Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_H-H+ DZ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.9033 1 1 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7232,1.1354,.8999;.6608,1.0571,.8381;1.4484,2.1326,.4023;.7553,3.2967,.0513;-.6219,3.4127,.1324;-1.3657,2.3167,.5523;-1.3005,.2803,1.2305;1.1586,.1385,1.1301;-1.1284,4.3351,-.1268;-2.4445,2.3939,.6118;1.5319,4.4845,-.3811;3.0072,1.8944,.2461;1.0902,5.061,-1.6862;.1222,5.5412,-1.5628;1.8335,5.7923,-2.001;1.0271,4.2583,-2.4166;1.6115,5.5283,.6848;2.3187,6.2935,.368;.6229,5.9609,.8272;1.9447,5.0609,1.6093;2.4873,4.1322,-.5527;3.5753,1.2175,1.0281;3.5465,2.4146,-.6654; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-H+.log NProcShared=64 Mem=60GB Chk=Me_H-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_H-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3876 1.3889 1.0834 1.4025 1.0848 1.3996 1.5845 1.3845 1.4835 1.3895 1.0838 1.0832 1.4936 1.494 1.0327 1.18 1.18 1.0876 1.0892 1.0871 1.089 1.0885 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.8862 120.0347 120.0748 122.0531 119.5689 118.3775 115.9546 117.8933 125.977 123.2022 118.6766 118.0806 118.9577 121.4804 119.5616 119.921 120.5075 119.5703 114.1411 112.2926 105.0432 111.6841 105.0758 107.9147 119.6375 117.3535 123.009 109.5402 108.0551 108.6169 110.114 110.5198 109.9425 108.5412 108.8213 108.803 110.4016 110.4932 109.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 -1.4893 178.7592 179.2625 -0.489 0.5712 -179.031 179.8191 0.2168 0.88 -174.601 -179.3657 5.1534 0.6395 178.2727 175.703 -6.6637 -37.8275 142.1499 147.1948 -32.8279 -1.519 178.6837 -179.1655 1.0372 127.7702 -103.8146 13.2137 -54.4743 73.9408 -169.0308 0.8798 -179.5142 -179.3189 0.2871 70.8354 -169.1978 -49.9649 -57.8879 62.0789 -178.6882 -174.6272 -54.6605 64.5725 171.0886 -68.7279 50.8052 -59.2162 60.9673 -179.4996 55.7895 175.973 -64.4939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00469 0.00592 0.00812 0.01468 0.01760 0.02107 0.02178 0.02220 0.02234 0.02371 0.02399 0.02680 0.03938 0.05064 0.05071 0.05841 0.05962 0.06075 0.06103 0.06204 0.11133 0.15842 0.15953 0.15985 0.16000 0.16001 0.16012 0.16029 0.16053 0.16271 0.16393 0.16651 0.19252 0.20593 0.22026 0.22604 0.24347 0.25165 0.25833 0.26142 0.26422 0.30260 0.32981 0.33608 0.34898 0.34934 0.35020 0.35039 0.35131 0.35196 0.35481 0.35598 0.35608 0.35720 0.36084 0.42505 0.42838 0.44595 0.46676 0.47121 0.47799 0.50151 -4.34499508e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62724 2.62773 2.04836 2.65945 2.05048 2.65823 2.92144 2.61301 2.79851 2.63689 2.05084 2.04915 2.82975 2.83167 1.93821 2.24847 2.27288 2.05713 2.05910 2.05715 2.05884 2.05696 2.05779 2.08884 2.09800 2.09635 2.12697 2.08870 2.06751 2.02665 2.07670 2.17983 2.15188 2.06188 2.06928 2.06877 2.12710 2.08731 2.10324 2.09878 2.08116 1.97892 1.95645 1.83289 1.96149 1.86203 1.86042 2.08939 2.13872 2.05507 1.90579 1.89210 1.89311 1.91904 1.92359 1.92958 1.89574 1.89852 1.89068 1.92546 1.93133 1.92127 0.00015 3.14085 -3.14038 0.00032 -0.00327 3.14134 3.13726 -0.00131 0.00229 -3.14019 -3.13842 0.00228 -0.00177 3.12117 3.14077 -0.01948 -0.01154 3.13107 3.12908 -0.01149 -0.00119 3.13899 -3.12405 0.01612 2.12526 -1.91412 0.09899 -1.03409 1.20972 -3.06035 0.00376 -3.14083 -3.13645 0.00215 1.22315 -2.96946 -0.87354 -1.01806 1.07252 -3.11475 -3.05104 -0.96046 1.13546 3.05847 -1.12848 0.95974 -0.97177 1.12446 -3.07049 1.06217 -3.12478 -1.03655 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00007 0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00007 0.00006 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00008 0.00008 0.00003 -0.00004 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 -0.00004 0.00004 -0.00003 0.00013 0.00015 0.00007 0.00009 -0.00008 -0.00011 -0.00002 -0.00005 -0.00006 0.00018 -0.00008 0.00016 -0.00006 0.00005 -0.00032 -0.00021 0.00009 -0.00001 0.00036 0.00025 0.00011 0.00016 -0.00000 0.00004 -0.00051 -0.00049 -0.00054 -0.00040 -0.00038 -0.00043 -0.00004 -0.00001 -0.00009 -0.00005 -0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00004 0.00009 0.00010 0.00009 0.00058 0.00055 0.00050 0.00060 0.00058 0.00053 0.00055 0.00053 0.00047 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00004 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00008 -0.00003 0.00005 0.00001 0.00009 -0.00010 0.00006 -0.00001 -0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00008 0.00005 0.00012 0.00009 -0.00003 -0.00003 -0.00008 -0.00007 -0.00009 -0.00004 -0.00006 -0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00005 -0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00004 0.00006 -0.00005 0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00004 0.00006 0.00007 0.00004 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00005 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00004 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00011 0.00004 0.00011 -0.00007 0.00000 0.00002 0.00009 -0.00011 0.00007 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00021 0.00020 0.00019 0.00018 -0.00011 -0.00014 -0.00009 -0.00012 -0.00015 0.00014 -0.00014 0.00015 -0.00000 0.00008 -0.00031 -0.00023 0.00004 -0.00001 0.00036 0.00031 0.00010 0.00015 0.00001 0.00007 -0.00053 -0.00045 -0.00048 -0.00045 -0.00037 -0.00040 -0.00004 -0.00001 -0.00009 -0.00007 0.00004 0.00005 0.00006 0.00008 0.00009 0.00010 0.00005 0.00006 0.00007 0.00055 0.00053 0.00052 0.00058 0.00056 0.00054 0.00056 0.00054 0.00053 2.62724 2.62774 2.04836 2.65944 2.05049 2.65824 2.92144 2.61300 2.79850 2.63690 2.05086 2.04915 2.82975 2.83171 1.93819 2.24848 2.27284 2.05713 2.05909 2.05715 2.05884 2.05697 2.05780 2.08884 2.09800 2.09634 2.12697 2.08872 2.06750 2.02667 2.07671 2.17981 2.15187 2.06192 2.06926 2.06878 2.12712 2.08729 2.10324 2.09879 2.08115 1.97893 1.95634 1.83293 1.96161 1.86196 1.86042 2.08941 2.13881 2.05496 1.90587 1.89211 1.89310 1.91901 1.92354 1.92958 1.89576 1.89852 1.89068 1.92543 1.93135 1.92126 0.00036 3.14105 -3.14019 0.00050 -0.00338 3.14121 3.13717 -0.00143 0.00214 -3.14005 -3.13856 0.00243 -0.00177 3.12125 3.14045 -0.01971 -0.01150 3.13106 3.12944 -0.01119 -0.00109 3.13914 -3.12404 0.01619 2.12473 -1.91457 0.09851 -1.03454 1.20934 -3.06075 0.00372 -3.14084 -3.13655 0.00208 1.22319 -2.96940 -0.87347 -1.01799 1.07261 -3.11465 -3.05099 -0.96039 1.13553 3.05902 -1.12796 0.96026 -0.97119 1.12502 -3.06995 1.06274 -3.12424 -1.03603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001683 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.043200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3903 1.3905 1.0839 1.4073 1.0851 1.4067 1.546 1.3827 1.4809 1.3954 1.0853 1.0844 1.4974 1.4985 1.0257 1.1898 1.2028 1.0886 1.0896 1.0886 1.0895 1.0885 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.6819 120.2063 120.1117 121.8665 119.6737 118.4598 116.1187 118.9861 124.8952 123.2938 118.1371 118.5607 118.532 121.8738 119.5942 120.5068 120.2511 119.242 113.3836 112.0963 105.0169 112.3852 106.6862 106.594 119.7134 122.5396 117.747 109.194 108.4092 108.4673 109.9531 110.2138 110.5568 108.6178 108.777 108.3281 110.3209 110.6573 110.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0086 179.9577 -179.9307 0.0183 -0.1875 179.9857 179.7519 -0.0748 0.1311 -179.9196 -179.8185 0.1308 -0.1014 178.8297 179.9527 -1.1161 -0.6615 179.397 179.2829 -0.6586 -0.0682 179.8506 -178.9951 0.9238 121.7682 -109.6711 5.6719 -59.249 69.3117 -175.3453 0.2152 -179.9563 -179.7055 0.123 70.0814 -170.1373 -50.0499 -58.3307 61.4506 -178.4621 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center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 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-0.00017 0.00103 -0.00074 0.00037 -0.00037 0.00113 0.00104 0.00045 0.00136 0.00277 0.00032 0.00259 0.00241 -0.00013 -0.11905 -0.23182 -0.09770 0.00134 -0.00101 -0.00082 -0.00006 0.00100 -0.04379 -0.03571 -0.10063 -0.22992 -0.08334 0.00192 -0.00009 -0.00001 0.00115 0.00400 -0.22938 -0.17846 0.00188 0.00344 0.00488 -0.00025 0.00009 0.00110 0.00001 0.00127 0.00217 -0.00173 -0.00466 -0.00715 -0.00154 -0.00060 0.00016 0.00305 0.00008 0.00352 0.00254 -0.00016 0.00132 0.00197 -0.00009 -0.00183 0.00051 0.00886 0.00028 0.01052 -0.00085 0.00008 0.03910 0.07712 0.21681 -0.00070 0.00159 0.00045 0.00046 -0.00174 0.03578 0.01037 0.03273 0.07219 0.25290 -0.00386 0.00146 0.00537 -0.00424 -0.00011 -0.18370 -0.06190 -0.00246 -0.00533 -0.00537 -0.00013 0.00002 0.00114 0.00005 0.00134 0.00294 0.00035 0.00019 0.00192 -0.00394 -0.00067 0.00003 0.00319 -0.00035 0.00402 -0.00978 -0.00361 0.00025 -0.00003 0.00192 -0.00189 0.00028 0.00994 -0.00089 0.01184 0.00328 0.00108 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68352 0.75715 0.73849 0.56817 0.49209 0.19364 0.24236 0.38897 0.00284 0.00506 0.00413 0.01035 0.01182 1.99658 0.68970 0.76353 0.73463 0.53763 0.52768 0.20958 0.28860 0.36967 0.00321 0.00630 0.00352 0.01119 0.01193 1.99668 0.67108 0.79012 0.71154 0.58163 0.51682 0.12539 0.14092 0.40370 0.00334 0.00252 0.00584 0.00822 0.01127 1.99665 0.68469 0.74659 0.66664 0.61585 0.43033 0.16831 0.12990 0.38265 0.00408 0.00864 0.00717 0.01401 0.01797 1.99652 0.67956 0.74594 0.74091 0.59135 0.46803 0.16142 0.28373 0.40161 0.00328 0.00607 0.00358 0.01117 0.00955 1.99655 0.68851 0.76106 0.73884 0.54723 0.51558 0.29992 0.18153 0.36244 0.00374 0.00337 0.00604 0.01225 0.00990 0.52830 0.28097 0.00350 0.00556 0.00294 0.52866 0.28455 0.00311 0.00636 0.00253 0.52625 0.29116 0.00324 0.00623 0.00286 0.52850 0.27553 0.00782 0.00188 0.00229 1.99715 0.76740 0.85810 0.83246 0.82423 0.83445 0.47071 0.43507 0.42580 0.01174 0.00630 0.01155 0.00886 0.00900 1.99625 0.58110 0.64928 0.61245 0.13718 0.44303 0.12105 0.24258 0.08546 0.00378 0.00568 0.00259 0.01113 0.01240 1.99642 0.65985 0.75051 0.74312 0.59605 0.60872 0.35837 0.34713 0.16232 0.01070 0.00490 0.01067 0.00452 0.00809 0.52238 0.26631 0.00650 0.00316 0.00144 0.52242 0.26304 0.00420 0.00464 0.00218 0.52152 0.25765 0.00213 0.00485 0.00403 1.99644 0.66065 0.76499 0.65610 0.66703 0.60855 0.37819 0.23869 0.24932 0.00710 0.00412 0.01349 0.00627 0.00797 0.52254 0.26397 0.00404 0.00498 0.00201 0.52180 0.26511 0.00652 0.00257 0.00196 0.52162 0.25968 0.00273 0.00221 0.00607 0.49059 0.12469 0.01386 0.00591 0.00382 0.52115 0.48093 0.00166 0.00426 0.00050 0.52638 0.51524 0.00318 0.00255 0.00059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.095146 -0.153741 0.030936 0.126515 -0.102739 -0.126957 0.178734 0.174798 0.170263 0.183979 -0.492819 0.096035 -0.261362 0.200205 0.203517 0.209813 -0.258893 0.202466 0.202032 0.207692 0.361126 -0.008507 -0.047949 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.513472 -0.488816 -0.480526 -0.417280 -0.411724 -0.077327 -0.017764 0.037379 0.060722 0.097303 1.331901 1.111392 1.219172 1.083493 1.174670 0.999533 1.374269 1.174496 1.166025 1.216737 3.892585303538D+02 4.5809 19.8043 -0.8526 20.3450 -42.3438 40.6498 -53.1881 24.6546 -3.3794 -8.7992 -24.0498 58.9438 -34.8941 24.6546 -3.3794 -8.7992 -130.8223 -30.3158 -37.5012 83.2494 -114.1997 -8.2259 -37.7385 -155.4431 -50.4722 -11.5779 -899.5295 -1617.8904 -284.6703 -427.4479 13.3941 183.3534 -152.5538 18.8479 -0.8455 -560.2488 -187.9042 -633.4360 4.3790 -41.3341 -125.8559 0 -391.9607826 5.139E-9 2.454E-5 -17.880408,43.8232993,-25.9428913,18.3300569,-2.5124943,-6.5419656 C01 [X(C8H13B1N1)] 0.3396353 1.7749423 -0.5769467 -0.000020623 0.000003992 -0.000034852 -0.000022092 -0.000005776 -0.000046556 -0.000022460 -0.000016389 0.000003909 -0.000001836 0.000009998 0.000002977 0.000012108 0.000013548 0.000002443 -0.000017063 0.000009041 -0.000016430 -0.000030418 0.000004373 -0.000044097 -0.000029608 -0.000019936 -0.000056772 0.000002990 0.000024439 0.000015773 -0.000008213 0.000023529 -0.000017230 0.000011510 -0.000003031 -0.000005882 -0.000017279 -0.000010920 -0.000033063 0.000026274 0.000020225 0.000034416 0.000025910 0.000034306 0.000018728 0.000019082 0.000025744 0.000036582 0.000004353 0.000038762 0.000008966 0.000019467 -0.000021197 0.000050037 0.000027634 -0.000016773 0.000045991 0.000022006 -0.000009195 0.000044452 0.000017658 -0.000032999 0.000029877 0.000004686 -0.000002717 0.000009540 -0.000018384 -0.000031839 -0.000042234 -0.000005703 -0.000037186 -0.000006577 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7273,1.1412,.9297;.6532,1.0381,.8008;1.4411,2.118,.3609;.751,3.3069,.0624;-.6202,3.439,.1815;-1.3603,2.3395,.6182;-1.308,.2924,1.2721;1.1471,.1032,1.0446;-1.1289,4.3685,-.053;-2.4365,2.4301,.7151;1.5396,4.48,-.3793;2.9707,1.9291,.2402;1.1362,4.9941,-1.7266;.153,5.4559,-1.6538;1.8708,5.7322,-2.0474;1.1077,4.1563,-2.4211;1.5711,5.5609,.658;2.2316,6.3554,.3124;.5613,5.9425,.7972;1.9403,5.132,1.5884;2.5009,4.1345,-.4717;3.4606,.8842,.53;3.7028,2.8048,-.1389; Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_H-H+ DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7273,1.1412,.9297;.6532,1.0381,.8008;1.4411,2.118,.3609;.751,3.3069,.0624;-.6202,3.439,.1815;-1.3603,2.3395,.6182;-1.308,.2924,1.2721;1.147,.1032,1.0446;-1.1289,4.3685,-.053;-2.4365,2.4301,.7151;1.5396,4.48,-.3793;2.9707,1.9291,.2402;1.1362,4.9941,-1.7266;.153,5.4559,-1.6538;1.8708,5.7322,-2.0474;1.1077,4.1563,-2.4211;1.5711,5.5609,.658;2.2316,6.3554,.3124;.5613,5.9425,.7972;1.9403,5.132,1.5884;2.5009,4.1345,-.4717;3.4606,.8842,.53;3.7028,2.8048,-.1389; Me_H-H+ DZ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3903 1.3905 1.0839 1.4073 1.0851 1.4067 1.546 1.3827 1.4809 1.3954 1.0853 1.0844 1.4974 1.4985 1.0257 1.1898 1.2028 1.0886 1.0896 1.0886 1.0895 1.0885 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.6819 120.2063 120.1117 121.8665 119.6737 118.4598 116.1187 118.9861 124.8952 123.2938 118.1371 118.5607 118.532 121.8738 119.5942 120.5068 120.2511 119.242 113.3836 112.0963 105.0169 112.3852 106.6862 106.594 119.7134 122.5396 117.747 109.194 108.4092 108.4673 109.9531 110.2138 110.5568 108.6178 108.777 108.3281 110.3209 110.6573 110.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 0.0086 179.9577 -179.9307 0.0183 -0.1875 179.9857 179.7519 -0.0748 0.1311 -179.9196 -179.8185 0.1308 -0.1014 178.8297 179.9527 -1.1161 -0.6615 179.397 179.2829 -0.6586 -0.0682 179.8506 -178.9951 0.9238 121.7682 -109.6711 5.6719 -59.249 69.3117 -175.3453 0.2152 -179.9563 -179.7055 0.123 70.0814 -170.1373 -50.0499 -58.3307 61.4506 -178.4621 -174.8116 -55.0302 65.0571 175.2375 -64.6574 54.9893 -55.678 64.4271 -175.9263 60.8581 -179.0368 -59.3902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00199 0.00531 0.00642 0.00868 0.01429 0.01797 0.01821 0.02036 0.02460 0.02614 0.02876 0.02894 0.03085 0.04404 0.04729 0.04831 0.04911 0.04930 0.05038 0.05148 0.05610 0.08776 0.11169 0.11434 0.11986 0.12597 0.12841 0.13301 0.14060 0.15568 0.17054 0.17491 0.17933 0.18711 0.19407 0.19537 0.19713 0.20353 0.21107 0.23670 0.25459 0.25714 0.27582 0.31701 0.32167 0.33817 0.35763 0.35867 0.36008 0.36136 0.36321 0.36428 0.36686 0.36964 0.37153 0.37267 0.37882 0.42245 0.43548 0.46822 0.48051 0.52081 0.53028 Angle between quadratic step and forces= 72.95 degrees. 1 2 0.00037821 0.00000009 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62724 2.62773 2.04836 2.65945 2.05048 2.65823 2.92144 2.61301 2.79851 2.63689 2.05084 2.04915 2.82975 2.83167 1.93821 2.24847 2.27288 2.05713 2.05910 2.05715 2.05884 2.05696 2.05779 2.08884 2.09800 2.09635 2.12697 2.08870 2.06751 2.02665 2.07670 2.17983 2.15188 2.06188 2.06928 2.06877 2.12710 2.08731 2.10324 2.09878 2.08116 1.97892 1.95645 1.83289 1.96149 1.86203 1.86042 2.08939 2.13872 2.05507 1.90579 1.89210 1.89311 1.91904 1.92359 1.92958 1.89574 1.89852 1.89068 1.92546 1.93133 1.92127 0.00015 3.14085 -3.14038 0.00032 -0.00327 3.14134 3.13726 -0.00131 0.00229 -3.14019 -3.13842 0.00228 -0.00177 3.12117 3.14077 -0.01948 -0.01154 3.13107 3.12908 -0.01149 -0.00119 3.13899 -3.12405 0.01612 2.12526 -1.91412 0.09899 -1.03409 1.20972 -3.06035 0.00376 -3.14083 -3.13645 0.00215 1.22315 -2.96946 -0.87354 -1.01806 1.07252 -3.11475 -3.05104 -0.96046 1.13546 3.05847 -1.12848 0.95974 -0.97177 1.12446 -3.07049 1.06217 -3.12478 -1.03655 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00013 0.00005 0.00010 -0.00007 0.00001 0.00004 0.00007 -0.00011 0.00009 0.00002 0.00000 -0.00005 -0.00005 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00021 0.00022 0.00018 0.00018 -0.00013 -0.00015 -0.00009 -0.00011 -0.00013 0.00021 -0.00014 0.00020 -0.00003 0.00001 -0.00040 -0.00035 -0.00005 -0.00010 0.00032 0.00028 0.00011 0.00015 0.00007 0.00011 -0.00033 -0.00027 -0.00030 -0.00029 -0.00023 -0.00025 -0.00003 -0.00001 -0.00007 -0.00005 0.00009 0.00010 0.00011 0.00015 0.00016 0.00016 0.00013 0.00014 0.00014 0.00069 0.00068 0.00065 0.00072 0.00071 0.00068 0.00070 0.00068 0.00066 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00004 -0.00013 0.00005 0.00010 -0.00007 0.00001 0.00004 0.00007 -0.00011 0.00009 0.00002 0.00000 -0.00005 -0.00005 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00021 0.00022 0.00018 0.00018 -0.00013 -0.00015 -0.00009 -0.00011 -0.00013 0.00021 -0.00014 0.00020 -0.00003 0.00001 -0.00040 -0.00035 -0.00005 -0.00010 0.00032 0.00028 0.00011 0.00015 0.00007 0.00011 -0.00033 -0.00027 -0.00030 -0.00029 -0.00023 -0.00025 -0.00003 -0.00001 -0.00007 -0.00005 0.00009 0.00010 0.00011 0.00015 0.00016 0.00016 0.00013 0.00014 0.00014 0.00069 0.00068 0.00065 0.00072 0.00071 0.00068 0.00070 0.00068 0.00066 2.62725 2.62773 2.04836 2.65943 2.05049 2.65823 2.92145 2.61300 2.79850 2.63690 2.05085 2.04915 2.82973 2.83171 1.93820 2.24848 2.27284 2.05713 2.05909 2.05715 2.05884 2.05697 2.05779 2.08884 2.09800 2.09634 2.12697 2.08872 2.06750 2.02667 2.07672 2.17979 2.15187 2.06192 2.06926 2.06878 2.12712 2.08729 2.10323 2.09880 2.08115 1.97895 1.95632 1.83294 1.96160 1.86196 1.86042 2.08944 2.13879 2.05496 1.90588 1.89211 1.89312 1.91900 1.92354 1.92958 1.89576 1.89850 1.89068 1.92545 1.93136 1.92126 0.00036 3.14107 -3.14021 0.00050 -0.00340 3.14120 3.13717 -0.00142 0.00216 -3.13998 -3.13856 0.00249 -0.00180 3.12118 3.14037 -0.01983 -0.01159 3.13097 3.12940 -0.01122 -0.00108 3.13914 -3.12399 0.01623 2.12493 -1.91439 0.09870 -1.03438 1.20949 -3.06061 0.00373 -3.14084 -3.13652 0.00210 1.22324 -2.96936 -0.87343 -1.01791 1.07267 -3.11459 -3.05091 -0.96032 1.13560 3.05917 -1.12780 0.96040 -0.97104 1.12517 -3.06981 1.06287 -3.12410 -1.03590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001760 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.189498e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3903 1.3905 1.0839 1.4073 1.0851 1.4067 1.546 1.3827 1.4809 1.3954 1.0853 1.0844 1.4974 1.4985 1.0257 1.1898 1.2028 1.0886 1.0896 1.0886 1.0895 1.0885 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.6819 120.2063 120.1117 121.8665 119.6737 118.4598 116.1187 118.9861 124.8952 123.2938 118.1371 118.5607 118.532 121.8738 119.5942 120.5068 120.2511 119.242 113.3836 112.0963 105.0169 112.3852 106.6862 106.594 119.7134 122.5396 117.747 109.194 108.4092 108.4673 109.9531 110.2138 110.5568 108.6178 108.777 108.3281 110.3209 110.6573 110.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0086 179.9577 -179.9307 0.0183 -0.1875 179.9857 179.7519 -0.0748 0.1311 -179.9196 -179.8185 0.1308 -0.1014 178.8297 179.9527 -1.1161 -0.6615 179.397 179.2829 -0.6586 -0.0682 179.8506 -178.9951 0.9238 121.7682 -109.6711 5.6719 -59.249 69.3117 -175.3453 0.2152 -179.9563 -179.7055 0.123 70.0814 -170.1373 -50.0499 -58.3307 61.4506 -178.4621 -174.8116 -55.0302 65.0571 175.2375 -64.6574 54.9893 -55.678 64.4271 -175.9263 60.8581 -179.0368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.390277 0.000000 2.445266 1.407321 0.000000 2.761797 2.387947 1.406674 0.000000 2.418816 2.787341 2.454818 1.382743 0.000000 1.390537 2.404386 2.821861 2.387945 1.395384 0.000000 1.083947 2.150392 3.423490 3.845741 3.400429 2.149625 0.000000 2.145666 1.085068 2.147865 3.374192 3.872406 3.386700 2.472808 0.000000 3.397348 3.872522 3.441077 2.162079 1.085260 2.149564 4.289749 4.957571 0.000000 2.151445 3.389864 3.906214 3.369717 2.145051 1.084364 2.480632 4.285450 2.461056 0.000000 4.242548 3.745007 2.477210 1.480906 2.462324 3.739748 5.326463 4.619289 2.690716 4.605297 0.000000 3.843326 2.545425 1.545960 2.618563 3.895887 4.366777 4.695808 2.703088 4.779503 5.451090 2.989797 0.000000 5.037149 4.719276 3.566910 2.489105 3.023967 4.333254 6.088673 5.621478 2.884986 5.029879 1.497440 4.077784 0.000000 5.105410 5.078602 4.106032 2.814434 2.834475 4.142895 6.111993 6.076233 2.321318 4.633820 2.121131 4.895364 1.088588 0.000000 6.057180 5.624015 4.364272 3.403980 4.053638 5.390272 7.121398 6.462953 3.851706 6.089932 2.111914 4.572349 1.089631 1.783781 0.000000 4.866740 4.506735 3.464860 2.648832 3.205278 4.316089 5.865540 5.332936 3.264277 5.037496 2.111892 3.938726 1.088598 1.785774 1.790350 0.000000 4.988971 4.617227 3.458136 2.471421 3.087350 4.355689 6.035143 5.487783 3.036072 5.085873 1.498456 3.914500 2.489327 2.714109 2.727296 3.415888 0.000000 6.026942 5.568156 4.310836 3.398300 4.081184 5.396561 7.085884 6.387729 3.921077 6.112412 2.115362 4.488219 2.685283 2.999266 2.467217 3.683919 1.089490 0.000000 4.972967 4.905307 3.948605 2.742737 2.836002 4.087318 5.970194 5.873863 2.461143 4.618493 2.116655 4.714156 2.756690 2.531928 3.138530 3.721050 1.088497 1.787594 0.000000 4.845173 4.363111 3.292411 2.659681 3.376633 4.430878 5.837138 5.119920 3.563266 5.217155 2.111249 3.624630 3.413881 3.716260 3.685598 4.209591 1.088937 1.791600 1.784530 0.000000 4.619992 3.823753 2.425415 2.008025 3.263702 4.395253 5.684150 4.514793 3.661373 5.356391 1.025658 2.364593 2.043596 2.942070 2.330768 2.396152 2.043327 2.370635 2.939556 2.356492 0.000000 4.214746 2.824656 2.372593 3.664648 4.827132 5.036517 4.862127 2.495459 5.791693 6.099163 4.176902 1.189840 5.233222 6.050523 5.716045 4.995144 5.045547 5.611768 5.836420 4.634107 3.533928 0.000000 4.851285 3.647573 2.415969 3.000912 4.381013 5.140467 5.780225 3.902750 5.079170 6.209717 2.746507 1.202757 3.728452 4.682258 3.945613 3.710685 3.574180 3.869727 4.537661 3.391986 1.822989 2.048141 0.000000 2.0839032 1.1096925 0.8508826 1 -391.960782593 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=516791550. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.45D-15 1.39D-09 XBig12= 6.39D+01 4.99D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.45D-15 1.39D-09 XBig12= 5.08D+00 5.97D-01. 69 vectors produced by pass 2 Test12= 8.45D-15 1.39D-09 XBig12= 9.42D-02 8.77D-02. 69 vectors produced by pass 3 Test12= 8.45D-15 1.39D-09 XBig12= 5.36D-04 3.81D-03. 69 vectors produced by pass 4 Test12= 8.45D-15 1.39D-09 XBig12= 2.36D-06 2.05D-04. 69 vectors produced by pass 5 Test12= 8.45D-15 1.39D-09 XBig12= 8.63D-09 1.12D-05. 49 vectors produced by pass 6 Test12= 8.45D-15 1.39D-09 XBig12= 3.78D-11 6.24D-07. 4 vectors produced by pass 7 Test12= 8.45D-15 1.39D-09 XBig12= 1.36D-13 4.10D-08. 2 vectors produced by pass 8 Test12= 8.45D-15 1.39D-09 XBig12= 4.76D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 469 with 72 vectors. Isotropic polarizability for W= 0.000000 109.79 Bohr**3. 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0.00217 -0.00173 -0.00466 -0.00715 -0.00154 -0.00060 0.00016 0.00305 0.00008 0.00352 0.00254 -0.00016 0.00132 0.00197 -0.00009 -0.00183 0.00051 0.00886 0.00028 0.01052 -0.00085 0.00008 0.03910 0.07712 0.21681 -0.00070 0.00159 0.00045 0.00046 -0.00174 0.03578 0.01037 0.03273 0.07219 0.25290 -0.00386 0.00146 0.00537 -0.00424 -0.00011 -0.18370 -0.06190 -0.00246 -0.00533 -0.00537 -0.00013 0.00002 0.00114 0.00005 0.00134 0.00294 0.00035 0.00019 0.00192 -0.00394 -0.00067 0.00003 0.00319 -0.00035 0.00402 -0.00978 -0.00361 0.00025 -0.00003 0.00192 -0.00189 0.00028 0.00994 -0.00089 0.01184 0.00328 0.00108 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 H 1S 2S 3PX 3PY 3PZ 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 H 1S|2S|3PX|3PY|3PZ|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68352 0.75715 0.73849 0.56817 0.49209 0.19364 0.24236 0.38897 0.00284 0.00506 0.00413 0.01035 0.01182 1.99658 0.68970 0.76353 0.73463 0.53763 0.52768 0.20958 0.28860 0.36967 0.00321 0.00630 0.00352 0.01119 0.01193 1.99668 0.67108 0.79012 0.71154 0.58163 0.51682 0.12539 0.14092 0.40370 0.00334 0.00252 0.00584 0.00822 0.01127 1.99665 0.68469 0.74659 0.66664 0.61585 0.43033 0.16831 0.12990 0.38265 0.00408 0.00864 0.00717 0.01401 0.01797 1.99652 0.67956 0.74594 0.74091 0.59135 0.46803 0.16142 0.28373 0.40161 0.00328 0.00607 0.00358 0.01117 0.00955 1.99655 0.68851 0.76106 0.73884 0.54723 0.51558 0.29992 0.18153 0.36244 0.00374 0.00337 0.00604 0.01225 0.00990 0.52830 0.28097 0.00350 0.00556 0.00294 0.52866 0.28455 0.00311 0.00636 0.00253 0.52625 0.29116 0.00324 0.00623 0.00286 0.52850 0.27553 0.00782 0.00188 0.00229 1.99715 0.76740 0.85810 0.83246 0.82423 0.83445 0.47071 0.43507 0.42580 0.01174 0.00630 0.01155 0.00886 0.00900 1.99625 0.58110 0.64928 0.61245 0.13718 0.44303 0.12105 0.24258 0.08546 0.00378 0.00568 0.00259 0.01113 0.01240 1.99642 0.65985 0.75051 0.74312 0.59605 0.60872 0.35837 0.34713 0.16232 0.01070 0.00490 0.01067 0.00452 0.00809 0.52238 0.26631 0.00650 0.00316 0.00144 0.52242 0.26304 0.00420 0.00464 0.00218 0.52152 0.25765 0.00213 0.00485 0.00403 1.99644 0.66065 0.76499 0.65610 0.66703 0.60855 0.37819 0.23869 0.24932 0.00710 0.00412 0.01349 0.00627 0.00797 0.52254 0.26397 0.00404 0.00498 0.00201 0.52180 0.26511 0.00652 0.00257 0.00196 0.52162 0.25968 0.00273 0.00221 0.00607 0.49059 0.12469 0.01386 0.00591 0.00382 0.52115 0.48093 0.00166 0.00426 0.00050 0.52638 0.51524 0.00318 0.00255 0.00059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.095146 -0.153741 0.030937 0.126516 -0.102739 -0.126957 0.178734 0.174798 0.170263 0.183979 -0.492819 0.096035 -0.261362 0.200205 0.203517 0.209813 -0.258893 0.202466 0.202032 0.207692 0.361126 -0.008507 -0.047949 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C 0.083587 0.021057 0.030937 0.126516 0.067524 0.057022 -0.131693 0.039579 0.352174 0.353297 1.00000 138.132 1.020 124.462 -9.035 -20.931 66.788 134.676 -2.503 119.456 -7.509 -17.900 69.356 -37.0414 -0.0007 -0.0007 0.0002 25.1630 42.8724 108.5561 137.8023 181.5516 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.9966 137.0847 181.0033 204.9203 260.7195 299.6566 313.8283 342.2396 368.4695 396.2120 450.5686 508.4907 527.2999 569.7947 614.2114 749.5370 754.9879 805.0551 827.6654 869.3462 920.6625 942.1207 995.0689 1019.3030 1031.5508 1056.2659 1082.3541 1084.8803 1117.2087 1172.4961 1197.5937 1209.3197 1211.1280 1239.4451 1286.8539 1313.2187 1323.3301 1361.0671 1435.6332 1453.8386 1467.8577 1497.9049 1503.6733 1507.9583 1513.8639 1535.3594 1536.7351 1549.5849 1653.6936 1698.0043 2575.7833 2705.6018 3116.2770 3120.4076 3224.9811 3227.1008 3233.4307 3236.0225 3238.4945 3243.5049 3248.4532 3258.2540 3438.2746 2.8021 3.0752 2.8526 1.3902 1.7680 2.2486 1.6175 1.0780 1.9680 2.4600 3.2984 3.4380 4.1919 3.0763 4.2633 3.7339 3.5148 1.3014 4.2526 1.4907 1.3091 3.0716 1.4196 1.4430 2.1147 1.3462 1.1557 2.3414 2.8503 1.5635 1.8782 1.2759 1.3118 1.5580 1.7360 1.6045 1.6614 4.0438 1.4166 1.1966 1.1395 1.2271 1.3739 1.1381 1.2469 1.1893 1.1510 1.6673 5.3038 5.8926 1.0692 1.1126 1.0317 1.0322 1.1084 1.1080 1.0895 1.1080 1.0952 1.1025 1.0951 1.0992 1.0776 0.0165 0.0340 0.0551 0.0344 0.0708 0.1190 0.0939 0.0744 0.1574 0.2275 0.3945 0.5238 0.6867 0.5885 0.9476 1.2359 1.1804 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GINC-IRENE3554 ZOUBRITL Me_H-H+ ES64L-G16RevC.01 23-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7273,1.1412,.9297;.6532,1.0381,.8008;1.4411,2.118,.3609;.751,3.3069,.0624;-.6202,3.439,.1815;-1.3603,2.3395,.6182;-1.308,.2924,1.2721;1.147,.1032,1.0446;-1.1289,4.3685,-.053;-2.4365,2.4301,.7151;1.5396,4.48,-.3793;2.9707,1.9291,.2402;1.1362,4.9941,-1.7266;.153,5.4559,-1.6538;1.8708,5.7322,-2.0474;1.1077,4.1563,-2.4211;1.5711,5.5609,.658;2.2316,6.3554,.3124;.5613,5.9425,.7972;1.9403,5.132,1.5884;2.5009,4.1345,-.4717;3.4606,.8842,.53;3.7028,2.8048,-.1389; NProcShared=64 Mem=60GB OldChk=Me_H-H+_DZ.chk Chk=Me_H-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_H-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_H-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00531 0.00643 0.00866 0.01400 0.01798 0.01818 0.02034 0.02460 0.02612 0.02875 0.02894 0.03079 0.04406 0.04732 0.04842 0.04912 0.04929 0.05039 0.05152 0.05611 0.08784 0.11169 0.11434 0.11986 0.12596 0.12841 0.13301 0.14055 0.15565 0.17026 0.17500 0.17930 0.18693 0.19399 0.19545 0.19713 0.20353 0.21117 0.23669 0.25451 0.25839 0.27604 0.31717 0.32179 0.33811 0.35762 0.35869 0.36038 0.36138 0.36327 0.36457 0.36689 0.36973 0.37151 0.37266 0.37882 0.42261 0.43563 0.46990 0.48097 0.52428 0.53109 -1.25290957e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62208 2.62359 2.04632 2.65645 2.04822 2.65339 2.91946 2.60820 2.79620 2.63196 2.04837 2.04710 2.82684 2.82883 1.93529 2.24519 2.26926 2.05513 2.05736 2.05547 2.05708 2.05493 2.05612 2.08924 2.09800 2.09594 2.12582 2.08943 2.06793 2.02807 2.07801 2.17710 2.15024 2.06214 2.07067 2.07009 2.12609 2.08701 2.10289 2.09865 2.08164 1.97854 1.95753 1.83107 1.96101 1.86298 1.86103 2.08873 2.13574 2.05872 1.90523 1.89119 1.89342 1.91977 1.92395 1.92962 1.89442 1.89819 1.89141 1.92577 1.93161 1.92158 0.00078 3.14141 -3.14009 0.00054 -0.00362 3.14065 3.13725 -0.00167 0.00215 -3.13908 -3.13849 0.00347 -0.00242 3.12173 3.13879 -0.02025 -0.01127 3.13125 3.13072 -0.00995 -0.00027 3.14038 -3.12434 0.01631 2.12219 -1.91724 0.09608 -1.03603 1.20772 -3.06214 0.00336 -3.14089 -3.13731 0.00163 1.22215 -2.97045 -0.87483 -1.01982 1.07077 -3.11679 -3.05386 -0.96327 1.13235 3.06213 -1.12542 0.96341 -0.96812 1.12752 -3.06684 1.06709 -3.12046 -1.03163 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00007 0.00007 2.62208 2.62359 2.04632 2.65645 2.04823 2.65339 2.91946 2.60820 2.79620 2.63196 2.04837 2.04710 2.82684 2.82883 1.93529 2.24519 2.26926 2.05513 2.05736 2.05547 2.05708 2.05493 2.05612 2.08924 2.09800 2.09594 2.12582 2.08943 2.06793 2.02807 2.07802 2.17710 2.15025 2.06214 2.07067 2.07009 2.12609 2.08701 2.10289 2.09865 2.08164 1.97853 1.95754 1.83107 1.96101 1.86299 1.86103 2.08873 2.13574 2.05872 1.90523 1.89118 1.89342 1.91977 1.92395 1.92962 1.89441 1.89820 1.89141 1.92577 1.93161 1.92158 0.00078 3.14141 -3.14009 0.00054 -0.00363 3.14064 3.13724 -0.00167 0.00216 -3.13905 -3.13848 0.00349 -0.00243 3.12173 3.13875 -0.02027 -0.01130 3.13122 3.13072 -0.00995 -0.00026 3.14039 -3.12435 0.01630 2.12213 -1.91730 0.09602 -1.03608 1.20768 -3.06218 0.00336 -3.14089 -3.13731 0.00163 1.22217 -2.97042 -0.87480 -1.01980 1.07079 -3.11677 -3.05384 -0.96325 1.13237 3.06220 -1.12536 0.96348 -0.96805 1.12758 -3.06677 1.06716 -3.12039 -1.03156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000154 0.000044 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.864217e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3875 1.3883 1.0829 1.4057 1.0839 1.4041 1.5449 1.3802 1.4797 1.3928 1.084 1.0833 1.4959 1.497 1.0241 1.1881 1.2008 1.0875 1.0887 1.0877 1.0886 1.0874 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7048 120.2065 120.0887 121.8008 119.7155 118.4837 116.1999 119.0613 124.7388 123.1999 118.1521 118.6406 118.6073 121.8158 119.5768 120.4868 120.2441 119.269 113.3617 112.158 104.9128 112.3577 106.741 106.6292 119.6753 122.3687 117.956 109.1617 108.357 108.4851 109.9948 110.2343 110.559 108.5422 108.7585 108.3697 110.3385 110.6732 110.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0447 179.9893 -179.9136 0.031 -0.2074 179.946 179.7509 -0.0956 0.1231 -179.8561 -179.8222 0.1987 -0.1386 178.862 179.8392 -1.1603 -0.6459 179.4073 179.3769 -0.5699 -0.0154 179.9303 -179.0114 0.9343 121.5925 -109.8497 5.5051 -59.3604 69.1974 -175.4477 0.1923 -179.9596 -179.7546 0.0934 70.0238 -170.1941 -50.124 -58.4313 61.3508 -178.5791 -174.9732 -55.1911 64.879 175.447 -64.4818 55.1991 -55.4691 64.602 -175.717 61.1398 -178.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0.000000 1.390277 0.000000 2.445266 1.407321 0.000000 2.761797 2.387947 1.406674 0.000000 2.418816 2.787341 2.454818 1.382743 0.000000 1.390537 2.404386 2.821861 2.387945 1.395384 0.000000 1.083947 2.150392 3.423490 3.845741 3.400429 2.149625 0.000000 2.145666 1.085068 2.147865 3.374192 3.872406 3.386700 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244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88467 0.23798 0.23020 0.17085 0.75859 0.53349 0.52325 0.43589 0.45975 0.17593 0.22036 0.33577 0.11944 -0.01784 0.04402 0.00854 0.00416 0.00866 0.00668 0.01712 0.02057 1.10452 0.88462 0.24034 0.22796 0.16147 0.76735 0.53770 0.52255 0.41303 0.46076 0.17071 0.25903 0.31425 -0.13893 0.16090 -0.01040 0.01069 0.00478 0.01084 0.00549 0.01834 0.02046 1.10439 0.88482 0.24381 0.21990 0.17354 0.74967 0.56273 0.50796 0.44764 0.43992 0.20390 0.17749 0.36872 0.05346 -0.07022 -0.30197 -0.04888 0.00521 0.00425 0.00995 0.01590 0.01939 1.10453 0.88461 0.23412 0.20334 0.18648 0.75957 0.52660 0.48459 0.46938 0.42460 0.16858 0.12705 0.34221 0.26483 0.01735 -0.19747 0.00695 0.00624 0.01443 0.01181 0.02413 0.03099 1.10435 0.88468 0.23432 0.23091 0.17904 0.75362 0.52353 0.52260 0.45182 0.44110 0.13514 0.26186 0.34875 -0.04313 -0.06347 0.14394 -0.00947 0.00493 0.01034 0.00570 0.01882 0.01595 1.10448 0.88465 0.23713 0.23192 0.16425 0.76460 0.53573 0.52535 0.42047 0.45626 0.27515 0.16712 0.31021 0.16984 0.17012 -0.06879 0.00205 0.00562 0.00548 0.01034 0.02117 0.01640 0.27052 0.48645 0.00013 -0.03815 0.00730 0.01103 0.00624 0.27130 0.48070 0.00227 -0.07379 0.00654 0.01247 0.00546 0.27039 0.48367 0.02542 -0.02623 0.00690 0.01250 0.00615 0.27059 0.48491 -0.00714 -0.05096 0.01522 0.00424 0.00501 1.09542 0.89601 0.27068 0.25828 0.25515 0.86037 0.62216 0.60775 0.60437 0.66720 0.41713 0.38575 0.38327 -0.38173 0.06275 -0.06900 -0.03515 0.00931 0.00502 0.00921 0.00709 0.00729 1.13287 0.85389 0.21167 0.19906 0.04178 0.67571 0.42264 0.39137 0.10085 0.50941 0.09299 0.30062 0.07046 0.16341 0.02253 0.00934 0.00471 0.00502 0.01141 0.00326 0.01553 0.02052 1.10439 0.88482 0.23097 0.22824 0.17678 0.74160 0.54468 0.54023 0.44410 0.53748 0.33299 0.31872 0.15321 0.10873 -0.00030 0.01199 -0.03129 0.01537 0.00718 0.01505 0.00629 0.01093 0.27065 0.46634 0.01022 0.00953 0.01250 0.00653 0.00309 0.26972 0.46784 0.00789 0.00050 0.00838 0.00921 0.00433 0.26935 0.47034 -0.00270 -0.00015 0.00474 0.00957 0.00763 1.10440 0.88481 0.23597 0.19769 0.20181 0.74331 0.55397 0.48368 0.49105 0.52827 0.34707 0.21137 0.24108 0.11086 -0.00220 0.00249 -0.01292 0.01006 0.00592 0.01910 0.00890 0.01094 0.26981 0.46811 0.01404 0.00246 0.00812 0.00958 0.00428 0.27056 0.46472 0.00522 0.00315 0.01261 0.00522 0.00422 0.26932 0.47114 0.00410 0.00791 0.00578 0.00455 0.01163 0.26313 0.38096 0.02071 -0.04413 0.02325 0.01073 0.00683 0.26253 0.55340 0.13809 0.00974 0.00414 0.00922 0.00120 0.26228 0.57990 0.15113 -0.03649 0.00734 0.00588 0.00141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.282486 -0.146479 0.228437 -0.094938 -0.155349 -0.409572 0.256482 0.295055 0.221198 0.278136 0.061684 -0.259054 -0.382180 0.221130 0.232122 0.241230 -0.377630 0.223595 0.234303 0.225573 0.338526 0.021670 0.028545 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.518407 -0.493487 -0.485295 -0.423111 -0.417507 -0.086047 -0.029870 -0.009164 0.005874 0.006911 1.357986 1.145703 1.206365 1.086440 1.179909 0.951387 1.283243 0.232236 0.458397 0.252273 3.902294953156D+02 4.6586 19.9052 -0.8828 20.4621 -42.5272 40.8497 -54.0161 24.8978 -3.4248 -8.9861 -23.9627 59.4143 -35.4516 24.8978 -3.4248 -8.9861 -130.2591 -29.4230 -39.1738 84.1000 -114.4782 -8.4312 -37.9209 -156.9171 -51.2057 -11.6260 -901.3658 -1612.9741 -291.3230 -426.5039 13.1912 187.5980 -155.2943 18.7272 -4.9859 -561.8777 -190.8559 -636.8267 3.5869 -40.9644 -125.5592 0 -392.0389856 6.083E-9 2.353E-5 -17.8156596,44.1730421,-26.3573825,18.5108907,-2.5462213,-6.6809372 C01 [X(C8H13B1N1)] 0.3699529 1.8144868 -0.589332 -0.000022212 0.000002293 -0.000033878 -0.000022956 -0.000009685 -0.000036950 -0.000011825 -0.000010426 -0.000020817 -0.000000989 0.000002117 -0.000001312 0.000000128 0.000014168 0.000002213 -0.000010479 0.000014152 -0.000014552 -0.000030286 0.000003013 -0.000046793 -0.000032101 -0.000018095 -0.000052344 0.000009720 0.000022396 0.000017435 -0.000009386 0.000023441 -0.000011930 0.000010885 0.000000536 0.000016493 -0.000014810 -0.000022971 -0.000025798 0.000014554 0.000026237 0.000024528 0.000018863 0.000034909 0.000033385 0.000021959 0.000023769 0.000036636 0.000005014 0.000036907 0.000011741 0.000021736 -0.000016051 0.000033470 0.000030387 -0.000017297 0.000044822 0.000026165 -0.000008033 0.000040637 0.000019567 -0.000034777 0.000026812 0.000007056 -0.000008440 0.000011015 -0.000024867 -0.000033249 -0.000042289 -0.000006121 -0.000024915 -0.000012525 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7256,1.1436,.9287;.652,1.0397,.7997;1.4385,2.1191,.361;.7509,3.3068,.0641;-.6179,3.4376,.1832;-1.3573,2.3404,.6184;-1.3063,.2959,1.2703;1.1454,.1055,1.042;-1.1258,4.366,-.0512;-2.4324,2.4309,.7151;1.5396,4.4785,-.3769;2.9671,1.9324,.2372;1.1386,4.9904,-1.7241;.1558,5.4506,-1.6531;1.873,5.7282,-2.043;1.1127,4.1528,-2.4176;1.5701,5.5603,.6573;2.2281,6.3542,.3086;.5605,5.9399,.7962;1.9408,5.1349,1.5876;2.499,4.1318,-.4667;3.4573,.8887,.5237;3.6935,2.8105,-.1411; Gaussian 16 GINC-IRENE3554 ZOUBRITL Me_H-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:13,17,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BCHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s11;s12;s12;/rC:-.7256,1.1436,.9287;.652,1.0397,.7997;1.4385,2.1191,.361;.7509,3.3068,.0641;-.6179,3.4376,.1832;-1.3573,2.3404,.6184;-1.3063,.2959,1.2703;1.1454,.1055,1.042;-1.1258,4.366,-.0512;-2.4324,2.4309,.7151;1.5396,4.4785,-.3769;2.9671,1.9324,.2372;1.1386,4.9904,-1.7241;.1558,5.4506,-1.6531;1.873,5.7282,-2.0431;1.1127,4.1528,-2.4176;1.5701,5.5603,.6573;2.2281,6.3542,.3086;.5605,5.9399,.7962;1.9408,5.1349,1.5876;2.499,4.1318,-.4667;3.4573,.8887,.5237;3.6935,2.8105,-.1411; Me_H-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3875 1.3883 1.0829 1.4057 1.0839 1.4041 1.5449 1.3802 1.4797 1.3928 1.084 1.0833 1.4959 1.497 1.0241 1.1881 1.2008 1.0875 1.0887 1.0877 1.0886 1.0874 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7048 120.2065 120.0887 121.8008 119.7155 118.4837 116.1999 119.0613 124.7388 123.1999 118.1521 118.6406 118.6073 121.8158 119.5768 120.4868 120.2441 119.269 113.3617 112.158 104.9128 112.3577 106.741 106.6292 119.6753 122.3687 117.956 109.1617 108.357 108.4851 109.9948 110.2343 110.559 108.5422 108.7585 108.3697 110.3385 110.6732 110.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 20 0.0447 179.9893 -179.9136 0.031 -0.2074 179.946 179.7509 -0.0956 0.1231 -179.8561 -179.8222 0.1987 -0.1386 178.862 179.8392 -1.1603 -0.6459 179.4073 179.3769 -0.5699 -0.0154 179.9303 -179.0114 0.9343 121.5925 -109.8497 5.5051 -59.3604 69.1974 -175.4477 0.1923 -179.9596 -179.7546 0.0934 70.0238 -170.1941 -50.124 -58.4313 61.3508 -178.5791 -174.9732 -55.1911 64.879 175.447 -64.4818 55.1991 -55.4691 64.602 -175.717 61.1398 -178.789 -59.1081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00188 0.00525 0.00640 0.00840 0.01284 0.01779 0.01786 0.02035 0.02429 0.02584 0.02848 0.02870 0.03013 0.04381 0.04663 0.04793 0.04852 0.04909 0.04965 0.05088 0.05556 0.08564 0.11081 0.11293 0.11837 0.12478 0.12665 0.13152 0.13906 0.15518 0.16819 0.17442 0.17877 0.18540 0.19319 0.19452 0.19610 0.20234 0.21059 0.23165 0.24967 0.25236 0.27113 0.31250 0.31802 0.33449 0.35165 0.35324 0.35491 0.35528 0.35770 0.35934 0.36133 0.36428 0.36575 0.36677 0.37494 0.42035 0.42855 0.46175 0.47383 0.51631 0.52606 Angle between quadratic step and forces= 74.32 degrees. 1 2 0.00005020 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.62208 2.62359 2.04632 2.65645 2.04822 2.65339 2.91946 2.60820 2.79620 2.63196 2.04837 2.04710 2.82684 2.82883 1.93529 2.24519 2.26926 2.05513 2.05736 2.05547 2.05708 2.05493 2.05612 2.08924 2.09800 2.09594 2.12582 2.08943 2.06793 2.02807 2.07801 2.17710 2.15024 2.06214 2.07067 2.07009 2.12609 2.08701 2.10289 2.09865 2.08164 1.97854 1.95753 1.83107 1.96101 1.86298 1.86103 2.08873 2.13574 2.05872 1.90523 1.89119 1.89342 1.91977 1.92395 1.92962 1.89442 1.89819 1.89141 1.92577 1.93161 1.92158 0.00078 3.14141 -3.14009 0.00054 -0.00362 3.14065 3.13725 -0.00167 0.00215 -3.13908 -3.13849 0.00347 -0.00242 3.12173 3.13879 -0.02025 -0.01127 3.13125 3.13072 -0.00995 -0.00027 3.14038 -3.12434 0.01631 2.12219 -1.91724 0.09608 -1.03603 1.20772 -3.06214 0.00336 -3.14089 -3.13731 0.00163 1.22215 -2.97045 -0.87483 -1.01982 1.07077 -3.11679 -3.05386 -0.96327 1.13235 3.06213 -1.12542 0.96341 -0.96812 1.12752 -3.06684 1.06709 -3.12046 -1.03163 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00008 0.00007 0.00008 2.62208 2.62359 2.04632 2.65645 2.04823 2.65339 2.91946 2.60820 2.79620 2.63196 2.04837 2.04710 2.82684 2.82883 1.93529 2.24519 2.26926 2.05513 2.05736 2.05547 2.05708 2.05493 2.05612 2.08924 2.09800 2.09594 2.12582 2.08943 2.06793 2.02807 2.07802 2.17710 2.15025 2.06214 2.07067 2.07009 2.12609 2.08701 2.10289 2.09865 2.08164 1.97853 1.95754 1.83107 1.96101 1.86299 1.86103 2.08873 2.13574 2.05872 1.90523 1.89118 1.89342 1.91977 1.92395 1.92962 1.89441 1.89820 1.89141 1.92577 1.93161 1.92158 0.00078 3.14141 -3.14009 0.00054 -0.00363 3.14064 3.13724 -0.00167 0.00216 -3.13905 -3.13848 0.00350 -0.00244 3.12173 3.13874 -0.02027 -0.01130 3.13122 3.13072 -0.00995 -0.00026 3.14039 -3.12435 0.01630 2.12212 -1.91731 0.09601 -1.03608 1.20767 -3.06219 0.00336 -3.14089 -3.13731 0.00163 1.22217 -2.97042 -0.87480 -1.01980 1.07079 -3.11677 -3.05384 -0.96325 1.13237 3.06220 -1.12535 0.96348 -0.96805 1.12759 -3.06677 1.06717 -3.12039 -1.03155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000173 0.000050 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.126717e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 13 13 13 17 17 17 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 23 14 15 16 18 19 20 1.3875 1.3883 1.0829 1.4057 1.0839 1.4041 1.5449 1.3802 1.4797 1.3928 1.084 1.0833 1.4959 1.497 1.0241 1.1881 1.2008 1.0875 1.0887 1.0877 1.0886 1.0874 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 17 3 3 22 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 21 17 21 21 22 23 23 14 15 16 15 16 16 18 19 20 19 20 20 119.7048 120.2065 120.0887 121.8008 119.7155 118.4837 116.1999 119.0613 124.7388 123.1999 118.1521 118.6406 118.6073 121.8158 119.5768 120.4868 120.2441 119.269 113.3617 112.158 104.9128 112.3577 106.741 106.6292 119.6753 122.3687 117.956 109.1617 108.357 108.4851 109.9948 110.2343 110.559 108.5422 108.7585 108.3697 110.3385 110.6732 110.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 4 4 4 17 17 17 21 21 21 4 4 4 13 13 13 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 22 23 22 23 6 9 6 9 13 17 21 13 17 21 1 10 1 10 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 18 19 0.0447 179.9893 -179.9136 0.031 -0.2074 179.946 179.7509 -0.0956 0.1231 -179.8561 -179.8222 0.1987 -0.1386 178.862 179.8392 -1.1603 -0.6459 179.4073 179.3769 -0.5699 -0.0154 179.9303 -179.0114 0.9343 121.5925 -109.8497 5.5051 -59.3604 69.1974 -175.4477 0.1923 -179.9596 -179.7546 0.0934 70.0238 -170.1941 -50.124 -58.4313 61.3508 -178.5791 -174.9732 -55.1911 64.879 175.447 -64.4818 55.1991 -55.4691 64.602 -175.717 61.1398 -178.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.387544 0.000000 2.440713 1.405733 0.000000 2.758026 2.385480 1.404113 0.000000 2.414405 2.782533 2.449241 1.380198 0.000000 1.388344 2.400406 2.816310 2.384446 1.392775 0.000000 1.082864 2.147035 3.418306 3.840887 3.394943 2.146510 0.000000 2.142669 1.083874 2.145726 3.370445 3.866404 3.381905 2.469628 0.000000 3.391762 3.866406 3.434276 2.158083 1.083952 2.145955 4.283085 4.950264 0.000000 2.148495 3.384750 3.899575 3.365181 2.142104 1.083277 2.476857 4.279607 2.457431 0.000000 4.237569 3.741329 2.474174 1.479687 2.460120 3.735518 5.320400 4.614286 2.687593 4.600214 0.000000 3.838752 2.544143 1.544913 2.613524 3.888544 4.360261 4.691162 2.702506 4.770506 5.443493 2.982919 0.000000 5.030912 4.713200 3.561167 2.486488 3.022357 4.328920 6.081325 5.613665 2.883794 5.025242 1.495900 4.067139 0.000000 5.098238 5.071299 4.098846 2.810475 2.832479 4.137932 6.103663 6.067300 2.320563 4.628778 2.118586 4.884089 1.087529 0.000000 6.049924 5.617259 4.358170 3.400340 4.050637 5.384698 7.113065 6.454535 3.849114 6.084042 2.109220 4.561250 1.088707 1.782611 0.000000 4.861225 4.500475 3.458693 2.646769 3.204761 4.313083 5.858972 5.324477 3.264357 5.034494 2.110116 3.926466 1.087705 1.784395 1.788882 0.000000 4.985029 4.615062 3.456433 2.470060 3.085136 4.351842 6.030170 5.484775 3.032485 5.080942 1.496954 3.910269 2.486401 2.711148 2.722506 3.412512 0.000000 6.021541 5.564997 4.308405 3.395390 4.077070 5.390891 7.079550 6.384055 3.915497 6.105558 2.112398 4.483752 2.679329 2.993209 2.459322 3.677268 1.088561 0.000000 4.967429 4.901004 3.944409 2.739561 2.833022 4.082360 5.963553 5.868708 2.457383 4.612671 2.114312 4.707873 2.754572 2.530298 3.135073 3.718426 1.087423 1.786141 0.000000 4.845056 4.364952 3.294266 2.660661 3.376497 4.430161 5.836160 5.121070 3.561071 5.215189 2.109816 3.623999 3.410573 3.713268 3.679453 4.206185 1.088050 1.790279 1.783112 0.000000 4.612368 3.817827 2.420847 2.004552 3.258769 4.388329 5.675500 4.507645 3.656085 5.348692 1.024110 2.356247 2.041830 2.938966 2.329272 2.393413 2.041352 2.369333 2.936299 2.353314 0.000000 4.210147 2.822827 2.369773 3.658262 4.818695 5.029540 4.858020 2.495356 5.781611 6.091278 4.168385 1.188105 5.220400 6.037273 5.702525 4.980207 5.040195 5.606178 5.829224 4.632756 3.523712 0.000000 4.842653 3.643000 2.411469 2.991194 4.368821 5.129151 5.771774 3.899958 5.064913 6.197100 2.734415 1.200839 3.712795 4.665932 3.929916 3.693836 3.564804 3.861001 4.526235 3.385762 1.810623 2.047263 0.000000 2.0912965 1.1118002 0.8530683 1 -392.038985617 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2442761521. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.36D-14 1.39D-09 XBig12= 6.74D+01 5.06D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.36D-14 1.39D-09 XBig12= 6.46D+00 4.78D-01. 69 vectors produced by pass 2 Test12= 1.36D-14 1.39D-09 XBig12= 1.41D-01 9.54D-02. 69 vectors produced by pass 3 Test12= 1.36D-14 1.39D-09 XBig12= 1.08D-03 4.08D-03. 69 vectors produced by pass 4 Test12= 1.36D-14 1.39D-09 XBig12= 7.23D-06 3.66D-04. 69 vectors produced by pass 5 Test12= 1.36D-14 1.39D-09 XBig12= 4.49D-08 3.05D-05. 60 vectors produced by pass 6 Test12= 1.36D-14 1.39D-09 XBig12= 2.71D-10 2.82D-06. 18 vectors produced by pass 7 Test12= 1.36D-14 1.39D-09 XBig12= 1.26D-12 1.31D-07. 3 vectors produced by pass 8 Test12= 1.36D-14 1.39D-09 XBig12= 5.61D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 495 with 72 vectors. Isotropic polarizability for W= 0.000000 122.65 Bohr**3. 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0.01191 -0.00507 -0.01225 -0.04194 0.06346 0.22314 -0.00139 0.00116 0.00232 -0.00298 0.01817 -0.00446 -0.00895 -0.01801 0.01407 0.09324 0.00139 -0.00190 -0.00167 0.00684 0.05057 0.00814 0.01047 0.00366 0.01614 -0.02422 -0.00297 -0.00348 0.02794 -0.05306 0.59939 -1.25275 -1.97171 0.00512 -0.00996 -0.01110 -0.00034 0.00005 0.00188 0.00015 -0.00225 0.00001 0.00366 0.00102 0.00371 -0.00840 -0.00124 0.00011 0.00517 -0.00012 -0.00507 -0.00036 0.00751 -0.00098 -0.00006 0.00405 -0.00362 0.00069 0.01617 -0.00086 0.00179 -0.01059 0.00132 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10441 0.88467 0.23798 0.23020 0.17085 0.75859 0.53349 0.52325 0.43589 0.45975 0.17593 0.22036 0.33577 0.11944 -0.01784 0.04402 0.00854 0.00416 0.00866 0.00668 0.01712 0.02057 1.10452 0.88462 0.24034 0.22796 0.16147 0.76735 0.53770 0.52255 0.41303 0.46076 0.17071 0.25903 0.31425 -0.13893 0.16090 -0.01040 0.01069 0.00478 0.01084 0.00549 0.01834 0.02046 1.10439 0.88482 0.24381 0.21990 0.17354 0.74967 0.56273 0.50796 0.44764 0.43992 0.20390 0.17749 0.36872 0.05346 -0.07022 -0.30197 -0.04888 0.00521 0.00425 0.00995 0.01590 0.01939 1.10453 0.88461 0.23412 0.20334 0.18648 0.75957 0.52660 0.48459 0.46938 0.42460 0.16858 0.12705 0.34221 0.26483 0.01735 -0.19747 0.00695 0.00624 0.01443 0.01181 0.02413 0.03099 1.10435 0.88468 0.23432 0.23091 0.17904 0.75362 0.52353 0.52260 0.45182 0.44110 0.13514 0.26186 0.34875 -0.04313 -0.06347 0.14394 -0.00947 0.00493 0.01034 0.00570 0.01882 0.01595 1.10448 0.88465 0.23713 0.23192 0.16425 0.76460 0.53573 0.52535 0.42047 0.45626 0.27515 0.16712 0.31021 0.16984 0.17012 -0.06879 0.00205 0.00562 0.00548 0.01034 0.02117 0.01640 0.27052 0.48645 0.00013 -0.03815 0.00730 0.01103 0.00624 0.27130 0.48070 0.00227 -0.07379 0.00654 0.01247 0.00546 0.27039 0.48367 0.02542 -0.02623 0.00690 0.01250 0.00615 0.27059 0.48491 -0.00714 -0.05096 0.01522 0.00424 0.00501 1.09542 0.89601 0.27068 0.25828 0.25515 0.86037 0.62216 0.60775 0.60437 0.66720 0.41713 0.38575 0.38327 -0.38173 0.06275 -0.06900 -0.03515 0.00931 0.00502 0.00921 0.00709 0.00729 1.13287 0.85389 0.21167 0.19906 0.04178 0.67571 0.42264 0.39137 0.10085 0.50941 0.09299 0.30062 0.07046 0.16341 0.02253 0.00934 0.00471 0.00502 0.01141 0.00326 0.01553 0.02052 1.10439 0.88482 0.23097 0.22824 0.17678 0.74160 0.54468 0.54023 0.44410 0.53748 0.33299 0.31872 0.15321 0.10873 -0.00030 0.01199 -0.03129 0.01537 0.00718 0.01505 0.00629 0.01093 0.27065 0.46634 0.01022 0.00953 0.01250 0.00653 0.00309 0.26972 0.46784 0.00789 0.00050 0.00838 0.00921 0.00433 0.26935 0.47034 -0.00270 -0.00015 0.00474 0.00957 0.00763 1.10440 0.88481 0.23597 0.19769 0.20181 0.74331 0.55397 0.48368 0.49105 0.52827 0.34707 0.21137 0.24108 0.11086 -0.00220 0.00249 -0.01292 0.01006 0.00592 0.01910 0.00890 0.01094 0.26981 0.46811 0.01404 0.00246 0.00812 0.00958 0.00428 0.27056 0.46472 0.00522 0.00315 0.01261 0.00522 0.00422 0.26932 0.47114 0.00410 0.00791 0.00578 0.00455 0.01163 0.26313 0.38096 0.02071 -0.04413 0.02325 0.01073 0.00683 0.26253 0.55340 0.13809 0.00974 0.00414 0.00922 0.00120 0.26228 0.57990 0.15113 -0.03649 0.00734 0.00588 0.00141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B C H H H C H H H H H H -0.282485 -0.146479 0.228437 -0.094939 -0.155350 -0.409572 0.256482 0.295055 0.221198 0.278136 0.061684 -0.259054 -0.382180 0.221130 0.232122 0.241230 -0.377630 0.223595 0.234303 0.225573 0.338526 0.021670 0.028545 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 C C C C C C N B C C -0.026003 0.148576 0.228437 -0.094939 0.065849 -0.131436 0.400210 -0.208839 0.312303 0.305841 1.00000 146.963 1.547 135.025 -7.861 -17.738 85.966 140.892 -2.148 127.530 -6.060 -14.069 87.809 -42.7453 -0.0007 -0.0004 0.0002 26.5956 42.2010 105.0687 132.5282 178.5005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.7797 131.8620 178.0498 205.7826 259.6933 299.0308 312.2651 340.8554 367.7795 395.6792 449.4896 506.0141 527.0712 568.2044 613.3767 746.8095 755.0108 803.3790 826.3772 864.4590 917.2836 939.0765 995.0759 1019.0499 1028.1462 1052.3924 1076.7511 1078.5130 1114.7717 1165.6533 1193.9665 1202.8260 1204.0366 1233.6029 1282.7639 1304.5637 1315.2396 1345.0056 1433.8591 1448.8757 1460.3605 1489.2999 1494.5523 1498.3093 1503.5329 1524.9522 1527.3300 1539.0217 1639.9898 1684.7731 2546.6698 2679.0783 3094.5217 3099.1031 3196.5547 3200.2183 3207.8981 3208.4126 3212.2556 3216.3884 3223.5028 3233.1531 3428.3197 2.7953 3.0802 2.8552 1.3482 1.8314 2.3314 1.5927 1.0819 1.9318 2.4228 3.2697 3.4311 4.2231 3.0488 4.2390 3.7334 3.4110 1.3200 4.2287 1.4902 1.3147 3.0810 1.4271 1.4891 2.0712 1.3403 2.3509 1.1558 2.8122 1.5826 1.8538 1.3824 1.2461 1.5511 1.7532 1.6400 1.7635 3.6938 1.3668 1.1850 1.1507 1.3462 1.1672 1.1972 1.2666 1.3083 1.0581 1.6282 5.2708 5.7454 1.0693 1.1129 1.0315 1.0320 1.1079 1.1079 1.1071 1.0904 1.1023 1.0949 1.0947 1.0992 1.0771 0.0151 0.0316 0.0533 0.0336 0.0728 0.1228 0.0915 0.0741 0.1540 0.2235 0.3892 0.5176 0.6912 0.5799 0.9397 1.2268 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