This journal is © The Owner Societies 2000 Attempts to Model Neutral Solitons in Polyacetylene by Ab-Initio and Density Functional Methods. The Nature of the Spin Distribution in Polyenenyl Radicals by Thomas Bally,*, David A. Hrovat, and Weston Thatcher Borden* Supporting Information ********************** Geometries and spin populations from calculations of all species discussed in the paper. All calculations were done with the stan- dard 6-31G* basis set. Coupled-Cluster calculations were done with the ACES II program, all others with the Gaussian 98 program. allyl radical ************* Z-matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 H 3 r4 2 a3 1 0.0 H 4 r4 2 a3 1 0.0 ROHF ---- State=2-A2\HF=-116.4428504\ Geometry: r1 1.0784 r2 1.3717 r3 1.075 r4 1.0735 a1 117.7685 a2 121.1898 a3 121.5971 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C 0.011311 3 C 0.494344 UHF --- State=2-A2\HF=-116.4680999\S2=0.972877\S2-1=0.\S2A=0.75833 Geometry: r1 1.078 r2 1.3905 r3 1.0757 r4 1.0741 a1 117.7318 a2 121.1903 a3 121.4149 Total atomic spin densities (only symmetry-equivalent elements) 1 H 0.050025 2 C -0.794930 3 C 1.026619 6 H -0.075570 7 H -0.078597 CASSCF(3,3) ------------ State=2-A2\HF=-116.4835864 Geometry: r1 1.077797 r2 1.389935 r3 1.074850 r4 1.073272 a1 117.66525 a2 121.21993 a3 121.42761 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C -0.1979 3 C 0.59895 UBLYP ----- State=2-A2\HF=-117.1900631\S2=0.765652\S2-1=0.\S2A=0.75007 Geometry: r1 1.0983 r2 1.3949 r3 1.0942 r4 1.0921 a1 117.3281 a2 121.1825 a3 121.658 Total atomic spin densities (only symmetry-equivalent elements) 1 H 0.006902 2 C -0.193797 3 C 0.653252 6 H -0.029092 7 H -0.030713 UB3LYP ------ State=2-A2\HF=-117.2603523\S2=0.782\S2-1=0.\S2A=0.75 Geometry: r1 1.0907 r2 1.3861 r3 1.0869 r4 1.0849 a1 117.4521 a2 121.1155 a3 121.644 Total atomic spin densities: (only symmetry-equivalent elements) 1 H 0.010583 2 C -0.274849 3 C 0.699744 6 H -0.032903 7 H -0.034707 ROHF-CCSD --------- E(SCF) = -116.441191481793 a.u. Reference state : 0.7500000000. E(CCSD) = -116.859450677975 a.u. Expectation value of : 0.7545998257. Geometry: r1=1.0913619030 r2=1.3888015397 r3=1.0880312186 r4=1.0860631001 a1=117.8316371163 a2=121.0639115742 a3=121.7265455799 Mulliken population analysis based on CCSD density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.427 0.411 0.838 +0.162 0.015 2 C 6 2.882 3.215 6.097 -0.097 -0.334 3 C 6 3.554 2.804 6.358 -0.358 0.750 4 C 6 3.554 2.804 6.358 -0.358 0.750 5 H 1 0.397 0.442 0.839 +0.161 -0.044 6 H 1 0.397 0.442 0.839 +0.161 -0.044 7 H 1 0.394 0.441 0.835 +0.165 -0.046 8 H 1 0.394 0.441 0.835 +0.165 -0.046 ------------------------------------------------------------------------ ROHF-CCSD(T) ------------ E(SCF) = -116.440713722843 a.u. Reference state : 0.7500000000. E(CCSD) = -116.859412809779 E(CCSD(T)) = -116.873539236265 Expectation value of : 0.7485392036. Geometry: r1=1.0931619171 r2=1.3926881203 r3=1.0897761438 r4=1.0876896268 a1=117.8485453595 a2=120.9900029759 a3=121.7362590720 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.426 0.414 0.840 0.160 0.012 2 C 6 2.903 3.193 6.095 -0.095 -0.290 3 C 6 3.540 2.814 6.355 -0.355 0.726 4 C 6 3.540 2.814 6.355 -0.355 0.726 5 H 1 0.399 0.442 0.841 0.159 -0.042 6 H 1 0.399 0.442 0.841 0.159 -0.042 7 H 1 0.396 0.441 0.837 0.163 -0.044 8 H 1 0.396 0.441 0.837 0.163 -0.044 ------------------------------------------------------------------------ UHF-CCSD(T) ----------- E(SCF) = -116.466943715991 a.u. Reference state : 0.9750760313. CCSD = -116.860411027132 CCSD(T) = -116.872995380198 Expectation value of : 0.7473057766. Geometry: r1= 1.0929254484 r2= 1.3919343164 r3= 1.0895871066 r4= 1.0874781445 a1=117.8409909250 a2=121.0005757109 a3=121.7241906432 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.425 0.415 0.839 0.161 0.010 2 C 6 2.904 3.191 6.095 -0.095 -0.287 3 C 6 3.539 2.816 6.355 -0.355 0.723 4 C 6 3.539 2.816 6.355 -0.355 0.723 5 H 1 0.400 0.441 0.841 0.159 -0.041 6 H 1 0.400 0.441 0.841 0.159 -0.041 7 H 1 0.397 0.440 0.836 0.164 -0.043 8 H 1 0.397 0.440 0.836 0.164 -0.043 ------------------------------------------------------------------------ UHF-QCISD --------- Using G98 - rev A.7. Gaussian uses 6 cart. d-functions! E(UHF) = -116.4675385 E(QCISD) = -116.8582718 Geometry: r1=1.09140614 r2=1.39042133 r3=1.08829364 r4=1.08622388 a1=117.82803264 a2=121.03119182 a3=121.70941736 ----------------------------------- Spin Atomic Density Charge ----------------------------------- 1 H 0.012500 0.161029 2 C -0.343167 -0.098754 3 C 0.754156 -0.352881 4 C 0.754156 -0.352881 5 H -0.043287 0.158835 6 H -0.043287 0.158835 7 H -0.045535 0.162908 8 H -0.045535 0.162908 ----------------------------------- pentadienyl radical ******************* Z-matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 180.0 H 7 r6 3 a5 2 0.0 H 8 r5 4 a4 2 180.0 H 8 r6 4 a5 2 0.0 UHF --- State=2-B1\HF=-193.3698856\S2=1.218823\S2-1=0.\S2A=0.888273 Geometry: r1 1.0783 r2 1.4151 r3 1.0785 r4 1.3741 r5 1.0742 r6 1.0758 a1 118.1027 a2 117.3448 a3 124.4089 a4 121.4207 a5 121.3985 Total atomic spin densities (only symmetry-equivalent elements) 1 H -0.063512 2 C 0.951688 3 C -0.795377 6 H 0.050306 7 C 0.940848 9 H -0.071106 10 H -0.068758 ROHF ---- State=2-B1\HF=-193.3381231 Geometry: r1 1.0761 r2 1.4353 r3 1.0787 r4 1.3329 r5 1.0743 r6 1.0762 a1 118.2799 a2 116.6747 a3 124.628 a4 121.5905 a5 121.6605 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C 0.654881 3 C 0.003795 7 C 0.168765 CASSCF(5,5) ----------- State=2-B1\HF=-193.40586851 Geometry: r1 1.077551 r2 1.420941 r3 1.078534 r4 1.366776 r5 1.073596 r6 1.075451 a1 118.14413 a2 117.10214 a3 124.62134 a4 121.47340 a5 121.50233 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C 0.5316 3 C -0.16455 8 C 0.39875 UBLYP ----- State=2-B1\HF=-194.5673886\S2=0.769821\S2-1=0.\S2A=0.75022 Geometry: r1 1.0979 r2 1.4217 r3 1.0987 r4 1.3759 r5 1.0923 r6 1.0944 a1 117.9536 a2 116.6545 a3 125.1833 a4 121.5447 a5 121.5447 Total atomic spin densities (only symmetry-equivalent elements) 1 H -0.021287 2 C 0.474577 3 C -0.154029 6 H 0.005511 7 C 0.464756 9 H -0.022008 10 H -0.020875 UB3LYP ------ State=2-B1\HF=-194.6748642\S2=0.793548\S2-1=0.\S2A=0.751207 Geometry: r1 1.0902 r2 1.4145 r3 1.0911 r4 1.3655 r5 1.0851 r6 1.0871 a1 118.011 a2 116.7654 a3 124.9811 a4 121.6124 a5 121.4153 Total atomic spin densities: (only symmetry-equivalent elements) 1 H -0.025222 2 C 0.548637 3 C -0.233883 6 H 0.009103 7 C 0.512808 9 H -0.025525 10 H -0.024210 ROHF-CCSD --------- E(SCF) = -193.334381888131 a.u. Reference state : 0.7500000000. E(CCSD) = -194.023382976629 a.u. Expectation value of : 0.7595109440. Geometry: r1=1.0919581963 r2=1.4216998860 r3=1.0924306296 r4=1.3641595443 r5=1.0865461663 r6=1.0886139603 a1=118.2001725900 a2=117.0712064992 a3=124.3418112303 a4=121.6907372115 a5=121.3986272592 Mulliken population analysis based on CCSD density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.401 0.439 0.840 +0.160 -0.039 2 C 6 3.421 2.733 6.154 -0.154 0.688 3 C 6 2.916 3.206 6.121 -0.121 -0.290 4 C 6 2.916 3.206 6.121 -0.121 -0.290 5 H 1 0.426 0.413 0.839 +0.161 0.013 6 H 1 0.426 0.413 0.839 +0.161 0.013 7 C 6 3.441 2.926 6.368 -0.368 0.515 8 C 6 3.441 2.926 6.368 -0.368 0.515 9 H 1 0.402 0.434 0.835 +0.165 -0.032 10 H 1 0.405 0.435 0.840 +0.160 -0.030 11 H 1 0.402 0.434 0.835 +0.165 -0.032 12 H 1 0.405 0.435 0.840 +0.160 -0.030 ------------------------------------------------------------------------ ROHF-CCSD(T) ------------ E(SCF) = -193.333116766725 a.u. Reference state : 0.7500000000. E(CCSD) = -194.023269865397 E(CCSD(T)) = -194.049478984637 Expectation value of : 0.7472653143. Geometry: r1=1.0939104156 r2=1.4214961269 r3=1.0941197948 r4=1.3714997054 r5=1.0880294611 r6=1.0901756350 a1=118.1891620836 a2=117.1628480161 a3=124.2438555554 a4=121.6838106047 a5=121.3320525159 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.404 0.439 0.843 0.157 -0.036 2 C 6 3.389 2.763 6.151 -0.151 0.626 3 C 6 2.935 3.186 6.121 -0.121 -0.251 4 C 6 2.935 3.186 6.121 -0.121 -0.251 5 H 1 0.426 0.415 0.841 0.159 0.011 6 H 1 0.426 0.415 0.841 0.159 0.011 7 C 6 3.434 2.929 6.363 -0.363 0.505 8 C 6 3.434 2.929 6.363 -0.363 0.505 9 H 1 0.403 0.434 0.837 0.163 -0.031 10 H 1 0.406 0.435 0.841 0.159 -0.029 11 H 1 0.403 0.434 0.837 0.163 -0.031 12 H 1 0.406 0.435 0.841 0.159 -0.029 ------------------------------------------------------------------------ UHF-CCSD(T) ----------- E(SCF) = -193.368015243568 a.u. Reference state : 1.2110204759. CCSD = -194.024352936590 CCSD(T) = -194.048159005976 Expectation value of : 0.7474215566. Geometry: r1=1.0939274917 r2=1.4218959951 r3=1.0941221298 r4=1.3687656810 r5=1.0879333477 r6=1.0901110773 a1=118.2137025068 a2=117.1294110736 a3=124.2763308663 a4=121.6956069043 a5=121.3468693837 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.404 0.438 0.842 0.158 -0.034 2 C 6 3.392 2.759 6.151 -0.151 0.633 3 C 6 2.937 3.183 6.120 -0.120 -0.245 4 C 6 2.937 3.183 6.120 -0.120 -0.245 5 H 1 0.425 0.416 0.841 0.159 0.008 6 H 1 0.425 0.416 0.841 0.159 0.008 7 C 6 3.429 2.935 6.364 -0.364 0.494 8 C 6 3.429 2.935 6.364 -0.364 0.494 9 H 1 0.404 0.433 0.837 0.163 -0.029 10 H 1 0.407 0.434 0.841 0.159 -0.028 11 H 1 0.404 0.433 0.837 0.163 -0.029 12 H 1 0.407 0.434 0.841 0.159 -0.028 ------------------------------------------------------------------------ UHF-QCISD --------- Using G98 - rev A.7. Gaussian uses 6 cart. d-functions! E(SCF) = -193.3688788 E(QCISD) = -194.0204562 Geometry: r1=1.0924 r2=1.4214 r3=1.0926 r4=1.3665 r5=1.0868 r6=1.0888 a1=118.1841 a2=117.1095 a3=124.357 a4=121.5432 a5=121.5432 ----------------------------------- Spin Atomic Density Charge ----------------------------------- 1 H -0.037089 0.158924 2 C 0.686645 -0.151383 3 C -0.312115 -0.122647 4 C -0.312115 -0.122647 5 H 0.011374 0.159926 6 H 0.011374 0.159926 7 C 0.537311 -0.362708 8 C 0.537311 -0.362708 9 H -0.031555 0.162840 10 H -0.029793 0.158818 11 H -0.031555 0.162840 12 H -0.029793 0.158818 ----------------------------------- heptatrienyl radical ********************* Z-matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 0.0 C 7 r6 3 a5 2 180.0 H 8 r5 4 a4 2 0.0 C 8 r6 4 a5 2 180.0 H 10 r7 7 a6 3 180.0 H 10 r8 7 a7 3 0.0 H 12 r7 8 a6 4 180.0 H 12 r8 8 a7 4 0.0 UHF --- State=2-A2\HF=-270.2696699\S2=1.513244\S2-1=0.\S2A=1.288057 Geometry: r1 1.079 r2 1.3999 r3 1.0784 r4 1.4213 r5 1.0784 r6 1.3698 r7 1.0742 r8 1.0759 a1 117.8823 a2 118.3402 a3 123.8983 a4 117.2619 a5 124.3459 a6 121.4357 a7 121.4424 Total atomic spin densities (only symmetry-equivalent elements) 1 H 0.054514 2 C -0.857411 3 C 0.921109 6 H -0.060676 7 C -0.785934 10 C 0.912381 11 H 0.049890 13 H -0.068761 14 H -0.066561 ROHF ---- State=2-A2\HF=-270.2269427 Geometry: r1 1.0795 r2 1.3767 r3 1.0772 r4 1.4467 r5 1.0785 r6 1.3293 r7 1.0744 r8 1.0763 a1 117.7582 a2 118.8804 a3 123.7649 a4 116.5072 a5 124.5055 a6 121.5804 a7 121.7332 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C 0.009358 3 C 0.388933 8 C 0.002404 10 C 0.103984 CASSCF(7,7) ----------- State=2-A2\HF=-270.32538118 Geometry: r1 1.079037 r2 1.394402 r3 1.077655 r4 1.436048 r5 1.078251 r6 1.357574 r7 1.073887 r8 1.075745 a1 117.72906 a2 118.57014 a3 123.79163 a4 116.94068 a5 124.47778 a6 121.48810 a7 121.58195 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 1 2 C -0.1788 3 C 0.43765 7 C -0.12745 10 C 0.2792 UBLYP ----- State=2-A2\HF=-271.9418979\S2=0.772405\S2-1=0.\S2A=0.750333 Geometry: r1 1.0993 r2 1.4014 r3 1.098 r4 1.4319 r5 1.0986 r6 1.3689 r7 1.0924 r8 1.0946 a1 117.454 a2 118.3163 a3 124.2081 a4 116.5178 a5 125.0138 a6 121.6895 a7 121.4963 Total atomic spin densities (only symmetry-equivalent elements) 1 H 0.005188 2 C -0.143186 3 C 0.380668 6 H -0.017097 7 C -0.123607 11 H 0.004440 12 C 0.357746 13 H -0.017024 14 H -0.016127 UB3LYP ------ State=2-A2\HF=-272.0864551\S2=0.814\S2-1=0.\S2A=0.752 Geometry: r1 1.0917 r2 1.392 r3 1.0904 r4 1.426 r5 1.091 r6 1.3575 r7 1.0852 r8 1.0874 a1 117.5402 a2 118.3715 a3 124.1216 a4 116.6172 a5 124.8271 a6 121.6877 a7 121.4372 Total atomic spin densities: (only symmetry-equivalent elements) 1 H .009488 2 C -.239536 3 C .458796 6 H -.021026 7 C -.195273 11 H .007641 12 C .404195 13 H -.020186 14 H -.019123 ROHF-CCSD --------- E(SCF) = -270.222794936042 a.u. Reference state : 0.7500000000. E(CCSD) = -271.184282380265 a.u. Expectation value of : 0.7671005067. Geometry: r1=1.0933829380 r2=1.3926183923 r3=1.0921489199 r4=1.4371410155 r5=1.0921866514 r6=1.3550965026 r7=1.0867474441 r8=1.0887931824 a1=117.7875216518 a2=118.6997530787 a3=123.6939439815 a4=116.8813639216 a5=124.1835759306 a6=121.7172971933 a7=121.5195801572 Mulliken population analysis based on CCSD density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.428 0.413 0.841 +0.159 +0.015 2 C 6 2.916 3.245 6.161 -0.161 -0.329 3 C 6 3.369 2.789 6.157 -0.157 +0.580 4 C 6 3.369 2.789 6.157 -0.157 +0.580 5 H 1 0.404 0.436 0.840 +0.160 -0.032 6 H 1 0.404 0.436 0.840 +0.160 -0.032 7 C 6 2.942 3.174 6.116 -0.116 -0.232 8 C 6 2.942 3.174 6.116 -0.116 -0.232 9 H 1 0.425 0.414 0.839 +0.161 +0.011 10 C 6 3.373 2.997 6.371 -0.371 +0.376 11 H 1 0.425 0.414 0.839 +0.161 +0.011 12 C 6 3.373 2.997 6.371 -0.371 +0.376 13 H 1 0.406 0.430 0.835 +0.165 -0.024 14 H 1 0.409 0.431 0.840 +0.160 -0.022 15 H 1 0.406 0.430 0.835 +0.165 -0.024 16 H 1 0.409 0.431 0.840 +0.160 -0.022 ------------------------------------------------------------------------ ROHF-CCSD(T) ------------ E(SCF) = -270.221151282538 a.u. Reference state : 0.7500000000. E(CCSD) = -271.184113252637 a.u. E(CCSD(T)) = -271.222895744546 a.u. Expectation value of : 0.7461340885. Geometry: r1=1.0953822958 r2=1.3971335851 r3=1.0942498213 r4=1.4359971196 r5=1.0940492812 r6=1.3626568556 r7=1.0882775527 r8=1.0904151034 a1=117.8153340807 a2=118.6743459605 a3=123.6535031174 a4=116.9607159817 a5=124.0909422259 a6=121.7110703831 a7=121.4271753807 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.428 0.416 0.843 +0.157 +0.012 2 C 6 2.943 3.216 6.159 -0.159 -0.273 3 C 6 3.342 2.813 6.154 -0.154 +0.529 4 C 6 3.342 2.813 6.154 -0.154 +0.529 5 H 1 0.407 0.436 0.843 +0.157 -0.030 6 H 1 0.407 0.436 0.843 +0.157 -0.030 7 C 6 2.957 3.159 6.116 -0.116 -0.201 8 C 6 2.957 3.159 6.116 -0.116 -0.201 9 H 1 0.425 0.416 0.841 +0.159 +0.009 10 C 6 3.367 2.999 6.366 -0.366 +0.368 11 H 1 0.425 0.416 0.841 +0.159 +0.009 12 C 6 3.367 2.999 6.366 -0.366 +0.368 13 H 1 0.407 0.430 0.837 +0.163 -0.023 14 H 1 0.410 0.432 0.842 +0.158 -0.021 15 H 1 0.407 0.430 0.837 +0.163 -0.023 16 H 1 0.410 0.432 0.842 +0.158 -0.021 ------------------------------------------------------------------------ UHF-CCSD(T) ----------- E(SCF) = -270.266810778135 a.u. Reference state : 1.4779439970. CCSD = -271.185002266658 CCSD(T) = -271.220189983180 Expectation value of : 0.7497482528. Geometry: r1=1.0953995574 r2=1.3948779182 r3=1.0942345253 r4=1.4369565974 r5=1.0940566497 r6=1.3588434513 r7=1.0881936424 r8=1.0903628819 a1=117.8145802399 a2=118.6788378673 a3=123.6551444286 a4=116.9216319702 a5=124.1334181729 a6=121.7306688057 a7=121.4512700297 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.426 0.417 0.843 +0.157 +0.010 2 C 6 2.943 3.217 6.159 -0.159 -0.274 3 C 6 3.342 2.812 6.155 -0.155 +0.530 4 C 6 3.342 2.812 6.155 -0.155 +0.530 5 H 1 0.407 0.435 0.842 +0.158 -0.028 6 H 1 0.407 0.435 0.842 +0.158 -0.028 7 C 6 2.961 3.154 6.115 -0.115 -0.193 8 C 6 2.961 3.154 6.115 -0.115 -0.193 9 H 1 0.424 0.417 0.841 +0.159 +0.006 10 C 6 3.362 3.006 6.367 -0.367 +0.356 11 H 1 0.424 0.417 0.841 +0.159 +0.006 12 C 6 3.362 3.006 6.367 -0.367 +0.356 13 H 1 0.408 0.429 0.837 +0.163 -0.021 14 H 1 0.411 0.431 0.842 +0.158 -0.019 15 H 1 0.408 0.429 0.837 +0.163 -0.021 16 H 1 0.411 0.431 0.842 +0.158 -0.019 ------------------------------------------------------------------------ UHF-QCISD --------- Using G98 - Gaussian uses 6 cart. d-functions! E(SCF) = -270.2679051 E(QCISD) = -271.1790926 Geometry: r1=1.093718 r2=1.3932422 r3=1.09255579 r4=1.43712609 r5=1.09249833 r6=1.3560536 r7=1.08696311 r8=1.0890846 a1=117.77031802 a2=118.71274274 a3=123.67074899 a4=116.87227668 a5=124.19209211 a6=121.72614008 a7=121.50523076 ----------------------------------- Spin Atomic Density Charge ----------------------------------- 1 H 0.014045 0.158270 2 C -0.362903 -0.161530 3 C 0.592094 -0.155059 4 C 0.592094 -0.155059 5 H -0.031086 0.159152 6 H -0.031086 0.159152 7 C -0.262671 -0.116858 8 C -0.262671 -0.116858 9 H 0.009098 0.159837 10 C 0.412186 -0.366347 11 H 0.009098 0.159837 12 C 0.412186 -0.366347 13 H -0.023288 0.162862 14 H -0.021904 0.158042 15 H -0.023288 0.162862 16 H -0.021904 0.158042 ----------------------------------- nonatetraenyl radical ********************** Z-matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 0.0 C 7 r6 3 a5 2 180.0 H 8 r5 4 a4 2 0.0 C 8 r6 4 a5 2 180.0 C 10 r7 7 a6 3 180.0 H 10 r8 7 a7 3 0.0 C 12 r7 8 a6 4 180.0 H 12 r8 8 a7 4 0.0 H 13 r9 10 a8 7 180.0 H 13 r10 10 a9 7 0.0 H 15 r9 12 a8 8 180.0 H 15 r10 12 a9 8 0.0 UHF --- State=2-B1\HF=-347.1689025\S2=1.838038\S2-1=0.\S2A=2.136817 Geometry: r1 1.0785 r2 1.4065 r3 1.0789 r4 1.396 r5 1.0785 r6 1.423 r7 1.3686 r8 1.0784 r9 1.0742 r10 1.0759 a1 118.0132 a2 117.7981 a3 124.1712 a4 118.3935 a5 123.8889 a6 124.3365 a7 117.2205 a8 121.4306 a9 121.4389 Total atomic spin densities (only symmetry-equivalent elements) 1 H -0.058776 2 C 0.905562 3 C -0.865948 6 H 0.055286 7 C 0.909844 10 C -0.782487 11 H -0.059759 15 C 0.903920 16 H 0.049728 17 H -0.068061 18 H -0.065916 ROHF ---- State=2-B1\HF=-347.1179505 Geometry: r1 1.0765 r2 1.423 r3 1.0793 r4 1.3444 r5 1.0782 r6 1.4572 r7 1.3256 r8 1.0784 r9 1.0746 r10 1.0765 a1 118.202 a2 116.9934 a3 124.5057 a4 119.3087 a5 123.8675 a6 124.3833 a7 116.3797 a8 121.6148 a9 121.7647 Total atomic spin densities: (only nonzero and symmetry-unique contributions) 2 C 0.553917 3 C 0.003973 8 C 0.173658 12 C 0.000983 13 C 0.044428 CASSCF(9,9) ----------- State=2-B1\HF=-347.24355495 Geometry: r1 1.077717 r2 1.412287 r3 1.078968 r4 1.379399 r5 1.077957 r6 1.445030 r7 1.352743 r8 1.078224 r9 1.074189 r10 1.076000 a1 118.07056 a2 117.43433 a3 124.45223 a4 118.81638 a5 123.85015 a6 124.39098 a7 116.81136 a8 121.50101 a9 121.62202 Total atomic spin densities: (only nonzero and symmetry-equivalent elements) 2 C 0.4259 3 C -0.16285 8 C 0.3464 12 C -0.09725 13 C 0.20075 UBLYP ----- State=2-B1\HF=-349.3152107\S2=0.774486\S2-1=0.\S2A=0.750421 Geometry: r1 1.0981 r2 1.4124 r3 1.099 r4 1.3927 r5 1.0981 r6 1.4367 r7 1.3657 r8 1.0985 r9 1.0924 r10 1.0946 a1 117.8213 a2 117.282 a3 124.9852 a4 118.4359 a5 124.263 a6 124.9582 a7 116.4613 a8 121.7019 a9 121.5138 Total atomic spin densities (only symmetry-equivalent elements) 1 H -0.014743 2 C 0.328500 3 C -0.125835 6 H 0.004606 7 C 0.313728 11 H -0.014103 12 C -0.102331 15 C 0.290324 16 H 0.003682 17 H -0.013842 18 H -0.013108 UB3LYP ------ State=2-B1\HF=-349.4967319\S2=0.829606\S2-1=0.\S2A=0.754145 Geometry: r1 1.0905 r2 1.4048 r3 1.0915 r4 1.3814 r5 1.0905 r6 1.4322 r7 1.3535 r8 1.0908 r9 1.0853 r10 1.0875 a1 117.8946 a2 117.3333 a3 124.812 a4 118.5648 a5 124.1228 a6 124.7449 a7 116.5079 a8 121.7132 a9 121.4656 Total atomic spin densities: (only symmetry-equivalent elements) 1 H -0.019020 2 C 0.417387 3 C -0.222716 6 H 0.008915 7 C 0.390628 11 H -0.017888 12 C -0.166354 15 C 0.334252 16 H 0.006524 17 H -0.016714 18 H -0.015831 ROHF-CCSD --------- E(SCF) = -347.112035696491 a.u. Reference state : 0.7500000000. E(CCSD) = -348.343792951029 a.u. Expectation value of : 0.7750318614. Geometry: r1=1.0922606176 r2=1.4120227723 r3=1.0933420286 r4=1.3759323177 r5=1.0924537789 r6=1.4459033512 r7=1.3505563508 r8=1.0921943670 r9=1.0868316815 r10=1.0889074256 a1=118.1400312536 a2=117.4251866460 a3=124.3461114630 a4=118.9225757678 a5=123.7689269383 a6=124.1126431977 a7=116.7437090291 a8=121.7200862813 a9=121.5359794352 Mulliken population analysis based on CCSD density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.403 0.436 0.839 0.161 -0.032 2 C 6 3.371 2.787 6.158 -0.158 0.583 3 C 6 2.927 3.233 6.160 -0.160 -0.306 4 C 6 2.927 3.233 6.160 -0.160 -0.306 5 H 1 0.428 0.413 0.841 0.159 0.014 6 H 1 0.428 0.413 0.841 0.159 0.014 7 C 6 3.314 2.845 6.159 -0.159 0.468 8 C 6 3.314 2.845 6.159 -0.159 0.468 9 H 1 0.407 0.433 0.840 0.160 -0.026 11 H 1 0.407 0.433 0.840 0.160 -0.026 10 C 6 2.967 3.148 6.114 -0.114 -0.181 12 C 6 2.967 3.148 6.114 -0.114 -0.181 13 C 6 3.326 3.045 6.372 -0.372 0.281 15 C 6 3.326 3.045 6.372 -0.372 0.281 14 H 1 0.424 0.416 0.839 0.161 0.008 16 H 1 0.424 0.416 0.839 0.161 0.008 17 H 1 0.409 0.427 0.836 0.164 -0.018 19 H 1 0.409 0.427 0.836 0.164 -0.018 18 H 1 0.412 0.429 0.841 0.159 -0.017 20 H 1 0.412 0.429 0.841 0.159 -0.017 ------------------------------------------------------------------------ ROHF-CCSD(T) ------------ E(SCF) = -347.1095375739 Reference state : 0.7500000000. CCSD = -348.343528258181 CCSD(T) = -348.394774763589 Expectation value of : 0.7464219197. Geometry: r1=1.0945921746 r2=1.4120645575 r3=1.0954800673 r4=1.3844236080 r5=1.0946011179 r6=1.4433684158 r7=1.3582941019 r8=1.0941004741 r9=1.0884835803 r10=1.0906089235 a1=118.1225635325 a2=117.5779971210 a3=124.2761365157 a4=118.8431181410 a5=123.6964833398 a6=124.0365665807 a7=116.8971607715 a8=121.7227889529 a9=121.4649206720 Mulliken population analysis based on CCSD(T) density ------------------------------------------------------------------------ Center Sym nuc alpha beta total charge charge spin density ------------------------------------------------------------------------ 1 H 1 0.407 0.435 0.842 0.158 -0.029 2 C 6 3.330 2.825 6.156 -0.156 0.505 3 C 6 2.951 3.206 6.158 -0.158 -0.255 4 C 6 2.951 3.206 6.158 -0.158 -0.255 5 H 1 0.428 0.416 0.844 0.156 0.012 6 H 1 0.428 0.416 0.844 0.156 0.012 7 C 6 3.296 2.859 6.155 -0.155 0.437 8 C 6 3.296 2.859 6.155 -0.155 0.437 9 H 1 0.409 0.434 0.843 0.157 -0.024 11 H 1 0.409 0.434 0.843 0.157 -0.024 10 C 6 2.977 3.138 6.114 -0.114 -0.161 12 C 6 2.977 3.138 6.114 -0.114 -0.161 13 C 6 3.323 3.043 6.367 -0.367 0.280 15 C 6 3.323 3.043 6.367 -0.367 0.280 14 H 1 0.424 0.417 0.841 0.159 0.007 16 H 1 0.424 0.417 0.841 0.159 0.007 17 H 1 0.410 0.427 0.837 0.163 -0.017 19 H 1 0.410 0.427 0.837 0.163 -0.017 18 H 1 0.413 0.429 0.842 0.158 -0.016 20 H 1 0.413 0.429 0.842 0.158 -0.016 ------------------------------------------------------------------------ UHF-CCSD(T) ----------- calculation would take too long UHF-QCISD --------- E(SCF) = -347.1649237420 a.u. Reference state : 1.7516592 E(QCISD) = -348.346329893790 a.u. Projected <0|S^2 exp(T)|0> = 0.9834223410. Approximate spin mult. = 2.2211909787. Geometry: (Optimization done using ACESII with 5 spherical d-functions) r1=1.0925897009 r2=1.4108065598 r3=1.0935608928 r4=1.3783952412 r5=1.0926663893 r6=1.4455787175 r7=1.3506336004 r8=1.0923429686 r9=1.0870196312 r10=1.0891046651 a1=118.1468431042 a2=117.4634605999 a3=124.3578651541 a4=118.9276821101 a5=123.6988966389 a6=124.1010909468 a7=116.7600695246 a8=121.7206795326 a9=121.5570742919 Spin density and charges calculated with G98 revA7 using 6 cart. d-functions ----------------------------------- Spin Atomic Density Charge ----------------------------------- 1 H -0.029859 0.159676 2 C 0.578761 -0.156019 3 C -0.355577 -0.160142 4 C -0.355577 -0.160142 5 H 0.013916 0.158093 6 H 0.013916 0.158093 7 C 0.508556 -0.156649 8 C 0.508556 -0.156649 9 H -0.025932 0.158745 10 C -0.224587 -0.114433 11 H -0.025932 0.158745 12 C -0.224587 -0.114433 13 C 0.337245 -0.367957 14 H 0.007262 0.159951 15 C 0.337245 -0.367957 16 H 0.007262 0.159951 17 H -0.018233 0.162754 18 H -0.017102 0.157810 19 H -0.018233 0.162754 20 H -0.017102 0.157810 ----------------------------------- undecapentaenyl radical (C11H13) ******************************** Z-matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 0.0 C 7 r6 3 a5 2 180.0 H 8 r5 4 a4 2 0.0 C 8 r6 4 a5 2 180.0 C 10 r7 7 a6 3 180.0 H 10 r8 7 a7 3 0.0 C 12 r7 8 a6 4 180.0 H 12 r8 8 a7 4 0.0 C 13 r9 10 a8 7 180.0 H 13 r10 10 a9 7 0.0 C 15 r9 12 a8 8 180.0 H 15 r10 12 a9 8 0.0 H 17 r11 13 a10 10 180.0 H 17 r12 13 a11 10 0.0 H 19 r11 15 a10 12 180.0 H 19 r12 15 a11 12 0.0 CASSCF(11,11) ------------- State=2-A2\HF=-424.16097622 Geometry: r1 1.078897 r2 1.395634 r3 1.077847 r4 1.425217 r5 1.078877 r6 1.370058 r7 1.450430 r8 1.078130 r9 1.350044 r10 1.078155 r11 1.074289 r12 1.076086 a1 117.79149 a2 118.36452 a3 123.90066 a4 117.22440 a5 124.38936 a6 123.88789 a7 118.96430 a8 124.34366 a9 116.74535 a10 121.50381 a11 121.65289 Total atomic spin densities: (only nonzero and symmetry-equivalent elements) 2 C -0.16890 3 C 0.38125 8 C -0.13815 12 C 0.26875 13 C -0.07385 17 C 0.14645 UBLYP ----- State=2-A2\HF=-426.6878879\S2=0.776298\S2-1=0.\S2A=0.7505 Geometry: r1 1.0989 r2 1.4033 r3 1.0982 r4 1.4184 r5 1.099 r6 1.3879 r7 1.4395 r8 1.0982 r9 1.3638 r10 1.0984 r11 1.0925 r12 1.0947 a1 117.5529 a2 117.9702 a3 124.4128 a4 117.1775 a5 124.9339 a6 124.2873 a7 118.515 a8 124.9186 a9 116.4246 a10 121.7134 a11 121.5288 Total atomic spin densities: (only symmetry-equivalent elements) 1 H 0.004367 2 C -0.117669 3 C 0.284480 6 H -0.012765 7 C -0.110359 9 H 0.004061 12 C 0.265946 13 C -0.086887 14 H -0.011963 18 H 0.003129 19 C 0.243649 22 H -0.011010 23 H -0.011630 UB3LYP ------ State=2-A2\HF=-426.9063122\S2=0.846356\S2-1=0.\S2A=0.756339 Geometry: r1 1.0913 r2 1.3938 r3 1.0905 r4 1.4125 r5 1.0914 r6 1.3754 r7 1.4358 r8 1.0906 r9 1.3513 r10 1.0908 r11 1.0854 r12 1.0875 a1 117.6309 a2 118.0819 a3 124.2598 a4 117.1979 a5 124.7703 a6 124.1422 a7 118.6692 a8 124.719 a9 116.4593 a10 121.7151 a11 121.4974 Total atomic spin densities: (only symmetry-equivalent elements) 1 H 0.009050 2 C -0.222992 3 C 0.376207 6 H -0.017103 7 C -0.203376 9 H 0.008185 12 C 0.339833 13 C -0.144695 14 H -0.015557 18 H 0.005682 19 C 0.285622 22 H -0.013534 23 H -0.014294 C13H15 polyenyl radical *********************** Z-matrix: C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 0.0 C 7 r6 3 a5 2 180.0 H 8 r5 4 a4 2 0.0 C 8 r6 4 a5 2 180.0 C 10 r7 7 a6 3 180.0 H 10 r8 7 a7 3 0.0 C 12 r7 8 a6 4 180.0 H 12 r8 8 a7 4 0.0 C 13 r9 10 a8 7 180.0 H 13 r10 10 a9 7 0.0 C 15 r9 12 a8 8 180.0 H 15 r10 12 a9 8 0.0 C 17 r11 13 a10 10 180.0 H 17 r12 13 a11 10 0.0 C 19 r11 15 a10 12 180.0 H 19 r12 15 a11 12 0.0 H 23 r13 19 a12 15 180.0 H 23 r14 19 a13 15 0.0 H 21 r13 17 a12 13 180.0 H 21 r14 17 a13 13 0.0 CASSCF(13,13) ------------- Geometry: r1 1.409564 r2 1.383330 r3 1.434481 r4 1.364108 r5 1.077857 r6 1.078837 r7 1.077978 r8 1.078797 r9 1.453820 r10 1.348437 r11 1.078244 r12 1.078102 r13 1.074329 r14 1.076134 a1 118.04041 a2 117.52679 a3 124.38990 a4 118.57542 a5 123.93517 a6 124.33790 a7 117.08707 a8 123.91538 a9 119.05319 a10 124.31013 a11 116.70596 a12 121.51250 a13 121.66679 Total atomic spin densities: (only nonzero and symmetry-equivalent elements) 2 C 0.3809 3 C -0.1586 8 C 0.32345 12 C -0.11265 13 C 0.20565 19 C -0.05575 21 C 0.1075 UBLYP ----- State=2-B1\HF=-504.0601854\S2=0.77797\S2-1=0.\S2A=0.75057 Geometry: r1 1.0983 r2 1.4095 r3 1.0988 r4 1.3979 r5 1.0982 r6 1.4222 r7 1.3849 r8 1.0989 r9 1.4413 r10 1.0982 r11 1.3626 r12 1.0984 r13 1.0925 r14 1.0947 a1 117.7639 a2 117.4352 a3 124.8527 a4 118.0654 a5 124.441 a6 124.8996 a7 117.1146 a8 124.3025 a9 118.5638 a10 124.8919 a11 116.403 a12 121.7211 a13 121.5372 Total atomic spin densities: (only symmetry-equivalent elements) 1 1 H -0.011451 2 C 0.255456 3 C -0.107856 6 H 0.004032 7 C 0.249682 9 H -0.011203 12 C -0.097539 13 C 0.230164 14 H 0.003600 18 H -0.010357 19 C -0.075274 23 C 0.209517 24 H 0.002713 25 H -0.010008 26 H -0.009473 UB3LYP ------ State=2-B1\HF=-504.3154611\S2=0.864084\S2-1=0.\S2A=0.759182 Geometry: r1 1.0907 r2 1.4017 r3 1.0913 r4 1.3868 r5 1.0906 r6 1.4174 r7 1.3715 r8 1.0914 r9 1.438 r10 1.0906 r11 1.3498 r12 1.0908 r13 1.0854 r14 1.0876 a1 117.8371 a2 117.484 a3 124.6861 a4 118.197 a5 124.2995 a6 124.7238 a7 117.1194 a8 124.164 a9 118.7258 a10 124.6771 a11 116.4284 a12 121.7329 a13 121.4962 Total atomic spin densities: (only symmetry-equivalent elements) 1 H -0.016032 2 C 0.353846 3 C -0.214545 6 H 0.008769 7 C 0.340914 9 H -0.015481 12 C -0.185550 13 C 0.300800 14 H 0.007491 18 H -0.013768 19 C -0.128023 23 C 0.249802 24 H 0.005032 25 H -0.012508 26 H -0.011841 C41 polyenyl radical ********************* Z-Matrix: H C 1 r1 C 2 r2 1 a1 C 2 r2 1 a1 3 180.0 H 3 r3 2 a2 1 180.0 H 4 r3 2 a2 1 180.0 C 3 r4 2 a3 1 0.0 C 4 r4 2 a3 1 0.0 H 7 r5 3 a4 2 0.0 C 7 r6 3 a5 2 180.0 H 8 r5 4 a4 2 0.0 C 8 r6 4 a5 2 180.0 C 10 r7 7 a6 3 180.0 H 10 r8 7 a7 3 0.0 C 12 r7 8 a6 4 180.0 H 12 r8 8 a7 4 0.0 C 13 r9 10 a8 7 180.0 H 13 r10 10 a9 7 0.0 C 15 r9 12 a8 8 180.0 H 15 r10 12 a9 8 0.0 C 17 r11 13 a10 10 180.0 H 17 r12 13 a11 10 0.0 C 19 r11 15 a10 12 180.0 H 19 r12 15 a11 12 0.0 C 23 r13 19 a12 15 180.0 H 23 r14 19 a13 15 0.0 C 21 r13 17 a12 13 180.0 H 21 r14 17 a13 13 0.0 C 25 r15 23 a14 19 180.0 H 25 r16 23 a15 19 0.0 C 27 r15 21 a14 17 180.0 H 27 r16 21 a15 17 0.0 C 29 r17 25 a16 23 180.0 H 29 r18 25 a17 23 0.0 C 31 r17 27 a16 21 180.0 H 31 r18 27 a17 21 0.0 C 33 r19 29 a18 25 180.0 H 33 r20 29 a19 25 0.0 C 35 r19 31 a18 27 180.0 H 35 r20 31 a19 27 0.0 C 39 r21 35 a20 31 180.0 H 39 r22 35 a21 31 0.0 C 37 r21 33 a20 29 180.0 H 37 r22 33 a21 29 0.0 C 43 r23 37 a22 33 180.0 H 43 r24 37 a23 33 0.0 C 41 r23 39 a22 35 180.0 H 41 r24 39 a23 35 0.0 C 45 r25 43 a24 37 180.0 H 45 r26 43 a25 37 0.0 C 47 r25 41 a24 39 180.0 H 47 r26 41 a25 39 0.0 C 49 r27 45 a26 43 180.0 H 49 r28 45 a27 43 0.0 C 51 r27 47 a26 41 180.0 H 51 r28 47 a27 41 0.0 C 55 r29 51 a28 47 180.0 H 55 r30 51 a29 47 0.0 C 53 r29 49 a28 45 180.0 H 53 r30 49 a29 45 0.0 C 57 r31 55 a30 51 180.0 H 57 r32 55 a31 51 0.0 C 59 r31 53 a30 49 180.0 H 59 r32 53 a31 49 0.0 C 61 r33 57 a32 55 180.0 H 61 r34 57 a33 55 0.0 C 63 r33 59 a32 53 180.0 H 63 r34 59 a33 53 0.0 C 65 r35 61 a34 57 180.0 H 65 r36 61 a35 57 0.0 C 67 r35 63 a34 59 180.0 H 67 r36 63 a35 59 0.0 C 69 r37 65 a36 61 180.0 H 69 r38 65 a37 61 0.0 C 71 r37 67 a36 63 180.0 H 71 r38 67 a37 63 0.0 C 73 r39 69 a38 65 180.0 H 73 r40 69 a39 65 0.0 C 75 r39 71 a38 67 180.0 H 75 r40 71 a39 67 0.0 H 77 r41 73 a40 69 180.0 H 77 r42 73 a41 69 0.0 H 79 r41 75 a40 71 180.0 H 79 r42 75 a41 71 0.0 ROHF ---- State=2-B1\HF=-1577.3421339 Geometry: r1 1.0767 r2 1.4174 r3 1.0791 r4 1.3495 r5 1.0781 r6 1.4475 r7 1.3364 r8 1.0787 r9 1.4535 r10 1.0785 r11 1.3341 r12 1.0786 r13 1.4549 r14 1.0786 r15 1.3336 r16 1.0786 r17 1.4552 r18 1.0786 r19 1.3334 r20 1.0786 r21 1.4554 r22 1.0786 r23 1.3333 r24 1.0786 r25 1.4556 r26 1.0786 r27 1.3331 r28 1.0786 r29 1.4559 r30 1.0786 r31 1.3327 r32 1.0786 r33 1.4571 r34 1.0785 r35 1.3311 r36 1.0787 r37 1.4622 r38 1.0786 r39 1.3241 r40 1.0782 r41 1.0746 r42 1.0765 a1 118.1278 a2 117.114 a3 124.4343 a4 119.0197 a5 124.0254 a6 124.2583 a7 116.6919 a8 124.111 a9 119.1984 a10 124.1885 a11 116.6271 a12 124.1333 a13 119.2308 a14 124.1657 a15 116.6153 a16 124.1388 a17 119.2393 a18 124.1574 a19 116.6122 a20 124.1393 a21 119.2432 a22 124.1541 a23 116.6103 a24 124.1367 a25 119.2478 a26 124.1542 a27 116.6066 a28 124.127 a29 119.2598 a30 124.1597 a31 116.5943 a32 124.0972 a33 119.2949 a34 124.2097 a35 116.55 a36 123.9949 a37 119.4697 a38 124.2928 a39 116.3464 a40 121.6242 a41 121.7577 UHF --- State=2-B1\HF=-1577.5532588\S2=7.382232\S2-1=0.\S2A=25.992143 (!) Geometry: r1 1.0786 r2 1.404 r3 1.0786 r4 1.404 r5 1.0786 r6 1.404 r7 1.404 r8 1.0786 r9 1.404 r10 1.0786 r11 1.404 r12 1.0787 r13 1.404 r14 1.0787 r15 1.404 r16 1.0787 r17 1.404 r18 1.0786 r19 1.4039 r20 1.0787 r21 1.4042 r22 1.0786 r23 1.4036 r24 1.0787 r25 1.4046 r26 1.0786 r27 1.4031 r28 1.0787 r29 1.4056 r30 1.0787 r31 1.4013 r32 1.0787 r33 1.4092 r34 1.0785 r35 1.3944 r36 1.0788 r37 1.4238 r38 1.0784 r39 1.368 r40 1.0784 r41 1.0742 r42 1.0759 a1 117.9692 a2 117.9675 a3 124.0675 a4 117.9733 a5 124.0659 a6 124.0658 a7 117.9762 a8 124.0641 a9 117.9795 a10 124.0642 a11 117.9797 a12 124.0642 a13 117.9797 a14 124.0644 a15 117.9796 a16 124.0643 a17 117.9797 a18 124.0652 a19 117.9792 a20 124.066 a21 117.9796 a22 124.0727 a23 117.9635 a24 124.0665 a25 118.0015 a26 124.0732 a27 117.9392 a28 124.0632 a29 118.0175 a30 124.0886 a31 117.9109 a32 124.0186 a33 118.0843 a34 124.1625 a35 117.7575 a36 123.9062 a37 118.4279 a38 124.3262 a39 117.2183 a40 121.4471 a41 121.4563 BLYP ----- State=2-B1\HF=-1587.2620408\S2=0.797758\S2-1=0.\S2A=0.751761 Geometry: r1 1.0985 r2 1.4062 r3 1.0986 r4 1.4041 r5 1.0985 r6 1.4084 r7 1.402 r8 1.0986 r9 1.4106 r10 1.0985 r11 1.3998 r12 1.0986 r13 1.4129 r14 1.0985 r15 1.3976 r16 1.0986 r17 1.4153 r18 1.0985 r19 1.3952 r20 1.0986 r21 1.4179 r22 1.0985 r23 1.3926 r24 1.0986 r25 1.421 r26 1.0985 r27 1.3894 r28 1.0987 r29 1.4251 r30 1.0984 r31 1.385 r32 1.0987 r33 1.4317 r34 1.0983 r35 1.3776 r36 1.0988 r37 1.4457 r38 1.0983 r39 1.3596 r40 1.0984 r41 1.0926 r42 1.0948 a1 117.7051 a2 117.5997 a3 124.7496 a4 117.7559 a5 124.5901 a6 124.7483 a7 117.5492 a8 124.5904 a9 117.807 a10 124.746 a11 117.4986 a12 124.5904 a13 117.8594 a14 124.7429 a15 117.447 a16 124.5895 a17 117.9141 a18 124.7396 a19 117.393 a20 124.5866 a21 117.9733 a22 124.7372 a23 117.3337 a24 124.5793 a25 118.0416 a26 124.7382 a27 117.2635 a28 124.564 a29 118.1263 a30 124.7405 a31 117.174 a32 124.5035 a33 118.284 a34 124.8106 a35 116.9676 a36 124.3421 a37 118.6697 a38 124.8397 a39 116.3516 a40 121.7303 a41 121.5563 Total atomic spin densities: (only symmetry-equivalent elements) 1 1 H -0.005220 2 C 0.117521 3 C -0.065210 6 H 0.002575 7 C 0.116986 9 H -0.005197 10 C -0.064322 13 C 0.115389 14 H 0.002538 17 C -0.062556 18 H -0.005128 21 C 0.112756 22 H 0.002464 25 C -0.059932 26 H -0.005014 29 C 0.109123 30 H 0.002354 33 C -0.056473 34 H -0.004857 37 C 0.104532 38 H 0.002209 41 C -0.052194 42 H -0.004658 45 C 0.099014 46 H 0.002029 49 C -0.047087 50 H -0.004420 53 C 0.092563 54 H 0.001815 57 C -0.041077 58 H -0.004141 61 C 0.085102 62 H 0.001562 65 C -0.033921 66 H -0.003818 69 C 0.075574 70 H 0.001262 73 C -0.024810 74 H -0.003404 77 C 0.067623 78 H 0.000896 81 H -0.003236 82 H -0.003061 B3LYP ----- State=2-B1\HF=-1588.0313358\S2=1.232759\S2-1=0.\S2A=0.987852 Geometry: r1 1.0909 r2 1.3978 r3 1.091 r4 1.3941 r5 1.0909 r6 1.4016 r7 1.3904 r8 1.0911 r9 1.4053 r10 1.0909 r11 1.3868 r12 1.0911 r13 1.409 r14 1.0909 r15 1.3832 r16 1.091 r17 1.4127 r18 1.0909 r19 1.3796 r20 1.0911 r21 1.4166 r22 1.0909 r23 1.376 r24 1.0911 r25 1.4207 r26 1.0909 r27 1.3721 r28 1.0911 r29 1.4253 r30 1.0909 r31 1.3677 r32 1.0911 r33 1.4316 r34 1.0908 r35 1.3611 r36 1.0912 r37 1.4442 r38 1.0907 r39 1.3459 r40 1.0907 r41 1.0855 r42 1.0877 a1 117.7837 a2 117.6521 a3 124.5971 a4 117.8674 a5 124.4409 a6 124.5945 a7 117.5729 a8 124.4401 a9 117.9505 a10 124.5908 a11 117.4938 a12 124.4383 a13 118.0355 a14 124.5804 a15 117.4184 a16 124.4356 a17 118.1111 a18 124.5816 a19 117.3337 a20 124.4314 a21 118.2043 a22 124.5718 a23 117.2521 a24 124.4187 a25 118.2998 a26 124.5676 a27 117.1605 a28 124.4096 a29 118.3988 a30 124.5661 a31 117.0716 a32 124.3539 a33 118.5362 a34 124.6275 a35 116.9004 a36 124.1997 a37 118.884 a38 124.6249 a39 116.3579 a40 121.7375 a41 121.5399 Total atomic spin densities: (only symmetry-equivalent elements) 1 H -0.011243 2 C 0.253386 3 C -0.210795 6 H 0.009012 7 C 0.251829 9 H -0.011176 10 C -0.207311 13 C 0.247171 14 H 0.008858 17 C -0.200304 18 H -0.010977 21 C 0.239422 22 H 0.008549 25 C -0.189727 26 H -0.010644 29 C 0.228528 30 H 0.008081 33 C -0.175567 34 H -0.010177 37 C 0.214410 38 H 0.007455 41 C -0.157853 42 H -0.009571 45 C 0.197036 46 H 0.006673 49 C -0.136706 50 H -0.008824 53 C 0.176524 54 H 0.005739 57 C -0.112295 58 H -0.007941 61 C 0.153101 62 H 0.004662 65 C -0.084740 66 H -0.006932 69 C 0.126077 70 H 0.003449 73 C -0.053603 74 H -0.005768 77 C 0.101008 78 H 0.002112 81 H -0.005064 82 H -0.004791