0.07 0.02 0.03 26 6 -0.01 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 27 6 -0.01 -0.03 -0.02 0.01 0.03 0.02 -0.03 -0.06 -0.06 28 6 -0.01 0.03 0.02 0.01 -0.03 -0.02 0.00 0.07 0.05 29 6 -0.03 -0.02 -0.02 0.03 0.02 0.03 -0.07 -0.05 -0.06 30 6 0.03 0.04 0.04 -0.03 -0.04 -0.04 0.07 0.09 0.09 31 6 -0.01 -0.02 -0.02 0.02 0.02 0.02 -0.03 -0.03 -0.04 32 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.07 0.01 0.03 33 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 34 1 -0.11 -0.16 0.01 0.01 -0.02 0.00 -0.15 -0.15 0.01 35 1 0.03 0.05 0.00 -0.12 -0.02 0.01 0.22 0.08 -0.01 36 1 0.15 -0.21 0.01 -0.04 0.09 -0.01 0.24 -0.39 0.02 37 1 0.05 0.06 -0.01 0.15 0.19 -0.03 0.00 0.00 0.01 38 1 0.05 0.24 -0.04 -0.02 -0.07 0.01 -0.02 -0.04 0.00 39 1 0.01 0.07 -0.01 0.09 0.23 -0.03 -0.04 0.00 0.00 40 1 0.03 0.11 -0.01 0.11 0.27 -0.03 -0.01 0.06 -0.01 41 1 0.13 -0.05 0.01 0.40 -0.19 0.05 0.03 0.01 0.00 42 1 0.05 -0.05 0.01 0.07 -0.17 0.03 0.07 0.01 0.00 43 1 -0.15 -0.06 0.06 0.05 0.03 -0.02 0.10 -0.08 -0.03 44 1 -0.33 0.19 0.12 0.11 -0.06 -0.04 0.14 -0.12 -0.05 45 1 0.13 0.22 -0.06 -0.04 -0.07 0.02 -0.12 -0.13 0.05 46 1 0.11 0.18 -0.05 -0.04 -0.06 0.02 -0.07 -0.05 0.03 47 1 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.03 0.02 -0.03 48 1 0.04 -0.03 -0.01 -0.05 0.03 0.01 0.11 -0.07 -0.02 49 1 -0.03 -0.07 -0.06 0.03 0.07 0.07 -0.06 -0.15 -0.13 50 1 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.05 -0.03 -0.04 51 1 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.11 0.02 -0.02 52 1 0.08 0.09 0.09 -0.09 -0.10 -0.10 0.18 0.18 0.19 127 128 129 A A A Frequencies -- 1647.3849 1676.4556 1676.6153 Red. masses -- 5.9671 6.6062 6.4906 Frc consts -- 9.5412 10.9392 10.7498 IR Inten -- 139.0612 16.4863 89.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.27 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.19 -0.17 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 3 6 0.27 0.08 -0.01 -0.02 -0.01 0.00 0.02 -0.01 0.00 4 6 -0.17 -0.16 -0.01 -0.01 0.02 0.00 0.03 -0.01 0.00 5 6 0.04 0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 -0.17 -0.17 0.01 0.03 -0.01 0.00 0.02 -0.03 0.00 7 6 0.08 0.06 0.00 0.12 -0.03 0.01 -0.02 0.01 0.00 8 7 0.02 0.02 0.01 0.12 0.02 0.05 -0.19 -0.04 -0.09 9 6 0.03 0.05 -0.01 -0.05 0.04 0.02 -0.09 0.08 0.03 10 7 0.00 0.00 0.00 -0.04 0.03 -0.01 0.01 0.00 0.00 11 6 -0.06 0.01 -0.01 -0.19 -0.09 0.00 0.03 0.02 0.00 12 6 -0.04 -0.07 0.01 0.18 0.23 -0.02 -0.03 -0.04 0.00 13 7 0.01 0.00 0.00 -0.07 -0.05 0.00 0.01 0.01 0.00 14 7 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 15 6 -0.01 0.00 0.00 0.04 0.16 -0.02 0.07 0.27 -0.04 16 6 0.03 -0.05 -0.01 0.02 -0.12 0.00 0.04 -0.20 -0.01 17 7 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.04 -0.01 -0.02 18 6 0.03 -0.02 0.00 0.21 0.15 -0.01 -0.04 -0.03 0.00 19 6 -0.01 0.05 -0.01 -0.07 -0.15 0.02 0.01 0.03 0.00 20 6 0.02 -0.04 0.01 0.10 0.04 0.00 -0.02 -0.01 0.00 21 6 0.02 0.05 -0.01 -0.20 -0.16 0.01 0.03 0.03 0.00 22 6 0.01 -0.02 -0.01 -0.01 -0.14 0.01 -0.01 -0.24 0.01 23 6 -0.03 0.02 0.01 -0.01 0.06 0.00 -0.02 0.10 0.00 24 6 0.02 -0.01 -0.01 -0.04 -0.08 0.02 -0.07 -0.14 0.03 25 6 -0.02 0.05 0.01 0.00 0.14 0.00 0.00 0.25 -0.01 26 6 -0.01 -0.02 -0.02 -0.16 -0.03 -0.07 0.26 0.05 0.12 27 6 0.04 0.04 0.05 0.01 0.05 0.04 -0.05 -0.07 -0.07 28 6 -0.02 -0.04 -0.04 0.02 -0.07 -0.04 0.00 0.09 0.07 29 6 0.07 0.03 0.04 -0.02 0.03 0.02 -0.01 -0.04 -0.03 30 6 -0.06 -0.06 -0.06 0.00 -0.04 -0.03 0.01 0.06 0.05 31 6 0.03 0.01 0.02 -0.05 0.05 0.02 0.05 -0.07 -0.04 32 6 -0.07 -0.01 -0.03 0.05 -0.03 -0.01 -0.04 0.04 0.02 33 8 0.01 0.01 0.01 0.00 0.02 0.02 -0.01 -0.03 -0.02 34 1 -0.19 -0.46 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.00 35 1 -0.41 0.02 0.02 0.00 -0.01 0.00 -0.03 -0.01 0.00 36 1 0.13 -0.04 0.00 -0.01 -0.01 -0.01 0.01 -0.04 0.03 37 1 0.02 0.01 -0.01 0.15 0.25 -0.03 -0.03 -0.04 0.01 38 1 -0.01 0.02 0.00 0.06 0.14 -0.03 0.10 0.26 -0.05 39 1 0.00 -0.04 0.01 -0.26 -0.13 0.00 0.05 0.02 0.00 40 1 -0.01 -0.08 0.01 -0.09 0.15 -0.03 0.02 -0.03 0.00 41 1 -0.07 0.01 -0.01 0.00 0.11 -0.02 0.00 -0.02 0.00 42 1 -0.07 0.00 0.00 0.27 0.11 0.00 -0.05 -0.02 0.00 43 1 0.01 0.02 -0.01 -0.04 0.16 0.01 -0.07 0.27 0.02 44 1 0.05 -0.02 -0.02 0.05 0.03 -0.02 0.08 0.06 -0.03 45 1 0.00 -0.03 0.00 0.09 0.01 -0.03 0.15 0.01 -0.06 46 1 -0.01 -0.06 0.01 0.02 -0.16 -0.01 0.04 -0.28 -0.01 47 1 0.03 -0.01 -0.02 0.21 -0.08 0.02 -0.35 0.13 -0.03 48 1 -0.10 0.04 0.00 -0.01 0.03 0.02 0.06 -0.04 -0.02 49 1 0.03 0.10 0.09 0.04 0.02 0.02 -0.05 -0.04 -0.05 50 1 0.03 0.03 0.03 0.04 -0.05 -0.03 -0.05 0.06 0.03 51 1 0.09 -0.01 0.02 -0.05 -0.03 -0.03 0.03 0.04 0.04 52 1 -0.11 -0.11 -0.12 -0.09 -0.13 -0.12 0.11 0.16 0.15 130 131 132 A A A Frequencies -- 1679.0482 1683.5396 3055.5693 Red. masses -- 5.3160 5.7393 1.0872 Frc consts -- 8.8300 9.5843 5.9809 IR Inten -- 12.6998 218.0304 44.9205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 2 6 0.06 -0.02 0.00 -0.10 0.02 0.00 0.00 0.00 0.00 3 6 -0.04 0.02 0.00 0.13 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.03 0.00 0.07 -0.06 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.00 -0.09 0.03 0.01 0.00 0.00 0.00 7 6 -0.08 0.02 -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 8 7 0.14 0.02 0.06 -0.12 -0.03 -0.06 0.00 0.00 0.00 9 6 -0.04 0.04 0.01 0.05 -0.04 -0.02 0.00 0.00 0.00 10 7 0.02 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 11 6 0.10 0.05 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 12 6 -0.09 -0.12 0.01 0.05 0.07 -0.01 0.00 0.00 0.00 13 7 0.04 0.03 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 14 7 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 15 6 0.02 0.09 -0.01 -0.02 -0.08 0.01 0.00 0.00 0.00 16 6 0.01 -0.08 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 17 7 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 18 6 -0.11 -0.08 0.00 0.07 0.05 0.00 0.00 0.00 0.00 19 6 0.04 0.08 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 20 6 -0.05 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.00 21 6 0.10 0.08 -0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 22 6 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.00 0.00 23 6 -0.01 0.04 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 24 6 -0.03 -0.05 0.01 0.02 0.04 -0.01 0.00 0.00 0.00 25 6 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 26 6 -0.14 -0.04 -0.08 0.24 0.03 0.10 0.01 -0.07 -0.05 27 6 -0.10 0.07 0.02 -0.20 -0.01 -0.07 0.00 0.00 0.00 28 6 0.18 -0.13 -0.04 0.22 -0.03 0.05 0.00 0.00 0.00 29 6 -0.16 0.05 -0.01 -0.21 0.01 -0.06 0.00 0.00 0.00 30 6 0.07 -0.04 0.00 0.10 0.04 0.06 0.00 0.00 0.00 31 6 -0.15 0.11 0.04 -0.11 0.04 0.00 0.00 0.00 0.00 32 6 0.21 -0.06 0.02 0.20 -0.01 0.05 0.00 0.00 0.00 33 8 -0.02 0.04 0.02 -0.04 0.01 -0.01 0.00 0.00 0.00 34 1 -0.02 0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 35 1 0.06 0.03 -0.01 -0.20 -0.03 0.01 0.00 0.00 0.00 36 1 0.02 -0.04 -0.01 -0.05 0.13 0.01 -0.02 -0.01 0.00 37 1 -0.09 -0.14 0.01 0.06 0.10 -0.01 0.00 0.00 0.00 38 1 0.04 0.10 -0.02 -0.04 -0.09 0.02 0.00 0.00 0.00 39 1 0.14 0.07 0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 40 1 0.05 -0.07 0.01 -0.03 0.04 -0.01 0.00 0.00 0.00 41 1 0.00 -0.06 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 42 1 -0.14 -0.05 0.00 0.08 0.03 0.00 0.00 0.00 0.00 43 1 -0.02 0.10 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 44 1 0.03 0.02 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 45 1 0.05 0.00 -0.02 -0.04 0.00 0.02 0.00 0.00 0.00 46 1 0.01 -0.10 0.00 -0.01 0.09 0.00 0.00 0.00 0.00 47 1 0.16 -0.08 0.00 -0.36 0.10 -0.05 -0.05 0.80 0.59 48 1 0.15 0.04 0.07 0.25 -0.02 0.07 0.00 0.00 0.00 49 1 0.08 -0.05 -0.01 0.03 -0.11 -0.07 0.00 0.00 0.00 50 1 0.05 -0.16 -0.11 -0.01 -0.10 -0.08 0.00 0.00 0.00 51 1 -0.26 -0.04 -0.11 -0.25 0.00 -0.08 0.01 -0.02 -0.01 52 1 -0.26 -0.34 -0.33 -0.20 -0.21 -0.22 0.05 -0.02 0.00 133 134 135 A A A Frequencies -- 3174.7351 3183.4409 3183.7379 Red. masses -- 1.0882 1.0856 1.0856 Frc consts -- 6.4623 6.4821 6.4832 IR Inten -- 5.2861 0.2449 0.4413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 22 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.13 0.02 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.54 -0.02 -0.03 41 1 0.00 0.00 0.00 0.00 0.01 0.00 0.34 0.58 -0.06 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.41 0.07 43 1 0.00 0.00 0.00 -0.47 -0.04 0.18 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.26 0.61 -0.12 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.27 -0.43 -0.09 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.14 -0.01 0.05 0.00 0.00 0.00 47 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.11 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.21 0.10 0.14 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.11 -0.77 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3189.0491 3193.4092 3193.7649 Red. masses -- 1.0878 1.0901 1.0900 Frc consts -- 6.5181 6.5495 6.5507 IR Inten -- 42.3423 10.3554 9.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.01 22 6 0.00 0.00 0.00 -0.06 -0.01 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.07 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.22 -0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.03 0.03 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.09 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.58 0.10 43 1 0.00 0.00 0.00 0.63 0.06 -0.25 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.03 -0.05 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.35 -0.56 -0.12 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.24 -0.02 0.10 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.79 -0.40 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.21 -0.09 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 -0.17 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.13 0.08 0.02 0.00 0.00 0.00 0.01 0.00 0.00 139 140 141 A A A Frequencies -- 3195.0943 3197.8965 3200.9605 Red. masses -- 1.0887 1.0892 1.0719 Frc consts -- 6.5483 6.5625 6.4709 IR Inten -- 15.1540 39.7322 526.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 -0.08 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.01 0.01 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.01 0.15 0.01 -0.07 0.95 0.07 -0.02 0.24 0.02 36 1 0.82 0.52 -0.02 -0.15 -0.10 0.00 0.09 0.06 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 42 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 43 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 45 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 1 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 0.04 0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 49 1 0.03 -0.02 0.00 0.04 -0.02 0.00 -0.12 0.06 0.01 50 1 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.08 0.04 0.05 51 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 -0.02 52 1 0.12 -0.07 -0.02 0.18 -0.11 -0.03 -0.81 0.48 0.12 142 143 144 A A A Frequencies -- 3205.1021 3205.3928 3211.6456 Red. masses -- 1.0948 1.0949 1.0933 Frc consts -- 6.6264 6.6279 6.6441 IR Inten -- 34.1482 26.1559 15.1696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.03 -0.05 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 0.00 0.00 22 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 -0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.04 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.03 0.00 -0.20 0.33 -0.06 0.00 0.00 0.00 40 1 0.03 0.00 0.00 0.28 0.01 0.01 0.00 0.00 0.00 41 1 0.03 0.06 -0.01 0.34 0.59 -0.06 0.00 0.00 0.00 42 1 -0.02 0.04 -0.01 -0.27 0.45 -0.08 0.00 0.00 0.00 43 1 0.47 0.04 -0.18 -0.04 0.00 0.02 0.00 0.00 0.00 44 1 0.27 0.63 -0.12 -0.02 -0.06 0.01 0.00 0.00 0.00 45 1 -0.16 0.25 0.06 0.01 -0.02 0.00 0.00 0.00 0.00 46 1 0.36 0.03 -0.14 -0.03 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.39 0.28 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.08 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.30 0.43 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 0.11 52 1 -0.03 0.02 0.00 0.03 -0.02 0.00 0.06 -0.04 -0.01 145 146 147 A A A Frequencies -- 3216.1088 3216.2128 3218.5237 Red. masses -- 1.0957 1.0958 1.0958 Frc consts -- 6.6776 6.6781 6.6877 IR Inten -- 13.2200 20.8562 22.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.02 0.00 0.04 -0.06 0.01 0.00 0.00 0.00 19 6 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 25 6 -0.07 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.14 0.23 -0.04 -0.42 0.70 -0.12 0.00 -0.01 0.00 40 1 -0.13 -0.01 -0.01 -0.40 -0.02 -0.02 0.01 0.00 0.00 41 1 -0.03 -0.06 0.01 -0.10 -0.18 0.02 0.00 0.00 0.00 42 1 0.02 -0.03 0.01 0.06 -0.09 0.02 0.00 0.00 0.00 43 1 -0.10 -0.01 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 44 1 -0.08 -0.19 0.04 0.03 0.06 -0.01 0.00 0.00 0.00 45 1 0.21 -0.34 -0.07 -0.07 0.11 0.02 0.00 0.00 0.00 46 1 0.76 0.06 -0.30 -0.25 -0.02 0.10 0.01 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.00 0.01 0.01 -0.08 0.67 0.48 49 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.34 0.17 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.14 -0.20 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.05 52 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 148 149 150 A A A Frequencies -- 3246.5073 3676.4685 3680.5409 Red. masses -- 1.0915 1.0800 1.0801 Frc consts -- 6.7778 8.6009 8.6204 IR Inten -- 6.7418 36.4314 38.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 14 7 0.00 0.00 0.00 -0.06 0.02 0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.89 -0.45 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 -0.59 0.19 38 1 0.00 0.00 0.00 0.84 -0.29 -0.44 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Molecular mass: 429.15896 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99987 0.01625 0.00095 Y -0.01625 0.99987 -0.00067 Z -0.00096 0.00066 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00452 0.00391 0.00213 Rotational constants (GHZ): 0.09414 0.08150 0.04436 Zero-point vibrational energy 1062829.0 (Joules/Mol) 254.02222 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.65 33.56 35.65 39.47 43.55 (Kelvin) 55.66 100.37 106.20 141.79 214.23 221.70 255.32 273.34 307.70 310.81 331.56 373.57 374.65 406.04 447.95 466.25 480.63 497.41 508.89 566.72 625.23 634.51 636.83 645.15 655.25 669.34 715.46 739.63 789.30 798.48 819.33 826.25 835.58 842.79 849.56 851.86 867.02 888.46 906.98 910.43 993.10 1015.40 1050.38 1062.77 1065.71 1079.39 1089.94 1090.78 1107.60 1114.17 1114.33 1148.25 1171.21 1205.49 1238.51 1238.90 1241.25 1251.72 1257.12 1264.80 1306.45 1309.27 1312.50 1345.06 1345.45 1350.06 1362.74 1377.31 1406.85 1406.92 1421.59 1439.05 1449.77 1459.20 1470.51 1490.38 1493.10 1522.98 1589.86 1622.11 1643.63 1643.97 1648.63 1692.66 1693.18 1702.25 1736.20 1762.33 1791.82 1807.60 1809.99 1825.60 1848.88 1862.17 1885.41 1892.24 1922.35 1925.64 1942.91 1962.99 1980.07 1995.71 2015.21 2029.10 2056.69 2070.13 2093.69 2108.79 2132.85 2142.76 2161.69 2172.92 2205.16 2205.76 2222.85 2258.85 2270.53 2336.11 2352.46 2353.38 2359.70 2370.22 2412.04 2412.27 2415.77 2422.23 4396.28 4567.73 4580.26 4580.68 4588.32 4594.60 4595.11 4597.02 4601.05 4605.46 4611.42 4611.84 4620.84 4627.26 4627.41 4630.73 4670.99 5289.61 5295.47 Zero-point correction= 0.404810 (Hartree/Particle) Thermal correction to Energy= 0.429776 Thermal correction to Enthalpy= 0.430720 Thermal correction to Gibbs Free Energy= 0.346474 Sum of electronic and zero-point Energies= -1388.977829 Sum of electronic and thermal Energies= -1388.952863 Sum of electronic and thermal Enthalpies= -1388.951919 Sum of electronic and thermal Free Energies= -1389.036165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 269.688 101.332 177.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.060 Rotational 0.889 2.981 38.088 Vibrational 267.911 95.371 95.162 Vibration 1 0.593 1.986 6.862 Vibration 2 0.593 1.985 6.329 Vibration 3 0.593 1.985 6.209 Vibration 4 0.593 1.984 6.007 Vibration 5 0.594 1.984 5.812 Vibration 6 0.594 1.981 5.325 Vibration 7 0.598 1.969 4.160 Vibration 8 0.599 1.966 4.049 Vibration 9 0.604 1.950 3.483 Vibration 10 0.618 1.904 2.686 Vibration 11 0.620 1.898 2.621 Vibration 12 0.628 1.870 2.355 Vibration 13 0.633 1.854 2.228 Vibration 14 0.644 1.820 2.010 Vibration 15 0.645 1.817 1.992 Vibration 16 0.652 1.794 1.875 Vibration 17 0.668 1.746 1.664 Vibration 18 0.668 1.745 1.659 Vibration 19 0.681 1.707 1.520 Vibration 20 0.700 1.652 1.355 Vibration 21 0.709 1.627 1.290 Vibration 22 0.716 1.607 1.240 Vibration 23 0.724 1.584 1.186 Vibration 24 0.730 1.568 1.150 Vibration 25 0.761 1.483 0.985 Vibration 26 0.795 1.395 0.844 Vibration 27 0.801 1.381 0.823 Vibration 28 0.802 1.377 0.818 Vibration 29 0.807 1.364 0.801 Vibration 30 0.814 1.349 0.780 Vibration 31 0.823 1.327 0.751 Vibration 32 0.853 1.256 0.665 Vibration 33 0.869 1.219 0.624 Vibration 34 0.904 1.143 0.547 Vibration 35 0.910 1.129 0.534 Vibration 36 0.926 1.097 0.505 Vibration 37 0.931 1.087 0.496 Vibration 38 0.937 1.073 0.484 Vibration 39 0.943 1.062 0.475 Vibration 40 0.948 1.052 0.466 Vibration 41 0.950 1.049 0.463 Vibration 42 0.961 1.026 0.445 Vibration 43 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.429767-159 -159.366767 -366.955541 Total V=0 0.680133D+27 26.832594 61.784330 Vib (Bot) 0.261413-175 -175.582672 -404.294044 Vib (Bot) 1 0.116187D+02 1.065156 2.452613 Vib (Bot) 2 0.888022D+01 0.948424 2.183826 Vib (Bot) 3 0.835889D+01 0.922148 2.123325 Vib (Bot) 4 0.754856D+01 0.877864 2.021357 Vib (Bot) 5 0.683929D+01 0.835011 1.922685 Vib (Bot) 6 0.534859D+01 0.728239 1.676832 Vib (Bot) 7 0.295656D+01 0.470786 1.084026 Vib (Bot) 8 0.279273D+01 0.446029 1.027019 Vib (Bot) 9 0.208302D+01 0.318694 0.733821 Vib (Bot) 10 0.136222D+01 0.134247 0.309116 Vib (Bot) 11 0.131437D+01 0.118719 0.273361 Vib (Bot) 12 0.113281D+01 0.054157 0.124700 Vib (Bot) 13 0.105347D+01 0.022622 0.052090 Vib (Bot) 14 0.927274D+00 -0.032792 -0.075506 Vib (Bot) 15 0.917174D+00 -0.037548 -0.086458 Vib (Bot) 16 0.854505D+00 -0.068285 -0.157233 Vib (Bot) 17 0.748198D+00 -0.125984 -0.290088 Vib (Bot) 18 0.745756D+00 -0.127403 -0.293357 Vib (Bot) 19 0.680475D+00 -0.167188 -0.384965 Vib (Bot) 20 0.606869D+00 -0.216905 -0.499442 Vib (Bot) 21 0.578665D+00 -0.237573 -0.547031 Vib (Bot) 22 0.557921D+00 -0.253427 -0.583538 Vib (Bot) 23 0.535145D+00 -0.271529 -0.625218 Vib (Bot) 24 0.520375D+00 -0.283684 -0.653206 Vib (Bot) 25 0.454515D+00 -0.342451 -0.788523 Vib (Bot) 26 0.399529D+00 -0.398452 -0.917469 Vib (Bot) 27 0.391681D+00 -0.407067 -0.937307 Vib (Bot) 28 0.389747D+00 -0.409217 -0.942257 Vib (Bot) 29 0.382936D+00 -0.416873 -0.959886 Vib (Bot) 30 0.374883D+00 -0.426104 -0.981141 Vib (Bot) 31 0.364032D+00 -0.438861 -1.010514 Vib (Bot) 32 0.331313D+00 -0.479761 -1.104691 Vib (Bot) 33 0.315697D+00 -0.500729 -1.152972 Vib (Bot) 34 0.286454D+00 -0.542945 -1.250178 Vib (Bot) 35 0.281423D+00 -0.550640 -1.267895 Vib (Bot) 36 0.270407D+00 -0.567982 -1.307827 Vib (Bot) 37 0.266868D+00 -0.573703 -1.321000 Vib (Bot) 38 0.262187D+00 -0.581389 -1.338698 Vib (Bot) 39 0.258636D+00 -0.587312 -1.352335 Vib (Bot) 40 0.255357D+00 -0.592852 -1.365093 Vib (Bot) 41 0.254250D+00 -0.594739 -1.369437 Vib (Bot) 42 0.247122D+00 -0.607089 -1.397874 Vib (Bot) 43 0.237444D+00 -0.624439 -1.437823 Vib (V=0) 0.413702D+11 10.616688 24.445827 Vib (V=0) 1 0.121294D+02 1.083840 2.495634 Vib (V=0) 2 0.939428D+01 0.972864 2.240101 Vib (V=0) 3 0.887383D+01 0.948111 2.183106 Vib (V=0) 4 0.806510D+01 0.906610 2.087546 Vib (V=0) 5 0.735755D+01 0.866733 1.995727 Vib (V=0) 6 0.587191D+01 0.768779 1.770179 Vib (V=0) 7 0.349854D+01 0.543887 1.252345 Vib (V=0) 8 0.333713D+01 0.523374 1.205112 Vib (V=0) 9 0.264219D+01 0.421964 0.971609 Vib (V=0) 10 0.195108D+01 0.290276 0.668385 Vib (V=0) 11 0.190626D+01 0.280183 0.645146 Vib (V=0) 12 0.173825D+01 0.240112 0.552877 Vib (V=0) 13 0.166610D+01 0.221702 0.510488 Vib (V=0) 14 0.155349D+01 0.191308 0.440503 Vib (V=0) 15 0.154461D+01 0.188819 0.434771 Vib (V=0) 16 0.149004D+01 0.173198 0.398803 Vib (V=0) 17 0.139989D+01 0.146094 0.336393 Vib (V=0) 18 0.139786D+01 0.145464 0.334942 Vib (V=0) 19 0.134442D+01 0.128535 0.295963 Vib (V=0) 20 0.128631D+01 0.109347 0.251781 Vib (V=0) 21 0.126476D+01 0.102007 0.234880 Vib (V=0) 22 0.124918D+01 0.096626 0.222490 Vib (V=0) 23 0.123238D+01 0.090745 0.208947 Vib (V=0) 24 0.122166D+01 0.086950 0.200209 Vib (V=0) 25 0.117571D+01 0.070300 0.161872 Vib (V=0) 26 0.114002D+01 0.056912 0.131044 Vib (V=0) 27 0.113515D+01 0.055053 0.126764 Vib (V=0) 28 0.113396D+01 0.054597 0.125714 Vib (V=0) 29 0.112979D+01 0.052999 0.122035 Vib (V=0) 30 0.112493D+01 0.051125 0.117721 Vib (V=0) 31 0.111848D+01 0.048629 0.111972 Vib (V=0) 32 0.109981D+01 0.041317 0.095135 Vib (V=0) 33 0.109132D+01 0.037954 0.087392 Vib (V=0) 34 0.107624D+01 0.031910 0.073476 Vib (V=0) 35 0.107376D+01 0.030907 0.071165 Vib (V=0) 36 0.106844D+01 0.028749 0.066196 Vib (V=0) 37 0.106676D+01 0.028067 0.064628 Vib (V=0) 38 0.106457D+01 0.027175 0.062573 Vib (V=0) 39 0.106293D+01 0.026505 0.061031 Vib (V=0) 40 0.106143D+01 0.025893 0.059620 Vib (V=0) 41 0.106093D+01 0.025687 0.059146 Vib (V=0) 42 0.105774D+01 0.024377 0.056131 Vib (V=0) 43 0.105352D+01 0.022641 0.052133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.349448D+09 8.543382 19.671865 Rotational 0.470460D+08 7.672523 17.666637 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004036 -0.000000437 0.000010713 2 6 -0.000001731 0.000003416 -0.000007680 3 6 0.000006812 -0.000000515 0.000000819 4 6 0.000000600 -0.000003562 0.000006681 5 6 -0.000002712 0.000000077 -0.000005949 6 6 0.000004556 0.000000074 -0.000004713 7 6 -0.000002828 -0.000001579 -0.000007859 8 7 0.000001657 0.000003231 -0.000003468 9 6 0.000000693 -0.000003947 0.000001421 10 7 0.000006301 -0.000001223 -0.000000453 11 6 -0.000003882 0.000000055 0.000004267 12 6 0.000000176 -0.000000670 -0.000001549 13 7 -0.000005586 0.000008957 0.000004222 14 7 0.000000377 0.000000332 -0.000001183 15 6 0.000001385 -0.000000794 -0.000000708 16 6 -0.000001787 -0.000001240 0.000004913 17 7 -0.000001246 0.000004137 -0.000002499 18 6 0.000000257 -0.000000384 -0.000001321 19 6 0.000000148 0.000001849 0.000000637 20 6 -0.000001292 0.000000613 -0.000000936 21 6 -0.000000562 0.000002033 0.000000434 22 6 0.000000702 -0.000000913 0.000000521 23 6 0.000001304 -0.000000838 -0.000000027 24 6 0.000000317 -0.000000980 0.000001410 25 6 0.000000706 -0.000000712 -0.000001723 26 6 -0.000001533 -0.000000983 0.000002171 27 6 -0.000001271 -0.000000812 -0.000000191 28 6 0.000002417 0.000000782 -0.000001404 29 6 0.000001330 0.000001211 0.000000587 30 6 -0.000000575 -0.000000965 0.000001104 31 6 -0.000000795 -0.000000104 -0.000000635 32 6 0.000001666 0.000000179 0.000000884 33 8 -0.000000744 -0.000002139 0.000003673 34 1 0.000000240 -0.000000242 -0.000001903 35 1 -0.000001489 0.000000695 -0.000000353 36 1 -0.000000433 -0.000000088 -0.000000388 37 1 0.000002676 -0.000004743 -0.000000552 38 1 0.000001726 -0.000000721 0.000000883 39 1 0.000000216 0.000000757 -0.000000493 40 1 -0.000000369 0.000001058 -0.000000259 41 1 -0.000000606 0.000001129 -0.000000235 42 1 -0.000000334 0.000000968 -0.000000060 43 1 0.000000597 -0.000000991 0.000000538 44 1 0.000000285 -0.000000935 -0.000000098 45 1 0.000000267 -0.000000570 -0.000000317 46 1 0.000000190 -0.000000313 -0.000000609 47 1 0.000000799 0.000000598 0.000000831 48 1 -0.000000488 -0.000000012 0.000000747 49 1 -0.000000085 -0.000000140 0.000000622 50 1 0.000000234 -0.000000300 0.000000313 51 1 -0.000000031 -0.000000361 -0.000000024 52 1 -0.000004217 0.000000062 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010713 RMS 0.000002429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008201 RMS 0.000001302 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00131 0.00300 0.00391 0.00393 0.00913 Eigenvalues --- 0.01179 0.01312 0.01315 0.01345 0.01543 Eigenvalues --- 0.01627 0.01653 0.01655 0.01681 0.01707 Eigenvalues --- 0.01708 0.01786 0.01849 0.01930 0.01935 Eigenvalues --- 0.01986 0.02032 0.02064 0.02073 0.02158 Eigenvalues --- 0.02165 0.02206 0.02239 0.02349 0.02384 Eigenvalues --- 0.02388 0.02397 0.02399 0.02470 0.02677 Eigenvalues --- 0.02792 0.02793 0.02841 0.02880 0.03021 Eigenvalues --- 0.03024 0.03109 0.03621 0.03732 0.03733 Eigenvalues --- 0.04529 0.04545 0.04566 0.08015 0.10030 Eigenvalues --- 0.10087 0.10643 0.10650 0.10785 0.10942 Eigenvalues --- 0.10944 0.11299 0.11325 0.11824 0.12138 Eigenvalues --- 0.12148 0.12246 0.12365 0.12384 0.12385 Eigenvalues --- 0.12403 0.13425 0.16354 0.16369 0.18042 Eigenvalues --- 0.18214 0.18418 0.18735 0.19005 0.19163 Eigenvalues --- 0.19295 0.19306 0.19457 0.19464 0.19489 Eigenvalues --- 0.20074 0.20585 0.20904 0.21576 0.22047 Eigenvalues --- 0.22532 0.22953 0.23418 0.24289 0.25018 Eigenvalues --- 0.25607 0.25975 0.26995 0.27023 0.28641 Eigenvalues --- 0.30279 0.31571 0.32388 0.32526 0.33257 Eigenvalues --- 0.33701 0.34050 0.34988 0.35688 0.35768 Eigenvalues --- 0.35811 0.35836 0.35891 0.35994 0.36184 Eigenvalues --- 0.36193 0.36243 0.36315 0.36394 0.36447 Eigenvalues --- 0.36514 0.36525 0.36945 0.37133 0.37911 Eigenvalues --- 0.39172 0.39539 0.40570 0.40612 0.41012 Eigenvalues --- 0.41601 0.41667 0.42700 0.43334 0.43389 Eigenvalues --- 0.44252 0.44357 0.44825 0.45344 0.46390 Eigenvalues --- 0.46777 0.47373 0.47379 0.47623 0.48316 Eigenvalues --- 0.48446 0.50649 0.50874 0.50880 0.50908 Eigenvalues --- 0.56054 0.56124 0.57462 0.66830 0.77355 Angle between quadratic step and forces= 74.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010823 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64871 -0.00001 0.00000 -0.00002 -0.00002 2.64869 R2 2.64452 0.00000 0.00000 0.00002 0.00002 2.64453 R3 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R4 2.64724 0.00001 0.00000 0.00002 0.00002 2.64725 R5 2.77342 0.00000 0.00000 0.00001 0.00001 2.77343 R6 2.64651 0.00000 0.00000 -0.00001 -0.00001 2.64651 R7 2.05094 0.00000 0.00000 0.00000 0.00000 2.05093 R8 2.64818 0.00001 0.00000 0.00002 0.00002 2.64820 R9 2.66106 0.00000 0.00000 -0.00001 -0.00001 2.66105 R10 2.65174 0.00000 0.00000 -0.00001 -0.00001 2.65173 R11 2.05120 0.00000 0.00000 0.00000 0.00000 2.05120 R12 2.77428 0.00000 0.00000 -0.00001 -0.00001 2.77428 R13 2.48842 0.00000 0.00000 -0.00001 -0.00001 2.48841 R14 2.61699 0.00001 0.00000 0.00001 0.00001 2.61700 R15 2.44483 0.00000 0.00000 -0.00001 -0.00001 2.44482 R16 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R17 2.48677 0.00000 0.00000 0.00001 0.00001 2.48677 R18 2.61240 0.00001 0.00000 0.00001 0.00001 2.61241 R19 2.67846 0.00000 0.00000 0.00000 0.00000 2.67846 R20 2.64893 0.00000 0.00000 0.00000 0.00000 2.64893 R21 2.61126 0.00000 0.00000 -0.00001 -0.00001 2.61126 R22 2.63796 0.00000 0.00000 0.00000 0.00000 2.63797 R23 1.90323 0.00000 0.00000 0.00000 0.00000 1.90323 R24 2.61319 0.00000 0.00000 0.00000 0.00000 2.61319 R25 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 R26 2.67808 0.00000 0.00000 0.00001 0.00001 2.67808 R27 2.63760 0.00000 0.00000 0.00000 0.00000 2.63760 R28 2.61433 0.00000 0.00000 -0.00001 -0.00001 2.61432 R29 2.64840 0.00000 0.00000 0.00000 0.00000 2.64840 R30 2.62653 0.00000 0.00000 0.00000 0.00000 2.62653 R31 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R32 2.66515 0.00000 0.00000 0.00000 0.00000 2.66515 R33 2.05179 0.00000 0.00000 0.00000 0.00000 2.05179 R34 2.63092 0.00000 0.00000 0.00000 0.00000 2.63092 R35 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R36 2.05178 0.00000 0.00000 0.00000 0.00000 2.05178 R37 2.63134 0.00000 0.00000 0.00000 0.00000 2.63134 R38 2.05187 0.00000 0.00000 0.00000 0.00000 2.05187 R39 2.66458 0.00000 0.00000 0.00000 0.00000 2.66458 R40 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R41 2.62699 0.00000 0.00000 0.00000 0.00000 2.62699 R42 2.05180 0.00000 0.00000 0.00000 0.00000 2.05180 R43 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R44 2.73533 0.00000 0.00000 0.00000 0.00000 2.73533 R45 2.07462 0.00000 0.00000 0.00000 0.00000 2.07462 R46 2.69122 0.00000 0.00000 0.00000 0.00000 2.69122 R47 2.66453 0.00000 0.00000 0.00000 0.00000 2.66453 R48 2.65231 0.00000 0.00000 0.00000 0.00000 2.65231 R49 2.53189 0.00001 0.00000 0.00001 0.00001 2.53190 R50 2.62356 0.00000 0.00000 0.00000 0.00000 2.62356 R51 2.04971 0.00000 0.00000 0.00000 0.00000 2.04971 R52 2.65359 0.00000 0.00000 0.00000 0.00000 2.65359 R53 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R54 2.61746 0.00000 0.00000 0.00000 0.00000 2.61745 R55 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R56 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 R57 1.88252 0.00000 0.00000 0.00001 0.00001 1.88253 A1 2.10140 0.00000 0.00000 0.00000 0.00000 2.10140 A2 2.08995 0.00000 0.00000 0.00002 0.00002 2.08996 A3 2.09169 0.00000 0.00000 -0.00002 -0.00002 2.09168 A4 2.08404 0.00000 0.00000 0.00000 0.00000 2.08404 A5 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A6 2.12629 0.00000 0.00000 0.00000 0.00000 2.12629 A7 2.10695 0.00000 0.00000 0.00001 0.00001 2.10695 A8 2.12627 0.00000 0.00000 -0.00001 -0.00001 2.12625 A9 2.04997 0.00000 0.00000 0.00001 0.00001 2.04997 A10 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 A11 2.05253 0.00000 0.00000 0.00000 0.00000 2.05253 A12 2.14692 0.00000 0.00000 0.00001 0.00001 2.14693 A13 2.10099 0.00000 0.00000 0.00000 0.00000 2.10100 A14 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A15 2.10566 0.00000 0.00000 -0.00001 -0.00001 2.10565 A16 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A17 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-0.00372 0.00000 0.00000 0.00001 0.00001 -0.00372 D115 -0.00366 0.00000 0.00000 0.00001 0.00001 -0.00365 D116 3.13632 0.00000 0.00000 0.00000 0.00000 3.13632 D117 -3.13921 0.00000 0.00000 -0.00001 -0.00001 -3.13921 D118 0.00166 0.00000 0.00000 -0.00001 -0.00001 0.00165 D119 0.00391 0.00000 0.00000 0.00000 0.00000 0.00391 D120 -3.13841 0.00000 0.00000 0.00000 0.00000 -3.13841 D121 0.00117 0.00000 0.00000 -0.00001 -0.00001 0.00116 D122 -3.14068 0.00000 0.00000 -0.00001 -0.00001 -3.14069 D123 -3.13886 0.00000 0.00000 0.00000 0.00000 -3.13886 D124 0.00247 0.00000 0.00000 0.00000 0.00000 0.00248 D125 -0.00320 0.00000 0.00000 0.00001 0.00001 -0.00319 D126 3.13679 0.00000 0.00000 0.00000 0.00000 3.13679 D127 0.00119 0.00000 0.00000 0.00001 0.00001 0.00120 D128 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14134 D129 -3.14014 0.00000 0.00000 0.00000 0.00000 -3.14013 D130 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D131 -0.00100 0.00000 0.00000 0.00000 0.00000 -0.00100 D132 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D133 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D134 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D135 -0.00160 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D136 3.14073 0.00000 0.00000 0.00000 0.00000 3.14073 D137 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 D138 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000698 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.350918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4016 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4676 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4005 -DE/DX = 0.0 ! ! R7 R(3,35) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4014 -DE/DX = 0.0 ! ! R9 R(4,8) 1.4082 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4032 -DE/DX = 0.0 ! ! R11 R(5,36) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,9) 1.4681 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3168 -DE/DX = 0.0 ! ! R14 R(7,13) 1.3849 -DE/DX = 0.0 ! ! R15 R(8,26) 1.2937 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3859 -DE/DX = 0.0 ! ! R17 R(9,17) 1.3159 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3824 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4174 -DE/DX = 0.0 ! ! R20 R(11,18) 1.4018 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3818 -DE/DX = 0.0 ! ! R22 R(12,21) 1.396 -DE/DX = 0.0 ! ! R23 R(13,37) 1.0071 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3828 -DE/DX = 0.0 ! ! R25 R(14,38) 1.0074 -DE/DX = 0.0 ! ! R26 R(15,16) 1.4172 -DE/DX = 0.0 ! ! R27 R(15,22) 1.3958 -DE/DX = 0.0 ! ! R28 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R29 R(16,25) 1.4015 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3899 -DE/DX = 0.0 ! ! R31 R(18,39) 1.0849 -DE/DX = 0.0 ! ! R32 R(19,20) 1.4103 -DE/DX = 0.0 ! ! R33 R(19,40) 1.0858 -DE/DX = 0.0 ! ! R34 R(20,21) 1.3922 -DE/DX = 0.0 ! ! R35 R(20,41) 1.0858 -DE/DX = 0.0 ! ! R36 R(21,42) 1.0858 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3924 -DE/DX = 0.0 ! ! R38 R(22,43) 1.0858 -DE/DX = 0.0 ! ! R39 R(23,24) 1.41 -DE/DX = 0.0 ! ! R40 R(23,44) 1.0858 -DE/DX = 0.0 ! ! R41 R(24,25) 1.3901 -DE/DX = 0.0 ! ! R42 R(24,45) 1.0858 -DE/DX = 0.0 ! ! R43 R(25,46) 1.0849 -DE/DX = 0.0 ! ! R44 R(26,27) 1.4475 -DE/DX = 0.0 ! ! R45 R(26,47) 1.0978 -DE/DX = 0.0 ! ! R46 R(27,28) 1.4241 -DE/DX = 0.0 ! ! R47 R(27,32) 1.41 -DE/DX = 0.0 ! ! R48 R(28,29) 1.4035 -DE/DX = 0.0 ! ! R49 R(28,33) 1.3398 -DE/DX = 0.0 ! ! R50 R(29,30) 1.3883 -DE/DX = 0.0 ! ! R51 R(29,48) 1.0847 -DE/DX = 0.0 ! ! R52 R(30,31) 1.4042 -DE/DX = 0.0 ! ! R53 R(30,49) 1.0863 -DE/DX = 0.0 ! ! R54 R(31,32) 1.3851 -DE/DX = 0.0 ! ! R55 R(31,50) 1.0847 -DE/DX = 0.0 ! ! R56 R(32,51) 1.0875 -DE/DX = 0.0 ! ! R57 R(33,52) 0.9962 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4012 -DE/DX = 0.0 ! ! A2 A(2,1,34) 119.7452 -DE/DX = 0.0 ! ! A3 A(6,1,34) 119.8453 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.407 -DE/DX = 0.0 ! ! A5 A(1,2,7) 118.7608 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.8273 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7192 -DE/DX = 0.0 ! ! A8 A(2,3,35) 121.8262 -DE/DX = 0.0 ! ! A9 A(4,3,35) 117.4544 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3559 -DE/DX = 0.0 ! ! A11 A(3,4,8) 117.601 -DE/DX = 0.0 ! ! A12 A(5,4,8) 123.0095 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3781 -DE/DX = 0.0 ! ! A14 A(4,5,36) 118.9759 -DE/DX = 0.0 ! ! A15 A(6,5,36) 120.6454 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6801 -DE/DX = 0.0 ! ! A17 A(1,6,9) 118.8491 -DE/DX = 0.0 ! ! A18 A(5,6,9) 121.4706 -DE/DX = 0.0 ! ! A19 A(2,7,10) 124.6573 -DE/DX = 0.0 ! ! A20 A(2,7,13) 122.9868 -DE/DX = 0.0 ! ! A21 A(10,7,13) 112.3557 -DE/DX = 0.0 ! ! A22 A(4,8,26) 121.1508 -DE/DX = 0.0 ! ! A23 A(6,9,14) 122.6879 -DE/DX = 0.0 ! ! A24 A(6,9,17) 124.8705 -DE/DX = 0.0 ! ! A25 A(14,9,17) 112.4409 -DE/DX = 0.0 ! ! A26 A(7,10,11) 105.4801 -DE/DX = 0.0 ! ! A27 A(10,11,12) 110.3809 -DE/DX = 0.0 ! ! A28 A(10,11,18) 129.8772 -DE/DX = 0.0 ! ! A29 A(12,11,18) 119.7419 -DE/DX = 0.0 ! ! A30 A(11,12,13) 104.4816 -DE/DX = 0.0 ! ! A31 A(11,12,21) 122.5898 -DE/DX = 0.0 ! ! A32 A(13,12,21) 132.9285 -DE/DX = 0.0 ! ! A33 A(7,13,12) 107.299 -DE/DX = 0.0 ! ! A34 A(7,13,37) 126.3479 -DE/DX = 0.0 ! ! A35 A(12,13,37) 126.0916 -DE/DX = 0.0 ! ! A36 A(9,14,15) 107.2144 -DE/DX = 0.0 ! ! A37 A(9,14,38) 125.9394 -DE/DX = 0.0 ! ! A38 A(15,14,38) 126.0316 -DE/DX = 0.0 ! ! A39 A(14,15,16) 104.4874 -DE/DX = 0.0 ! ! A40 A(14,15,22) 132.9154 -DE/DX = 0.0 ! ! A41 A(16,15,22) 122.5969 -DE/DX = 0.0 ! ! A42 A(15,16,17) 110.4101 -DE/DX = 0.0 ! ! A43 A(15,16,25) 119.7325 -DE/DX = 0.0 ! ! A44 A(17,16,25) 129.8573 -DE/DX = 0.0 ! ! A45 A(9,17,16) 105.436 -DE/DX = 0.0 ! ! A46 A(11,18,19) 117.9922 -DE/DX = 0.0 ! ! A47 A(11,18,39) 120.1803 -DE/DX = 0.0 ! ! A48 A(19,18,39) 121.8275 -DE/DX = 0.0 ! ! A49 A(18,19,20) 121.448 -DE/DX = 0.0 ! ! A50 A(18,19,40) 119.5519 -DE/DX = 0.0 ! ! A51 A(20,19,40) 119.0 -DE/DX = 0.0 ! ! A52 A(19,20,21) 121.5989 -DE/DX = 0.0 ! ! A53 A(19,20,41) 119.2287 -DE/DX = 0.0 ! ! A54 A(21,20,41) 119.1724 -DE/DX = 0.0 ! ! A55 A(12,21,20) 116.6287 -DE/DX = 0.0 ! ! A56 A(12,21,42) 122.0351 -DE/DX = 0.0 ! ! A57 A(20,21,42) 121.3362 -DE/DX = 0.0 ! ! A58 A(15,22,23) 116.6424 -DE/DX = 0.0 ! ! A59 A(15,22,43) 122.0317 -DE/DX = 0.0 ! ! A60 A(23,22,43) 121.3259 -DE/DX = 0.0 ! ! A61 A(22,23,24) 121.5724 -DE/DX = 0.0 ! ! A62 A(22,23,44) 119.1844 -DE/DX = 0.0 ! ! A63 A(24,23,44) 119.2431 -DE/DX = 0.0 ! ! A64 A(23,24,25) 121.4539 -DE/DX = 0.0 ! ! A65 A(23,24,45) 119.0091 -DE/DX = 0.0 ! ! A66 A(25,24,45) 119.537 -DE/DX = 0.0 ! ! A67 A(16,25,24) 118.0004 -DE/DX = 0.0 ! ! A68 A(16,25,46) 120.181 -DE/DX = 0.0 ! ! A69 A(24,25,46) 121.8183 -DE/DX = 0.0 ! ! A70 A(8,26,27) 122.3684 -DE/DX = 0.0 ! ! A71 A(8,26,47) 121.0635 -DE/DX = 0.0 ! ! A72 A(27,26,47) 116.5624 -DE/DX = 0.0 ! ! A73 A(26,27,28) 121.166 -DE/DX = 0.0 ! ! A74 A(26,27,32) 119.8646 -DE/DX = 0.0 ! ! A75 A(28,27,32) 118.9693 -DE/DX = 0.0 ! ! A76 A(27,28,29) 119.3541 -DE/DX = 0.0 ! ! A77 A(27,28,33) 121.9303 -DE/DX = 0.0 ! ! A78 A(29,28,33) 118.7155 -DE/DX = 0.0 ! ! A79 A(28,29,30) 120.1856 -DE/DX = 0.0 ! ! A80 A(28,29,48) 118.1987 -DE/DX = 0.0 ! ! A81 A(30,29,48) 121.6157 -DE/DX = 0.0 ! ! A82 A(29,30,31) 121.1196 -DE/DX = 0.0 ! ! A83 A(29,30,49) 119.2153 -DE/DX = 0.0 ! ! A84 A(31,30,49) 119.6651 -DE/DX = 0.0 ! ! A85 A(30,31,32) 119.0836 -DE/DX = 0.0 ! ! A86 A(30,31,50) 120.4068 -DE/DX = 0.0 ! ! A87 A(32,31,50) 120.5096 -DE/DX = 0.0 ! ! A88 A(27,32,31) 121.2874 -DE/DX = 0.0 ! ! A89 A(27,32,51) 118.4888 -DE/DX = 0.0 ! ! A90 A(31,32,51) 120.2238 -DE/DX = 0.0 ! ! A91 A(28,33,52) 107.1965 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.068 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -179.2793 -DE/DX = 0.0 ! ! D3 D(34,1,2,3) 178.8788 -DE/DX = 0.0 ! ! D4 D(34,1,2,7) -0.3325 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4197 -DE/DX = 0.0 ! ! D6 D(2,1,6,9) 178.3895 -DE/DX = 0.0 ! ! D7 D(34,1,6,5) 179.6346 -DE/DX = 0.0 ! ! D8 D(34,1,6,9) -0.5563 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.1637 -DE/DX = 0.0 ! ! D10 D(1,2,3,35) -177.6908 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.6501 -DE/DX = 0.0 ! ! D12 D(7,2,3,35) 1.4954 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 10.8393 -DE/DX = 0.0 ! ! D14 D(1,2,7,13) -169.3326 -DE/DX = 0.0 ! ! D15 D(3,2,7,10) -168.3521 -DE/DX = 0.0 ! ! D16 D(3,2,7,13) 11.476 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -2.7331 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 179.3103 -DE/DX = 0.0 ! ! D19 D(35,3,4,5) 177.1275 -DE/DX = 0.0 ! ! D20 D(35,3,4,8) -0.829 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.2175 -DE/DX = 0.0 ! ! D22 D(3,4,5,36) -178.4932 -DE/DX = 0.0 ! ! D23 D(8,4,5,6) 179.0579 -DE/DX = 0.0 ! ! D24 D(8,4,5,36) -0.6527 -DE/DX = 0.0 ! ! D25 D(3,4,8,26) -144.8786 -DE/DX = 0.0 ! ! D26 D(5,4,8,26) 37.2454 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) 0.8403 -DE/DX = 0.0 ! ! D28 D(4,5,6,9) -178.9638 -DE/DX = 0.0 ! ! D29 D(36,5,6,1) -179.4539 -DE/DX = 0.0 ! ! D30 D(36,5,6,9) 0.742 -DE/DX = 0.0 ! ! D31 D(1,6,9,14) -161.5838 -DE/DX = 0.0 ! ! D32 D(1,6,9,17) 18.7523 -DE/DX = 0.0 ! ! D33 D(5,6,9,14) 18.2219 -DE/DX = 0.0 ! ! D34 D(5,6,9,17) -161.4421 -DE/DX = 0.0 ! ! D35 D(2,7,10,11) -179.8766 -DE/DX = 0.0 ! ! D36 D(13,7,10,11) 0.2793 -DE/DX = 0.0 ! ! D37 D(2,7,13,12) 179.6338 -DE/DX = 0.0 ! ! D38 D(2,7,13,37) 5.2427 -DE/DX = 0.0 ! ! D39 D(10,7,13,12) -0.5191 -DE/DX = 0.0 ! ! D40 D(10,7,13,37) -174.9102 -DE/DX = 0.0 ! ! D41 D(4,8,26,27) -177.2644 -DE/DX = 0.0 ! ! D42 D(4,8,26,47) 3.6345 -DE/DX = 0.0 ! ! D43 D(6,9,14,15) 179.2361 -DE/DX = 0.0 ! ! D44 D(6,9,14,38) 9.1027 -DE/DX = 0.0 ! ! D45 D(17,9,14,15) -1.0622 -DE/DX = 0.0 ! ! D46 D(17,9,14,38) -171.1956 -DE/DX = 0.0 ! ! D47 D(6,9,17,16) -179.7073 -DE/DX = 0.0 ! ! D48 D(14,9,17,16) 0.5987 -DE/DX = 0.0 ! ! D49 D(7,10,11,12) 0.0608 -DE/DX = 0.0 ! ! D50 D(7,10,11,18) -179.9057 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -0.3636 -DE/DX = 0.0 ! ! D52 D(10,11,12,21) 179.7643 -DE/DX = 0.0 ! ! D53 D(18,11,12,13) 179.6068 -DE/DX = 0.0 ! ! D54 D(18,11,12,21) -0.2654 -DE/DX = 0.0 ! ! D55 D(10,11,18,19) -179.8242 -DE/DX = 0.0 ! ! D56 D(10,11,18,39) 0.0997 -DE/DX = 0.0 ! ! D57 D(12,11,18,19) 0.212 -DE/DX = 0.0 ! ! D58 D(12,11,18,39) -179.8641 -DE/DX = 0.0 ! ! D59 D(11,12,13,7) 0.5102 -DE/DX = 0.0 ! ! D60 D(11,12,13,37) 174.9197 -DE/DX = 0.0 ! ! D61 D(21,12,13,7) -179.637 -DE/DX = 0.0 ! ! D62 D(21,12,13,37) -5.2274 -DE/DX = 0.0 ! ! D63 D(11,12,21,20) 0.132 -DE/DX = 0.0 ! ! D64 D(11,12,21,42) -179.9283 -DE/DX = 0.0 ! ! D65 D(13,12,21,20) -179.699 -DE/DX = 0.0 ! ! D66 D(13,12,21,42) 0.2408 -DE/DX = 0.0 ! ! D67 D(9,14,15,16) 1.0172 -DE/DX = 0.0 ! ! D68 D(9,14,15,22) -179.2055 -DE/DX = 0.0 ! ! D69 D(38,14,15,16) 171.139 -DE/DX = 0.0 ! ! D70 D(38,14,15,22) -9.0838 -DE/DX = 0.0 ! ! D71 D(14,15,16,17) -0.7012 -DE/DX = 0.0 ! ! D72 D(14,15,16,25) 179.3389 -DE/DX = 0.0 ! ! D73 D(22,15,16,17) 179.4925 -DE/DX = 0.0 ! ! D74 D(22,15,16,25) -0.4674 -DE/DX = 0.0 ! ! D75 D(14,15,22,23) -179.5338 -DE/DX = 0.0 ! ! D76 D(14,15,22,43) 0.4583 -DE/DX = 0.0 ! ! D77 D(16,15,22,23) 0.2102 -DE/DX = 0.0 ! ! D78 D(16,15,22,43) -179.7977 -DE/DX = 0.0 ! ! D79 D(15,16,17,9) 0.0811 -DE/DX = 0.0 ! ! D80 D(25,16,17,9) -179.9643 -DE/DX = 0.0 ! ! D81 D(15,16,25,24) 0.3866 -DE/DX = 0.0 ! ! D82 D(15,16,25,46) -179.7931 -DE/DX = 0.0 ! ! D83 D(17,16,25,24) -179.5645 -DE/DX = 0.0 ! ! D84 D(17,16,25,46) 0.2559 -DE/DX = 0.0 ! ! D85 D(11,18,19,20) -0.0434 -DE/DX = 0.0 ! ! D86 D(11,18,19,40) 179.9382 -DE/DX = 0.0 ! ! D87 D(39,18,19,20) -179.9661 -DE/DX = 0.0 ! ! D88 D(39,18,19,40) 0.0155 -DE/DX = 0.0 ! ! D89 D(18,19,20,21) -0.0882 -DE/DX = 0.0 ! ! D90 D(18,19,20,41) 179.9742 -DE/DX = 0.0 ! ! D91 D(40,19,20,21) 179.9301 -DE/DX = 0.0 ! ! D92 D(40,19,20,41) -0.0076 -DE/DX = 0.0 ! ! D93 D(19,20,21,12) 0.0435 -DE/DX = 0.0 ! ! D94 D(19,20,21,42) -179.8967 -DE/DX = 0.0 ! ! D95 D(41,20,21,12) 179.9812 -DE/DX = 0.0 ! ! D96 D(41,20,21,42) 0.041 -DE/DX = 0.0 ! ! D97 D(15,22,23,24) 0.1084 -DE/DX = 0.0 ! ! D98 D(15,22,23,44) -179.9815 -DE/DX = 0.0 ! ! D99 D(43,22,23,24) -179.8837 -DE/DX = 0.0 ! ! D100 D(43,22,23,44) 0.0263 -DE/DX = 0.0 ! ! D101 D(22,23,24,25) -0.175 -DE/DX = 0.0 ! ! D102 D(22,23,24,45) 179.8789 -DE/DX = 0.0 ! ! D103 D(44,23,24,25) 179.915 -DE/DX = 0.0 ! ! D104 D(44,23,24,45) -0.0312 -DE/DX = 0.0 ! ! D105 D(23,24,25,16) -0.0803 -DE/DX = 0.0 ! ! D106 D(23,24,25,46) -179.8976 -DE/DX = 0.0 ! ! D107 D(45,24,25,16) 179.8655 -DE/DX = 0.0 ! ! D108 D(45,24,25,46) 0.0483 -DE/DX = 0.0 ! ! D109 D(8,26,27,28) 0.5201 -DE/DX = 0.0 ! ! D110 D(8,26,27,32) -179.3905 -DE/DX = 0.0 ! ! D111 D(47,26,27,28) 179.6592 -DE/DX = 0.0 ! ! D112 D(47,26,27,32) -0.2514 -DE/DX = 0.0 ! ! D113 D(26,27,28,29) 179.8791 -DE/DX = 0.0 ! ! D114 D(26,27,28,33) -0.2133 -DE/DX = 0.0 ! ! D115 D(32,27,28,29) -0.2095 -DE/DX = 0.0 ! ! D116 D(32,27,28,33) 179.6981 -DE/DX = 0.0 ! ! D117 D(26,27,32,31) -179.8634 -DE/DX = 0.0 ! ! D118 D(26,27,32,51) 0.0951 -DE/DX = 0.0 ! ! D119 D(28,27,32,31) 0.2241 -DE/DX = 0.0 ! ! D120 D(28,27,32,51) -179.8175 -DE/DX = 0.0 ! ! D121 D(27,28,29,30) 0.067 -DE/DX = 0.0 ! ! D122 D(27,28,29,48) -179.9476 -DE/DX = 0.0 ! ! D123 D(33,28,29,30) -179.8436 -DE/DX = 0.0 ! ! D124 D(33,28,29,48) 0.1418 -DE/DX = 0.0 ! ! D125 D(27,28,33,52) -0.1834 -DE/DX = 0.0 ! ! D126 D(29,28,33,52) 179.7248 -DE/DX = 0.0 ! ! D127 D(28,29,30,31) 0.0684 -DE/DX = 0.0 ! ! D128 D(28,29,30,49) -179.986 -DE/DX = 0.0 ! ! D129 D(48,29,30,31) -179.9165 -DE/DX = 0.0 ! ! D130 D(48,29,30,49) 0.0292 -DE/DX = 0.0 ! ! D131 D(29,30,31,32) -0.0574 -DE/DX = 0.0 ! ! D132 D(29,30,31,50) 179.9101 -DE/DX = 0.0 ! ! D133 D(49,30,31,32) 179.9972 -DE/DX = 0.0 ! ! D134 D(49,30,31,50) -0.0353 -DE/DX = 0.0 ! ! D135 D(30,31,32,27) -0.0914 -DE/DX = 0.0 ! ! D136 D(30,31,32,51) 179.9509 -DE/DX = 0.0 ! ! D137 D(50,31,32,27) 179.9411 -DE/DX = 0.0 ! ! D138 D(50,31,32,51) -0.0166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d,p)\C27H19N5O1\LMISHRA\21-Nov- 2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ,p) Freq\\L\\0,1\C,0.101740702,-0.0192078674,-0.0330082598\C,0.1088743 773,-0.0682493383,1.3677497797\C,1.3304813599,-0.1659844538,2.04637232 02\C,2.5414081296,-0.1695424596,1.3428287017\C,2.5222288186,-0.1321747 192,-0.057900627\C,1.3029923275,-0.0658631335,-0.7493801747\C,-1.17268 09609,-0.0329645451,2.0821098743\N,3.7308120455,-0.2556115376,2.091731 6684\C,1.2539417616,-0.0482476516,-2.2165428866\N,-2.352158216,-0.1618 104506,1.5109455144\C,-3.2720966865,-0.0660108142,2.5383815129\C,-2.61 06288081,0.1299885123,3.7765287953\N,-1.2672567029,0.1391934596,3.4529 59788\N,2.3172363628,-0.4567892721,-3.0059213\C,1.9222291611,-0.325199 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Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 2031 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 21 06:05:47 2014.