Gaussian 16 GINC-IRENE4675 PENASFRA no2_metriazole_prot AS64L-G16RevC.02 7-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 180.8742 1 1 AuxInfo=1/0/N:8,1,3,7,6,5,4,12,15,13,14,16,17/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2NBCHHHNO1O1NO1O1H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s7;s15;s15;s6;/rC:2.5765,1.6265,1.1846;2.5314,2.1087,2.1475;3.1941,.4577,.7558;1.9753,2.1098,.1034;2.1904,1.3002,-.9679;2.9118,.3202,-.586;4.003,-.5316,1.5215;1.176,3.3144,-.0507;1.6723,3.9896,-.7462;.1934,3.0436,-.4333;1.0775,3.79,.9228;4.3452,-.3342,2.995;3.4644,-.5301,3.8111;5.4781,.0334,3.2451;4.5489,-1.8158,.9179;5.6074,-1.7676,.3265;3.865,-2.8093,1.0867;3.2237,-.4302,-1.1688; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_metriazole_prot.log nprocshared=128 mem=30GB chk=no2_metriazole_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 no2_metriazole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 7 7 8 8 8 12 12 15 15 2 3 4 6 7 5 8 6 18 12 15 9 10 11 13 14 16 17 1.0779 1.3897 1.3281 1.378 1.4898 1.3599 1.4539 1.2755 1.0 1.5255 1.5204 1.0889 1.0887 1.0879 1.2166 1.217 1.2134 1.2179 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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 12 4 4 4 9 9 10 7 7 13 7 7 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 15 15 15 3 4 4 6 7 7 5 8 8 6 5 18 18 12 15 15 9 10 11 10 11 11 13 14 14 16 17 17 132.1021 123.0587 104.8381 107.0553 129.8849 123.0522 110.6735 129.5431 119.7834 108.1207 109.3124 125.3438 125.3438 122.161 123.492 114.3462 109.3224 109.1069 108.4921 109.9438 109.9837 109.9636 117.6879 116.5122 125.7833 118.238 115.6118 126.1495 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 15 15 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 15 15 15 15 6 7 6 7 5 8 5 8 5 18 5 18 12 15 12 15 6 6 9 10 11 9 10 11 3 18 13 14 13 14 16 17 16 17 179.6267 0.629 -0.007 -179.0047 -179.6723 0.3699 0.0034 -179.9544 0.0084 -179.9916 179.0909 -0.9091 -3.3747 176.2789 177.7685 -2.5778 0.0018 179.9643 116.8443 -122.8908 -3.0986 -63.1102 57.1547 176.9469 -0.0063 179.9937 75.4203 -103.1854 -104.2627 77.1316 84.972 -95.3019 -95.3498 84.3763 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 74 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00307 0.00778 0.01378 0.01623 0.01905 0.02287 0.02846 0.02972 0.05441 0.05982 0.07527 0.07913 0.08992 0.09980 0.12120 0.13710 0.15799 0.16037 0.16401 0.17066 0.19454 0.20330 0.21563 0.25136 0.26399 0.27744 0.28941 0.30778 0.33835 0.34566 0.34977 0.35558 0.36518 0.36925 0.40588 0.40927 0.47459 0.49635 0.53701 0.56871 0.59504 0.68042 0.77877 0.85190 0.96530 1.00978 1.24658 -2.73974546e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.03459 2.59434 2.55753 2.57309 2.95624 2.46314 2.77046 2.45667 1.91665 2.93189 2.88990 2.05737 2.05354 2.05467 2.31023 2.28729 2.48184 2.19718 2.28204 2.15196 1.84919 1.80393 2.29535 2.18390 1.96104 2.23006 2.09129 1.82508 1.98551 2.24237 2.05511 2.03002 2.14851 1.99341 1.89763 1.88428 1.88969 1.93025 1.93103 1.92958 2.00873 2.08126 2.19316 1.11884 2.93892 2.22542 3.14110 -0.00568 -0.00054 3.13586 3.13736 0.03900 -0.00418 -3.10255 0.00520 3.12433 -3.13164 -0.01251 -0.50776 2.11529 2.62767 -1.03247 0.00717 3.10938 1.49604 -2.69235 -0.60284 -1.59948 0.49532 2.58483 -0.00767 -3.12940 0.73491 -2.41507 -1.93404 1.19917 1.81326 -1.32981 -1.83713 1.30299 -0.00002 0.00004 0.00006 -0.00001 0.00000 0.00006 0.00008 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00000 -0.00005 0.00004 -0.00003 0.00003 -0.00000 0.00001 0.00010 -0.00010 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00003 0.00001 0.00009 0.00003 -0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00003 -0.00004 0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00008 -0.00001 -0.00004 -0.00007 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00020 -0.00008 0.00002 -0.00014 0.00001 0.00010 -0.00006 -0.00003 0.00003 0.00030 -0.00032 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00006 0.00006 0.00023 -0.00010 0.00011 0.00004 -0.00003 -0.00034 -0.00001 0.00025 -0.00003 0.00007 0.00000 -0.00002 -0.00011 0.00015 -0.00003 -0.00006 -0.00008 -0.00011 -0.00001 0.00011 0.00004 0.00017 0.00009 -0.00032 0.00013 -0.00028 -0.00070 -0.00036 -0.00074 -0.00041 0.00002 -0.00010 0.00012 -0.00019 0.00008 0.00026 -0.00005 0.00022 -0.00007 0.00033 0.00082 0.00073 0.00043 0.00034 -0.00030 0.00046 0.00006 0.00082 -0.00001 0.00005 0.00006 -0.00001 0.00011 0.00006 0.00011 0.00006 0.00002 0.00004 0.00012 0.00000 -0.00004 -0.00007 0.00007 -0.00003 0.00012 0.00001 -0.00015 0.00011 0.00004 -0.00003 -0.00010 0.00012 -0.00005 0.00008 -0.00005 0.00000 0.00003 0.00008 -0.00012 0.00011 -0.00020 -0.00004 -0.00018 0.00003 0.00021 0.00026 -0.00016 -0.00016 -0.00003 0.00004 -0.00001 -0.00006 0.00016 -0.00010 0.00023 0.00015 0.00007 -0.00002 -0.00018 0.00028 -0.00003 0.00043 -0.00009 -0.00005 -0.00002 0.00002 -0.00005 -0.00034 -0.00015 -0.00044 -0.00003 -0.00045 -0.00021 0.00002 -0.00004 0.00028 0.00051 0.00046 0.00008 0.00004 -0.00017 -0.00006 0.00015 0.00026 0.00013 -0.00037 -0.00011 -0.00062 -0.00005 0.00003 0.00005 0.00001 0.00003 0.00005 0.00007 -0.00000 -0.00002 -0.00000 0.00015 0.00002 -0.00002 0.00014 -0.00001 -0.00000 -0.00002 0.00002 -0.00006 0.00006 0.00000 0.00000 0.00020 -0.00020 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00006 -0.00007 0.00016 0.00002 -0.00014 -0.00006 0.00007 0.00018 -0.00008 -0.00017 0.00008 -0.00008 0.00010 -0.00002 -0.00009 0.00004 0.00005 0.00021 0.00009 -0.00001 -0.00013 -0.00019 0.00040 0.00002 0.00060 0.00000 -0.00038 0.00011 -0.00027 -0.00075 -0.00071 -0.00089 -0.00085 -0.00001 -0.00055 -0.00009 -0.00017 0.00006 0.00054 0.00045 0.00068 0.00001 0.00035 0.00065 0.00067 0.00058 0.00060 -0.00017 0.00009 -0.00005 0.00021 2.03454 2.59438 2.55758 2.57310 2.95627 2.46320 2.77052 2.45667 1.91663 2.93189 2.89005 2.05739 2.05352 2.05481 2.31022 2.28729 2.48181 2.19719 2.28198 2.15201 1.84919 1.80393 2.29555 2.18369 1.96101 2.23012 2.09125 1.82510 1.98551 2.24243 2.05503 2.03018 2.14852 1.99327 1.89757 1.88435 1.88987 1.93018 1.93086 1.92966 2.00865 2.08136 2.19313 1.11875 2.93896 2.22547 3.14131 -0.00559 -0.00055 3.13573 3.13718 0.03940 -0.00416 -3.10194 0.00520 3.12395 -3.13153 -0.01278 -0.50850 2.11458 2.62677 -1.03333 0.00716 3.10884 1.49595 -2.69252 -0.60279 -1.59894 0.49578 2.58551 -0.00767 -3.12906 0.73557 -2.41439 -1.93346 1.19976 1.81309 -1.32972 -1.83719 1.30319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000036 0.001762 0.000585 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.167802e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 7 7 8 8 8 12 12 15 15 2 3 4 6 7 5 8 6 18 12 15 9 10 11 13 14 16 17 1.0767 1.3729 1.3534 1.3616 1.5644 1.3034 1.4661 1.3 1.0142 1.5515 1.5293 1.0887 1.0867 1.0873 1.2225 1.2104 1.3133 1.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 12 4 4 4 9 9 10 7 7 13 7 7 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 15 15 15 3 4 4 6 7 7 5 8 8 6 5 18 18 12 15 15 9 10 11 10 11 11 13 14 14 16 17 17 130.7515 123.298 105.9506 103.3575 131.5138 125.128 112.3594 127.7733 119.8223 104.5696 113.7611 128.4782 117.749 116.3116 123.1003 114.2141 108.7264 107.9612 108.2714 110.5954 110.6398 110.557 115.0917 119.2475 125.6588 64.1049 168.3879 127.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 15 15 3 3 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 15 15 15 6 7 6 7 5 8 5 8 5 18 5 18 12 15 12 15 6 6 9 10 11 9 10 11 3 18 13 14 13 14 16 17 16 179.972 -0.3252 -0.0312 179.6716 179.7577 2.2343 -0.2395 -177.7628 0.2979 179.0111 -179.43 -0.7168 -29.0923 121.1971 150.5541 -59.1564 0.4109 178.1546 85.7166 -154.2602 -34.5405 -91.6432 28.38 148.0997 -0.4397 -179.3015 42.1074 -138.3731 -110.8122 68.7073 103.8921 -76.1924 -105.2599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,12,15,13,14,16,17/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,6.2,10.1,11.1,12.1,13.1/rA:18nC3HC3NN2NBCHHHNO1O1NO1O1H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s7;s15;s15;s6;/rC:2.5765,1.6265,1.1846;2.5314,2.1087,2.1475;3.1941,.4577,.7558;1.9753,2.1098,.1034;2.1903,1.3002,-.9679;2.9118,.3202,-.586;4.003,-.5316,1.5216;1.176,3.3144,-.0507;1.6723,3.9896,-.7462;.1934,3.0436,-.4333;1.0775,3.79,.9228;4.3452,-.3342,2.995;3.4644,-.5301,3.8111;5.4781,.0334,3.2451;4.5489,-1.8158,.9179;5.6074,-1.7676,.3265;3.865,-2.8093,1.0867;3.2237,-.4302,-1.1688; 0.000000 1.077920 0.000000 1.389719 2.258743 0.000000 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 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0|6D+1|6D-1|6D+2|6D-2|16 O 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|17 O 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 1.10446 0.88454 0.19627 0.20761 0.23281 0.76785 0.47652 0.49204 0.51639 0.47363 0.22420 0.20615 0.17231 0.27717 0.12048 -0.01063 0.07527 0.01692 0.01749 0.02064 0.01156 0.00696 0.26334 0.45556 -0.01923 -0.04668 0.00504 0.00516 0.01662 1.10441 0.88468 0.21135 0.22479 0.20002 0.75904 0.51317 0.52901 0.47479 0.47859 0.28898 0.27807 0.09946 -0.07615 0.15426 0.02959 -0.03392 0.02480 0.01517 0.01488 0.00886 0.00903 1.09542 0.89596 0.27087 0.26746 0.24766 0.87660 0.62066 0.61547 0.57552 0.60415 0.43190 0.38674 0.25424 -0.23071 -0.07945 -0.04494 -0.07203 0.01209 0.01380 0.01522 0.00750 0.00628 1.09593 0.89538 0.22209 0.21956 0.29166 0.94125 0.52473 0.52133 0.65213 0.81890 0.26933 0.21756 0.23385 -0.15469 0.04001 0.01527 0.05627 0.01402 0.01277 0.01485 0.01135 0.00862 1.09534 0.89589 0.26746 0.26291 0.26585 0.86699 0.61719 0.60809 0.61008 0.61953 0.40621 0.35539 0.30739 -0.16873 0.01707 0.05486 0.03709 0.00957 0.01047 0.01250 0.00747 0.00707 1.13236 0.85447 0.14326 0.15542 0.16536 0.65679 0.33684 0.37344 0.37778 0.07467 0.01949 -0.06247 -0.03186 -0.03950 0.00667 -0.00343 -0.00498 0.05348 0.03840 0.05592 0.04237 0.05642 1.10437 0.88489 0.20835 0.18914 0.24025 0.74437 0.50730 0.47254 0.56655 0.51351 0.25138 0.19198 0.33361 0.12731 0.03191 -0.00886 -0.01278 0.01237 0.01000 0.00260 0.00898 0.02068 0.26805 0.46297 -0.00766 -0.01220 0.00630 0.01076 0.00520 0.26775 0.46429 0.01087 -0.00101 0.00745 0.00337 0.01153 0.26834 0.47047 0.02328 -0.00600 0.00855 0.00347 0.01052 1.09573 0.89577 0.25236 0.23300 0.26727 0.91265 0.58461 0.55036 0.61747 0.53263 0.16806 0.35192 0.30891 0.09500 0.14321 0.00921 0.12186 0.02401 0.03823 0.01030 0.03016 0.03183 1.08468 0.90856 0.32552 0.28459 0.33687 1.03279 0.68651 0.60917 0.70304 0.91462 0.43400 0.42815 0.45968 -0.17144 -0.02404 -0.02306 0.00654 0.00308 0.00554 0.00387 0.00318 0.00423 1.08469 0.90853 0.26518 0.30762 0.37274 1.03654 0.58159 0.64934 0.76666 0.91454 0.23834 0.48538 0.54653 -0.18197 -0.00980 -0.00762 -0.00389 0.00276 0.00473 0.00073 0.00702 0.00576 1.09581 0.89552 0.23389 0.28233 0.23044 0.92473 0.55970 0.61588 0.54605 0.61274 0.24040 0.09027 0.32287 0.16854 0.09567 0.07807 0.06190 0.01191 0.01501 0.02960 0.03348 0.03335 1.08475 0.90849 0.30103 0.31074 0.32498 1.04271 0.64809 0.67312 0.68754 0.90850 0.36696 0.41976 0.46279 -0.17218 0.00411 -0.03040 -0.00769 0.00308 0.00549 0.00288 0.00364 0.00500 1.08473 0.90837 0.34365 0.28384 0.31306 1.04934 0.71599 0.61175 0.66113 0.93338 0.47508 0.22764 0.45678 -0.25317 -0.02476 -0.01507 -0.02610 0.00295 0.00059 0.00675 0.00798 0.00755 0.25893 0.37028 -0.11702 -0.01828 0.01110 0.01221 0.01454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H N O O N O O H -0.490645 0.320187 -0.192875 0.229605 0.077815 -0.165674 0.599111 -0.400451 0.266579 0.235747 0.221378 -0.274542 -0.016081 0.024621 -0.178159 0.046620 0.228519 0.468245 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 43 44 45 46 47 48 49 50 51 52 O O O O O V V V V V -0.515231 -0.486658 -0.478128 -0.471015 -0.459929 -0.140823 -0.101079 -0.078539 -0.040657 -0.012234 2.233016 1.838091 2.407628 2.606846 2.383115 2.699653 2.219711 2.262610 1.898903 0.323061 7.141984207819D+02 10.6224 4.9645 -1.0744 11.7743 -46.8752 -44.5619 -75.8193 1.1859 -11.7400 -0.0498 8.8769 11.1903 -20.0672 1.1859 -11.7400 -0.0498 -716.5837 23.9579 -277.3695 -202.7183 -23.0056 -156.5004 -285.5948 -24.1832 -61.8641 -8.0652 -6247.9578 -1089.7900 -1553.1705 185.6499 -1552.6155 264.3742 133.7112 -1305.1832 105.0806 -1104.4324 -1470.5569 -421.2291 1.9733 -300.2156 14.1174 0 -716.398373 6.187E-9 3.885E-5 6.5997549,8.3196899,-14.9194448,0.8816529,-8.7283793,-0.0370522 C01 [X(C3H5B1N5O4)] -2.4125621 1.652165 -2.5115195 -0.000039078 0.000009175 0.000027602 0.000033947 -0.000029535 0.000002806 0.000014572 -0.000020136 0.000013643 -0.000027355 -0.000003912 0.000041521 -0.000008371 -0.000003325 -0.000038309 0.000039574 -0.000017088 -0.000026043 0.000032773 0.000029926 0.000006494 -0.000019487 -0.000011796 -0.000128614 -0.000010015 0.000005745 0.000079544 -0.000033331 -0.000007920 0.000064434 -0.000033411 0.000075825 0.000083879 -0.000006530 -0.000002314 -0.000012333 0.000023170 -0.000068140 0.000006601 0.000010492 0.000009327 -0.000010188 0.000016442 -0.000002699 -0.000075656 -0.000060291 0.000022649 -0.000034752 0.000032519 -0.000042137 -0.000019147 0.000034380 0.000056356 0.000018519 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,12,15,13,14,17,16/E:(10,11)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1/rA:18nC3HC3NN2NB4CHHHNO1O1NOO1H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s7;s7s15;s15;s6;/rC:2.4731,1.466,1.1515;2.2567,1.7886,2.1557;3.2769,.4538,.689;1.944,2.0525,.0526;2.3534,1.4955,-1.0524;3.1436,.5393,-.6634;4.1695,-.5875,1.4415;1.0522,3.2148,-.0038;1.6571,4.12,-.0006;.4706,3.1469,-.9192;.4001,3.1866,.8658;4.7481,-.1368,2.8086;3.9686,.474,3.5255;5.894,-.4115,3.0853;3.9825,-2.0994,1.3073;4.9994,-1.587,.653;3.6558,-3.2146,1.3472;3.5886,-.0259,-1.3784; Gaussian 16 GINC-IRENE4675 PENASFRA no2_metriazole_prot AS64L-G16RevC.02 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 0 180.8742 AuxInfo=1/0/N:8,1,3,7,6,5,4,12,15,13,14,17,16/E:(10,11)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1/rA:18nC3HC3NN2NB4CHHHNO1O1NOO1H/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s7;s7s15;s15;s6;/rC:2.4731,1.466,1.1515;2.2567,1.7886,2.1557;3.2769,.4538,.689;1.944,2.0525,.0526;2.3534,1.4955,-1.0524;3.1436,.5393,-.6634;4.1695,-.5875,1.4415;1.0522,3.2148,-.0038;1.6571,4.12,-.0006;.4706,3.1469,-.9192;.4001,3.1866,.8658;4.7481,-.1368,2.8086;3.9686,.474,3.5255;5.894,-.4115,3.0853;3.9825,-2.0994,1.3073;4.9994,-1.587,.653;3.6558,-3.2146,1.3472;3.5886,-.0259,-1.3784; no2_metriazole_prot 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 1 1 1 3 3 4 4 5 6 7 7 8 8 8 12 12 15 15 2 3 4 6 7 5 8 6 18 12 15 9 10 11 13 14 16 17 1.0767 1.3729 1.3534 1.3616 1.5644 1.3034 1.4661 1.3 1.0142 1.5515 1.5293 1.0887 1.0867 1.0873 1.2225 1.2104 1.3133 1.1627 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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 12 4 4 4 9 9 10 7 7 13 7 7 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 12 12 12 15 15 15 3 4 4 6 7 7 5 8 8 6 5 18 18 12 15 15 9 10 11 10 11 11 13 14 14 16 17 17 130.7515 123.298 105.9506 103.3575 131.5138 125.128 112.3594 127.7733 119.8223 104.5696 113.7611 128.4782 117.749 116.3116 123.1003 114.2141 108.7264 107.9612 108.2714 110.5954 110.6398 110.557 115.0917 119.2475 125.6588 64.1049 168.3879 127.5072 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 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 8 1 1 1 5 5 5 4 4 3 3 15 15 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 12 12 12 12 15 15 15 15 6 7 6 7 5 8 5 8 5 18 5 18 12 15 12 15 6 6 9 10 11 9 10 11 3 18 13 14 13 14 16 17 16 17 179.972 -0.3252 -0.0312 179.6716 179.7577 2.2343 -0.2395 -177.7628 0.2979 179.0111 -179.43 -0.7168 -29.0923 121.1971 150.5541 -59.1564 0.4109 178.1546 85.7166 -154.2602 -34.5405 -91.6432 28.38 148.0997 -0.4397 -179.3015 42.1074 -138.3731 -110.8122 68.7073 103.8921 -76.1924 -105.2599 74.6555 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. 0.00107 0.00208 0.00228 0.00807 0.01256 0.01391 0.01864 0.02192 0.02560 0.05236 0.05791 0.05928 0.06106 0.07897 0.08867 0.10084 0.10185 0.11990 0.12332 0.13164 0.13478 0.14304 0.15311 0.18630 0.19593 0.20116 0.23929 0.24244 0.25996 0.28194 0.29127 0.33908 0.34607 0.35480 0.35651 0.36021 0.36997 0.38557 0.40067 0.43331 0.46579 0.49929 0.50906 0.60995 0.62426 0.84010 0.89208 0.98655 Angle between quadratic step and forces= 77.09 degrees. 1 2 3 0.00652196 0.00004317 0.00000000 0.00004147 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.03459 2.59434 2.55753 2.57309 2.95624 2.46314 2.77046 2.45667 1.91665 2.93189 2.88990 2.05737 2.05354 2.05467 2.31023 2.28729 2.48184 2.19718 2.28204 2.15196 1.84919 1.80393 2.29535 2.18390 1.96104 2.23006 2.09129 1.82508 1.98551 2.24237 2.05511 2.03002 2.14851 1.99341 1.89763 1.88428 1.88969 1.93025 1.93103 1.92958 2.00873 2.08126 2.19316 1.11884 2.93892 2.22542 3.14110 -0.00568 -0.00054 3.13586 3.13736 0.03900 -0.00418 -3.10255 0.00520 3.12433 -3.13164 -0.01251 -0.50776 2.11529 2.62767 -1.03247 0.00717 3.10938 1.49604 -2.69235 -0.60284 -1.59948 0.49532 2.58483 -0.00767 -3.12940 0.73491 -2.41507 -1.93404 1.19917 1.81326 -1.32981 -1.83713 1.30299 -0.00002 0.00004 0.00006 -0.00001 0.00000 0.00006 0.00008 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00002 0.00006 -0.00003 -0.00000 -0.00005 0.00004 -0.00003 0.00003 -0.00000 0.00001 0.00010 -0.00010 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00003 0.00001 0.00009 0.00003 -0.00007 -0.00003 0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 0.00002 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00003 -0.00004 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 -0.00002 0.00016 0.00004 -0.00005 0.00010 0.00010 0.00016 -0.00005 -0.00005 -0.00016 0.00037 0.00004 -0.00005 0.00008 -0.00002 -0.00003 0.00005 0.00002 -0.00013 0.00012 0.00001 -0.00003 0.00031 -0.00029 -0.00007 0.00056 -0.00056 0.00005 0.00004 0.00008 -0.00013 -0.00058 0.00026 0.00061 -0.00030 0.00065 0.00008 0.00074 -0.00135 0.00021 -0.00039 0.00036 0.00005 -0.00015 0.00024 -0.00009 0.00041 -0.00124 -0.00005 -0.00170 -0.00035 0.00174 0.00007 0.00216 0.00002 -0.00015 0.00153 0.00136 -0.00192 -0.00114 -0.00388 -0.00310 -0.00006 -0.00193 0.01574 0.01683 0.01750 0.01795 0.01905 0.01971 0.00003 0.00017 0.00606 0.00708 0.00542 0.00643 -0.00054 -0.00343 -0.00009 -0.00298 -0.00002 0.00016 0.00004 -0.00005 0.00010 0.00010 0.00016 -0.00005 -0.00005 -0.00016 0.00037 0.00004 -0.00005 0.00008 -0.00002 -0.00003 0.00005 0.00002 -0.00013 0.00012 0.00001 -0.00003 0.00031 -0.00029 -0.00007 0.00056 -0.00056 0.00005 0.00004 0.00008 -0.00013 -0.00058 0.00026 0.00061 -0.00030 0.00065 0.00008 0.00074 -0.00135 0.00021 -0.00040 0.00036 0.00005 -0.00015 0.00024 -0.00009 0.00041 -0.00124 -0.00005 -0.00170 -0.00035 0.00174 0.00007 0.00216 0.00002 -0.00014 0.00153 0.00136 -0.00192 -0.00114 -0.00388 -0.00310 -0.00006 -0.00193 0.01574 0.01683 0.01750 0.01795 0.01905 0.01971 0.00003 0.00017 0.00606 0.00708 0.00542 0.00643 -0.00054 -0.00343 -0.00009 -0.00298 2.03457 2.59450 2.55758 2.57304 2.95634 2.46324 2.77062 2.45662 1.91660 2.93172 2.89027 2.05741 2.05349 2.05475 2.31021 2.28727 2.48189 2.19720 2.28191 2.15208 1.84920 1.80390 2.29566 2.18361 1.96097 2.23062 2.09073 1.82513 1.98555 2.24245 2.05498 2.02944 2.14877 1.99402 1.89733 1.88493 1.88977 1.93100 1.92967 1.92979 2.00833 2.08162 2.19321 1.11869 2.93917 2.22533 3.14152 -0.00691 -0.00059 3.13416 3.13701 0.04074 -0.00411 -3.10038 0.00522 3.12419 -3.13012 -0.01115 -0.50967 2.11415 2.62378 -1.03557 0.00711 3.10745 1.51177 -2.67552 -0.58535 -1.58153 0.51437 2.60454 -0.00765 -3.12923 0.74098 -2.40799 -1.92862 1.20560 1.81272 -1.33324 -1.83722 1.30000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000036 0.028510 0.006523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646462e-06 0.000000 1.076658 0.000000 1.372867 2.230181 0.000000 1.353388 2.142608 2.176608 0.000000 2.207434 3.222976 2.229462 1.303440 0.000000 2.145344 3.208530 1.361621 2.059494 1.300015 0.000000 2.679365 3.132826 1.564375 3.721788 3.722444 2.598578 0.000000 2.532142 2.854534 3.612800 1.466064 2.397696 3.459391 5.124817 0.000000 3.006104 3.231851 4.066962 2.087943 2.911893 3.933220 5.527412 1.088713 0.000000 3.335125 3.806616 4.208833 2.076728 2.507966 3.742975 5.761957 1.086686 1.788443 0.000000 2.709062 2.658051 3.971814 2.081118 3.217919 4.107722 5.365005 1.087286 1.789415 1.786854 0.000000 3.238928 3.215612 2.646890 4.500212 4.827685 3.884119 1.551489 5.727318 5.963726 6.555604 5.807239 0.000000 2.975957 2.556335 2.919691 4.318793 4.960811 4.269851 2.347417 5.335999 5.574005 6.255829 5.212089 1.222522 0.000000 4.355130 4.351315 3.652420 5.556203 5.770026 4.745679 2.388967 6.792290 6.928811 7.623067 6.932146 1.210383 2.164443 0.000000 3.874894 4.337528 2.720091 4.792500 4.598398 3.398527 1.529270 6.208525 6.767454 6.694298 6.400739 2.586900 3.397493 3.108730 0.000000 3.993949 4.601569 2.670755 4.789769 4.405829 3.114153 1.519616 6.250486 6.645847 6.737293 6.632141 2.610108 3.682528 2.845684 1.313331 0.000000 4.831686 5.257599 3.746157 5.687583 5.444185 4.289098 2.678414 7.066859 7.720551 7.466592 7.197628 3.577915 4.295138 3.985887 1.162697 2.221750 0.000000 3.141804 4.190010 2.145065 3.012018 1.986595 1.014249 2.933330 4.338794 4.776736 4.472075 5.052043 4.345998 4.943912 5.038656 3.415769 2.924711 4.195370 0.000000 1.3989584 0.5286890 0.4311678 1 -716.398373015 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.26D-14 1.75D-09 XBig12= 4.43D+01 2.16D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 2.26D-14 1.75D-09 XBig12= 1.75D+01 8.64D-01. 54 vectors produced by pass 2 Test12= 2.26D-14 1.75D-09 XBig12= 4.71D-01 7.69D-02. 54 vectors produced by pass 3 Test12= 2.26D-14 1.75D-09 XBig12= 8.97D-03 1.89D-02. 54 vectors produced by pass 4 Test12= 2.26D-14 1.75D-09 XBig12= 9.93D-05 2.01D-03. 54 vectors produced by pass 5 Test12= 2.26D-14 1.75D-09 XBig12= 9.10D-07 1.20D-04. 53 vectors produced by pass 6 Test12= 2.26D-14 1.75D-09 XBig12= 7.53D-09 8.81D-06. 34 vectors produced by pass 7 Test12= 2.26D-14 1.75D-09 XBig12= 5.55D-11 7.29D-07. 4 vectors produced by pass 8 Test12= 2.26D-14 1.75D-09 XBig12= 3.51D-13 6.93D-08. 3 vectors produced by pass 9 Test12= 2.26D-14 1.75D-09 XBig12= 2.18D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 418 with 57 vectors. Isotropic polarizability for W= 0.000000 102.95 Bohr**3. 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0.00160 0.00262 -0.00103 -0.00074 0.01348 -0.00534 -0.07377 0.00493 0.01692 -0.02578 0.00580 0.00649 -0.00472 0.04723 0.02599 0.01608 -0.53877 0.00059 0.01183 -0.00906 0.01177 -0.00151 0.00435 0.00427 0.03140 -0.03506 -1.42643 0.00537 -0.00025 -0.00069 -0.00033 -0.00034 -0.00016 -0.01108 0.01276 0.00429 -0.00738 0.00321 -0.00125 -0.00061 0.00024 -0.00058 -0.00216 -0.01021 0.01012 0.00493 0.00642 0.00018 0.00008 0.00047 -0.00014 0.00087 0.00029 -0.00018 0.00030 0.00138 0.01152 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 5 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 6 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 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 O 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 O 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 15 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 16 O 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 17 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 O 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 O 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|15 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|16 O 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|17 O 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 1.10446 0.88454 0.19627 0.20761 0.23281 0.76785 0.47652 0.49204 0.51639 0.47363 0.22420 0.20615 0.17231 0.27717 0.12048 -0.01063 0.07527 0.01692 0.01749 0.02064 0.01156 0.00696 0.26334 0.45556 -0.01923 -0.04668 0.00504 0.00516 0.01662 1.10441 0.88468 0.21135 0.22479 0.20002 0.75904 0.51317 0.52901 0.47479 0.47859 0.28898 0.27807 0.09946 -0.07615 0.15426 0.02959 -0.03392 0.02480 0.01517 0.01488 0.00886 0.00903 1.09542 0.89596 0.27087 0.26746 0.24766 0.87660 0.62066 0.61547 0.57552 0.60415 0.43190 0.38674 0.25424 -0.23071 -0.07945 -0.04494 -0.07203 0.01209 0.01380 0.01522 0.00750 0.00628 1.09593 0.89538 0.22209 0.21956 0.29166 0.94125 0.52473 0.52133 0.65213 0.81890 0.26933 0.21756 0.23385 -0.15469 0.04001 0.01527 0.05627 0.01402 0.01277 0.01485 0.01135 0.00862 1.09534 0.89589 0.26746 0.26291 0.26585 0.86699 0.61719 0.60809 0.61008 0.61953 0.40621 0.35539 0.30739 -0.16873 0.01707 0.05486 0.03709 0.00957 0.01047 0.01250 0.00747 0.00707 1.13236 0.85447 0.14326 0.15542 0.16536 0.65679 0.33684 0.37344 0.37778 0.07467 0.01949 -0.06247 -0.03186 -0.03950 0.00667 -0.00343 -0.00498 0.05348 0.03840 0.05592 0.04237 0.05642 1.10437 0.88489 0.20835 0.18914 0.24025 0.74437 0.50730 0.47254 0.56655 0.51351 0.25138 0.19198 0.33361 0.12731 0.03191 -0.00886 -0.01278 0.01237 0.01000 0.00260 0.00898 0.02068 0.26805 0.46297 -0.00766 -0.01220 0.00630 0.01076 0.00520 0.26775 0.46429 0.01087 -0.00101 0.00745 0.00337 0.01153 0.26834 0.47047 0.02328 -0.00600 0.00855 0.00347 0.01052 1.09573 0.89577 0.25236 0.23300 0.26727 0.91265 0.58461 0.55036 0.61747 0.53263 0.16806 0.35192 0.30891 0.09500 0.14321 0.00921 0.12186 0.02401 0.03823 0.01030 0.03016 0.03183 1.08468 0.90856 0.32552 0.28459 0.33687 1.03279 0.68651 0.60917 0.70304 0.91462 0.43400 0.42815 0.45968 -0.17144 -0.02404 -0.02306 0.00654 0.00308 0.00554 0.00387 0.00318 0.00423 1.08469 0.90853 0.26518 0.30762 0.37274 1.03654 0.58159 0.64934 0.76666 0.91454 0.23834 0.48538 0.54653 -0.18197 -0.00980 -0.00762 -0.00389 0.00276 0.00473 0.00073 0.00702 0.00576 1.09581 0.89552 0.23389 0.28233 0.23044 0.92473 0.55970 0.61588 0.54605 0.61274 0.24040 0.09027 0.32287 0.16854 0.09567 0.07807 0.06190 0.01191 0.01501 0.02960 0.03348 0.03335 1.08475 0.90849 0.30103 0.31074 0.32498 1.04271 0.64809 0.67312 0.68754 0.90850 0.36696 0.41976 0.46279 -0.17218 0.00411 -0.03040 -0.00769 0.00308 0.00549 0.00288 0.00364 0.00500 1.08473 0.90837 0.34365 0.28384 0.31306 1.04934 0.71599 0.61175 0.66113 0.93338 0.47508 0.22764 0.45678 -0.25317 -0.02476 -0.01507 -0.02610 0.00295 0.00059 0.00675 0.00798 0.00755 0.25893 0.37028 -0.11702 -0.01828 0.01110 0.01221 0.01454 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N N B C H H H N O O N O O H -0.490645 0.320187 -0.192875 0.229605 0.077815 -0.165674 0.599111 -0.400451 0.266579 0.235747 0.221378 -0.274542 -0.016080 0.024622 -0.178160 0.046620 0.228519 0.468245 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 16 17 C C N N N B C N O O N O O -0.170457 -0.192875 0.229605 0.077815 0.302571 0.599111 0.323252 -0.274542 -0.016080 0.024622 -0.178160 0.046620 0.228519 1.00000 96.754 -23.939 115.717 5.678 -1.447 96.393 108.562 -17.070 112.715 -5.056 1.096 102.096 -28.0877 -0.0010 -0.0006 0.0003 19.5092 26.9118 51.4117 74.8284 101.8291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8503 73.7265 101.0892 121.1435 141.5591 148.6086 210.2739 225.4480 284.9010 304.6114 332.6522 387.9011 431.9475 495.0891 542.3650 665.0391 701.9826 709.7425 724.0217 758.6930 800.6692 819.7783 920.0699 956.8793 1035.7789 1086.8807 1096.9618 1114.3602 1164.4174 1189.2233 1233.8371 1295.5809 1365.1717 1424.8954 1447.0178 1484.0272 1485.7998 1496.4023 1517.6995 1522.5389 1645.2462 1653.1048 1870.9806 3100.7883 3204.2715 3212.3300 3315.2193 3620.9009 12.7978 5.3009 8.6292 3.2763 1.8346 2.6678 5.1740 11.0810 6.7529 9.5220 6.9030 7.3589 4.9809 12.3122 9.9856 6.1600 6.0293 5.2914 8.9052 13.4064 9.7091 1.1390 1.3660 9.7745 11.7060 2.7311 2.7885 2.1633 1.3886 2.4403 4.7515 2.3220 8.5049 3.7911 2.1318 1.7343 1.0628 11.3260 1.3539 2.0350 11.7299 3.8145 14.5879 1.0308 1.1086 1.1094 1.1044 1.0851 0.0166 0.0170 0.0520 0.0283 0.0217 0.0347 0.1348 0.3318 0.3229 0.5206 0.4501 0.6524 0.5475 1.7781 1.7306 1.6052 1.7505 1.5704 2.7504 4.5467 3.6672 0.4510 0.6813 5.2730 7.3993 1.9008 1.9770 1.5828 1.1093 2.0334 4.2619 2.2964 9.3389 4.5351 2.6299 2.2504 1.3824 14.9425 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