3
STEP1: h2o, Energy=-76.2749203756 Hartree
8	0.000000	0.000000	0.118808
1	0.000000	0.753251	-0.475230
1	0.000000	-0.753251	-0.475230

3
STEP1: s1, Energy=-93.2032244696 Hartree
6	0.000000	0.000000	-0.509381
1	0.000000	0.000000	-1.577393
7	0.000000	0.000000	0.661954

6
STEP1: s7, Energy=-169.4803752437 Hartree
6	0.089869	0.411256	0.000006
1	-0.032564	1.495087	-0.000089
7	1.248130	-0.103653	0.000023
1	1.162773	-1.123787	-0.000168
8	-1.073884	-0.302964	0.000015
1	-1.815261	0.310445	-0.000062

3
STEP1: h2o_pcm, Energy=-76.2829514525 Hartree
8	0.000000	0.000000	0.119674
1	0.000000	0.752408	-0.478695
1	0.000000	-0.752408	-0.478695

3
STEP1: s1_pcm, Energy=-93.2099636178 Hartree
6	0.000000	0.000000	-0.508571
1	0.000000	0.000000	-1.579427
7	0.000000	0.000000	0.661551

6
STEP1: s7_pcm, Energy=-169.4911546632 Hartree
6	0.083673	0.415124	-0.000012
1	-0.045680	1.496513	0.000020
7	1.246208	-0.102881	0.000005
8	-1.065313	-0.305583	0.000000
1	-1.815801	0.300621	0.000017
1	1.158492	-1.123040	0.000000

9
STEP1: cr_1_fg, Energy=-245.7757657662 Hartree
6	1.355796	-0.776296	0.015987
1	0.554504	-1.492313	0.038040
7	2.156741	0.078770	-0.013339
8	-1.569908	-1.165296	0.060682
1	-2.384985	-1.388841	-0.392342
1	-1.519625	-0.198228	0.014284
8	-0.811085	1.583323	-0.071354
1	-0.983856	2.291319	0.553949
1	0.149943	1.550232	-0.131107

9
STEP1: cr_1_pcm, Energy=-245.7899612457 Hartree
6	2.124378	0.081110	0.016508
1	1.128072	-0.349386	0.033464
7	3.198629	0.546673	-0.009063
8	-0.643850	-1.113388	0.069960
1	-0.863141	-1.818918	-0.545202
1	-1.410582	-0.515633	0.026930
8	-2.847819	0.623488	-0.055277
1	-3.346388	0.786101	0.751726
1	-2.711283	1.503668	-0.419993

9
STEP1: ts1, Energy= -245.7018205955 Hartree, Imaginary Freq= -1533.1268 cm^-1
6	-1.215337	-0.229253	0.011728
1	-2.215854	0.177536	0.042156
7	-0.602088	-1.264329	-0.009739
8	-0.267418	1.273847	0.104058
1	-0.508873	1.855119	-0.628377
1	0.870621	0.679314	-0.016408
8	1.585102	-0.187606	-0.106824
1	2.152599	-0.246400	0.669341
1	0.666675	-0.929673	-0.046773

9
STEP1: ts1_pcm, Energy= -245.7138191885 Hartree, Imaginary Freq= -1406.6809 cm^-1
6	-1.200232	-0.222924	0.003503
1	-2.213106	0.161636	-0.007836
7	-0.593374	-1.270006	0.001395
8	-0.299326	1.237392	0.111565
1	-0.580318	1.821355	-0.607082
1	0.863352	0.694013	-0.023688
8	1.597851	-0.157133	-0.115109
1	2.162496	-0.204274	0.667453
1	0.734390	-0.887218	-0.031279

9
STEP1: cp_1_fg, Energy=-245.7633882325 Hartree
6	-1.290209	-0.079276	-0.028152
1	-2.361754	0.094304	-0.135976
7	-0.816366	-1.248561	0.026929
8	-0.541060	1.078924	0.048161
1	-1.125327	1.832265	-0.082445
1	1.521110	0.665582	-0.023757
8	2.084064	-0.113714	-0.085742
1	2.873566	0.117543	0.408085
1	0.204183	-1.215790	0.115153

9
STEP1: cp_1_pcm, Energy=-245.7790428494 Hartree
6	-1.350914	0.222639	-0.172727
1	-2.085720	0.836792	-0.690177
7	-1.552774	-1.014743	0.032944
8	-0.226342	0.884470	0.224386
1	-0.300522	1.815204	-0.022758
1	1.569751	0.093177	-0.011169
8	2.436462	-0.296020	-0.184403
1	2.865598	-0.271159	0.674888
1	-0.755168	-1.414248	0.535105

6
STEP2: s7, Energy=-169.4803752437 Hartree
6	0.089869	0.411256	0.000006
1	-0.032564	1.495087	-0.000089
7	1.248130	-0.103653	0.000023
1	1.162773	-1.123787	-0.000168
8	-1.073884	-0.302964	0.000015
1	-1.815261	0.310445	-0.000062

6
STEP2: s8, Energy=-169.5056476325 Hartree
6	0.161874	0.389634	0.002778
1	0.137569	1.493882	0.001301
8	1.198229	-0.247009	0.006535
7	-1.090797	-0.159505	-0.048819
1	-1.169957	-1.154525	0.103708
1	-1.889108	0.415442	0.167774

6
STEP2: s7_pcm, Energy=-169.4946562086 Hartree
6	-0.090485	0.407187	0.000000
7	-1.116647	-0.349108	0.000000
8	1.163575	-0.084810	0.000000
1	-0.081759	1.496611	-0.000001
1	-1.952457	0.233381	-0.000001
1	1.085051	-1.050877	-0.000002

6
STEP2: s8_pcm, Energy=-169.5165739246 Hartree
6	0.150769	0.389294	0.002963
1	0.128838	1.489734	0.003442
8	1.202960	-0.244003	0.003670
7	-1.082755	-0.161636	-0.032936
1	-1.182723	-1.161159	0.074407
1	-1.895122	0.419132	0.105573

9
STEP2: cp_2_fg, Energy=-245.7802723348 Hartree
6	-1.204580	-0.039842	-0.000786
7	-0.642060	1.113566	0.015162
8	1.908260	0.035936	-0.090158
8	-0.529318	-1.186788	0.014479
1	-2.281493	-0.215785	-0.025757
1	1.307419	0.801463	-0.039856
1	-1.354383	1.838697	-0.013501
1	2.588984	0.197006	0.567140
1	0.429837	-0.970474	0.015985

9
STEP2: cr_2_pcm, Energy=-245.7885942117 Hartree
6	-1.217498	-0.046680	0.005001
7	-0.663577	1.108580	0.005845
8	1.929783	0.052318	-0.095211
8	-0.518245	-1.188281	0.009303
1	-2.291216	-0.234424	0.001068
1	1.323691	0.808896	-0.001214
1	-1.387028	1.824507	-0.001803
1	2.576210	0.159792	0.609339
1	0.436066	-0.951046	0.008955

9
STEP2: ts2, Energy= -245.7589552285 Hartree, Imaginary Freq= -1669.4966 cm^-1
6	-1.087177	-0.114621	0.009690
7	-0.544713	1.080458	0.010862
8	1.625852	0.092223	-0.099059
8	-0.375670	-1.182554	0.004859
1	-2.173206	-0.243368	0.015292
1	0.728818	0.881495	-0.019380
1	-1.189171	1.859131	-0.010331
1	2.218856	0.098782	0.658568
1	0.749303	-0.748868	-0.024724

9
STEP2: ts2_pcm, Energy= -245.7687388958 Hartree, Imaginary Freq= -1585.6738 cm^-1
6	-1.097876	-0.100774	0.016850
7	-0.536644	1.075295	-0.004888
8	1.644819	0.085062	-0.096231
8	-0.383188	-1.182606	-0.001653
1	-2.180069	-0.224185	0.049924
1	0.691498	0.885034	-0.019245
1	-1.155192	1.875770	0.020072
1	2.209708	0.106125	0.684284
1	0.684772	-0.784821	-0.018841

9
STEP2: cp_2_fg, Energy=-245.7958305839 Hartree
6	-1.200829	-0.198778	-0.020277
7	-0.751639	1.077405	0.056265
8	1.968209	0.145301	-0.081895
8	-0.492274	-1.199266	0.019550
1	-2.298010	-0.270723	-0.099529
1	0.250227	1.243510	0.041355
1	-1.389392	1.837319	-0.112645
1	2.740311	-0.121599	0.420426
1	1.355836	-0.605951	-0.023040

9
STEP2: cp_2_pcm, Energy=-245.8071447131 Hartree
6	-1.208858	-0.251696	-0.007743
7	-0.872149	1.049321	0.033181
8	2.040455	0.194628	-0.093788
8	-0.404329	-1.189245	0.007477
1	-2.292897	-0.425298	-0.045158
1	0.104747	1.317476	0.025355
1	-1.584979	1.758029	-0.040431
1	2.690602	-0.041674	0.573365
1	1.351707	-0.486674	-0.008454

3
STEP3: h2o, Energy=-76.2749203756 Hartree
8	0.000000	0.000000	0.118808
1	0.000000	0.753251	-0.475230
1	0.000000	-0.753251	-0.475230

4
STEP3: nh3, Energy=-56.4155231052 Hartree
7	0.000000	0.000000	0.111565
1	0.000000	0.943103	-0.260318
1	-0.816751	-0.471552	-0.260318
1	0.816751	-0.471552	-0.260318

6
STEP3: s8, Energy=-169.5056476325 Hartree
6	0.161874	0.389634	0.002778
1	0.137569	1.493882	0.001301
8	1.198229	-0.247009	0.006535
7	-1.090797	-0.159505	-0.048819
1	-1.169957	-1.154525	0.103708
1	-1.889108	0.415442	0.167774

5
STEP3: s9, Energy=-189.3622984361 Hartree
6	0.132941	0.400341	-0.000025
8	-1.122029	-0.092804	0.000018
8	1.139800	-0.262196	0.000010
1	0.095627	1.495864	0.000004
1	-1.035444	-1.057907	-0.000083

3
STEP3: h2o_pcm, Energy=-76.2829514525 Hartree
8	0.000000	0.000000	0.119674
1	0.000000	0.752408	-0.478695
1	0.000000	-0.752408	-0.478695

4
STEP3: nh3_pcm, Energy=-56.4215721127 Hartree
7	0.000028	-0.000005	0.116667
1	-0.425410	0.835570	-0.272190
1	-0.511116	-0.786073	-0.272201
1	0.936333	-0.049464	-0.272276

6
STEP3: s8_pcm, Energy=-169.5165739246 Hartree
6	0.150769	0.389294	0.002963
1	0.128838	1.489734	0.003442
8	1.202960	-0.244003	0.003670
7	-1.082755	-0.161636	-0.032936
1	-1.182723	-1.161159	0.074407
1	-1.895122	0.419132	0.105573

5
STEP3: s9_pcm, Energy=-189.3693100434 Hartree
6	-0.129075	0.401010	0.000005
8	1.118299	-0.092352	-0.000001
8	-1.140197	-0.262747	-0.000001
1	-0.098948	1.495158	-0.000012
1	1.048581	-1.060425	-0.000002

12
STEP3: cr_3_fg, Energy=-322.0799018250 Hartree
6	-1.458970	-0.238234	-0.270816
8	1.756097	-1.355339	-0.167825
7	-0.645301	-0.087321	0.833625
8	-2.589966	0.200377	-0.364640
8	1.819677	1.437918	-0.073131
1	0.121320	-0.751271	0.899378
1	-0.946621	-0.762942	-1.094186
1	0.912168	1.344515	0.248633
1	1.793724	2.197286	-0.659828
1	-1.128875	0.146409	1.691583
1	2.520943	-1.933808	-0.155216
1	2.111806	-0.463184	-0.296079

12
STEP3: cr_3_pcm, Energy=-322.0936280930 Hartree
6	-1.650704	-0.444899	0.374323
8	2.702973	-1.093524	0.063342
7	-1.608695	0.906693	0.151036
8	-1.743530	-1.286724	-0.506528
8	1.395283	1.403425	-0.135921
1	-1.837205	1.502640	0.936245
1	-1.534397	-0.709532	1.436032
1	0.429710	1.337189	-0.093069
1	1.555993	1.958812	-0.904859
1	-1.955363	1.220173	-0.748415
1	3.396928	-0.946423	0.710832
1	2.271616	-0.225739	-0.007096

12
STEP3: ts3, Energy= -322.0086118434 Hartree, Imaginary Freq= -1108.8340 cm^-1
6	0.957872	-0.051150	0.402955
8	-0.326142	1.246637	-0.337726
7	0.132193	-1.143784	-0.281190
8	2.084376	0.149992	0.021784
8	-2.089157	-0.189715	0.270601
1	0.440026	-2.054957	0.058105
1	0.582193	0.088975	1.423214
1	-0.976854	-0.930423	-0.088602
1	-2.897531	-0.189190	-0.248048
1	0.347659	-1.078384	-1.276810
1	-0.150293	2.107009	0.056794
1	-1.370401	0.715053	-0.011328

12
STEP3: ts3_pcm, Energy= -322.0305496881 Hartree, Imaginary Freq= -740.5037 cm^-1
6	1.069050	-0.062354	0.406967
8	-0.478084	1.329033	-0.261267
7	0.242623	-1.164146	-0.193118
8	2.115409	0.238323	-0.104330
8	-2.166005	-0.287415	0.200067
1	0.501662	-2.055144	0.238263
1	0.753985	0.148178	1.429986
1	-0.819739	-0.977636	-0.052834
1	-2.845363	-0.330797	-0.479763
1	0.454789	-1.224336	-1.190923
1	-0.426396	2.111066	0.298489
1	-1.502156	0.612283	-0.008956

12
STEP3: cp_3_fg, Energy=-322.0683832997 Hartree
6	-1.275841	-0.207000	0.388520
8	-0.551524	-1.151756	-0.279446
7	0.850837	1.828270	-0.119092
8	-2.326063	0.229652	-0.000037
8	2.347716	-0.797136	0.149498
1	0.951763	2.645551	0.474258
1	-0.769712	0.053441	1.319241
1	1.722883	1.307866	-0.063673
1	2.860739	-1.596728	0.018553
1	0.770177	2.175693	-1.069407
1	-1.035722	-1.328174	-1.099820
1	1.438031	-1.059631	-0.036749

12
STEP3: cp_3_pcm, Energy=-322.0605368180 Hartree
6	-0.896054	-0.111372	0.369873
8	-0.064174	-1.153841	-0.175279
7	-0.128800	1.242781	-0.192800
8	-2.109457	-0.101974	0.009998
8	2.469717	-0.016963	0.173791
1	-0.525444	2.068479	0.253871
1	-0.627311	-0.058128	1.438801
1	0.886744	1.210611	-0.046102
1	3.231083	-0.188512	-0.387628
1	-0.320718	1.301458	-1.193332
1	-0.563642	-1.479212	-0.936785
1	1.828516	-0.703700	-0.066539

5
STEP4: s12, Energy=-206.2421337687 Hartree
6	-0.628008	0.417087	0.000005
1	-0.763466	1.505184	0.000010
8	-1.510246	-0.394720	0.000007
7	0.741307	0.052819	-0.000003
6	1.904056	-0.203279	-0.000012

5
STEP4: s9, Energy=-189.3622984361 Hartree
6	0.132941	0.400341	-0.000025
8	-1.122029	-0.092804	0.000018
8	1.139800	-0.262196	0.000010
1	0.095627	1.495864	0.000004
1	-1.035444	-1.057907	-0.000083

5
STEP4: s12_pcm, Energy=-206.2489018054 Hartree
6	-0.633664	0.425314	0.000043
1	-0.775035	1.509415	-0.000011
8	-1.500104	-0.403441	-0.000015
7	0.741461	0.058343	0.000006
6	1.897938	-0.207028	-0.000029

5
STEP4: s9_pcm, Energy=-189.3693100434 Hartree
6	-0.129075	0.401010	0.000005
8	1.118299	-0.092352	-0.000001
8	-1.140197	-0.262747	-0.000001
1	-0.098948	1.495158	-0.000012
1	1.048581	-1.060425	-0.000002

11
STEP4: cr_4_fg, Energy=-358.8563462507 Hartree
6	-1.513880	-0.185157	0.354902
1	-1.046148	0.257085	1.239182
8	-0.712617	-1.169695	-0.147582
1	-1.163305	-1.503346	-0.938677
8	-2.572588	0.125875	-0.117959
6	1.488669	1.482265	-0.096115
7	0.683863	2.331526	-0.027000
8	2.222625	-1.426966	0.008255
1	2.623536	-2.170779	0.462570
1	1.271953	-1.579392	0.070872
1	2.178834	0.659386	-0.139382

11
STEP4: cr_4_pcm, Energy=-358.8730694645 Hartree
6	-2.209878	0.489994	0.349050
1	-1.662186	0.676997	1.277740
8	-1.829296	-0.692391	-0.179265
1	-2.326478	-0.824151	-1.003239
8	-3.034916	1.224723	-0.135577
6	3.061626	0.408789	-0.022361
7	3.893544	1.231744	-0.066631
8	0.916418	-1.737908	0.008872
1	0.917844	-2.427692	0.679277
1	-0.003553	-1.442688	-0.017632
1	2.291432	-0.352763	0.017896

11
STEP4: ts4, Energy= -358.7696538598 Hartree, Imaginary Freq= -309.7633 cm^-1
6	-1.309578	-0.125374	0.425503
1	-0.991563	-0.010000	1.453677
8	-0.223279	-1.227225	-0.155302
1	-0.377576	-1.259609	-1.112443
8	-2.330306	-0.103312	-0.145675
6	1.105960	1.699335	-0.111237
7	-0.061556	1.460685	-0.079169
8	2.209994	-0.749077	0.006019
1	2.764427	-0.980028	0.757535
1	0.801496	-1.027122	-0.021754
1	2.204546	0.245116	-0.048761

11
STEP4: ts4_pcm, Energy= -358.7917603840 Hartree, Imaginary Freq= -325.7153 cm^-1
6	-1.178861	-0.265081	0.435198
1	-0.886293	-0.308527	1.478680
8	-0.124770	-1.354544	-0.225598
1	-0.310679	-1.413709	-1.177631
8	-2.222765	-0.202291	-0.110989
6	0.515177	2.271915	-0.212030
7	-0.045848	1.248923	0.028917
8	2.283027	-0.603851	0.010413
1	2.872375	-1.034786	0.639767
1	0.855521	-1.073476	-0.118644
1	2.288189	0.332533	0.245800

11
STEP4: cp_4_fg, Energy=-358.8169340487 Hartree
6	1.614600	0.094276	0.348068
1	1.336741	0.667221	1.234585
8	-0.628443	1.658299	0.053580
1	-0.792341	2.447667	-0.466438
8	2.564371	0.275812	-0.356909
6	-0.153716	-1.788335	-0.063087
7	0.690741	-0.971013	0.101233
8	-2.792134	-0.176378	-0.129345
1	-3.499390	-0.335663	0.500408
1	-1.450894	1.148208	-0.017275
1	-2.344958	-1.027854	-0.208407

11
STEP4: cp_4_pcm, Energy=-358.8276052791 Hartree
6	1.650078	0.118820	0.268019
1	1.648719	0.613317	1.239881
8	-0.623605	1.583321	0.344323
1	-0.822489	2.470725	0.032955
8	2.330355	0.394309	-0.678739
6	-0.030523	-1.883850	0.222226
7	0.740308	-0.983111	0.223852
8	-2.733401	-0.166335	-0.375717
1	-3.621565	-0.090992	-0.012570
1	-1.407122	1.065134	0.095069
1	-2.483814	-1.076584	-0.182706

3
STEP5: s1, Energy=-93.2032244696 Hartree
6	0.000000	0.000000	-0.509381
1	0.000000	0.000000	-1.577393
7	0.000000	0.000000	0.661954

5
STEP5: s12, Energy=-206.2421337687 Hartree
6	-0.628008	0.417087	0.000005
1	-0.763466	1.505184	0.000010
8	-1.510246	-0.394720	0.000007
7	0.741307	0.052819	-0.000003
6	1.904056	-0.203279	-0.000012

2
STEP5: s13, Energy=-113.0781691980 Hartree
6	0.000000	0.000000	-0.651403
8	0.000000	0.000000	0.488552

5
STEP5: s12_pcm, Energy=-206.2489018054 Hartree
6	-0.633664	0.425314	0.000043
1	-0.775035	1.509415	-0.000011
8	-1.500104	-0.403441	-0.000015
7	0.741461	0.058343	0.000006
6	1.897938	-0.207028	-0.000029

2
STEP5: s13_pcm, Energy=-113.0784988262 Hartree
6	0.000000	0.000000	-0.650621
8	0.000000	0.000000	0.487966

3
STEP5: s1_pcm, Energy=-93.2099636178 Hartree
6	0.000000	0.000000	-0.508571
1	0.000000	0.000000	-1.579427
7	0.000000	0.000000	0.661551

8
STEP5: cr_5_fg, Energy=-282.5261831646 Hartree
6	-0.852858	-0.535255	0.030097
1	-0.012403	-1.231634	0.099205
7	-0.391212	0.815153	0.008230
6	0.101105	1.897730	-0.000505
8	-2.019202	-0.807064	-0.025347
8	2.233699	-0.666812	-0.022438
1	3.071966	-1.122188	0.085385
1	2.473463	0.263915	-0.037479

8
STEP5: cr_5_pcm, Energy=-282.5358015547 Hartree
6	-0.373929	-0.571025	0.001071
1	0.687570	-0.301599	-0.001035
7	-1.224818	0.578476	-0.002357
6	-1.886515	1.563310	-0.004673
8	-0.839709	-1.677445	0.005880
8	2.702378	0.405176	-0.010956
1	3.310397	0.136434	-0.706536
1	3.237082	0.340273	0.786290

8
STEP5: ts5, Energy= -282.4772818622 Hartree, Imaginary Freq= -794.7501 cm^-1
6	-0.972838	-0.439124	0.002706
1	0.185354	-0.953659	0.004009
7	0.000641	1.455333	0.035968
6	1.189634	1.365511	-0.017691
8	-2.108927	-0.360071	-0.004977
8	1.465792	-1.246555	-0.088453
1	1.867007	-1.649747	0.689986
1	1.787457	-0.289234	-0.108412

8
STEP5: ts5_pcm, Energy= -282.5003549941 Hartree, Imaginary Freq= -254.5396 cm^-1
6	-1.133342	-0.282786	-0.001237
1	-0.193770	-1.009941	-0.012228
7	0.481688	1.250399	-0.056221
6	1.608630	1.621959	0.057337
8	-2.170406	0.168868	0.022966
8	1.049292	-1.700115	-0.090604
1	1.180400	-2.452788	0.499065
1	1.758732	-1.075121	0.111215

8
STEP5: cp_5_fg, Energy=-282.5692342845 Hartree
6	-1.518403	-0.883154	0.032349
1	0.782750	-1.990221	0.042244
7	0.534305	2.347211	0.012252
6	1.100217	1.320840	-0.001541
8	-2.418704	-0.188342	-0.017693
8	1.691505	-1.690766	-0.060483
1	2.223243	-2.391514	0.323787
1	1.580578	0.358007	-0.011239

8
STEP5: cp_5_pcm, Energy=-282.5799417421 Hartree
6	-2.618698	0.181239	0.002531
1	-0.665026	-1.079135	-0.014695
7	3.629780	0.945348	0.008077
6	2.673825	0.269082	0.006860
8	-3.572089	0.801145	0.007967
8	0.197884	-1.504485	-0.084770
1	0.130030	-2.257322	0.510533
1	1.789422	-0.356186	0.005702

2
STEP6: s13, Energy=-113.0781691980 Hartree
6	0.000000	0.000000	-0.651403
8	0.000000	0.000000	0.488552

5
STEP6: s14, Energy=-189.2895435574 Hartree
6	0.004733	0.605727	0.000003
8	1.118793	-0.086163	-0.000004
1	0.919945	-1.043484	0.000036
8	-1.010225	-0.269785	-0.000007
1	-1.816888	0.256706	0.000029

2
STEP6: s13_pcm, Energy=-113.0784988262 Hartree
6	0.000000	0.000000	-0.650621
8	0.000000	0.000000	0.487966

5
STEP6: s14_pcm, Energy=-189.2993308545 Hartree
6	-0.002990	0.598150	-0.000012
8	1.122119	-0.080411	-0.000004
1	0.947696	-1.043264	0.000011
8	-1.009778	-0.268280	0.000011
1	-1.828490	0.243893	0.000002

8
STEP6: cr_6_fg, Energy=-265.6406865342 Hartree
6	2.149838	0.117770	-0.068077
8	1.406592	-0.739772	0.053063
8	-1.703609	-1.020098	-0.102544
1	-0.888594	-1.514145	0.023543
1	-2.335953	-1.459765	0.471160
8	-0.627049	1.649816	0.088114
1	-1.151046	0.842367	0.002010
1	-1.130902	2.305353	-0.397311

8
STEP6: cr_6_pcm, Energy=-265.6526123964 Hartree
6	2.439253	0.286096	0.010926
8	1.577061	-0.457525	-0.012997
8	-1.529650	-1.236008	-0.079323
1	-0.759474	-1.782237	0.106717
1	-2.227218	-1.644691	0.442915
8	-1.104786	1.582657	0.050783
1	-1.276891	0.628610	0.013475
1	-1.912932	1.968746	-0.296370

8
STEP6: ts6, Energy= -265.5475605287 Hartree, Imaginary Freq= -1013.2377 cm^-1
6	1.321617	-0.193864	-0.031598
8	0.545243	-1.141573	0.025710
8	-1.593027	-0.073316	-0.115624
1	-0.727336	-0.767757	-0.020445
1	-2.136804	-0.085609	0.681339
8	0.409267	1.137618	0.065215
1	-0.926428	0.757981	-0.083146
1	0.969005	1.876734	-0.190565

8
STEP6: ts6_pcm, Energy= -265.5645220125 Hartree, Imaginary Freq= -541.0391 cm^-1
6	1.326544	-0.160989	-0.049515
8	0.591376	-1.141056	0.033983
8	-1.637865	-0.062125	-0.117747
1	-0.893526	-0.773205	-0.001063
1	-2.237627	-0.072717	0.643930
8	0.442073	1.103742	0.068514
1	-0.977801	0.743683	-0.055303
1	0.985023	1.863690	-0.168474

8
STEP6: cp_6_fg, Energy=-265.5774833124 Hartree
6	1.423859	-0.184977	0.010618
8	0.542562	-1.141511	0.002946
8	-1.955928	0.052716	-0.079049
1	-0.383117	-0.796339	-0.012447
1	-2.735739	-0.041401	0.474284
8	0.761351	1.003430	0.004664
1	-1.664764	0.961693	0.045824
1	1.456598	1.668832	0.000142

8
STEP6: cp_6_pcm, Energy=-265.5924978636 Hartree
6	1.421977	-0.335120	0.006027
8	0.363946	-1.100168	0.000157
8	-2.026483	0.177038	-0.084063
1	-0.485900	-0.580663	-0.005025
1	-2.749680	-0.169631	0.449403
8	1.023770	0.943543	0.007126
1	-2.011177	1.116917	0.126112
1	1.825037	1.480796	0.007585

3
STEP7: s1, Energy=-93.2032244696 Hartree
6	0.000000	0.000000	-0.509381
1	0.000000	0.000000	-1.577393
7	0.000000	0.000000	0.661954

3
STEP7: s10, Energy=-93.1735509193 Hartree
7	0.000000	0.000000	0.434883
1	0.000000	0.000000	1.435760
6	0.000000	0.000000	-0.746657

3
STEP7: s10_pcm, Energy=-93.1814984285 Hartree
7	0.000000	0.000000	0.432784
1	0.000000	0.000000	1.438591
6	0.000000	0.000000	-0.744679

3
STEP7: s1_pcm, Energy=-93.2099636178 Hartree
6	0.000000	0.000000	-0.508571
1	0.000000	0.000000	-1.579427
7	0.000000	0.000000	0.661551

6
STEP7: cr_7_fg, Energy=-169.4877626577 Hartree
6	-1.057434	-0.002746	-0.006765
7	-2.229136	0.001881	0.012260
8	2.084207	0.000285	-0.048252
1	0.018095	-0.003156	-0.021913
1	2.625929	0.759445	0.180694
1	2.630881	-0.755266	0.182001

6
STEP7: cr_7_pcm, Energy=-169.4990513317 Hartree
6	-1.018352	0.000480	0.005898
7	-2.189217	-0.000285	0.004729
8	2.040412	0.000265	-0.077332
1	0.063798	0.001128	0.007175
1	2.526805	0.753478	0.272335
1	2.520727	-0.757612	0.270652

6
STEP7: ts7, Energy= -169.4027790110 Hartree, Imaginary Freq= -642.7503 cm^-1
6	1.007586	0.654652	0.019636
7	1.144531	-0.531743	0.010307
8	-1.370031	-0.028651	-0.098603
1	-0.727283	0.788669	-0.055989
1	-0.549414	-0.653734	-0.102843
1	-1.820285	-0.111443	0.757694

6
STEP7: ts7_pcm, Energy= -169.4328128543 Hartree, Imaginary Freq= -394.7825 cm^-1
6	1.156748	0.647641	0.014345
7	1.213031	-0.543304	0.009677
8	-1.456967	-0.010318	-0.097149
1	-0.847752	0.771497	-0.007377
1	-0.810879	-0.751460	0.011652
1	-2.117343	-0.020209	0.619113

6
STEP7: cp_7_fg, Energy=-169.4634708324 Hartree
6	2.147867	0.014953	0.022227
7	0.967893	-0.016359	-0.012236
8	-1.858894	0.001671	-0.058846
1	-2.349543	0.779582	0.219696
1	-0.049282	-0.026946	-0.032412
1	-2.392470	-0.741210	0.235767

6
STEP7: cp_7_pcm, Energy=-169.4769465247 Hartree
6	2.094969	-0.000164	0.009266
7	0.916943	0.000179	0.002685
8	-1.793074	-0.000007	-0.079434
1	-2.262606	0.759551	0.281574
1	-0.119483	0.000469	-0.001817
1	-2.261732	-0.760228	0.281321

2
STEP8: h2, Energy=-1.1603010948 Hartree
1	0.000000	0.000000	0.369147
1	0.000000	0.000000	-0.369147

3
STEP8: s11, Energy=-188.2065579416 Hartree
6	0.000000	0.000000	0.000000
8	0.000000	0.000000	1.169966
8	0.000000	0.000000	-1.169966

5
STEP8: s9, Energy=-189.3549023463 Hartree
6	0.000000	0.384659	0.000000
1	-0.465547	1.385424	0.000000
8	1.183295	0.195346	0.000000
8	-0.901802	-0.626557	0.000000
1	-1.786399	-0.243691	0.000000

2
STEP8: h2_pcm, Energy=-1.1604581897 Hartree
1	0.000000	0.000000	0.369147
1	0.000000	0.000000	-0.369147

3
STEP8: s11_pcm, Energy=-188.2089339727 Hartree
6	0.000000	0.000000	0.000000
8	0.000000	0.000000	1.169405
8	0.000000	0.000000	-1.169405

5
STEP8: s9_pcm, Energy=-189.3669309103 Hartree
6	0.000000	0.388873	0.000000
1	-0.436120	1.396618	0.000000
8	1.185442	0.165430	0.000000
8	-0.906819	-0.604383	0.000000
1	-1.792865	-0.218231	0.000000

8
STEP8: cr_8_fg, Energy=-265.6449567512 Hartree
6	0.984412	-0.279190	-0.006429
8	2.187396	-0.250263	0.004614
8	0.215397	0.823680	0.001327
8	-2.364600	-0.236907	-0.000692
1	0.397413	-1.213753	-0.023917
1	-0.713441	0.532886	-0.004721
1	-2.962685	-0.145759	-0.747416
1	-2.933298	-0.190314	0.772635

8
STEP8: cr_8_pcm, Energy=-265.6619991265 Hartree
6	0.980311	-0.290803	-0.002373
8	2.187363	-0.181391	-0.000756
8	0.160501	0.758753	0.004697
8	-2.322341	-0.237452	-0.004293
1	0.463969	-1.261545	-0.009629
1	-0.770469	0.431529	0.002405
1	-2.901563	-0.037102	-0.747084
1	-2.877983	-0.107350	0.771365

8
STEP8: ts8, Energy= -265.5607325463 Hartree, Imaginary Freq= -1539.7615 cm^-1
6	-0.797187	-0.032975	0.005616
8	-1.928894	-0.408134	0.006665
8	-0.078650	0.973403	0.005811
8	1.996871	-0.293217	-0.098918
1	0.018393	-1.167638	0.013234
1	1.342106	0.503554	-0.058448
1	2.491774	-0.323700	0.730118
1	1.016231	-0.990780	-0.027061

8
STEP8: ts8_pcm, Energy= -265.5778315948 Hartree, Imaginary Freq= -1473.3605 cm^-1
6	-0.839563	-0.008804	0.009245
8	-1.923890	-0.542371	-0.002691
8	-0.267428	1.063748	0.011182
8	2.108099	-0.289515	-0.101283
1	0.061022	-1.053240	0.032706
1	1.943446	0.652335	0.071329
1	2.699339	-0.609945	0.596549
1	0.999326	-0.791228	-0.013715

8
STEP8: cp_8_fg, Energy=-265.6484321811 Hartree
6	0.952261	0.000050	-0.091237
8	0.970579	1.169688	-0.090646
8	0.970247	-1.169592	-0.092399
8	-1.844313	0.000424	-0.261807
1	-0.759298	-0.003301	2.973396
1	-2.345060	-0.755739	-0.577803
1	-2.344979	0.757002	-0.576935
1	-1.036336	-0.002420	2.287575

8
STEP8: cp_8_pcm, Energy= -265.6554343068 Hartree, Imaginary Freq= -14.2270 cm^-1
6	0.956020	-0.000118	-0.108647
8	0.972998	1.168977	-0.108262
8	0.972920	-1.169213	-0.106735
8	-1.883459	-0.000180	-0.230265
1	-0.595771	0.002632	3.025328
1	-2.367854	-0.753489	-0.581237
1	-2.367910	0.752153	-0.583250
1	-0.904258	0.002741	2.353132

2
STEP9: h2, Energy=-1.1603010948 Hartree
1	0.000000	0.000000	0.369147
1	0.000000	0.000000	-0.369147

7
STEP9: s18, Energy=-190.5360064064 Hartree
6	0.000000	0.533332	-0.000001
8	-1.165253	-0.247983	0.092140
8	1.165251	-0.247986	-0.092139
1	-0.004427	1.158177	0.896695
1	1.211284	-0.774279	0.712393
1	-1.211270	-0.774303	-0.712378
1	0.004430	1.158165	-0.896706

5
STEP9: s9, Energy=-189.3549023463 Hartree
6	0.000000	0.384659	0.000000
1	-0.465547	1.385424	0.000000
8	1.183295	0.195346	0.000000
8	-0.901802	-0.626557	0.000000
1	-1.786399	-0.243691	0.000000

2
STEP9: h2_pcm, Energy=-1.1604581897 Hartree
1	0.000000	0.000000	0.369147
1	0.000000	0.000000	-0.369147

7
STEP9: s18_pcm, Energy=-190.5444449283 Hartree
6	0.000008	0.532170	0.000006
8	1.167113	-0.251346	-0.098499
8	-1.167107	-0.251348	0.098504
1	-0.009133	1.153200	-0.897627
1	-1.251433	-0.738907	-0.728424
1	1.251346	-0.738981	0.728358
1	0.009129	1.153216	0.897615

5
STEP9: s9_pcm, Energy=-189.3669309103 Hartree
6	0.000000	0.388873	0.000000
1	-0.436120	1.396618	0.000000
8	1.185442	0.165430	0.000000
8	-0.906819	-0.604383	0.000000
1	-1.792865	-0.218231	0.000000

11
STEP9: cr_9_fg, Energy=-246.9398117934 Hartree
6	0.888103	0.009460	0.359201
8	1.227342	-1.129905	0.187446
8	0.886266	0.922243	-0.640439
7	-1.986788	-0.447606	-0.129815
1	0.561807	0.417489	1.327226
1	0.473704	1.725227	-0.300926
1	-1.591766	2.082953	1.047429
1	-1.796007	-1.338780	0.318562
1	-1.396044	2.754676	1.292901
1	-2.993729	-0.391042	-0.245769
1	-1.587936	-0.512751	-1.061975

11
STEP9: cr_9_pcm, Energy=-246.9679347431 Hartree
6	1.027082	-0.166299	0.282735
8	2.236358	-0.112252	0.155448
8	0.182230	-0.139065	-0.732456
7	-2.301274	-0.281228	0.157728
1	0.544755	-0.242361	1.269938
1	-0.775872	-0.192489	-0.375291
1	-0.523359	2.820026	-0.074561
1	-2.401165	-0.792943	1.030687
1	-0.630137	3.509764	0.168496
1	-2.721406	0.631336	0.313424
1	-2.895096	-0.756409	-0.517133

11
STEP9: ts9, Energy= -246.8694118867 Hartree, Imaginary Freq= -1509.6439 cm^-1
6	-0.858644	0.309920	0.355867
8	-0.261660	1.176104	-0.307820
8	-1.189336	-0.877486	-0.333292
7	1.856476	-0.293610	0.010155
1	-1.620380	0.580786	1.103868
1	-1.704352	-1.425579	0.270526
1	0.972300	-0.400208	0.900863
1	1.314780	0.389909	-0.554088
1	0.064035	-0.269096	1.372165
1	2.739224	0.090616	0.326390
1	1.998887	-1.159623	-0.497118

11
STEP9: ts9_pcm, Energy= -246.8900813374 Hartree, Imaginary Freq= -1617.9358 cm^-1
6	-0.863730	0.235099	0.394252
8	-0.276054	1.132892	-0.226203
8	-1.598860	-0.685410	-0.361646
7	2.143417	-0.302585	-0.038282
1	-1.312212	0.404331	1.383709
1	-2.020076	-1.298415	0.254251
1	1.069535	-0.628572	0.601179
1	1.934759	0.568042	-0.519771
1	0.175856	-0.749102	1.012108
1	2.924983	-0.160708	0.595618
1	2.404930	-1.007933	-0.721837

11
STEP9: cp_9_fg, Energy=-246.9663066013 Hartree
6	-1.098793	0.190836	0.422382
8	-0.435613	1.165960	-0.316786
8	-0.980302	-1.103893	-0.151871
7	2.086421	-0.125981	0.050635
1	-2.146684	0.498206	0.479117
1	-1.345294	-1.033017	-1.039908
1	2.576451	-0.126823	0.939670
1	0.512576	0.941231	-0.245702
1	-0.687361	0.079686	1.430830
1	2.798091	-0.099434	-0.672814
1	1.607354	-1.019538	-0.030676

11
STEP9: cp_9_pcm, Energy=-246.9778144763 Hartree
6	-1.105054	0.314038	0.428771
8	-0.186642	1.014228	-0.354481
8	-1.450923	-0.946536	-0.127176
7	2.256235	-0.270327	0.039635
1	-1.991518	0.946696	0.523254
1	-1.856231	-0.766453	-0.982589
1	2.504816	-0.334493	1.023107
1	0.683882	0.558213	-0.249324
1	-0.701133	0.079417	1.417766
1	3.031600	0.205745	-0.413559
1	2.265781	-1.222595	-0.315475

3
STEP10: h2o, Energy=-76.2749203756 Hartree
8	0.000000	0.000000	0.118808
1	0.000000	0.753251	-0.475230
1	0.000000	-0.753251	-0.475230

7
STEP10: s18, Energy=-190.5360065112 Hartree
6	0.000003	0.533589	-0.000011
8	1.165257	-0.248072	-0.092131
8	-1.165272	-0.248051	0.092131
1	0.004243	1.158181	-0.896807
1	-1.210837	-0.774561	-0.712362
1	1.210930	-0.774384	0.712472
1	-0.004228	1.158212	0.896765

4
STEP10: s3, Energy=-114.2417723138 Hartree
6	-0.000005	0.533494	0.000000
1	0.937905	1.117604	0.000000
1	-0.937840	1.117731	0.000000
8	-0.000005	-0.679538	0.000000

3
STEP10: h2o_pcm, Energy=-76.2829514525 Hartree
8	0.000000	0.000000	0.119674
1	0.000000	0.752408	-0.478695
1	0.000000	-0.752408	-0.478695

7
STEP10: s18_pcm, Energy=-190.5444449283 Hartree
6	0.000008	0.532170	0.000006
8	1.167113	-0.251346	-0.098499
8	-1.167107	-0.251348	0.098504
1	-0.009133	1.153200	-0.897627
1	-1.251433	-0.738907	-0.728424
1	1.251346	-0.738981	0.728358
1	0.009129	1.153216	0.897615

4
STEP10: s3_pcm, Energy=-114.2467443661 Hartree
6	0.000000	0.536185	0.000000
1	0.937058	1.114783	0.000000
1	-0.937058	1.114783	0.000000
8	0.000000	-0.680834	0.000000

10
STEP10: cr_10_fg, Energy=-266.8253994895 Hartree
6	1.071962	-0.027745	0.411082
1	2.163745	-0.020371	0.392564
1	0.708041	-0.015027	1.441761
8	0.672339	-1.168873	-0.280305
1	-0.290789	-1.215411	-0.191630
8	0.551793	1.168640	-0.162492
1	0.909726	1.224201	-1.055003
8	-1.951497	-0.083781	-0.001416
1	-1.399145	0.709542	-0.043225
1	-2.704430	0.155646	0.542735

10
STEP10: cr_10_pcm, Energy=-266.8249493303 Hartree
6	-1.106329	0.052026	0.391497
1	-2.192982	0.090221	0.303586
1	-0.804833	0.039463	1.441151
8	-0.612400	1.182965	-0.276188
1	0.349668	1.159774	-0.155591
8	-0.594742	-1.157674	-0.148301
1	-0.963487	-1.256040	-1.033747
8	1.986222	0.040972	-0.019881
1	1.399699	-0.728946	-0.030602
1	2.617273	-0.146734	0.681176

10
STEP10: ts10, Energy= -266.7708544105 Hartree, Imaginary Freq= -1374.8155 cm^-1
6	1.107726	-0.187939	0.291014
1	2.116306	0.030390	-0.077066
1	1.025455	-0.072746	1.381951
8	0.474790	-1.163478	-0.276113
1	-0.765513	-0.833696	-0.079983
8	0.320453	1.254508	-0.059906
1	0.485884	1.449451	-0.992648
8	-1.621293	-0.095435	-0.009060
1	-0.742304	0.815435	0.004040
1	-2.157776	-0.225962	0.778254

10
STEP10: ts10_pcm, Energy= -266.7847280145 Hartree, Imaginary Freq= -1181.8592 cm^-1
6	1.112730	-0.166168	0.273701
1	2.111912	0.028884	-0.129406
1	1.091130	-0.080337	1.368439
8	0.457962	-1.177206	-0.256528
1	-0.828440	-0.797299	-0.069849
8	0.347462	1.211428	-0.055392
1	0.540891	1.454124	-0.973267
8	-1.647640	-0.067139	-0.017917
1	-0.727777	0.816737	-0.013345
1	-2.126366	-0.161772	0.813913

10
STEP10: cp_10_fg, Energy=-266.8139261957 Hartree
6	1.538453	0.372945	0.263760
1	2.158441	1.179371	-0.158747
1	1.048347	0.584203	1.224960
8	1.415099	-0.696797	-0.305549
1	-0.403177	-1.425572	-0.048704
8	-0.990671	1.546124	-0.023266
1	-1.543331	2.015563	-0.650917
8	-1.355440	-1.262315	0.010661
1	-1.354741	0.648059	-0.011705
1	-1.688153	-1.935387	0.607787

10
STEP10: cp_10_pcm, Energy=-266.8133297606 Hartree
6	-1.614921	-0.544784	0.282964
1	-2.309776	-1.339883	-0.024696
1	-1.026935	-0.721166	1.194539
8	-1.507789	0.486444	-0.359528
1	0.182874	1.408199	-0.011389
8	1.348610	-1.404628	-0.040301
1	2.098861	-1.696976	-0.564344
8	1.151329	1.423879	0.020858
1	1.448778	-0.439392	-0.012819
1	1.358521	2.012363	0.752693

3
STEP11: h2o, Energy=-76.2749203756 Hartree
8	0.000000	0.000000	0.118808
1	0.000000	0.753251	-0.475230
1	0.000000	-0.753251	-0.475230

3
STEP11: s10, Energy=-93.1735509171 Hartree
7	0.000000	0.000000	0.434883
1	0.000000	0.000000	1.435760
6	0.000000	0.000000	-0.746657

4
STEP11: s3, Energy=-114.2417723138 Hartree
6	-0.000005	0.533494	0.000000
1	0.937905	1.117604	0.000000
1	-0.937840	1.117731	0.000000
8	-0.000005	-0.679538	0.000000

7
STEP11: s4, Energy=-207.4759087168 Hartree
6	-0.577787	0.593768	0.037484
8	-1.512745	-0.456871	-0.107319
6	0.818804	0.116729	-0.003449
7	1.925104	-0.278002	-0.016907
1	-0.721081	1.151696	0.970002
1	-0.741246	1.274675	-0.799039
1	-1.357549	-1.088377	0.601731

3
STEP11: h2o_pcm, Energy=-76.2829514525 Hartree
8	0.000000	0.000000	0.119674
1	0.000000	0.752408	-0.478695
1	0.000000	-0.752408	-0.478695

3
STEP11: s10_pcm, Energy=-93.1814984166 Hartree
7	0.000000	0.000000	0.432776
1	0.000000	0.000000	1.438460
6	0.000000	0.000000	-0.744648

4
STEP11: s3_pcm, Energy=-114.2467443661 Hartree
6	0.000000	0.536185	0.000000
1	0.937058	1.114783	0.000000
1	-0.937058	1.114783	0.000000
8	0.000000	-0.680834	0.000000

7
STEP11: s4_pcm, Energy=-207.4867371217 Hartree
6	-0.577036	0.594989	0.033929
8	-1.503939	-0.463333	-0.118965
6	0.821270	0.113797	0.005365
7	1.926284	-0.280970	-0.016884
1	-0.728989	1.151307	0.963417
1	-0.722584	1.274135	-0.806561
1	-1.466303	-1.004703	0.677295

10
STEP11: cr_11_fg, Energy=-283.7180385252 Hartree
6	-1.640359	-1.229331	-0.029569
8	-2.049224	-0.083647	0.051880
6	2.523127	-1.145602	0.027431
7	1.908432	-0.136924	0.005682
8	0.027905	1.840349	-0.089231
1	-0.566333	-1.459665	-0.106725
1	-2.338211	-2.081407	-0.027843
1	1.318214	0.704622	-0.009008
1	-0.808956	1.353196	-0.016467
1	-0.089788	2.637702	0.431907

10
STEP11: cr_11_pcm, Energy=-283.7180388848 Hartree
6	1.639788	-1.229543	0.030905
8	2.049238	-0.084275	-0.053810
6	-2.524225	-1.144420	-0.027716
7	-1.908841	-0.136160	-0.006083
8	-0.026451	1.839209	0.089630
1	0.565643	-1.459137	0.108208
1	2.337322	-2.081867	0.032401
1	-1.318191	0.705046	0.008618
1	0.809886	1.351838	0.011390
1	0.091550	2.641545	-0.423731

10
STEP11: ts11, Energy= -283.6824329052 Hartree, Imaginary Freq= -665.2303 cm^-1
6	1.536854	-0.154166	0.239973
8	1.118306	0.881665	-0.323794
6	-0.079739	-1.601566	-0.097526
7	-1.205806	-1.214584	-0.080325
8	-1.213374	1.239537	0.201545
1	1.335061	-0.344101	1.297456
1	2.340075	-0.730742	-0.221696
1	-1.436432	0.186874	0.089239
1	-0.137089	1.222302	0.028402
1	-1.643120	1.732532	-0.507817

10
STEP11: ts11_pcm, Energy= -283.7014983195 Hartree, Imaginary Freq= -345.0412 cm^-1
6	1.088859	-1.088388	0.334792
8	1.419007	-0.176763	-0.448510
6	-1.358060	-1.162240	-0.085826
7	-1.875234	-0.088240	-0.095535
8	0.129046	1.732722	0.217590
1	0.671636	-0.864642	1.313424
1	1.353069	-2.111589	0.080286
1	-0.770547	1.336742	0.101107
1	0.931981	0.788937	-0.138947
1	0.171288	2.524325	-0.333552

10
STEP11: cp_11_fg, Energy=-283.7668996785 Hartree
6	-1.171789	-0.599240	0.329104
8	-0.363889	-1.496872	-0.392187
6	-0.830520	0.808912	0.028728
7	-0.473337	1.903853	-0.204888
8	2.024440	-0.065318	0.166623
1	-1.085823	-0.735137	1.414485
1	-2.209052	-0.778994	0.039780
1	1.835076	0.849016	-0.070219
1	0.554119	-1.229142	-0.230695
1	2.948485	-0.193232	-0.061614

10
STEP11: cp_11_pcm, Energy=-283.7657270116 Hartree
6	0.766598	0.964041	0.382894
8	-0.263935	1.414269	-0.469084
6	1.169094	-0.423611	0.062345
7	1.451493	-1.531935	-0.202689
8	-1.996111	-0.647499	0.157553
1	0.477912	0.992293	1.439083
1	1.630994	1.614769	0.242181
1	-1.840823	-1.472397	-0.314377
1	-1.006647	0.799106	-0.334086
1	-2.955678	-0.586960	0.206839

4
STEP12: nh3, Energy=-56.4155231052 Hartree
7	0.000000	0.000000	0.111565
1	0.000000	0.943103	-0.260318
1	-0.816751	-0.471552	-0.260318
1	0.816751	-0.471552	-0.260318

8
STEP12: s19, Energy=-170.6784170116 Hartree
6	-0.041256	0.544147	0.017060
1	-0.024061	1.199267	-0.862939
1	-0.093607	1.165510	0.917689
8	-1.210939	-0.245096	0.054972
7	1.124983	-0.315614	-0.062397
1	1.320730	-0.750249	0.833036
1	1.947501	0.197872	-0.358759
1	-1.090403	-0.907216	-0.634386

4
STEP12: s3, Energy=-114.2417723138 Hartree
6	-0.000005	0.533494	0.000000
1	0.937905	1.117604	0.000000
1	-0.937840	1.117731	0.000000
8	-0.000005	-0.679538	0.000000

4
STEP12: nh3_pcm, Energy=-56.4215721127 Hartree
7	0.000028	-0.000005	0.116667
1	-0.425410	0.835570	-0.272190
1	-0.511116	-0.786073	-0.272201
1	0.936333	-0.049464	-0.272276

8
STEP12: s19_pcm, Energy=-170.6866142490 Hartree
6	-0.033927	0.539468	0.013986
1	-0.026735	1.185393	-0.870113
1	-0.075579	1.163258	0.911952
8	-1.219141	-0.242673	0.063217
7	1.128615	-0.324516	-0.060557
1	1.366826	-0.688722	0.856694
1	1.932647	0.191233	-0.403972
1	-1.140774	-0.874977	-0.660319

4
STEP12: s3_pcm, Energy=-114.2467443661 Hartree
6	0.000000	0.536185	0.000000
1	0.937058	1.114783	0.000000
1	-0.937058	1.114783	0.000000
8	0.000000	-0.680834	0.000000

8
STEP12: cr_12_fg, Energy=-170.6628826090 Hartree
6	-0.984975	0.558961	-0.000001
1	-0.764540	1.102394	-0.933986
1	-0.764530	1.102393	0.933982
8	-1.456539	-0.560370	0.000001
7	1.826810	-0.028181	-0.000002
1	2.428765	0.045266	0.813788
1	2.429217	0.045696	-0.813418
1	1.445583	-0.969285	-0.000354

8
STEP12: cr_12_pcm, Energy=-170.6629197254 Hartree
6	0.977022	0.549180	0.000001
1	0.720181	1.076459	0.933833
1	0.720199	1.076473	-0.933829
8	1.523258	-0.535701	-0.000001
7	-1.862204	-0.041416	-0.000001
1	-2.459600	0.064946	-0.813474
1	-2.459503	0.064836	0.813558
1	-1.534037	-1.002276	-0.000085

8
STEP12: ts12, Energy= -170.6082462559 Hartree, Imaginary Freq= -1464.9879 cm^-1
6	-0.272027	0.615142	0.000008
1	-0.248446	1.251114	-0.902465
1	-0.248473	1.251108	0.902485
8	-1.107214	-0.433489	-0.000005
7	1.069328	-0.207866	-0.000005
1	1.642848	-0.134680	0.838751
1	1.642995	-0.134489	-0.838645
1	0.215648	-1.000929	-0.000098

8
STEP12: ts12_pcm, Energy= -170.6305991070 Hartree, Imaginary Freq= -1665.8785 cm^-1
6	-0.205009	0.629904	0.000001
1	-0.204631	1.257704	-0.899464
1	-0.204634	1.257705	0.899466
8	-1.122765	-0.410514	0.000000
7	1.039157	-0.236199	-0.000001
1	1.617851	-0.175323	0.835091
1	1.617884	-0.175287	-0.835068
1	0.111610	-1.006719	-0.000023

8
STEP12: cp_12_fg, Energy=-170.6784170106 Hartree
6	-0.041256	0.544147	0.017060
1	-0.024060	1.199267	-0.862939
1	-0.093606	1.165510	0.917689
8	-1.210939	-0.245096	0.054972
7	1.124983	-0.315614	-0.062397
1	1.320730	-0.750249	0.833036
1	1.947501	0.197871	-0.358759
1	-1.090403	-0.907216	-0.634386

8
STEP12: cp_12_pcm, Energy= -170.6841702926 Hartree, Imaginary Freq= -287.6578 cm^-1
6	-0.038833	0.547103	0.000022
1	-0.055748	1.179484	-0.891185
1	-0.055860	1.179465	0.891241
8	-1.243136	-0.235505	0.000074
7	1.117965	-0.318652	-0.000069
1	1.693819	-0.191831	0.822264
1	1.694695	-0.190439	-0.821569
1	-0.924573	-1.144698	-0.000997

8
STEP13: s19, Energy=-170.6793064565 Hartree
7	1.223497	-0.159198	-0.023513
1	1.283577	-0.706531	-0.875071
8	-1.204596	-0.262244	-0.110906
6	-0.031901	0.538912	0.048863
1	-0.082630	1.259608	-0.767311
1	-0.064143	1.076583	1.002465
1	-1.236512	-0.873162	0.631081
1	1.363403	-0.777635	0.767498

5
STEP13: s2, Energy=-94.3810417769 Hartree
7	-0.675870	-0.154394	0.000022
6	0.592158	0.027542	-0.000063
1	1.243277	-0.846297	0.000100
1	1.080826	1.007202	0.000039
1	-1.145955	0.754598	0.000081

8
STEP13: s19_pcm, Energy=-170.6889970476 Hartree
7	1.223746	-0.160577	-0.021081
1	1.279880	-0.698106	-0.880508
8	-1.202511	-0.263051	-0.114205
6	-0.028981	0.544483	0.051189
1	-0.078112	1.269360	-0.761481
1	-0.071047	1.069386	1.009881
1	-1.231501	-0.874593	0.629506
1	1.328534	-0.804494	0.756680

5
STEP13: s2_pcm, Energy=-94.3869816867 Hartree
7	0.676254	-0.155493	0.000007
6	-0.593008	0.027470	0.000009
1	-1.249958	-0.841643	-0.000051
1	-1.069336	1.010852	0.000002
1	1.143560	0.754426	-0.000052

11
STEP13: cr_13_fg, Energy=-246.9670092879 Hartree
7	0.896938	1.179561	-0.131261
1	-0.088333	1.423961	-0.107048
8	-2.052901	0.233928	-0.000835
1	-1.420766	-0.497185	-0.070749
8	0.354550	-1.200961	-0.189261
6	1.114380	-0.123672	0.412418
1	0.796835	-0.133140	1.454654
1	2.179623	-0.364065	0.355662
1	0.706901	-1.346950	-1.072790
1	1.243715	1.268483	-1.079007
1	-2.796011	-0.129734	0.484363

11
STEP13: cr_13_pcm, Energy=-246.9797718770 Hartree
7	1.632598	0.886455	-0.083669
1	0.896784	1.582389	-0.149565
8	-2.447925	0.437218	-0.002641
1	-1.613651	-0.051558	-0.102148
8	0.005783	-0.916935	-0.266796
6	1.126740	-0.349040	0.442423
1	0.750350	-0.184853	1.451899
1	1.939371	-1.078690	0.467799
1	0.313143	-1.172307	-1.144387
1	2.034143	0.760473	-1.007163
1	-2.971636	-0.128663	0.570213

11
STEP13: ts13, Energy= -246.9040560380 Hartree, Imaginary Freq= -1149.6957 cm^-1
7	-0.808480	-1.082935	-0.183938
1	0.322916	-1.167143	0.001037
8	1.537351	-0.523171	0.014185
1	0.951445	0.642831	-0.018178
8	0.147357	1.425910	-0.087431
6	-1.215918	0.050789	0.340100
1	-0.932783	0.252239	1.365578
1	-2.101546	0.554634	-0.036102
1	0.141379	1.735510	-1.000623
1	-1.150834	-1.274123	-1.118723
1	2.246627	-0.690048	0.639950

11
STEP13: ts13_pcm, Energy= -246.9210220661 Hartree, Imaginary Freq= -826.5658 cm^-1
7	-1.181373	-0.794691	-0.249487
1	-0.351743	-1.383415	-0.059466
8	1.393367	-0.917783	0.042743
1	1.117020	0.319956	-0.049726
8	0.651820	1.371294	-0.112850
6	-1.231819	0.311365	0.415415
1	-0.721947	0.361388	1.364310
1	-1.952668	1.071694	0.143654
1	0.706818	1.650108	-1.033225
1	-1.676022	-0.883760	-1.128522
1	2.177566	-1.069406	0.577762

11
STEP13: cp_13_fg, Energy=-246.9581632646 Hartree
7	1.644372	0.419976	-0.026730
1	-0.019267	1.306454	-0.058409
8	-0.976711	1.507177	-0.069647
1	-1.634907	-0.226699	0.011953
8	-1.705045	-1.194990	0.058589
6	1.576894	-0.860296	0.042853
1	0.601596	-1.324440	0.181105
1	2.452562	-1.511167	-0.034802
1	-2.432120	-1.403362	-0.530743
1	2.608522	0.724291	-0.174748
1	-1.094307	2.159367	0.624108

11
STEP13: cp_13_pcm, Energy=-246.9701768249 Hartree
7	1.856991	0.328758	-0.173049
1	0.158578	0.971995	0.002194
8	-0.788389	1.232697	0.056673
1	-1.993681	-0.125182	0.011863
8	-2.624420	-0.867268	-0.009238
6	2.164927	-0.875156	0.141555
1	1.437242	-1.478444	0.682379
1	3.126159	-1.334912	-0.094595
1	-3.218333	-0.636966	-0.727806
1	2.625689	0.773246	-0.678979
1	-0.821684	1.856465	0.787480

3
STEP14: s1, Energy=-93.2032244696 Hartree
6	0.000000	0.000000	-0.509381
1	0.000000	0.000000	-1.577393
7	0.000000	0.000000	0.661954

5
STEP14: s2, Energy= -94.3321951009 Hartree, Imaginary Freq= -1208.8085 cm^-1
6	-0.608700	0.000009	-0.000003
1	-1.210682	0.927792	0.000116
1	-1.210380	-0.927919	0.000117
7	0.635163	-0.000006	-0.000089
1	1.627119	0.000114	0.000410

8
STEP14: s20, Energy=-187.6252987461 Hartree
6	-0.536374	0.612121	0.045104
1	-0.642259	1.179279	0.980526
1	-0.671888	1.311659	-0.784447
6	0.844658	0.110942	-0.008116
7	1.946334	-0.295200	-0.020505
7	-1.477739	-0.496167	-0.117163
1	-1.387422	-1.149043	0.654697
1	-2.428297	-0.140700	-0.109023

11
STEP14: cr_14_fg, Energy=-263.8840161760 Hartree
6	-1.445243	-1.413867	0.068986
7	-2.049928	-0.286599	-0.018313
6	2.021004	0.056025	-0.033624
7	2.696146	-0.902075	-0.007741
8	-0.298690	1.972008	-0.047792
1	-3.012728	-0.421688	-0.333267
1	-1.916143	-2.375459	-0.150119
1	-0.402180	-1.428957	0.381408
1	1.356213	0.908937	-0.047133
1	-0.597903	2.698117	0.503148
1	-1.015838	1.310759	-0.001495

11
STEP14: ts14, Energy= -263.8369277384 Hartree, Imaginary Freq= -132.9213 cm^-1
6	-0.755235	-1.428777	0.329106
7	-1.458647	-0.526264	-0.245134
6	1.641001	0.430047	-0.087895
7	2.002785	-0.702549	-0.112242
8	-0.584938	1.820395	0.025607
1	-2.095294	-0.800795	-0.986891
1	-0.872054	-2.475842	0.065746
1	-0.031492	-1.132242	1.077116
1	0.409044	1.479120	-0.026122
1	-0.631325	2.415322	0.779888
1	-1.222934	0.545350	-0.060224

11
STEP14: cp_14_fg, Energy=-263.8798010613 Hartree
6	1.071821	-0.473736	0.494082
7	0.574736	-1.500965	-0.372264
6	0.440859	1.953804	-0.334898
7	0.762727	0.881123	0.056058
8	-2.099729	-0.144868	0.107470
1	0.983502	-1.427739	-1.296993
1	2.158184	-0.536316	0.576606
1	0.628315	-0.583675	1.484364
1	-1.920941	0.776294	-0.107445
1	-3.054847	-0.190232	0.193851
1	-0.434707	-1.420905	-0.451817

8
STEP15: s20, Energy=-187.6252987461 Hartree
6	-0.536374	0.612121	0.045104
1	-0.642259	1.179279	0.980526
1	-0.671888	1.311659	-0.784447
6	0.844658	0.110942	-0.008116
7	1.946334	-0.295200	-0.020505
7	-1.477739	-0.496167	-0.117163
1	-1.387422	-1.149043	0.654697
1	-2.428297	-0.140700	-0.109023

11
STEP15: s21, Energy=-263.9038661196 Hartree
7	1.888122	0.078266	-0.230206
1	2.715261	-0.249211	0.255857
1	1.721752	1.046338	0.032773
6	0.725773	-0.708918	0.151998
1	0.744296	-1.071838	1.192575
1	0.647864	-1.593405	-0.494872
6	-0.539556	0.104942	0.016419
7	-0.514390	1.374809	0.062083
8	-1.701397	-0.611157	-0.070085
1	-1.487549	-1.534582	-0.242047
1	-1.463882	1.744286	-0.017245

8
STEP15: s20_pcm, Energy=-187.6370327863 Hartree
6	-0.534898	0.609602	0.046536
1	-0.650250	1.176482	0.978328
1	-0.662367	1.306105	-0.785572
6	0.848737	0.110544	-0.000281
7	1.948589	-0.297630	-0.026031
7	-1.473645	-0.504828	-0.114536
1	-1.485971	-1.063783	0.734124
1	-2.409056	-0.122471	-0.220443

11
STEP15: s21_pcm, Energy=-263.9168203883 Hartree
7	1.899549	0.119268	-0.185958
1	2.732208	-0.375728	0.120613
1	1.840287	0.970693	0.365803
6	0.727809	-0.702803	0.100422
1	0.730493	-1.152750	1.105161
1	0.679804	-1.526473	-0.620409
6	-0.543160	0.102423	0.002060
7	-0.541246	1.377122	0.024415
8	-1.699518	-0.618195	-0.039141
1	-1.496945	-1.558258	-0.125089
1	-1.505716	1.715617	-0.017040

14
STEP15: cr_15_fg, Energy=-340.2005678273 Hartree
7	-2.932444	-0.119076	-0.131730
1	-3.591230	0.647854	-0.217823
1	-3.198937	-0.658543	0.685653
6	-1.580021	0.417833	0.029998
1	-1.399551	0.994765	0.945287
1	-1.341411	1.072351	-0.810431
6	-0.598024	-0.674872	0.013804
7	0.189106	-1.545133	0.026764
8	1.158843	1.716921	0.073917
1	1.595546	2.520089	-0.215689
1	1.860724	1.047356	0.034136
8	2.917867	-0.517663	-0.117910
1	2.193005	-1.158784	-0.121350
1	3.539803	-0.867456	0.524115

14
STEP15: cr_15_pcm, Energy=-340.2155307821 Hartree
7	-2.657999	0.224626	-0.638759
1	-3.171669	1.100947	-0.648583
1	-3.332920	-0.502901	-0.420529
6	-1.647844	0.294780	0.420532
1	-2.049288	0.281095	1.441281
1	-1.051183	1.202198	0.299941
6	-0.707163	-0.829079	0.297204
7	0.055504	-1.715727	0.198169
8	1.326230	1.823532	0.165130
1	1.828176	2.584817	-0.137718
1	1.911160	1.071277	-0.024007
8	2.752078	-0.572242	-0.374451
1	2.069085	-1.227997	-0.180540
1	3.517679	-0.876252	0.122439

14
STEP15: ts15_pcm, Energy= -340.1425306564 Hartree, Imaginary Freq= -1503.0661 cm^-1
7	-2.604456	-0.453483	-0.076189
1	-3.497887	0.030454	-0.046568
1	-2.574510	-1.053161	0.743873
6	-1.535255	0.541259	0.010523
1	-1.567039	1.166216	0.914037
1	-1.590731	1.211867	-0.849962
6	-0.205103	-0.129916	-0.020661
7	0.318855	-1.219875	-0.032714
8	0.908249	1.263221	-0.093696
1	0.761462	1.817268	0.685740
1	1.986545	0.547263	-0.013938
8	2.613741	-0.384774	-0.071198
1	1.617283	-1.010899	-0.028614
1	3.130312	-0.491138	0.737736

14
STEP15: ts_15, Energy= -340.1251418936 Hartree, Imaginary Freq= -1506.6918 cm^-1
7	-2.605646	-0.433289	-0.133548
1	-3.507398	0.009408	0.010766
1	-2.508224	-1.177753	0.549358
6	-1.538244	0.548325	0.031291
1	-1.583431	1.136298	0.961896
1	-1.551952	1.254533	-0.801867
6	-0.219999	-0.137102	0.018766
7	0.308521	-1.218543	0.037040
8	0.931527	1.285384	-0.087490
1	0.809691	1.869959	0.671135
1	1.998039	0.537398	-0.049438
8	2.596152	-0.408476	-0.112484
1	1.571609	-1.043326	-0.013939
1	3.179563	-0.506296	0.647104

14
STEP15: cp_15_fg, Energy=-340.1873412442 Hartree
7	-2.579874	-0.546747	-0.223780
1	-3.446584	-0.473923	0.296071
1	-2.122993	-1.419770	0.028575
6	-1.686262	0.550977	0.109836
1	-1.827183	0.955923	1.124841
1	-1.838356	1.384862	-0.590371
6	-0.243597	0.111113	0.030304
7	0.092573	-1.108325	0.089603
8	0.671963	1.146481	-0.022239
1	0.208859	1.956865	-0.261347
1	2.643769	0.462104	-0.057231
8	3.124632	-0.372081	-0.097307
1	1.110098	-1.211390	0.048615
1	3.889896	-0.236900	0.465609

14
STEP15: cp_15_pcm, Energy=-340.2049225983 Hartree
7	-2.596437	-0.485158	-0.357807
1	-3.548200	-0.153855	-0.228457
1	-2.458993	-1.254741	0.291611
6	-1.670811	0.588576	-0.011448
1	-1.912951	1.105487	0.929968
1	-1.681625	1.344233	-0.804765
6	-0.265608	0.067667	0.143246
7	-0.004547	-1.168634	0.298104
8	0.713689	1.026567	0.184649
1	0.348209	1.886904	-0.059267
1	2.544945	0.345442	-0.164356
8	3.227773	-0.324691	-0.296208
1	1.004291	-1.295748	0.411851
1	3.998030	0.046363	0.143006

11
STEP16: s21, Energy=-263.9092099058 Hartree
7	1.775778	0.065329	-0.432636
1	2.707872	-0.232809	-0.162387
1	1.730519	1.071832	-0.306676
6	0.779092	-0.575733	0.428446
1	0.919259	-0.379638	1.503225
1	0.816804	-1.656378	0.272314
6	-0.598006	-0.084792	0.060255
8	-0.654111	1.269132	0.132560
1	-1.553119	1.509371	-0.133712
7	-1.640335	-0.745633	-0.264538
1	-1.423065	-1.740151	-0.285234

11
STEP16: s22, Energy=-263.9292276070 Hartree
7	1.861851	0.014334	-0.317474
1	2.729739	-0.322394	0.084771
1	1.769526	0.999174	-0.082642
6	0.725195	-0.697884	0.251850
1	0.790090	-0.866991	1.338837
1	0.619601	-1.677186	-0.226701
6	-0.533266	0.134525	0.042160
8	-0.507771	1.354821	0.085828
7	-1.694391	-0.585444	-0.086044
1	-2.522499	-0.057526	-0.322671
1	-1.648086	-1.535722	-0.417658

11
STEP16: s21_pcm, Energy=-263.9201850363 Hartree
7	1.779584	0.076194	-0.427829
1	2.695657	-0.297527	-0.194451
1	1.810836	1.066414	-0.201343
6	0.773894	-0.577476	0.420177
1	0.919758	-0.396636	1.495150
1	0.811235	-1.654836	0.249516
6	-0.601900	-0.079866	0.058449
8	-0.658494	1.272423	0.122095
1	-1.559436	1.527856	-0.125916
7	-1.641418	-0.752735	-0.259057
1	-1.409222	-1.744817	-0.263273

11
STEP16: s22_pcm, Energy=-263.9427247526 Hartree
7	1.868656	0.029992	-0.304436
1	2.724213	-0.411724	0.019659
1	1.860384	0.969617	0.083505
6	0.719606	-0.695419	0.235467
1	0.785344	-0.891021	1.316558
1	0.624436	-1.661177	-0.267645
6	-0.541790	0.130670	0.035527
8	-0.513330	1.360845	0.072514
7	-1.689727	-0.581376	-0.090263
1	-2.546759	-0.080870	-0.278757
1	-1.660372	-1.563401	-0.316507

14
STEP16: cr_16_fg, Energy=-340.2030632749 Hartree
7	-2.344377	-0.569524	-0.508114
1	-3.342663	-0.547911	-0.324580
1	-2.006234	-1.489667	-0.243272
6	-1.668435	0.441884	0.306219
1	-1.866611	0.355790	1.386638
1	-1.988211	1.435056	-0.019030
6	-0.174679	0.326600	0.125894
8	0.236884	-0.932423	0.328979
1	1.213097	-0.960403	0.211712
7	0.654690	1.270322	-0.146030
1	2.441435	0.492596	-0.201364
8	2.869364	-0.370999	-0.046489
1	3.435741	-0.518272	-0.807538
1	0.149952	2.143700	-0.276160

14
STEP16: cr_16_pcm, Energy=-340.2146784232 Hartree
7	-2.343720	-0.567757	-0.535571
1	-3.349201	-0.473057	-0.419810
1	-2.105375	-1.497717	-0.202144
6	-1.675982	0.427983	0.312668
1	-1.894576	0.310695	1.384373
1	-1.996123	1.426512	0.009068
6	-0.181608	0.323550	0.144621
8	0.248986	-0.933448	0.356914
1	1.223283	-0.946162	0.227212
7	0.642140	1.268358	-0.136610
1	2.445147	0.486567	-0.256287
8	2.899490	-0.355211	-0.063656
1	3.415763	-0.548090	-0.852378
1	0.129867	2.137119	-0.274568

14
STEP16: ts16_pcm, Energy= -340.1963144826 Hartree, Imaginary Freq= -1498.9915 cm^-1
7	2.326587	-0.524174	0.458967
1	3.320276	-0.369249	0.311925
1	2.117390	-1.437432	0.065147
6	1.577612	0.494176	-0.282425
1	1.778308	0.495813	-1.364284
1	1.827137	1.483234	0.107236
6	0.101013	0.255151	-0.121936
8	-0.305235	-0.972418	-0.284165
1	-1.414883	-0.911436	-0.134811
7	-0.770569	1.195153	0.124481
1	-1.881618	0.663304	0.179862
8	-2.602398	-0.356088	0.039617
1	-3.036080	-0.619179	0.858830
1	-0.413336	2.130185	0.274505

14
STEP16: ts_16, Energy= -340.1834879155 Hartree, Imaginary Freq= -1636.4345 cm^-1
7	2.315755	-0.522746	0.462185
1	3.302417	-0.478549	0.228030
1	1.974886	-1.439015	0.185622
6	1.578896	0.495016	-0.284565
1	1.773437	0.491335	-1.369156
1	1.833918	1.486099	0.101179
6	0.097609	0.254698	-0.122440
8	-0.300175	-0.961717	-0.296026
1	-1.481821	-0.893229	-0.140812
7	-0.768495	1.207037	0.134270
1	-1.919649	0.638778	0.186758
8	-2.571697	-0.359217	0.038644
1	-3.014421	-0.654607	0.840143
1	-0.383636	2.128336	0.294144

14
STEP16: cp_16_fg, Energy=-340.2196508773 Hartree
7	-2.387180	-0.644156	-0.437195
1	-3.364406	-0.658991	-0.164861
1	-1.966436	-1.516683	-0.128899
6	-1.693508	0.455168	0.225201
1	-1.912114	0.550260	1.300998
1	-1.961252	1.402391	-0.253315
6	-0.195806	0.212223	0.127495
8	0.261284	-0.918678	0.303626
1	2.162359	-0.861212	0.089225
7	0.578336	1.307354	-0.077502
1	1.575900	1.164679	-0.207805
8	2.961828	-0.331456	-0.069036
1	3.521722	-0.885289	-0.616520
1	0.157129	2.159185	-0.408843

14
STEP16: cp_16_pcm, Energy=-340.2338579377 Hartree
7	-2.398734	-0.723494	-0.353208
1	-3.384700	-0.664343	-0.114826
1	-2.037707	-1.554613	0.107470
6	-1.705930	0.442527	0.193024
1	-1.907818	0.621815	1.260125
1	-2.009197	1.338462	-0.354566
6	-0.205476	0.241858	0.079506
8	0.293100	-0.885320	0.204408
1	2.150260	-0.793525	0.049666
7	0.533127	1.358653	-0.086113
1	1.538511	1.272467	-0.176510
8	3.030100	-0.379358	0.000859
1	3.496914	-0.893911	-0.663232
1	0.095822	2.238644	-0.310200

3
STEP17: h2o, Energy=-76.2749203756 Hartree
8	0.000000	0.000000	0.118808
1	0.000000	0.753251	-0.475230
1	0.000000	-0.753251	-0.475230

4
STEP17: nh3, Energy=-56.4155231052 Hartree
7	0.000000	0.000000	0.111565
1	0.000000	0.943103	-0.260318
1	-0.816751	-0.471552	-0.260318
1	0.816751	-0.471552	-0.260318

11
STEP17: s22, Energy=-263.9292276071 Hartree
7	1.861879	0.014293	-0.317501
1	2.729706	-0.322179	0.085112
1	1.769369	0.999179	-0.082877
6	0.725168	-0.697921	0.251834
1	0.790113	-0.867021	1.338810
1	0.619543	-1.677219	-0.226723
6	-0.533269	0.134516	0.042167
8	-0.507714	1.354820	0.085855
7	-1.694409	-0.585393	-0.086060
1	-2.522527	-0.057477	-0.322657
1	-1.648170	-1.535710	-0.417584

10
STEP17: s23, Energy=-283.7876389259 Hartree
7	-1.776110	0.122643	-0.070260
1	-2.531654	-0.095688	0.567831
1	-2.151509	0.082459	-1.011605
6	-0.641679	-0.792417	0.097687
1	-0.610437	-1.610512	-0.627114
1	-0.668270	-1.240060	1.095038
6	0.690310	-0.037850	0.002605
8	1.753670	-0.603781	-0.077074
8	0.560302	1.297043	0.049064
1	-0.408923	1.440807	0.089988

3
STEP17: h2o_pcm, Energy=-76.2829514525 Hartree
8	0.000000	0.000000	0.119674
1	0.000000	0.752408	-0.478695
1	0.000000	-0.752408	-0.478695

4
STEP17: nh3_pcm, Energy=-56.4215721127 Hartree
7	0.000028	-0.000005	0.116667
1	-0.425410	0.835570	-0.272190
1	-0.511116	-0.786073	-0.272201
1	0.936333	-0.049464	-0.272276

11
STEP17: s22_pcm, Energy=-263.9427247526 Hartree
7	1.868656	0.029992	-0.304436
1	2.724213	-0.411724	0.019659
1	1.860384	0.969617	0.083505
6	0.719606	-0.695419	0.235467
1	0.785344	-0.891021	1.316558
1	0.624436	-1.661177	-0.267645
6	-0.541790	0.130670	0.035527
8	-0.513330	1.360845	0.072514
7	-1.689727	-0.581376	-0.090263
1	-2.546759	-0.080870	-0.278757
1	-1.660372	-1.563401	-0.316507

10
STEP17: s23_pcm, Energy=-283.8021894714 Hartree
7	1.759099	0.118550	-0.000554
1	2.343299	-0.006504	-0.819355
1	2.346563	-0.008055	0.815647
6	0.628936	-0.814700	0.000765
1	0.622911	-1.458616	0.883486
1	0.622403	-1.461426	-0.879899
6	-0.686154	-0.034159	0.000046
8	-1.780457	-0.562160	-0.000626
8	-0.516941	1.289676	0.000430
1	0.473624	1.377778	0.000700

17
STEP17: cr_17_fg, Energy=-416.5109824775 Hartree
7	1.916889	0.835048	-0.451471
1	1.806971	0.528263	-1.416367
1	2.869175	1.171139	-0.342180
6	1.682726	-0.325423	0.416890
1	1.648681	0.005216	1.458458
1	2.451406	-1.105520	0.326978
6	0.354989	-0.946932	-0.005682
7	-0.418465	-1.450093	0.998072
1	-1.385360	-1.613659	0.739866
1	-0.292239	-1.049973	1.915968
8	0.065035	-1.021877	-1.194304
8	-0.512123	1.951060	0.472942
1	0.363690	1.799006	0.060145
1	-2.034961	0.809441	-0.048908
8	-2.698273	0.154332	-0.312543
1	-0.641947	2.901148	0.425289
1	-2.337787	-0.173735	-1.141469

17
STEP17: cr_17_pcm, Energy=-416.5004479481 Hartree
7	-0.852530	1.827702	0.044688
1	-1.287982	1.788787	0.963536
1	-1.213002	2.660999	-0.413093
6	-1.265462	0.644700	-0.713173
1	-0.680556	0.578722	-1.634702
1	-2.329146	0.648001	-0.992533
6	-1.048890	-0.599974	0.130961
7	-0.753691	-1.742926	-0.568919
1	-0.919137	-2.614231	-0.078928
1	-0.959241	-1.760954	-1.559446
8	-1.108442	-0.570156	1.355073
8	2.027911	1.655180	-0.000445
1	1.058652	1.770180	0.065462
1	1.387789	-1.607428	-0.281334
8	2.257342	-1.244877	-0.059942
1	2.140611	0.693622	0.013674
1	2.517181	-1.740665	0.722769

17
STEP17: ts17, Energy= -416.4391076503 Hartree, Imaginary Freq= -1060.2447 cm^-1
7	2.357348	-0.620737	0.041443
1	2.316786	-0.696808	1.055162
1	3.329406	-0.507937	-0.227301
6	1.569862	0.548830	-0.350529
1	1.575148	0.636530	-1.440698
1	1.920307	1.495277	0.090417
6	0.155759	0.304050	0.173818
7	-0.879845	1.278889	-0.364019
1	-0.836908	2.115709	0.213084
1	-0.725150	1.527731	-1.340211
8	0.007077	0.066090	1.395023
8	-0.323405	-0.962706	-0.789098
1	0.341327	-1.632953	-0.568775
1	-1.977859	0.463173	-0.135352
8	-2.505898	-0.533687	0.022651
1	-1.571488	-1.016697	-0.337783
1	-2.490022	-0.665947	0.981146

17
STEP17: ts17_pcm, Energy= -416.4595554065 Hartree, Imaginary Freq= -750.0525 cm^-1
7	2.481087	-0.629723	0.156503
1	2.728374	-0.154692	1.020502
1	3.345694	-0.750414	-0.363360
6	1.584806	0.221115	-0.616898
1	1.333752	-0.265260	-1.558895
1	1.999494	1.219152	-0.843313
6	0.327941	0.486199	0.172204
7	-0.756986	1.173077	-0.622783
1	-0.734442	2.178324	-0.440221
1	-0.661839	1.015081	-1.626675
8	0.266889	0.593726	1.375139
8	-0.637248	-1.369835	-0.368020
1	-0.232808	-1.953063	0.283211
1	-1.703699	0.743608	-0.289902
8	-2.729606	-0.317208	0.089202
1	-1.807215	-0.969947	-0.027628
1	-3.012781	-0.363610	1.007841

17
STEP17: cp_17_fg, Energy=-416.5066347629 Hartree
7	-2.097351	0.620214	0.418244
1	-3.091121	0.796552	0.330898
1	-1.581018	1.496628	0.339409
6	-1.612233	-0.279268	-0.627474
1	-1.388091	0.200242	-1.584293
1	-2.345361	-1.073704	-0.802742
6	-0.334647	-0.953253	-0.140064
7	0.505457	2.185048	-0.222912
1	0.643426	2.504886	-1.177926
1	0.676329	2.998819	0.361756
8	0.488870	-1.453473	-0.879500
8	-0.204671	-0.956109	1.189940
1	-0.963872	-0.406079	1.495237
1	1.276621	1.541788	-0.034379
8	2.758253	0.003522	0.133095
1	3.047715	-0.340476	0.981263
1	2.210301	-0.711887	-0.219597

17
STEP17: cp_17_pcm, Energy=-416.4594140254 Hartree
7	2.454184	-0.701997	-0.101200
1	2.616305	-0.797749	0.897711
1	3.364789	-0.598894	-0.538907
6	1.646576	0.499859	-0.335504
1	1.614042	0.686803	-1.412830
1	2.021859	1.396367	0.175306
6	0.244134	0.185078	0.208629
7	-0.725697	1.333551	-0.333914
1	-0.541468	2.192553	0.183649
1	-0.641718	1.513892	-1.335304
8	0.125976	0.071762	1.473729
8	-0.289681	-0.922455	-0.593534
1	0.456434	-1.540919	-0.622277
1	-1.686103	1.018007	-0.135450
8	-2.967432	-0.471050	-0.115768
1	-2.166640	-1.017783	-0.175777
1	-3.432070	-0.808830	0.655518

11
STEP18: s24, Energy=-321.7510027532 Hartree
6	1.187828	0.371216	-0.299094
8	1.859124	-0.779298	0.172454
6	-0.182887	0.531337	0.368280
8	-0.759958	1.712638	-0.155836
6	-1.008728	-0.661593	0.084943
7	-1.630305	-1.628584	-0.163277
1	-1.611423	1.850418	0.271557
1	-0.039355	0.590217	1.453999
1	1.446654	-1.551294	-0.228026
1	1.049121	0.363633	-1.386285
1	1.796535	1.234634	-0.026023

4
STEP18: s3, Energy=-114.2417723138 Hartree
6	-0.000005	0.533494	0.000000
1	0.937905	1.117604	0.000000
1	-0.937840	1.117731	0.000000
8	-0.000005	-0.679538	0.000000

7
STEP18: s4, Energy=-207.4759087168 Hartree
6	-0.577787	0.593768	0.037484
8	-1.512745	-0.456871	-0.107319
6	0.818804	0.116729	-0.003449
7	1.925104	-0.278002	-0.016907
1	-0.721081	1.151696	0.970002
1	-0.741246	1.274675	-0.799039
1	-1.357549	-1.088377	0.601731

11
STEP18: s24_pcm, Energy=-321.7638898624 Hartree
6	1.193357	0.379803	-0.284932
8	1.854992	-0.781433	0.189311
6	-0.188056	0.529029	0.362034
8	-0.779272	1.692635	-0.185383
6	-1.007755	-0.673019	0.085542
7	-1.648123	-1.627668	-0.156480
1	-1.491600	1.974206	0.399924
1	-0.064794	0.605752	1.447481
1	1.633579	-1.514115	-0.393950
1	1.081320	0.376106	-1.373600
1	1.787319	1.247228	0.008213

4
STEP18: s3_pcm, Energy=-114.2467443661 Hartree
6	0.000000	0.536185	0.000000
1	0.937058	1.114783	0.000000
1	-0.937058	1.114783	0.000000
8	0.000000	-0.680834	0.000000

7
STEP18: s4_pcm, Energy=-207.4867371217 Hartree
6	-0.577036	0.594989	0.033929
8	-1.503939	-0.463333	-0.118965
6	0.821270	0.113797	0.005365
7	1.926284	-0.280970	-0.016884
1	-0.728989	1.151307	0.963417
1	-0.722584	1.274135	-0.806561
1	-1.466303	-1.004703	0.677295

15
STEP18: cr_18_fg, Energy=-378.1492604626 Hartree
6	-2.394372	-1.080210	-0.369832
8	-2.752959	-0.083412	0.226923
6	1.022461	-0.352795	0.612692
8	0.409327	-1.430224	-0.088435
6	2.339187	-0.008428	0.047347
7	3.389992	0.259488	-0.404942
7	-0.801545	2.361120	-0.051869
1	1.004864	-2.184958	-0.045708
1	0.369859	0.518547	0.506481
1	1.149431	-0.583243	1.676352
1	-1.696939	1.879541	-0.074205
1	-1.989621	-1.034790	-1.393443
1	-2.462540	-2.082881	0.083719
1	-0.906446	3.154440	0.572635
1	-0.642344	2.746778	-0.977307

15
STEP18: cr_18_pcm, Energy=-378.1630328589 Hartree
6	-1.511050	-1.407287	-0.647650
8	-2.499337	-0.834395	-0.224978
6	1.232785	0.282955	0.887616
8	0.592374	-0.949317	1.184431
6	2.048446	0.189832	-0.341347
7	2.683687	0.106934	-1.325433
7	-1.456766	2.220732	0.041019
1	1.271850	-1.581099	1.445686
1	0.446610	1.023988	0.718113
1	1.876826	0.620318	1.705165
1	-1.988448	1.367827	-0.117165
1	-0.765599	-0.890501	-1.271661
1	-1.323671	-2.471269	-0.439300
1	-1.986785	2.769507	0.711871
1	-1.484619	2.744261	-0.829155

15
STEP18: ts18_pcm, Energy= -378.1043300520 Hartree, Imaginary Freq= -213.2842 cm^-1
6	1.607929	-0.935250	0.074315
8	2.430212	-0.100355	-0.340870
6	-0.698828	-0.734543	-0.396838
8	-0.891435	-1.826818	0.516716
6	-1.696048	0.275444	-0.254770
7	-2.411804	1.209891	-0.091296
7	0.810067	1.959841	0.296969
1	-1.687327	-2.302074	0.252274
1	0.209152	1.127241	0.122722
1	-0.614215	-1.059726	-1.436816
1	1.773039	1.600521	0.228738
1	1.255852	-0.926984	1.115653
1	1.419550	-1.865783	-0.474749
1	0.642984	2.673302	-0.410136
1	0.624596	2.348853	1.219589

15
STEP18: ts_18, Energy= -378.0768422543 Hartree, Imaginary Freq= -314.7162 cm^-1
6	1.659215	-0.796730	-0.048651
8	2.356122	0.180398	-0.401595
6	-0.621947	-0.796207	-0.382149
8	-0.732768	-1.804183	0.624495
6	-1.670790	0.184532	-0.323596
7	-2.373819	1.136300	-0.228635
7	0.594641	1.804698	0.457365
1	-1.533230	-2.313961	0.460016
1	0.082550	0.901819	0.228194
1	-0.539023	-1.203269	-1.393412
1	1.583730	1.504135	0.252748
1	1.371138	-0.950124	1.002486
1	1.603475	-1.695620	-0.674072
1	0.261494	2.540902	-0.159717
1	0.438403	2.069847	1.425823

15
STEP18: cp_18_fg, Energy=-378.1854099719 Hartree
6	-0.417008	-1.272244	0.223992
8	0.685802	-1.508664	-0.610332
6	-1.246461	-0.085926	-0.287559
8	-2.372008	0.045389	0.564511
6	-0.421566	1.140845	-0.285632
7	0.248869	2.106564	-0.252622
7	2.769542	0.122903	0.386282
1	-2.930965	0.750026	0.221853
1	2.359709	1.050873	0.458327
1	-1.538057	-0.293311	-1.324224
1	1.444186	-1.000256	-0.252332
1	-0.128400	-1.069729	1.263480
1	-1.071959	-2.148085	0.211636
1	3.498198	0.182349	-0.319305
1	3.238264	-0.067986	1.266705

15
STEP18: cp_18_pcm, Energy=-378.1998183338 Hartree
6	-0.286598	-1.263877	0.149860
8	0.798760	-1.334724	-0.744623
6	-1.261432	-0.153951	-0.263085
8	-2.317415	-0.135617	0.681654
6	-0.554316	1.146713	-0.297940
7	0.016595	2.173836	-0.293434
7	2.779528	0.157748	0.456004
1	-3.059803	0.343288	0.295955
1	2.362816	1.000319	0.843366
1	-1.624861	-0.363240	-1.274874
1	1.542856	-0.822375	-0.338576
1	0.040551	-1.076671	1.180180
1	-0.843668	-2.204731	0.127134
1	3.476467	0.472807	-0.213942
1	3.296098	-0.281065	1.213508

11
STEP19: s24, Energy=-321.7510027532 Hartree
6	1.187828	0.371216	-0.299094
8	1.859124	-0.779298	0.172454
6	-0.182887	0.531337	0.368280
8	-0.759958	1.712638	-0.155836
6	-1.008728	-0.661593	0.084943
7	-1.630305	-1.628584	-0.163277
1	-1.611423	1.850418	0.271557
1	-0.039355	0.590217	1.453999
1	1.446654	-1.551294	-0.228026
1	1.049121	0.363633	-1.386285
1	1.796535	1.234634	-0.026023

8
STEP19: s6, Energy=-228.5179434181 Hartree
8	1.713873	-0.229557	-0.006548
1	1.750338	-0.625456	-0.881451
6	0.519096	0.528098	0.076063
1	0.574069	1.091601	1.012695
1	0.408280	1.246810	-0.744147
6	-0.722145	-0.347514	0.135111
1	-0.538558	-1.392478	0.461616
8	-1.835853	0.054059	-0.132922

11
STEP19: s24_pcm, Energy=-321.7638898624 Hartree
6	1.193357	0.379803	-0.284932
8	1.854992	-0.781433	0.189311
6	-0.188056	0.529029	0.362034
8	-0.779272	1.692635	-0.185383
6	-1.007755	-0.673019	0.085542
7	-1.648123	-1.627668	-0.156480
1	-1.491600	1.974206	0.399924
1	-0.064794	0.605752	1.447481
1	1.633579	-1.514115	-0.393950
1	1.081320	0.376106	-1.373600
1	1.787319	1.247228	0.008213

8
STEP19: s6_pcm, Energy=-228.5274521853 Hartree
8	1.721653	-0.212888	0.057876
1	1.829797	-0.642067	-0.796711
6	0.511159	0.524718	0.022031
1	0.496495	1.159151	0.912820
1	0.441027	1.175312	-0.856925
6	-0.717090	-0.365747	0.068227
1	-0.520997	-1.441331	0.244163
8	-1.847995	0.062277	-0.063487

15
STEP19: cr_19_fg, Energy=-378.1859056300 Hartree
8	-2.706197	0.216851	0.216799
1	-2.532338	1.087124	-0.155492
6	-1.727139	-0.673555	-0.285408
1	-2.044757	-1.683192	-0.019808
1	-1.623257	-0.611833	-1.374816
6	-0.351497	-0.435182	0.347722
1	-0.449397	-0.514621	1.439308
6	0.084472	0.949815	0.052362
7	0.429505	2.045662	-0.201113
8	0.534500	-1.388310	-0.180847
1	1.450949	-1.064870	-0.027154
1	2.881761	0.794738	-0.162126
7	3.055694	-0.181769	0.062616
1	3.567892	-0.192333	0.939757
1	3.691315	-0.537061	-0.645866

15
STEP19: cr_19_pcm, Energy=-378.2008825662 Hartree
8	-2.441217	-0.720113	0.646273
1	-2.934089	0.018245	0.274479
6	-1.387934	-1.044902	-0.249632
1	-1.136715	-2.096223	-0.098000
1	-1.678196	-0.897686	-1.294962
6	-0.125582	-0.225681	0.039996
1	0.197774	-0.434309	1.067788
6	-0.447085	1.222801	-0.027148
7	-0.709841	2.365355	-0.109138
8	0.857913	-0.575089	-0.898886
1	1.740513	-0.448130	-0.452172
1	3.300276	0.701644	0.835218
7	3.218682	-0.220488	0.415056
1	3.356971	-0.888846	1.168414
1	4.021625	-0.320456	-0.200590

15
STEP19: ts19_pcm, Energy= -378.1560649331 Hartree, Imaginary Freq= -387.4274 cm^-1
8	2.674343	0.406637	-0.224343
1	2.120239	1.200304	-0.187570
6	1.857879	-0.613316	0.322451
1	2.353084	-1.565689	0.103795
1	1.737718	-0.518658	1.407089
6	0.484707	-0.670311	-0.324250
1	0.502833	-0.488931	-1.410935
6	-0.075999	1.260597	0.004809
7	-1.010525	1.972128	0.190642
8	-0.409384	-1.403849	0.174872
1	-1.938010	-0.921550	-0.055069
1	-2.628353	0.598320	0.041346
7	-2.856400	-0.394173	-0.079631
1	-3.329923	-0.529584	-0.970666
1	-3.468303	-0.704026	0.672644

15
STEP19: ts_19, Energy= -378.1271372181 Hartree, Imaginary Freq= -369.5479 cm^-1
8	2.666975	0.467965	-0.125769
1	2.098541	1.251441	-0.098128
6	1.847631	-0.571149	0.353344
1	2.377403	-1.511034	0.157240
1	1.644802	-0.503294	1.428201
6	0.527905	-0.656358	-0.385306
1	0.596490	-0.419299	-1.457991
6	-0.133217	1.300220	-0.031137
7	-1.193179	1.822453	0.113793
8	-0.389170	-1.404674	0.041958
1	-1.814382	-0.964806	-0.078068
1	-2.423149	0.581673	0.107667
7	-2.745462	-0.414607	0.019519
1	-3.339749	-0.524493	-0.797146
1	-3.245825	-0.707719	0.854129

15
STEP19: cp_19_fg, Energy=-378.1449156875 Hartree
8	2.578953	0.484659	-0.172487
1	2.010125	1.268516	-0.162256
6	1.849588	-0.550933	0.445074
1	2.535926	-1.395633	0.576238
1	1.458186	-0.278786	1.432874
6	0.696142	-1.035571	-0.413435
1	0.792684	-0.803531	-1.493125
6	-0.029307	2.090654	-0.001920
7	-1.080914	1.553875	0.024817
8	-0.263928	-1.645772	0.023436
1	-2.420227	-1.147616	-0.022412
1	-1.934814	0.919940	0.038822
7	-3.032605	-0.335504	0.044205
1	-3.685754	-0.384530	-0.732309
1	-3.580238	-0.442946	0.893115

15
STEP19: cp_19_pcm, Energy=-378.1710199317 Hartree
8	2.462047	0.570190	-0.259499
1	1.771795	1.262237	-0.172205
6	1.903724	-0.580137	0.341390
1	2.632347	-1.393492	0.247301
1	1.681831	-0.442121	1.406388
6	0.636786	-1.024004	-0.357755
1	0.548532	-0.721705	-1.417435
6	-0.018116	2.018947	0.072868
7	-1.185130	1.794340	0.130368
8	-0.234931	-1.683909	0.186380
1	-2.130555	-1.174312	-0.082087
1	-2.353592	0.482346	0.013578
7	-2.848870	-0.441343	-0.066787
1	-3.396642	-0.478699	-0.924583
1	-3.467000	-0.584314	0.729918

13
STEP20: s30, Energy=-376.9773560748 Hartree
6	-0.683960	-1.062832	-0.206853
8	0.257070	-0.744120	0.800723
6	1.238283	0.243177	0.424175
8	0.629910	1.389775	-0.081794
6	-1.845337	-0.151810	-0.179520
7	-2.771140	0.569630	-0.123524
7	2.175176	-0.165700	-0.566908
1	-1.033641	-2.077491	-0.004731
1	2.516270	-1.103414	-0.394988
1	1.802845	-0.077264	-1.504971
1	1.748350	0.410316	1.376779
1	0.029023	1.727047	0.591551
1	-0.240854	-1.043158	-1.208871

7
STEP20: s4, Energy=-207.4759087168 Hartree
6	-0.577787	0.593768	0.037484
8	-1.512745	-0.456871	-0.107319
6	0.818804	0.116729	-0.003449
7	1.925104	-0.278002	-0.016907
1	-0.721081	1.151696	0.970002
1	-0.741246	1.274675	-0.799039
1	-1.357549	-1.088377	0.601731

6
STEP20: s8, Energy=-169.5056476325 Hartree
6	0.161874	0.389634	0.002778
1	0.137569	1.493882	0.001301
8	1.198229	-0.247009	0.006535
7	-1.090797	-0.159505	-0.048819
1	-1.169957	-1.154525	0.103708
1	-1.889108	0.415442	0.167774

13
STEP20: s30_pcm, Energy=-376.9923935959 Hartree
6	-0.692682	-1.079388	-0.143131
8	0.263424	-0.714138	0.835209
6	1.256126	0.238906	0.403692
8	0.651020	1.411245	-0.056337
6	-1.836340	-0.144125	-0.175672
7	-2.760996	0.579366	-0.178704
7	2.121338	-0.196694	-0.641245
1	-1.069054	-2.066790	0.130031
1	2.485148	-1.123205	-0.445772
1	1.655809	-0.197803	-1.542870
1	1.825910	0.389453	1.323235
1	0.164585	1.795914	0.682159
1	-0.262967	-1.145493	-1.147457

7
STEP20: s4_pcm, Energy=-207.4867371217 Hartree
6	-0.577036	0.594989	0.033929
8	-1.503939	-0.463333	-0.118965
6	0.821270	0.113797	0.005365
7	1.926284	-0.280970	-0.016884
1	-0.728989	1.151307	0.963417
1	-0.722584	1.274135	-0.806561
1	-1.466303	-1.004703	0.677295

6
STEP20: s8_pcm, Energy=-169.5165739246 Hartree
6	0.150769	0.389294	0.002963
1	0.128838	1.489734	0.003442
8	1.202960	-0.244003	0.003670
7	-1.082755	-0.161636	-0.032936
1	-1.182723	-1.161159	0.074407
1	-1.895122	0.419132	0.105573

16
STEP20: cr_20_fg, Energy=-453.2892083634 Hartree
6	-2.254308	-0.676728	0.253603
8	-1.766458	0.295033	1.141191
6	1.740397	0.121788	0.438465
8	1.782972	1.059032	-0.352448
6	-1.171203	-1.305556	-0.540709
7	-0.287675	-1.790453	-1.146087
7	2.672659	-0.859945	0.502222
8	-0.692491	2.219354	-0.468486
1	-1.477765	1.053800	0.597343
1	-2.996128	-0.275361	-0.447972
1	2.438501	-1.707404	0.995414
1	3.310244	-0.938462	-0.277708
1	0.947333	0.026487	1.195695
1	-0.907437	2.482631	-1.365742
1	0.245644	1.946070	-0.503824
1	-2.736778	-1.459362	0.843643

16
STEP20: cr_20_pcm, Energy=-453.3073447092 Hartree
6	-2.559909	-0.599410	-0.216618
8	-2.513208	0.393745	0.780554
6	2.131985	0.068190	0.326417
8	1.806505	0.964827	-0.458494
6	-1.304391	-1.384280	-0.273099
7	-0.300322	-1.992878	-0.301699
7	3.279567	-0.623622	0.252306
8	-0.637048	2.141417	-0.108459
1	-1.851150	1.054088	0.486931
1	-2.739825	-0.184856	-1.214721
1	3.435887	-1.409433	0.864586
1	3.893468	-0.493808	-0.539680
1	1.499021	-0.218803	1.176156
1	-0.826649	2.593424	-0.936051
1	0.253273	1.753452	-0.241594
1	-3.374841	-1.285480	0.021114

16
STEP20: ts20_pcm, Energy= -453.2576421199 Hartree, Imaginary Freq= -175.3449 cm^-1
6	-1.040694	-0.960186	0.988259
8	-0.167311	0.062869	1.291654
6	1.627413	-0.064106	-0.047916
8	1.141732	0.590835	-1.058143
6	-1.767016	-0.722388	-0.296863
7	-2.318078	-0.483891	-1.308021
7	1.939678	-1.326799	-0.216226
8	-0.139168	2.324865	0.249678
1	-0.363535	1.475529	0.779163
1	-1.817971	-1.115195	1.753591
1	2.395345	-1.839204	0.524062
1	1.629767	-1.823703	-1.040965
1	2.015793	0.447850	0.822252
1	-0.973444	2.685396	-0.066708
1	0.691142	1.428287	-0.692613
1	-0.528543	-1.932593	0.864554

16
STEP20: ts_20, Energy= -453.2355752983 Hartree, Imaginary Freq= -765.2333 cm^-1
6	-0.919775	-1.205475	0.764238
8	-0.056148	-0.225904	1.223889
6	1.637999	0.098876	-0.030963
8	1.145170	0.879402	-0.916479
6	-1.783486	-0.712026	-0.345658
7	-2.436971	-0.238096	-1.201656
7	2.102981	-1.094163	-0.416202
8	-0.377396	2.058172	0.497618
1	-0.431643	1.091213	0.960614
1	-1.588376	-1.576724	1.555054
1	2.438808	-1.733592	0.286210
1	1.770562	-1.469931	-1.292960
1	1.997267	0.469375	0.925055
1	-1.241908	2.262324	0.125838
1	0.467867	1.587113	-0.374758
1	-0.376091	-2.085579	0.374021

16
STEP20: cp_20_fg, Energy=-453.2690109320 Hartree
6	0.097594	-1.462701	-0.417736
8	-0.455354	-0.301379	-1.006628
6	-1.298545	0.480768	-0.102138
8	-0.626143	0.775866	1.065485
6	1.418261	-1.191267	0.185634
7	2.484978	-0.948091	0.615063
7	-2.516457	-0.154403	0.267576
8	1.383544	2.050152	-0.396615
1	1.269792	1.423403	-1.119856
1	0.227067	-2.202179	-1.211788
1	-2.950137	-0.634623	-0.510798
1	-2.401296	-0.766520	1.066171
1	-1.499064	1.357299	-0.725126
1	2.297808	1.919248	-0.126919
1	0.115256	1.352339	0.809457
1	-0.559307	-1.889407	0.347889

16
STEP20: cp_20_pcm, Energy=-453.2869278953 Hartree
6	-0.279336	-1.566516	-0.207495
8	-0.715565	-0.471241	-0.988877
6	-1.266184	0.635113	-0.229044
8	-0.399059	1.026384	0.778496
6	1.129615	-1.399885	0.208247
7	2.259291	-1.254902	0.495304
7	-2.525867	0.367913	0.388806
8	1.994600	1.734403	-0.366401
1	2.639057	1.056380	-0.133110
1	-0.347527	-2.460995	-0.829556
1	-3.153263	-0.091674	-0.263001
1	-2.416340	-0.213296	1.214058
1	-1.388068	1.388585	-1.011636
1	2.459387	2.566169	-0.229759
1	0.421800	1.357341	0.363184
1	-0.893391	-1.722219	0.685067

13
STEP21: s30, Energy=-376.9802680601 Hartree
7	2.250497	-1.040568	-0.042688
1	2.076725	-1.907269	0.455349
6	1.297010	-0.049341	0.319472
1	1.268385	0.043893	1.416557
8	0.008962	-0.391012	-0.141217
6	-0.954800	0.597273	0.194298
1	-0.848529	1.483468	-0.438093
1	-0.849314	0.904667	1.244233
6	-2.287698	0.013604	0.005166
7	-3.361736	-0.435689	-0.145494
8	1.623724	1.182255	-0.276465
1	2.557927	1.327697	-0.091473
1	2.184918	-1.217810	-1.041453

16
STEP21: s31, Energy=-470.1850748702 Hartree
7	1.408606	-0.760689	-0.456193
1	0.960944	-1.615019	-0.757755
1	2.892640	0.891404	0.729623
6	0.516080	0.210606	0.075663
1	0.640842	0.333003	1.166915
8	-0.763912	-0.307092	-0.197641
6	-1.797113	0.583032	0.183735
1	-1.857238	1.435662	-0.501085
1	-1.638005	0.955681	1.206540
6	-3.064760	-0.152797	0.149999
7	-4.091779	-0.720760	0.125899
8	0.744675	1.446568	-0.552903
1	0.566978	2.147944	0.083034
6	2.719516	-0.851738	-0.011397
1	3.182386	-1.806567	-0.263982
7	3.420745	0.025373	0.609302

13
STEP21: s30_pcm, Energy=-376.9938610873 Hartree
7	2.233129	-1.063984	-0.024393
1	2.023512	-1.920927	0.478283
6	1.301349	-0.044188	0.311269
1	1.263036	0.073541	1.402624
8	0.004120	-0.369616	-0.158131
6	-0.957189	0.603794	0.230613
1	-0.866511	1.518657	-0.361148
1	-0.853587	0.858556	1.292902
6	-2.286802	0.019589	0.014647
7	-3.348993	-0.443533	-0.167313
8	1.643619	1.169156	-0.315088
1	2.525460	1.401849	-0.001130
1	2.193079	-1.250553	-1.023017

16
STEP21: s31_pcm, Energy=-470.2080102545 Hartree
7	1.385469	-0.806182	-0.392847
1	0.935940	-1.695858	-0.566964
1	2.888820	0.913821	0.666147
6	0.506294	0.214147	0.089950
1	0.595084	0.367338	1.176921
8	-0.779065	-0.271743	-0.217338
6	-1.804526	0.594797	0.249314
1	-1.868770	1.503327	-0.357521
1	-1.642756	0.872665	1.298237
6	-3.072094	-0.136609	0.145847
7	-4.089673	-0.712976	0.058048
8	0.804633	1.409249	-0.579441
1	0.624003	2.149463	0.012811
6	2.707691	-0.862717	0.000419
1	3.166643	-1.825346	-0.225432
7	3.428819	0.055850	0.542920

19
STEP21: cr_21_fg, Energy=-546.4806948754 Hartree
7	-0.765150	-0.108176	1.524759
1	-0.323178	-0.274976	2.423019
1	-1.376497	1.444387	-0.747801
6	0.057176	-0.594975	0.472995
1	0.247414	-1.668948	0.620277
8	1.294378	0.085975	0.437965
6	2.152974	-0.430481	-0.568746
1	1.875401	-0.056816	-1.558819
1	2.110114	-1.528367	-0.592157
6	3.526031	-0.020985	-0.251427
7	4.629311	0.300630	-0.011283
8	-0.548988	-0.375079	-0.783231
1	-1.347342	-0.923913	-0.814816
6	-3.780266	-0.337587	0.015822
1	-4.079758	0.537016	0.552252
7	-3.411328	-1.272503	-0.585564
8	-1.917354	2.103356	-0.288253
1	-1.711298	2.932171	-0.726817
1	-0.924464	0.889937	1.405770

19
STEP21: cr_21_pcm, Energy=-546.5014793407 Hartree
7	-0.838120	-0.970160	1.640903
1	-0.475600	-1.813688	2.075287
1	0.034917	1.951087	0.205594
6	-0.264844	-0.788287	0.352529
1	-0.412985	-1.695798	-0.247695
8	1.128276	-0.526989	0.452835
6	1.751815	-0.480933	-0.825529
1	1.423973	0.388067	-1.403757
1	1.540244	-1.390949	-1.400880
6	3.199082	-0.384985	-0.601675
7	4.355221	-0.299396	-0.422904
8	-0.821256	0.333759	-0.287437
1	-1.784426	0.198935	-0.347103
6	-4.838421	-0.161409	-0.689655
1	-5.894606	-0.313429	-0.781922
7	-3.686636	0.006229	-0.589330
8	0.574743	2.723025	0.436706
1	1.229675	2.350253	1.033829
1	-0.614339	-0.175867	2.235113

19
STEP21: ts21_pcm, Energy= -546.4363183896 Hartree, Imaginary Freq= -1228.9806 cm^-1
7	1.087080	0.017101	-0.727068
1	0.802926	0.227697	-1.687989
1	3.027046	0.934790	0.234037
6	0.017100	-0.741413	-0.058791
1	-0.112789	-1.711708	-0.552178
8	-1.116125	0.060360	-0.220423
6	-2.291017	-0.573116	0.285319
1	-2.252075	-0.662154	1.374586
1	-2.421684	-1.567762	-0.156908
6	-3.428757	0.271360	-0.092053
7	-4.342777	0.943756	-0.388263
8	0.363354	-0.880819	1.275256
1	0.380218	-1.816964	1.504925
6	2.466890	-0.732575	-0.726457
1	2.344517	-1.699334	-1.223712
7	3.461865	-0.198375	-0.209019
8	2.328714	1.899969	0.458722
1	2.274227	2.038337	1.410800
1	1.321600	0.938112	-0.189662

19
STEP21: ts_21, Energy= -546.4057726358 Hartree, Imaginary Freq= -1413.7035 cm^-1
7	1.075657	0.010616	-0.794626
1	0.753324	0.100459	-1.760235
1	3.064362	0.808939	0.209099
6	0.028010	-0.591411	0.020506
1	-0.095735	-1.655003	-0.249473
8	-1.138707	0.112595	-0.246491
6	-2.245186	-0.390409	0.500552
1	-2.175142	-0.086959	1.548525
1	-2.277762	-1.487086	0.451512
6	-3.469060	0.151186	-0.096752
7	-4.461042	0.575312	-0.559479
8	0.333410	-0.463209	1.375962
1	1.173994	-0.912207	1.538697
6	2.418038	-0.893463	-0.699475
1	2.217828	-1.838326	-1.219943
7	3.399857	-0.473914	-0.084575
8	2.438572	1.784447	0.179428
1	2.290080	2.140290	1.061416
1	1.490725	1.019716	-0.329011

19
STEP21: cp_21_fg, Energy=-546.4678767708 Hartree
7	1.152474	-0.254266	-0.801755
1	0.718851	-0.138530	-1.710838
1	2.468518	-1.368975	1.035860
6	0.195159	-0.539024	0.222418
1	0.146657	-1.615797	0.465224
8	-1.027959	-0.115651	-0.320112
6	-2.099047	-0.234178	0.601052
1	-2.012244	0.508260	1.401739
1	-2.127074	-1.240771	1.043898
6	-3.350960	-0.006893	-0.126093
7	-4.366803	0.179384	-0.684028
8	0.559258	0.177951	1.376100
1	0.282205	-0.322875	2.151010
6	2.376780	-0.936496	-0.813025
1	2.847566	-0.934581	-1.796581
7	2.987579	-1.492607	0.164803
8	2.059344	2.673383	-0.189612
1	2.056599	2.725155	0.768846
1	1.749448	1.774629	-0.349417

19
STEP21: cp_21_pcm, Energy=-546.4975087525 Hartree
7	1.185851	-0.217158	-0.828676
1	0.737443	-0.197868	-1.739037
1	2.582483	-1.244071	1.001417
6	0.257246	-0.546997	0.220891
1	0.214218	-1.627319	0.425283
8	-0.980109	-0.101769	-0.277141
6	-2.056689	-0.420862	0.595943
1	-2.020222	0.178287	1.511314
1	-2.052232	-1.485812	0.859298
6	-3.299744	-0.116306	-0.120889
7	-4.296384	0.130766	-0.687433
8	0.654214	0.142094	1.374162
1	0.404143	-0.374525	2.150070
6	2.451299	-0.808009	-0.846122
1	2.908815	-0.774054	-1.834937
7	3.112595	-1.313048	0.131061
8	1.606303	2.733661	-0.117167
1	1.342556	2.663060	0.805297
1	1.512432	1.819542	-0.421140

16
STEP23: s32, Energy=-470.2131092417 Hartree
6	-0.099628	1.007049	-0.354811
6	-0.502241	-0.431126	-0.735068
6	1.435739	-0.463526	0.517624
1	-0.630258	-0.543469	-1.813737
1	0.530347	1.408911	-1.158021
8	0.574693	-1.252280	-0.288879
7	0.677045	0.703573	0.861260
7	-1.230598	1.873350	-0.191230
1	-1.743960	1.641096	0.654887
1	-0.949096	2.846115	-0.147010
6	-1.745276	-0.831169	-0.050729
7	-2.741977	-1.137409	0.492318
1	1.298199	1.465035	1.123375
1	1.714103	-1.063582	1.387903
8	2.584226	-0.077078	-0.208551
1	3.046464	-0.883192	-0.466490

13
STEP23: s33, Energy=-393.9261768986 Hartree
6	-0.567554	0.886846	0.414298
6	0.254696	-0.384134	0.770847
6	-1.489408	-0.883994	-0.507669
1	0.438111	-0.483398	1.840580
1	-1.138817	1.199720	1.294980
8	-0.588450	-1.472251	0.343505
7	-1.548279	0.387223	-0.583096
7	0.268473	1.978972	0.007939
1	0.729167	1.773306	-0.874736
1	-0.290295	2.816166	-0.121143
6	1.524550	-0.452037	0.031077
7	2.528162	-0.500182	-0.579516
1	-2.102758	-1.589969	-1.056324

16
STEP23: s32_pcm, Energy=-470.2290347205 Hartree
6	-0.097099	1.006986	-0.358516
6	-0.504022	-0.431554	-0.733979
6	1.443305	-0.461514	0.516205
1	-0.629494	-0.551938	-1.811767
1	0.525255	1.406180	-1.167191
8	0.556627	-1.261584	-0.265912
7	0.683037	0.707173	0.855012
7	-1.222959	1.883230	-0.181092
1	-1.680290	1.692294	0.707398
1	-0.917435	2.851279	-0.168373
6	-1.754982	-0.822885	-0.054826
7	-2.750200	-1.139379	0.483115
1	1.299188	1.474623	1.113825
1	1.735225	-1.052675	1.386278
8	2.575440	-0.093461	-0.236379
1	3.118654	-0.882767	-0.354389

13
STEP23: s33_pcm, Energy=-393.9390095231 Hartree
6	-0.581667	0.869842	0.440838
6	0.277454	-0.396609	0.745214
6	-1.506883	-0.909705	-0.485654
1	0.448313	-0.535111	1.812495
1	-1.079982	1.188832	1.359810
8	-0.516359	-1.496270	0.255366
7	-1.626910	0.359942	-0.481669
7	0.208473	1.965917	-0.051687
1	0.520658	1.783294	-1.002513
1	-0.352406	2.812356	-0.074263
6	1.564966	-0.401148	0.033340
7	2.589872	-0.417181	-0.540210
1	-2.128979	-1.614241	-1.025916

19
STEP23: cr_23_fg, Energy=-546.5016482165 Hartree
6	0.192697	0.794604	0.462414
6	1.183894	-0.364600	0.691363
6	-0.644532	-1.109583	-0.492072
1	1.412777	-0.501264	1.750307
1	-0.488097	0.840928	1.321755
8	0.521359	-1.527413	0.189211
7	-0.475238	0.282631	-0.745390
7	0.844456	2.066415	0.339824
1	1.342963	2.128777	-0.544174
1	0.170626	2.822931	0.385336
6	2.436058	-0.154065	-0.055987
7	3.438185	0.024774	-0.644072
1	-1.368180	0.743581	-0.917360
1	-0.740981	-1.709595	-1.399968
8	-1.787751	-1.321049	0.345186
1	-1.781201	-2.250559	0.603279
8	-3.325593	0.992353	-0.187204
1	-4.257154	1.068770	-0.404716
1	-3.215389	0.090430	0.141153

19
STEP23: cr_23_pcm, Energy=-546.5192904128 Hartree
6	0.217745	0.804322	0.467208
6	1.198589	-0.362631	0.697447
6	-0.649041	-1.102990	-0.474748
1	1.436624	-0.495287	1.754473
1	-0.451452	0.862211	1.333635
8	0.534246	-1.521393	0.194819
7	-0.462602	0.292605	-0.734351
7	0.876396	2.074432	0.321938
1	1.301660	2.145165	-0.599656
1	0.204978	2.830938	0.409402
6	2.449351	-0.162158	-0.059750
7	3.446824	-0.006649	-0.660454
1	-1.355796	0.758140	-0.892852
1	-0.751664	-1.705269	-1.378966
8	-1.778069	-1.290650	0.365719
1	-1.937020	-2.240165	0.445104
8	-3.416865	0.974165	-0.171489
1	-4.295834	0.892312	-0.552644
1	-3.190186	0.073004	0.098233

19
STEP23: ts23_pcm, Energy= -546.4657951911 Hartree, Imaginary Freq= -316.0929 cm^-1
6	0.345991	0.807471	0.531454
6	1.190298	-0.495770	0.627611
6	-0.550882	-0.863867	-0.714301
1	1.300575	-0.843060	1.653985
1	-0.255359	0.914525	1.436866
8	0.429897	-1.498030	-0.104592
7	-0.563601	0.428270	-0.577621
7	1.138902	1.978374	0.349473
1	1.541613	2.025017	-0.582454
1	0.590472	2.817020	0.508332
6	2.506447	-0.372933	-0.010623
7	3.559560	-0.277759	-0.520892
1	-1.501227	0.901729	-0.721018
1	-1.166219	-1.428237	-1.396644
8	-2.421579	-1.092163	0.705132
1	-3.016425	-1.848845	0.747789
8	-3.091250	0.990819	-0.362612
1	-3.769636	0.879360	-1.035403
1	-2.955489	0.025879	0.123557

19
STEP23: ts_23, Energy= -546.4455977325 Hartree, Imaginary Freq= -1169.3152 cm^-1
6	0.242544	0.791932	0.471829
6	1.123516	-0.469753	0.654618
6	-0.589640	-0.930450	-0.686953
1	1.241749	-0.748038	1.701577
1	-0.441732	0.873339	1.321932
8	0.393236	-1.525491	-0.015767
7	-0.550041	0.384172	-0.713826
7	1.007235	1.993311	0.369251
1	1.525389	2.038444	-0.503350
1	0.410888	2.809929	0.442608
6	2.432891	-0.332119	0.003747
7	3.473184	-0.205559	-0.528830
1	-1.576018	0.833287	-0.785728
1	-1.108151	-1.541164	-1.411098
8	-2.193511	-1.077384	0.632112
1	-2.740871	-1.863473	0.729546
8	-2.903236	0.985620	-0.292083
1	-3.684491	1.064569	-0.845455
1	-2.767182	-0.089972	0.210256

19
STEP23: cp_23_fg, Energy=-546.5036995349 Hartree
6	-0.158685	0.624020	-0.439148
6	-1.173956	-0.545638	-0.563242
6	0.185249	-0.860453	1.158633
1	-1.182726	-0.987232	-1.559271
1	0.603153	0.510497	-1.214230
8	-0.692049	-1.533997	0.370739
7	0.509438	0.338800	0.860441
7	-0.781548	1.907294	-0.577128
1	-1.386104	2.113363	0.213344
1	-0.080470	2.637447	-0.642234
6	-2.532474	-0.151501	-0.158765
7	-3.605573	0.172140	0.196223
1	2.314659	0.976691	0.833873
1	0.550235	-1.430049	2.005794
8	2.358993	-1.286088	-0.989636
1	2.946801	-1.718031	-1.613161
8	3.179241	1.047356	0.389141
1	3.789537	1.333700	1.072457
1	2.898403	-0.580760	-0.600147

19
STEP23: cp_23_pcm, Energy=-546.5219039930 Hartree
6	-0.176637	0.721842	-0.463718
6	-0.964173	-0.584667	-0.140670
6	0.325197	-0.003968	1.573079
1	-0.563646	-1.416128	-0.721355
1	0.429220	0.564397	-1.356267
8	-0.684838	-0.852236	1.256293
7	0.720533	0.856387	0.713332
7	-1.026332	1.866801	-0.676407
1	-1.461362	2.159226	0.195789
1	-0.469670	2.648043	-1.011306
6	-2.412681	-0.485371	-0.314731
7	-3.576699	-0.428138	-0.458134
1	2.612999	0.950640	0.208180
1	0.720459	-0.133275	2.574582
8	1.874536	-1.765974	-0.813576
1	2.197675	-2.247643	-1.580559
8	3.364393	0.600489	-0.301250
1	4.121921	0.719674	0.279767
1	2.526937	-1.055530	-0.695869

