Gaussian 16 GINC-DEPAZ05 APULGAR Optimization tricyclazole CONF1 octanol EM64L-G16RevC.01 20-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 49 49 336 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C9H7N3S)] C1[X(C9H7N3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 182.18139999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7539,1.9998,-.0001;.849,-.5799,-.0002;2.9042,.1931,0;2.9388,-1.1677,0;-.5194,-.3118,-.0001;-.7384,1.0674,-.0001;-1.571,-1.2228,0;1.6503,.5187,-.0001;-2.0211,1.5876,-.0001;-2.8523,-.6811,.0001;1.7219,-1.6243,-.0001;-1.3447,-2.7012,.0003;-3.0775,.6919,0;-2.1936,2.6556,-.0001;-3.6994,-1.3556,.0002;1.4401,-2.6633,-.0003;-.786,-3.0253,-.8802;-.7862,-3.0249,.881;-2.294,-3.2342,.0003;-4.0924,1.0667,0; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4615801/Gau-19842.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4615801/" chk=/home/apulgar/almacen/pesticidas/I/tricyclazole/gaussian/octanol/CONF1/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tricyclazole CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 4 5 5 6 7 7 9 9 10 10 11 12 12 12 13 6 8 5 8 11 4 8 11 6 7 9 10 12 13 14 13 15 16 17 18 19 20 1.7596 1.7312 1.3944 1.3598 1.3611 1.3613 1.2955 1.2998 1.3965 1.3913 1.3842 1.3911 1.4956 1.385 1.0819 1.3914 1.0828 1.0766 1.092 1.092 1.0886 1.0819 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 6 5 5 8 4 3 2 2 6 1 1 5 5 5 10 1 1 2 6 6 13 7 7 13 2 2 4 7 7 7 17 17 18 9 9 10 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 8 11 11 8 11 6 7 7 5 9 9 10 12 12 2 3 3 13 14 14 13 15 15 4 16 16 17 18 19 18 19 19 10 20 20 89.1896 115.0235 140.968 104.0085 106.0151 109.1082 110.1046 128.0169 121.8784 112.9731 125.9291 121.0978 116.1826 122.2004 121.617 112.7091 135.7431 111.5478 117.6303 121.2478 121.1219 122.2333 118.5572 119.2095 109.3203 124.9391 125.7406 111.7552 111.7508 110.6139 107.4939 107.5075 107.5075 120.9776 119.4347 119.5877 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 8 8 6 6 8 8 11 11 5 5 11 11 5 5 8 8 8 4 4 3 3 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 5 10 10 10 6 6 14 14 7 7 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 8 8 5 5 5 5 8 8 8 8 11 11 11 11 4 8 8 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 9 2 3 6 7 6 7 1 3 1 3 4 16 4 16 11 1 2 2 16 1 9 1 9 10 12 10 12 13 14 13 14 13 15 13 15 17 18 19 17 18 19 10 20 10 20 9 20 9 20 0.0 179.9981 0.0048 -179.9919 0.0084 -179.9882 179.9914 -0.0053 -0.0086 179.9889 -179.9975 -0.0001 -179.9843 0.02 -0.0002 -179.9959 -0.0005 179.997 0.0003 0.0005 179.9961 -0.0046 179.9973 179.9923 -0.0059 -179.9982 0.0088 0.0056 -179.9875 -179.9962 0.0026 0.0017 -179.9994 -0.0015 179.9996 179.9916 -0.0073 -60.2509 60.2587 -179.9976 119.7564 -119.734 0.0097 0.0023 -179.9988 -179.9965 0.0024 -0.0024 179.9986 179.9965 -0.0025 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 0.10000e-02 0.10000e-05 F 349 A 336 A 538 349 852.3642212332 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 336 RedAO= T EigKep= 1.88D-06 NBF= 336 NBsUse= 334 1.00D-06 EigRej= 4.35D-07 NBFU= 334 Berny optimization. local minimum Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00824 0.01606 0.01718 0.01918 0.02035 0.02075 0.02113 0.02205 0.02206 0.02212 0.02246 0.02262 0.02292 0.02456 0.02586 0.07294 0.07302 0.15738 0.15961 0.16000 0.16000 0.16001 0.16002 0.16227 0.18753 0.22150 0.23721 0.24618 0.24812 0.24970 0.25331 0.26399 0.30330 0.31842 0.33041 0.34588 0.34631 0.34999 0.35662 0.35749 0.35773 0.36273 0.37634 0.41239 0.44126 0.45663 0.46134 0.47366 0.48194 0.49080 0.51078 0.58904 0.62772 0.63890 -3.73171689e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.37414 3.31074 2.66181 2.59705 2.59489 2.62733 2.46999 2.47670 2.65604 2.64261 2.62682 2.64226 2.84169 2.63106 2.04687 2.64053 2.04911 2.03279 2.06856 2.06856 2.06124 2.04817 1.55351 2.00866 2.45808 1.81645 1.84555 1.89792 1.92494 2.23153 2.12672 1.97134 2.19967 2.11218 2.02837 2.12931 2.12550 1.96633 2.36638 1.95048 2.05419 2.11424 2.11475 2.13285 2.06736 2.08297 1.91439 2.17210 2.19669 1.94114 1.94114 1.93006 1.87751 1.88586 1.88586 2.11206 2.08377 2.08735 -0.00001 -3.14159 0.00002 -3.14155 0.00002 3.14159 3.14156 -0.00005 -0.00003 3.14155 -3.14158 -0.00001 -3.14150 0.00005 0.00004 -3.14159 0.00006 3.14154 -0.00003 -0.00006 3.14157 -0.00000 3.14158 -3.14158 0.00000 -3.14157 0.00002 -0.00000 -3.14159 3.14158 -0.00002 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 -1.04614 1.04617 -3.14158 2.09546 -2.09542 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00014 -0.00010 -0.00007 -0.00002 0.00006 0.00001 -0.00013 -0.00008 0.00006 0.00004 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00005 0.00005 0.00005 -0.00010 0.00003 -0.00005 -0.00004 0.00005 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00004 -0.00005 -0.00002 0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00020 -0.00014 -0.00004 -0.00011 -0.00001 0.00000 -0.00020 -0.00016 0.00003 0.00006 0.00004 0.00006 0.00002 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00007 0.00003 0.00005 0.00007 -0.00003 0.00003 0.00005 -0.00008 -0.00004 -0.00003 0.00008 0.00001 0.00008 -0.00009 0.00005 -0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00005 -0.00000 -0.00005 -0.00004 0.00012 -0.00008 0.00011 0.00011 0.00004 -0.00003 -0.00012 -0.00012 -0.00004 0.00003 0.00001 -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 0.00001 -0.00000 0.00001 -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 -0.00005 0.00005 -0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00030 -0.00023 -0.00020 0.00004 0.00009 0.00009 -0.00011 -0.00003 0.00008 -0.00004 0.00002 -0.00000 -0.00020 0.00010 -0.00000 0.00003 0.00001 -0.00000 0.00003 0.00004 0.00007 -0.00001 0.00021 0.00026 0.00011 -0.00036 -0.00011 -0.00011 -0.00013 0.00007 0.00006 -0.00005 0.00013 -0.00008 0.00003 -0.00006 0.00003 -0.00028 -0.00004 0.00032 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00003 0.00027 -0.00019 -0.00008 0.00010 0.00010 0.00011 -0.00014 -0.00010 -0.00009 0.00002 0.00003 -0.00005 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00003 -0.00011 0.00002 -0.00013 0.00000 -0.00016 0.00007 0.00008 0.00018 0.00005 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00050 -0.00037 -0.00023 -0.00007 0.00009 0.00009 -0.00031 -0.00019 0.00011 0.00002 0.00006 0.00006 -0.00018 0.00014 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00007 -0.00000 0.00024 0.00019 0.00013 -0.00032 -0.00004 -0.00015 -0.00010 0.00012 -0.00002 -0.00009 0.00010 -0.00000 0.00004 0.00003 -0.00007 -0.00023 -0.00005 0.00028 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00023 -0.00007 -0.00016 0.00021 0.00020 0.00015 -0.00017 -0.00021 -0.00021 -0.00002 0.00006 -0.00004 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00010 0.00001 -0.00012 0.00000 -0.00015 0.00006 0.00007 0.00017 0.00005 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 3.37364 3.31037 2.66158 2.59698 2.59498 2.62742 2.46969 2.47651 2.65615 2.64263 2.62688 2.64232 2.84151 2.63120 2.04688 2.64058 2.04913 2.03281 2.06857 2.06857 2.06131 2.04816 1.55375 2.00884 2.45821 1.81613 1.84550 1.89777 1.92483 2.23165 2.12670 1.97125 2.19976 2.11217 2.02841 2.12934 2.12544 1.96610 2.36633 1.95076 2.05419 2.11425 2.11474 2.13285 2.06738 2.08296 1.91462 2.17203 2.19653 1.94135 1.94135 1.93021 1.87734 1.88565 1.88565 2.11204 2.08383 2.08731 0.00000 3.14159 0.00000 -3.14156 0.00001 -3.14159 3.14153 -0.00006 -0.00000 3.14157 -3.14155 0.00002 3.14158 0.00007 -0.00008 -3.14159 -0.00009 -3.14158 0.00004 0.00010 -3.14157 -0.00001 3.14159 3.14159 -0.00000 -3.14159 0.00001 0.00000 -3.14158 -3.14159 -0.00000 -0.00000 3.14158 -0.00000 3.14159 3.14158 -0.00001 -1.04618 1.04619 -3.14159 2.09542 -2.09540 0.00001 0.00000 -3.14159 -3.14158 0.00001 -0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000033 0.000634 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.861272e-07 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 1 1 2 2 2 3 3 4 5 5 6 7 7 9 9 10 10 11 12 12 12 13 6 8 5 8 11 4 8 11 6 7 9 10 12 13 14 13 15 16 17 18 19 20 1.7855 1.752 1.4086 1.3743 1.3732 1.3903 1.3071 1.3106 1.4055 1.3984 1.3901 1.3982 1.5038 1.3923 1.0832 1.3973 1.0843 1.0757 1.0946 1.0946 1.0908 1.0838 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 6 5 5 8 4 3 2 2 6 1 1 5 5 5 10 1 1 2 6 6 13 7 7 13 2 2 4 7 7 7 17 17 18 9 9 10 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 8 11 11 8 11 6 7 7 5 9 9 10 12 12 2 3 3 13 14 14 13 15 15 4 16 16 17 18 19 18 19 19 10 20 20 89.0097 115.0877 140.8377 104.0747 105.742 108.7427 110.2908 127.8572 121.852 112.9496 126.0316 121.0187 116.2173 122.0003 121.7824 112.6622 135.5835 111.7543 117.6965 121.1373 121.1662 122.2032 118.4513 119.3455 109.6863 124.4524 125.8612 111.2191 111.2193 110.5842 107.5737 108.052 108.052 121.0122 119.3913 119.5965 -DE/DX = 0.0001|-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 = 0.0001|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 8 8 11 11 5 5 11 11 5 5 8 8 8 4 4 3 3 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 5 10 10 10 6 6 14 14 7 7 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 8 8 5 5 5 5 8 8 8 8 11 11 11 11 4 8 8 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 5 9 2 3 6 7 6 7 1 3 1 3 4 16 4 16 11 1 2 2 16 1 9 1 9 10 12 10 12 13 14 13 14 13 15 13 15 17 18 19 17 18 19 10 20 10 20 9 20 9 -0.0006 180.0001 0.0011 -179.9977 0.001 -180.0001 179.998 -0.0031 -0.0014 179.9977 -179.9995 -0.0004 180.0052 0.003 0.0024 -179.9998 0.0032 -180.0028 -0.0017 -0.0035 -180.0013 -0.0001 179.9993 180.0009 0.0003 -179.999 0.0012 -0.0001 -180.0 -180.0009 -0.0009 -0.0002 179.9998 0.0 179.9999 179.9998 -0.0002 -59.9393 59.9412 -179.999 120.0609 -120.0586 0.0012 0.0 -180.0 -180.0 0.0 0.0001 -179.9999 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0165785280 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7539,1.9998,-.0001;.849,-.5799,-.0002;2.9042,.1931,0;2.9388,-1.1677,0;-.5194,-.3118,-.0001;-.7384,1.0674,-.0001;-1.571,-1.2228,0;1.6503,.5187,-.0001;-2.0211,1.5876,-.0001;-2.8523,-.6811,.0001;1.7219,-1.6243,-.0001;-1.3447,-2.7012,.0003;-3.0775,.6919,0;-2.1936,2.6556,0;-3.6994,-1.3556,.0002;1.4401,-2.6633,-.0003;-.786,-3.0253,-.8802;-.7862,-3.0249,.881;-2.294,-3.2342,.0003;-4.0924,1.0667,0; 0.000000 2.581387 0.000000 2.808511 2.195716 0.000000 3.847960 2.170883 1.361275 0.000000 2.639091 1.394446 3.460636 3.562558 0.000000 1.759623 2.287697 3.746064 4.303237 1.396534 0.000000 3.973641 2.503962 4.693819 4.510133 1.391266 2.436830 0.000000 1.731186 1.359777 1.295463 2.122346 2.323267 2.450940 3.661920 0.000000 2.805456 3.596640 5.118920 5.673873 2.421382 1.384176 2.846217 3.823870 0.000000 4.493496 3.702691 5.822467 5.811493 2.361909 2.743302 1.391079 4.659715 2.416182 0.000000 3.751110 1.361136 2.168147 1.299767 2.597292 3.646697 3.317254 2.144233 4.932190 4.670382 0.000000 5.148145 3.051674 5.141059 4.549767 2.527897 3.817087 1.495646 4.397546 4.341839 2.520611 3.250209 0.000000 4.048494 4.127383 6.002476 6.297183 2.747992 2.369058 2.436319 4.731014 1.385029 1.391362 5.329079 3.809955 0.000000 3.019568 4.441403 5.661386 6.399964 3.407169 2.154057 3.928074 4.397944 1.081857 3.401144 5.800753 5.423690 2.153521 0.000000 5.575845 4.614098 6.782752 6.640861 3.346890 3.825994 2.132545 5.668547 3.388064 1.082828 5.427927 2.712036 2.139828 4.284546 0.000000 4.713295 2.165658 3.209805 2.117318 3.060885 4.320207 3.337908 3.188993 5.481819 4.727936 1.076555 2.785067 5.627272 6.441644 5.303234 0.000000 5.328909 3.070498 4.975024 4.254399 2.865044 4.186541 2.154057 4.389835 4.855826 3.246432 3.004488 1.091953 4.454564 5.918520 3.471387 2.420923 0.000000 5.328762 3.070634 4.975019 4.254530 2.865027 4.186394 2.154005 4.389815 4.855609 3.246261 3.004758 1.091956 4.454345 5.918271 3.471212 2.421490 1.761133 0.000000 6.056725 4.113875 6.226346 5.626042 3.418963 4.574244 2.137421 5.444445 4.829544 2.613434 4.326525 1.088635 4.003537 5.890709 2.346166 3.777428 1.758609 1.758611 0.000000 4.935310 5.208573 7.050935 7.377732 3.829730 3.353997 3.405797 5.768820 2.135786 2.143104 6.406846 4.663381 1.081896 2.475928 2.453982 6.672458 5.333994 5.333755 4.661815 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8289,-2.0404,-.0001;-.9069,.5398,-.0002;-2.9671,-.2195,.0001;-2.9927,1.1416,0;.4598,.2627,-.0001;.6696,-1.118,-.0001;1.5174,1.1666,.0001;-1.7155,-.5534,-.0001;1.9488,-1.6468,0;2.795,.6164,.0001;-1.7727,1.59,-.0001;1.301,2.6465,.0003;3.0111,-.7581,0;2.1141,-2.7159,0;3.6466,1.2852,.0002;-1.484,2.6272,-.0003;.7445,2.9743,-.8801;.7446,2.9739,.881;2.2538,3.1731,.0003;4.0235,-1.1397,0; 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0.000000 2.610263 0.000000 2.837091 2.220053 0.000000 3.897921 2.194490 1.390322 0.000000 2.668448 1.408571 3.497176 3.599866 0.000000 1.785518 2.309253 3.786504 4.351748 1.405514 0.000000 4.010518 2.521365 4.735385 4.546102 1.398409 2.450611 0.000000 1.751969 1.374300 1.307065 2.151155 2.348265 2.479786 3.692717 0.000000 2.835536 3.622987 5.165474 5.727213 2.433375 1.390054 2.859815 3.858794 0.000000 4.534375 3.727988 5.871544 5.856841 2.374483 2.758502 1.398222 4.697928 2.428099 0.000000 3.791358 1.373157 2.195837 1.310614 2.620881 3.679927 3.339873 2.166127 4.969128 4.701143 0.000000 5.187292 3.064064 5.176869 4.571627 2.538808 3.837001 1.503755 4.424729 4.363563 2.535970 3.261100 0.000000 4.086228 4.155580 6.053177 6.349381 2.761609 2.381138 2.447427 4.770405 1.392299 1.397310 5.365241 3.829925 0.000000 3.044628 4.468250 5.707413 6.455693 3.420006 2.159304 3.942973 4.432006 1.083159 3.414211 5.839215 5.446720 2.161634 0.000000 5.618168 4.638532 6.831416 6.682835 3.359908 3.842730 2.139028 5.706788 3.402164 1.084340 5.455924 2.726262 2.147872 4.300301 0.000000 4.748365 2.171168 3.238721 2.127600 3.073858 4.343036 3.348936 3.208140 5.506893 4.745979 1.075706 2.785641 5.650471 6.468385 5.318708 0.000000 5.354064 3.068681 4.995963 4.261358 2.865336 4.195783 2.156628 4.401822 4.869043 3.258759 3.001820 1.094635 4.469268 5.932712 3.486626 2.413441 0.000000 5.354090 3.068720 4.995989 4.261365 2.865350 4.195793 2.156630 4.401855 4.869043 3.258748 3.001856 1.094635 4.469259 5.932712 3.486608 2.413479 1.766357 0.000000 6.099459 4.129237 6.264665 5.648635 3.432051 4.596366 2.145787 5.474965 4.853357 2.629022 4.338522 1.090761 4.024882 5.916216 2.361762 3.778340 1.768608 1.768607 0.000000 4.973261 5.238722 7.103483 7.432017 3.845306 3.367134 3.418821 5.809990 2.143452 2.150150 6.444812 4.685703 1.083843 2.484838 2.464018 6.697267 5.352378 5.352364 4.686124 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8339,-2.0657,-.0002;-.9126,.5434,0;-2.9947,-.2271,-.0001;-3.0178,1.163,0;.4679,.2636,0;.6838,-1.1252,0;1.5283,1.1753,.0001;-1.7309,-.5608,-.0001;1.971,-1.65,0;2.8144,.6269,.0002;-1.7839,1.6047,0;1.3011,2.6618,.0002;3.0356,-.7528,.0001;2.1396,-2.72,-.0001;3.6636,1.3012,.0002;-1.4844,2.6379,.0001;.736,2.9763,-.8829;.736,2.9762,.8834;2.2526,3.1952,.0003;4.0509,-1.1322,.0001; 1.2526826 0.7078976 0.4535768 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 336 RedAO= T EigKep= 2.05D-06 NBF= 336 NBsUse= 334 1.00D-06 EigRej= 4.70D-07 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 20 MxSgA2= 20. 1 3.51483072e+00 6.21331847e-01 -5.40518926e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.003639298 0.014226669 -0.000000601 -0.005574742 -0.005030700 0.000006692 0.015434969 0.014486331 0.000000846 0.015785600 -0.014188425 -0.000002247 -0.003676860 -0.002369428 -0.000002770 -0.003917578 0.002507101 -0.000002009 -0.000493951 -0.002861293 0.000001670 -0.002347170 0.008273629 -0.000000385 -0.001814175 0.004861172 0.000000621 -0.004590159 -0.002623258 -0.000000312 -0.005987059 -0.015808246 -0.000002540 -0.000549396 -0.004381929 0.000000152 -0.004681220 0.001567296 -0.000001067 0.000103925 0.001096316 -0.000000324 -0.000766746 -0.000857350 0.000000181 -0.000379321 0.000851988 0.000003358 0.001430611 0.000161580 -0.001461892 0.001432602 0.000160913 0.001459840 -0.001684924 -0.000533015 -0.000000135 -0.001363705 0.000460649 0.000000922 0.015808246 0.005315525 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -909.783510122869 -909.783511422782 -0.000001299913 -909.783511306405 0.000000116377 -909.783511516241 -0.000000209836 -909.783511521093 -0.000000004851 -909.783511521772 -0.000000000680 -909.783511521856 -0.000000000084 -909.783511521892 -0.000000000036 -909.783511522 8 9.070651773782e+02 -3.825693163770e+03 1.163534546490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246477033 LenY= 4246354791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12063.300S 2022-12-20T17:35:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.268312 0.201604 -0.221124 -0.216541 0.131519 0.621058 0.359031 0.156602 -0.510173 -0.356532 0.027255 -0.693191 -0.451165 0.172379 0.156814 0.194229 0.181014 0.181032 0.167652 0.166849 -0.00000 -88.90046 -14.40925 -14.34472 -14.34170 -10.27658 -10.24838 -10.24572 -10.23367 -10.20738 -10.19404 -10.18782 -10.18507 -10.17297 -7.98617 -5.94979 -5.94626 -5.94038 -1.09114 -0.97045 -0.88109 -0.85953 -0.80811 -0.78106 -0.75159 -0.70836 -0.66131 -0.63716 -0.60826 -0.59179 -0.55340 -0.50560 -0.49902 -0.48906 -0.47319 -0.45052 -0.43654 -0.43156 -0.40135 -0.40111 -0.39563 -0.37170 -0.36153 -0.34562 -0.33764 -0.33658 -0.28901 -0.28203 -0.25413 -0.23809 -0.03915 -0.02943 -0.01789 0.00129 0.00915 0.01079 0.01748 0.02221 0.03169 0.03799 0.04138 0.04605 0.06363 0.06492 0.06898 0.07007 0.07062 0.08083 0.08470 0.09047 0.09718 0.10369 0.10513 0.11929 0.12165 0.12882 0.13198 0.14209 0.14339 0.14863 0.15117 0.15286 0.16316 0.16592 0.16749 0.17381 0.17880 0.18854 0.19151 0.19808 0.20158 0.20376 0.20823 0.21026 0.21140 0.21615 0.22002 0.22388 0.23403 0.24032 0.24141 0.24739 0.25059 0.25275 0.25623 0.26116 0.26443 0.27097 0.27950 0.28261 0.28852 0.29642 0.29949 0.31687 0.32122 0.33418 0.33472 0.34087 0.34549 0.35957 0.37109 0.37466 0.39585 0.40035 0.41550 0.43306 0.44107 0.45386 0.46371 0.49380 0.52023 0.52659 0.53135 0.53299 0.53680 0.55142 0.55494 0.56976 0.58071 0.58633 0.60023 0.60819 0.61470 0.62682 0.63553 0.64727 0.65387 0.67423 0.68382 0.69101 0.69156 0.70620 0.71189 0.73566 0.74092 0.76173 0.76585 0.77026 0.79394 0.80427 0.80998 0.82157 0.83793 0.85245 0.86379 0.86833 0.86892 0.87527 0.88739 0.89535 0.91366 0.91710 0.92565 0.93938 0.94475 0.95085 0.95988 0.96608 0.98552 0.98637 1.02207 1.02743 1.04377 1.04676 1.06146 1.07251 1.08036 1.10596 1.14547 1.16160 1.17660 1.21603 1.23557 1.25290 1.27702 1.28415 1.34981 1.35422 1.37037 1.37113 1.45429 1.46544 1.48327 1.48766 1.49020 1.50076 1.51171 1.54802 1.56077 1.56210 1.58901 1.59217 1.61377 1.64452 1.65741 1.66311 1.68178 1.70826 1.72290 1.73611 1.74162 1.76977 1.77471 1.79027 1.79830 1.81631 1.83868 1.85534 1.86933 1.89874 1.89955 1.90744 1.92571 1.93969 1.95116 1.98665 1.99958 2.00538 2.03220 2.06488 2.08659 2.13689 2.17668 2.17875 2.19757 2.20602 2.22861 2.24953 2.27711 2.31907 2.31915 2.36127 2.36214 2.39136 2.42773 2.44836 2.45181 2.48553 2.50581 2.53080 2.55348 2.57176 2.60212 2.60696 2.63828 2.65269 2.67849 2.69937 2.72657 2.73756 2.74201 2.75160 2.77360 2.77935 2.79446 2.80914 2.81745 2.83614 2.85144 2.86586 2.86600 2.92551 2.95126 2.98478 3.01974 3.05375 3.07996 3.10294 3.13636 3.19037 3.19790 3.25121 3.34579 3.37840 3.38471 3.49515 3.50651 3.55530 3.66841 3.70767 3.74939 3.77924 3.78940 3.80103 3.85364 3.85603 3.95280 3.97730 4.01877 4.10025 4.11308 4.33167 4.48374 4.52837 4.81811 4.82651 5.12112 5.43105 7.97367 17.27312 17.48405 17.55083 23.54221 23.81782 23.89967 23.91994 23.93484 23.96123 24.03668 24.07897 24.16703 35.48973 35.56608 35.65579 189.14117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.275692 0.200682 -0.219130 -0.219780 0.112906 0.610798 0.368090 0.138763 -0.487732 -0.365795 0.038163 -0.695351 -0.439195 0.174495 0.159329 0.197768 0.181756 0.181760 0.169142 0.169020 -0.00000 3.57240989e+00 6.40613636e-01 1.20469536e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0802 1.6283 0.0003 9.2250 -102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009 -16.2445 15.9247 0.3198 1.5962 0.0000 0.0009 148.3261 12.7042 -0.0000 21.1865 -14.8315 0.0034 -5.7109 3.6966 0.0008 0.0015 -2256.9650 -1069.8898 -105.6240 59.6642 -0.0309 -9.5216 -0.0299 -0.0369 -0.0397 -517.0909 -378.3578 -222.5261 -0.0101 -0.0103 2.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -909.7835115 8.606E-9 7.058E-5 -12.0874462,11.8496695,0.2377767,1.0808055,-0.000017,-0.0006874 C01 [X(C9H7N3S1)] -3.5695393 -0.6564201 0.0001205 -0.000069121 -0.000199409 0.000000047 -0.000239146 0.000112802 -0.000001494 -0.000154082 0.000056332 0.000005383 -0.000028590 -0.000095835 -0.000009360 0.000113164 -0.000094339 -0.000002307 0.000125151 0.000151887 -0.000000538 0.000012191 -0.000051685 0.000000548 0.000161346 -0.000026057 -0.000000333 0.000016080 0.000027694 0.000000098 -0.000018828 -0.000017809 0.000000188 0.000150927 0.000090976 0.000006934 -0.000014723 0.000139786 -0.000000182 -0.000042752 -0.000004090 0.000000134 0.000001537 0.000003072 0.000000043 -0.000007387 0.000000538 0.000000046 0.000012854 -0.000000143 0.000000614 -0.000005125 -0.000028738 0.000000956 -0.000004656 -0.000028224 -0.000000735 -0.000008978 -0.000032434 -0.000000013 0.000000137 -0.000004323 -0.000000028 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization tricyclazole CONF1 octanol EM64L-G16RevC.01 54 C1[X(C9H7N3S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; Optimization tricyclazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/I/tricyclazole/gaussian/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 4 5 5 6 7 7 9 9 10 10 11 12 12 12 13 6 8 5 8 11 4 8 11 6 7 9 10 12 13 14 13 15 16 17 18 19 20 1.7855 1.752 1.4086 1.3743 1.3732 1.3903 1.3071 1.3106 1.4055 1.3984 1.3901 1.3982 1.5038 1.3923 1.0832 1.3973 1.0843 1.0757 1.0946 1.0946 1.0908 1.0838 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 6 5 5 8 4 3 2 2 6 1 1 5 5 5 10 1 1 2 6 6 13 7 7 13 2 2 4 7 7 7 17 17 18 9 9 10 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 8 11 11 8 11 6 7 7 5 9 9 10 12 12 2 3 3 13 14 14 13 15 15 4 16 16 17 18 19 18 19 19 10 20 20 89.0097 115.0877 140.8377 104.0747 105.742 108.7427 110.2908 127.8572 121.852 112.9496 126.0316 121.0187 116.2173 122.0003 121.7824 112.6622 135.5835 111.7543 117.6965 121.1373 121.1662 122.2032 118.4513 119.3455 109.6863 124.4524 125.8612 111.2191 111.2193 110.5842 107.5737 108.052 108.052 121.0122 119.3913 119.5965 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 8 8 6 6 8 8 11 11 5 5 11 11 5 5 8 8 8 4 4 3 3 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 5 10 10 10 6 6 14 14 7 7 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 8 8 5 5 5 5 8 8 8 8 11 11 11 11 4 8 8 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 9 2 3 6 7 6 7 1 3 1 3 4 16 4 16 11 1 2 2 16 1 9 1 9 10 12 10 12 13 14 13 14 13 15 13 15 17 18 19 17 18 19 10 20 10 20 9 20 9 20 -0.0006 -179.9999 0.0011 -179.9977 0.001 179.9999 179.998 -0.0031 -0.0014 179.9977 -179.9995 -0.0004 -179.9948 0.003 0.0024 -179.9998 0.0032 179.9972 -0.0017 -0.0035 179.9987 -0.0001 179.9993 -179.9991 0.0003 -179.999 0.0012 -0.0001 -180.0 179.9991 -0.0009 -0.0002 179.9998 0.0 179.9999 179.9998 -0.0002 -59.9393 59.9412 -179.999 120.0609 -120.0586 0.0012 0.0 180.0 -180.0 0.0 0.0001 -179.9999 -179.9999 0.0001 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. 0.00324 0.00578 0.01271 0.01497 0.01588 0.01720 0.01920 0.02050 0.02226 0.02287 0.02481 0.02666 0.02804 0.04149 0.05698 0.05907 0.06200 0.10984 0.11096 0.11967 0.12165 0.12362 0.14583 0.14757 0.15354 0.16072 0.18254 0.19088 0.19272 0.19502 0.21588 0.22526 0.24851 0.25706 0.27939 0.31379 0.32945 0.33239 0.33705 0.34382 0.34903 0.35755 0.35825 0.35978 0.37930 0.39795 0.41897 0.43374 0.44618 0.45629 0.47910 0.49111 0.55365 0.58654 Angle between quadratic step and forces= 24.62 degrees. 1 2 0.00016340 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.37414 3.31074 2.66181 2.59705 2.59489 2.62733 2.46999 2.47670 2.65604 2.64261 2.62682 2.64226 2.84169 2.63106 2.04687 2.64053 2.04911 2.03279 2.06856 2.06856 2.06124 2.04817 1.55351 2.00866 2.45808 1.81645 1.84555 1.89792 1.92494 2.23153 2.12672 1.97134 2.19967 2.11218 2.02837 2.12931 2.12550 1.96633 2.36638 1.95048 2.05419 2.11424 2.11475 2.13285 2.06736 2.08297 1.91439 2.17210 2.19669 1.94114 1.94114 1.93006 1.87751 1.88586 1.88586 2.11206 2.08377 2.08735 -0.00001 -3.14159 0.00002 -3.14155 0.00002 3.14159 3.14156 -0.00005 -0.00003 3.14155 -3.14158 -0.00001 -3.14150 0.00005 0.00004 -3.14159 0.00006 3.14154 -0.00003 -0.00006 3.14157 -0.00000 3.14158 -3.14158 0.00000 -3.14157 0.00002 -0.00000 -3.14159 3.14158 -0.00002 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00000 -1.04614 1.04617 -3.14158 2.09546 -2.09542 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00014 -0.00010 -0.00007 -0.00002 0.00006 0.00001 -0.00013 -0.00008 0.00006 0.00004 0.00003 0.00002 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00005 0.00005 0.00005 -0.00010 0.00003 -0.00005 -0.00004 0.00005 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00004 -0.00005 -0.00002 0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00006 -0.00002 -0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00076 -0.00038 -0.00033 0.00006 0.00022 0.00021 -0.00034 -0.00023 0.00025 0.00002 0.00007 0.00006 -0.00025 0.00011 0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00008 -0.00001 0.00027 0.00016 0.00018 -0.00035 -0.00000 -0.00016 -0.00013 0.00014 -0.00001 -0.00005 0.00014 -0.00009 0.00005 0.00001 -0.00006 -0.00025 -0.00001 0.00026 0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00025 -0.00011 -0.00014 0.00025 0.00024 0.00021 -0.00023 -0.00026 -0.00025 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00008 -0.00004 -0.00004 -0.00000 -0.00005 0.00005 0.00003 0.00006 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00004 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00076 -0.00038 -0.00033 0.00006 0.00022 0.00021 -0.00034 -0.00023 0.00025 0.00002 0.00007 0.00006 -0.00025 0.00011 0.00001 0.00002 0.00001 0.00001 0.00004 0.00004 0.00008 -0.00001 0.00027 0.00016 0.00018 -0.00035 -0.00000 -0.00016 -0.00013 0.00014 -0.00001 -0.00005 0.00014 -0.00009 0.00005 0.00001 -0.00006 -0.00025 -0.00001 0.00026 0.00006 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00025 -0.00011 -0.00014 0.00025 0.00024 0.00021 -0.00023 -0.00026 -0.00025 -0.00000 0.00004 -0.00004 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00008 -0.00004 -0.00004 -0.00000 -0.00005 0.00005 0.00003 0.00006 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00004 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 3.37338 3.31036 2.66148 2.59711 2.59511 2.62754 2.46965 2.47647 2.65629 2.64263 2.62689 2.64231 2.84143 2.63117 2.04689 2.64056 2.04912 2.03280 2.06860 2.06860 2.06132 2.04816 1.55379 2.00882 2.45826 1.81610 1.84554 1.89776 1.92480 2.23167 2.12671 1.97129 2.19980 2.11209 2.02842 2.12932 2.12544 1.96607 2.36637 1.95074 2.05425 2.11422 2.11472 2.13284 2.06738 2.08297 1.91464 2.17200 2.19655 1.94139 1.94139 1.93027 1.87729 1.88561 1.88561 2.11206 2.08381 2.08731 -0.00000 3.14159 0.00000 -3.14159 0.00001 -3.14158 3.14159 -0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 -0.00000 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 -0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00001 -3.14158 3.14159 -0.00000 -0.00000 3.14159 -0.00001 3.14159 3.14158 -0.00001 -1.04619 1.04617 3.14158 2.09541 -2.09542 -0.00000 0.00001 -3.14159 -3.14159 0.00001 -0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000033 0.000738 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.369695e-07 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 1 1 2 2 2 3 3 4 5 5 6 7 7 9 9 10 10 11 12 12 12 13 6 8 5 8 11 4 8 11 6 7 9 10 12 13 14 13 15 16 17 18 19 20 1.7855 1.752 1.4086 1.3743 1.3732 1.3903 1.3071 1.3106 1.4055 1.3984 1.3901 1.3982 1.5038 1.3923 1.0832 1.3973 1.0843 1.0757 1.0946 1.0946 1.0908 1.0838 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 6 5 5 8 4 3 2 2 6 1 1 5 5 5 10 1 1 2 6 6 13 7 7 13 2 2 4 7 7 7 17 17 18 9 9 10 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 8 11 11 8 11 6 7 7 5 9 9 10 12 12 2 3 3 13 14 14 13 15 15 4 16 16 17 18 19 18 19 19 10 20 20 89.0097 115.0877 140.8377 104.0747 105.742 108.7427 110.2908 127.8572 121.852 112.9496 126.0316 121.0187 116.2173 122.0003 121.7824 112.6622 135.5835 111.7543 117.6965 121.1373 121.1662 122.2032 118.4513 119.3455 109.6863 124.4524 125.8612 111.2191 111.2193 110.5842 107.5737 108.052 108.052 121.0122 119.3913 119.5965 -DE/DX = 0.0001|-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 = 0.0001|-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|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 8 8 11 11 5 5 11 11 5 5 8 8 8 4 4 3 3 2 2 7 7 2 2 6 6 1 1 5 5 5 5 12 12 5 5 5 10 10 10 6 6 14 14 7 7 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 8 8 5 5 5 5 8 8 8 8 11 11 11 11 4 8 8 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 5 9 2 3 6 7 6 7 1 3 1 3 4 16 4 16 11 1 2 2 16 1 9 1 9 10 12 10 12 13 14 13 14 13 15 13 15 17 18 19 17 18 19 10 20 10 20 9 20 9 -0.0006 180.0001 0.0011 -179.9977 0.001 -180.0001 179.998 -0.0031 -0.0014 179.9977 -179.9995 -0.0004 -179.9948 0.003 0.0024 -179.9998 0.0032 179.9972 -0.0017 -0.0035 179.9987 -0.0001 179.9993 180.0009 0.0003 -179.999 0.0012 -0.0001 -180.0 179.9991 -0.0009 -0.0002 179.9998 0.0 179.9999 179.9998 -0.0002 -59.9393 59.9412 180.001 120.0609 -120.0586 0.0012 0.0 -180.0 -180.0 0.0 0.0001 -179.9999 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 349 A 336 A 336 538 349 49 49 845.3287687562 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0166187772 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.610263 0.000000 2.837091 2.220053 0.000000 3.897921 2.194490 1.390322 0.000000 2.668448 1.408571 3.497176 3.599866 0.000000 1.785518 2.309253 3.786504 4.351748 1.405514 0.000000 4.010518 2.521365 4.735385 4.546102 1.398409 2.450611 0.000000 1.751969 1.374300 1.307065 2.151155 2.348265 2.479786 3.692717 0.000000 2.835536 3.622987 5.165474 5.727213 2.433375 1.390054 2.859815 3.858794 0.000000 4.534375 3.727988 5.871544 5.856841 2.374483 2.758502 1.398222 4.697928 2.428099 0.000000 3.791358 1.373157 2.195837 1.310614 2.620881 3.679927 3.339873 2.166127 4.969128 4.701143 0.000000 5.187292 3.064064 5.176869 4.571627 2.538808 3.837001 1.503755 4.424729 4.363563 2.535970 3.261100 0.000000 4.086228 4.155580 6.053177 6.349381 2.761609 2.381138 2.447427 4.770405 1.392299 1.397310 5.365241 3.829925 0.000000 3.044628 4.468250 5.707413 6.455693 3.420006 2.159304 3.942973 4.432006 1.083159 3.414211 5.839215 5.446720 2.161634 0.000000 5.618168 4.638532 6.831416 6.682835 3.359908 3.842730 2.139028 5.706788 3.402164 1.084340 5.455924 2.726262 2.147872 4.300301 0.000000 4.748365 2.171168 3.238721 2.127600 3.073858 4.343036 3.348936 3.208140 5.506893 4.745979 1.075706 2.785641 5.650471 6.468385 5.318708 0.000000 5.354064 3.068681 4.995963 4.261358 2.865336 4.195783 2.156628 4.401822 4.869043 3.258759 3.001820 1.094635 4.469268 5.932712 3.486626 2.413441 0.000000 5.354090 3.068720 4.995989 4.261365 2.865350 4.195793 2.156630 4.401855 4.869043 3.258748 3.001856 1.094635 4.469259 5.932712 3.486608 2.413479 1.766357 0.000000 6.099459 4.129237 6.264665 5.648635 3.432051 4.596366 2.145787 5.474965 4.853357 2.629022 4.338522 1.090761 4.024882 5.916216 2.361762 3.778340 1.768608 1.768607 0.000000 4.973261 5.238722 7.103483 7.432017 3.845306 3.367134 3.418821 5.809990 2.143452 2.150150 6.444812 4.685703 1.083843 2.484838 2.464018 6.697267 5.352378 5.352364 4.686124 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8339,-2.0657,-.0002;-.9126,.5434,0;-2.9947,-.2271,-.0001;-3.0178,1.163,0;.4679,.2636,0;.6838,-1.1252,0;1.5283,1.1753,.0001;-1.7309,-.5608,-.0001;1.971,-1.65,0;2.8144,.6269,.0002;-1.7839,1.6047,0;1.3011,2.6618,.0002;3.0356,-.7528,.0001;2.1396,-2.72,-.0001;3.6636,1.3012,.0002;-1.4844,2.6379,.0001;.736,2.9763,-.8829;.736,2.9762,.8834;2.2526,3.1952,.0003;4.0509,-1.1322,.0001; 1.2526826 0.7078976 0.4535768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 336 RedAO= T EigKep= 2.05D-06 NBF= 336 NBsUse= 334 1.00D-06 EigRej= 4.70D-07 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -909.783511521891 -909.783511522 1 9.070651785916e+02 -3.825693171508e+03 1.163534553015e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246477033 LenY= 4246354791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6157 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1630411210. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 2.22D-14 1.59D-09 XBig12= 2.39D+02 9.00D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 2.22D-14 1.59D-09 XBig12= 5.12D+01 1.38D+00. 60 vectors produced by pass 2 Test12= 2.22D-14 1.59D-09 XBig12= 5.61D-01 7.97D-02. 60 vectors produced by pass 3 Test12= 2.22D-14 1.59D-09 XBig12= 4.47D-03 7.13D-03. 60 vectors produced by pass 4 Test12= 2.22D-14 1.59D-09 XBig12= 1.37D-05 3.60D-04. 55 vectors produced by pass 5 Test12= 2.22D-14 1.59D-09 XBig12= 3.11D-08 2.35D-05. 29 vectors produced by pass 6 Test12= 2.22D-14 1.59D-09 XBig12= 5.07D-11 9.04D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.59D-09 XBig12= 6.59D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.34D-15 Solved reduced A of dimension 387 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.269 -8.429 218.276 0.005 0.008 103.760 295.615 -6.891 262.451 0.005 0.009 123.370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13636.700S 2022-12-20T17:46:35.000 -88.90046 -14.40925 -14.34472 -14.34170 -10.27658 -10.24838 -10.24572 -10.23367 -10.20738 -10.19404 -10.18782 -10.18507 -10.17297 -7.98617 -5.94979 -5.94626 -5.94038 -1.09114 -0.97045 -0.88109 -0.85953 -0.80811 -0.78106 -0.75159 -0.70836 -0.66131 -0.63716 -0.60826 -0.59179 -0.55340 -0.50560 -0.49902 -0.48906 -0.47319 -0.45052 -0.43654 -0.43156 -0.40135 -0.40111 -0.39563 -0.37170 -0.36153 -0.34562 -0.33764 -0.33658 -0.28901 -0.28203 -0.25413 -0.23809 -0.03915 -0.02943 -0.01789 0.00129 0.00915 0.01079 0.01748 0.02221 0.03169 0.03799 0.04138 0.04605 0.06363 0.06492 0.06898 0.07007 0.07062 0.08083 0.08470 0.09047 0.09718 0.10369 0.10513 0.11929 0.12165 0.12882 0.13198 0.14209 0.14339 0.14863 0.15117 0.15286 0.16316 0.16592 0.16749 0.17381 0.17880 0.18854 0.19151 0.19808 0.20158 0.20376 0.20823 0.21026 0.21140 0.21615 0.22002 0.22388 0.23403 0.24032 0.24141 0.24739 0.25059 0.25275 0.25623 0.26116 0.26443 0.27097 0.27950 0.28261 0.28852 0.29642 0.29949 0.31687 0.32122 0.33418 0.33472 0.34087 0.34549 0.35957 0.37109 0.37466 0.39585 0.40035 0.41550 0.43306 0.44107 0.45386 0.46371 0.49380 0.52023 0.52659 0.53135 0.53299 0.53680 0.55142 0.55494 0.56976 0.58071 0.58633 0.60023 0.60819 0.61470 0.62682 0.63553 0.64727 0.65387 0.67423 0.68382 0.69101 0.69156 0.70620 0.71189 0.73566 0.74092 0.76173 0.76585 0.77026 0.79394 0.80427 0.80998 0.82157 0.83793 0.85245 0.86379 0.86833 0.86892 0.87527 0.88739 0.89535 0.91366 0.91710 0.92565 0.93938 0.94475 0.95085 0.95988 0.96608 0.98552 0.98637 1.02207 1.02743 1.04377 1.04675 1.06146 1.07251 1.08036 1.10596 1.14547 1.16160 1.17660 1.21602 1.23557 1.25290 1.27702 1.28415 1.34981 1.35422 1.37037 1.37113 1.45429 1.46544 1.48327 1.48766 1.49020 1.50076 1.51171 1.54802 1.56077 1.56210 1.58901 1.59217 1.61377 1.64452 1.65741 1.66311 1.68178 1.70826 1.72290 1.73611 1.74162 1.76977 1.77471 1.79027 1.79830 1.81631 1.83868 1.85534 1.86933 1.89874 1.89955 1.90744 1.92571 1.93969 1.95116 1.98665 1.99958 2.00538 2.03220 2.06488 2.08659 2.13689 2.17668 2.17875 2.19757 2.20602 2.22861 2.24953 2.27711 2.31907 2.31915 2.36127 2.36214 2.39136 2.42773 2.44836 2.45181 2.48553 2.50581 2.53080 2.55348 2.57176 2.60212 2.60696 2.63828 2.65269 2.67849 2.69937 2.72657 2.73756 2.74201 2.75160 2.77360 2.77935 2.79446 2.80914 2.81745 2.83614 2.85144 2.86586 2.86600 2.92551 2.95126 2.98478 3.01974 3.05375 3.07996 3.10294 3.13636 3.19037 3.19790 3.25121 3.34579 3.37840 3.38471 3.49515 3.50651 3.55530 3.66841 3.70767 3.74939 3.77924 3.78940 3.80103 3.85364 3.85603 3.95280 3.97730 4.01877 4.10025 4.11308 4.33167 4.48374 4.52837 4.81811 4.82651 5.12112 5.43105 7.97367 17.27312 17.48405 17.55083 23.54221 23.81782 23.89967 23.91994 23.93484 23.96123 24.03668 24.07897 24.16703 35.48973 35.56608 35.65579 189.14117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.275692 0.200682 -0.219129 -0.219781 0.112906 0.610798 0.368090 0.138762 -0.487732 -0.365795 0.038164 -0.695351 -0.439195 0.174495 0.159329 0.197768 0.181756 0.181760 0.169142 0.169020 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N C C C C C C C C C -0.275692 0.200682 -0.219129 -0.219781 0.112906 0.610798 0.368090 0.138762 -0.313236 -0.206466 0.235932 -0.162692 -0.270174 -0.00000 3.57241022e+00 6.40614844e-01 1.20461346e-04 2.59269143e+02 -8.42887187e+00 2.18275898e+02 4.77755098e-03 7.72013712e-03 1.03760144e+02 -26.3140 -22.3156 -13.1238 -0.0021 -0.0012 0.0016 80.6167 134.4291 210.5571 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.1366 134.2283 210.4780 232.4105 252.0730 271.0734 301.3615 335.1123 421.7700 449.5108 506.5998 531.0228 537.6044 555.7232 590.1233 651.6600 684.2124 716.7858 730.0909 773.2046 820.7704 879.9636 907.3004 971.4363 988.4563 1009.0912 1015.2857 1025.9334 1061.7761 1101.6963 1165.5133 1183.0288 1205.3629 1256.3192 1283.6371 1332.2145 1337.6503 1390.6771 1412.9111 1445.2845 1479.3853 1479.6506 1496.0948 1504.9498 1523.2793 1614.5148 1631.0731 3024.4678 3077.0936 3114.9737 3174.2951 3185.2426 3196.7741 3299.9917 4.6539 5.2821 3.2910 5.0012 4.6786 1.2560 4.7838 3.9192 7.0871 13.4246 3.7531 7.5960 4.0636 5.8380 6.2516 5.3959 8.6863 5.7416 7.4063 1.2360 1.3254 4.7767 1.3203 8.4606 1.3124 5.7474 9.8371 1.7185 1.5049 1.9313 2.7828 1.4809 2.6140 2.1501 1.9192 4.7819 5.3288 3.9675 1.2789 3.5266 4.0604 1.0406 1.4167 2.2473 4.8853 6.2474 7.1529 1.0382 1.1012 1.1009 1.0882 1.0920 1.0976 1.1003 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0.112901e+01 0.052698 0.121342 11 0.109499e+01 0.039412 0.090749 12 0.108355e+01 0.034849 0.080243 13 0.108073e+01 0.033716 0.077635 14 0.107347e+01 0.030791 0.070899 15 0.106154e+01 0.025937 0.059723 0.100000e+01 0.000000 0.000000 0.102158e+09 8.009271 18.442028 0.136847e+07 6.136237 14.129208 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0802 1.6283 0.0003 9.2250 -102.2334 -70.0641 -85.6690 1.5962 0.0000 0.0009 -16.2445 15.9247 0.3198 1.5962 0.0000 0.0009 148.3261 12.7042 -0.0000 21.1865 -14.8315 0.0034 -5.7109 3.6966 0.0008 0.0015 -2256.9649 -1069.8898 -105.6240 59.6642 -0.0309 -9.5216 -0.0299 -0.0369 -0.0397 -517.0909 -378.3578 -222.5261 -0.0101 -0.0103 2.7256 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -909.7835115 5.899E-9 7.058E-5 0.1470814 0.1567931 -909.6267185 -909.6257743 -909.6717214 -12.0874397,11.8496679,0.2377718,1.0808038,-0.000017,-0.0006874 C01 [X(C9H7N3S1)] -3.5695396 -0.6564213 0.0001205 -0.489821 0.0250175 0.0000196 0.1383098 -0.1867212 0.0000164 0.0000091 0.0000195 0.0978583 -1.3913822 -0.0790654 0.0000281 0.1344291 -0.4161311 0.0000365 0.0000044 0.0000467 -0.008416 -0.9553246 0.4080255 -0.0000059 0.1272581 -0.5668411 -0.0000003 0.0000201 0.0000108 -0.3134426 -0.8463666 0.1221407 0.0000178 0.1807817 -0.0370872 -0.0000316 -0.0000346 -0.0000218 -0.3707163 0.866682 -0.0507192 -0.0000238 -0.3098155 -0.2017634 0.0000395 -0.000015 0.0000298 0.1335498 0.6848467 0.4218236 -0.0000702 0.484826 0.0957558 -0.0000343 -0.0000634 -0.0000444 -0.0725621 0.0304238 -0.1042445 0.0000063 -0.0464995 0.4450519 -0.0000285 0.0000052 -0.0000406 -0.0547667 1.2755846 -0.5379925 0.0000063 -0.2742614 0.7080435 -0.0000309 0.0000227 -0.0000191 0.12548 -0.2269217 -0.1307614 0.0000154 -0.1372979 -0.0091664 -0.0000046 0.0000157 -0.0000031 -0.1623555 -0.072794 0.1778638 -0.0000166 0.0243877 -0.1868565 -0.0000019 -0.0000012 -0.0000069 -0.1983828 0.9105909 -0.3218412 0.0000016 -0.3845176 0.1613705 -0.0000029 0.000022 -0.0000176 0.0576672 0.0519565 0.1494215 -0.0000054 0.0439755 -0.0572413 0.0000102 0. 0.0000025 0.0956116 -0.0125823 0.0314997 -0.0000104 0.0716668 0.1213108 -0.000022 -0.0000119 -0.0000182 -0.161059 0.1184389 -0.0214221 0.0000039 0.0271597 -0.0309587 0.0000137 -0.0000034 0.0000283 0.1896928 -0.0088987 -0.088075 0.0000134 -0.1060214 0.0193062 0.0000152 0.0000152 0.000016 0.1810037 0.1279346 -0.015976 -0.0000011 -0.0125871 0.126146 0.0000051 0.0000025 0.0000159 0.2160161 0.0532249 0.0386944 0.0973932 0.0187143 -0.0327668 -0.0136456 0.104292 -0.0509805 -0.0282867 0.0532228 0.0386716 -0.0973919 0.0187067 -0.0327718 0.0136523 -0.1042948 0.0509699 -0.0282787 -0.0898576 -0.134131 0.0000136 -0.0513243 -0.0008146 0.0000093 0.0000087 0.0000107 0.1166775 -0.0789568 0.0710702 0.0000062 0.0521094 0.0821354 0.0000044 0.0000066 0.0000022 0.1847094 259.3429573|-8.2470927|218.2020838|-0.0047433|-0.0077412|103.7601442 -0.000069158 -0.000199349 0.000000047 -0.000239148 0.000112668 -0.000001494 -0.000154004 0.000056361 0.000005383 -0.000028668 -0.000095790 -0.000009358 0.000113111 -0.000094365 -0.000002307 0.000125137 0.000151884 -0.000000538 0.000012167 -0.000051683 0.000000548 0.000161454 -0.000026059 -0.000000333 0.000016077 0.000027717 0.000000098 -0.000018799 -0.000017795 0.000000188 0.000150914 0.000090934 0.000006933 -0.000014733 0.000139787 -0.000000182 -0.000042756 -0.000004100 0.000000134 0.000001539 0.000003072 0.000000043 -0.000007384 0.000000541 0.000000046 0.000012861 -0.000000104 0.000000614 -0.000005125 -0.000028739 0.000000957 -0.000004656 -0.000028225 -0.000000736 -0.000008971 -0.000032430 -0.000000013 0.000000142 -0.000004325 -0.000000028 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; Gaussian 16 20-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C9H7N3S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; oldchk=/home/apulgar/almacen/pesticidas/I/tricyclazole/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tricyclazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 349 A 336 A 336 538 349 49 49 845.3287687562 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0166187772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.610263 0.000000 2.837091 2.220053 0.000000 3.897921 2.194490 1.390322 0.000000 2.668448 1.408571 3.497176 3.599866 0.000000 1.785518 2.309253 3.786504 4.351748 1.405514 0.000000 4.010518 2.521365 4.735385 4.546102 1.398409 2.450611 0.000000 1.751969 1.374300 1.307065 2.151155 2.348265 2.479786 3.692717 0.000000 2.835536 3.622987 5.165474 5.727213 2.433375 1.390054 2.859815 3.858794 0.000000 4.534375 3.727988 5.871544 5.856841 2.374483 2.758502 1.398222 4.697928 2.428099 0.000000 3.791358 1.373157 2.195837 1.310614 2.620881 3.679927 3.339873 2.166127 4.969128 4.701143 0.000000 5.187292 3.064064 5.176869 4.571627 2.538808 3.837001 1.503755 4.424729 4.363563 2.535970 3.261100 0.000000 4.086228 4.155580 6.053177 6.349381 2.761609 2.381138 2.447427 4.770405 1.392299 1.397310 5.365241 3.829925 0.000000 3.044628 4.468250 5.707413 6.455693 3.420006 2.159304 3.942973 4.432006 1.083159 3.414211 5.839215 5.446720 2.161634 0.000000 5.618168 4.638532 6.831416 6.682835 3.359908 3.842730 2.139028 5.706788 3.402164 1.084340 5.455924 2.726262 2.147872 4.300301 0.000000 4.748365 2.171168 3.238721 2.127600 3.073858 4.343036 3.348936 3.208140 5.506893 4.745979 1.075706 2.785641 5.650471 6.468385 5.318708 0.000000 5.354064 3.068681 4.995963 4.261358 2.865336 4.195783 2.156628 4.401822 4.869043 3.258759 3.001820 1.094635 4.469268 5.932712 3.486626 2.413441 0.000000 5.354090 3.068720 4.995989 4.261365 2.865350 4.195793 2.156630 4.401855 4.869043 3.258748 3.001856 1.094635 4.469259 5.932712 3.486608 2.413479 1.766357 0.000000 6.099459 4.129237 6.264665 5.648635 3.432051 4.596366 2.145787 5.474965 4.853357 2.629022 4.338522 1.090761 4.024882 5.916216 2.361762 3.778340 1.768608 1.768607 0.000000 4.973261 5.238722 7.103483 7.432017 3.845306 3.367134 3.418821 5.809990 2.143452 2.150150 6.444812 4.685703 1.083843 2.484838 2.464018 6.697267 5.352378 5.352364 4.686124 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8339,-2.0657,-.0002;-.9126,.5434,0;-2.9947,-.2271,-.0001;-3.0178,1.163,0;.4679,.2636,0;.6838,-1.1252,0;1.5283,1.1753,.0001;-1.7309,-.5608,-.0001;1.971,-1.65,0;2.8144,.6269,.0002;-1.7839,1.6047,0;1.3011,2.6618,.0002;3.0356,-.7528,.0001;2.1396,-2.72,-.0001;3.6636,1.3012,.0002;-1.4844,2.6379,.0001;.736,2.9763,-.8829;.736,2.9762,.8834;2.2526,3.1952,.0003;4.0509,-1.1322,.0001; 1.2526826 0.7078976 0.4535768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 336 RedAO= T EigKep= 2.05D-06 NBF= 336 NBsUse= 334 1.00D-06 EigRej= 4.70D-07 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -909.783511521849 -909.783511521878 -0.000000000029 -909.783511522 2 9.070651778375e+02 -3.825693167547e+03 1.163534549808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246477033 LenY= 4246354791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT658.700S 2022-12-20T17:47:09.000 -88.90046 -14.40925 -14.34472 -14.34170 -10.27658 -10.24838 -10.24572 -10.23367 -10.20738 -10.19404 -10.18782 -10.18507 -10.17297 -7.98617 -5.94979 -5.94626 -5.94038 -1.09114 -0.97045 -0.88109 -0.85953 -0.80811 -0.78106 -0.75159 -0.70836 -0.66131 -0.63716 -0.60826 -0.59179 -0.55340 -0.50560 -0.49902 -0.48906 -0.47319 -0.45052 -0.43654 -0.43156 -0.40135 -0.40111 -0.39563 -0.37170 -0.36153 -0.34562 -0.33764 -0.33658 -0.28901 -0.28203 -0.25413 -0.23809 -0.03915 -0.02943 -0.01789 0.00129 0.00915 0.01079 0.01748 0.02221 0.03169 0.03799 0.04138 0.04605 0.06363 0.06492 0.06898 0.07007 0.07062 0.08083 0.08470 0.09047 0.09718 0.10369 0.10513 0.11929 0.12165 0.12882 0.13198 0.14209 0.14339 0.14863 0.15117 0.15286 0.16316 0.16592 0.16749 0.17381 0.17880 0.18854 0.19151 0.19808 0.20158 0.20376 0.20823 0.21026 0.21140 0.21615 0.22002 0.22388 0.23403 0.24032 0.24141 0.24739 0.25059 0.25275 0.25623 0.26116 0.26443 0.27097 0.27950 0.28261 0.28852 0.29642 0.29949 0.31687 0.32122 0.33418 0.33472 0.34087 0.34549 0.35957 0.37109 0.37466 0.39585 0.40035 0.41550 0.43306 0.44107 0.45386 0.46371 0.49380 0.52023 0.52659 0.53135 0.53299 0.53680 0.55142 0.55494 0.56976 0.58071 0.58633 0.60023 0.60819 0.61470 0.62682 0.63553 0.64727 0.65387 0.67423 0.68382 0.69101 0.69156 0.70620 0.71189 0.73566 0.74092 0.76173 0.76585 0.77026 0.79394 0.80427 0.80998 0.82157 0.83793 0.85245 0.86379 0.86833 0.86892 0.87527 0.88739 0.89535 0.91366 0.91710 0.92565 0.93938 0.94475 0.95085 0.95988 0.96608 0.98552 0.98637 1.02207 1.02743 1.04377 1.04676 1.06146 1.07251 1.08036 1.10596 1.14547 1.16160 1.17660 1.21602 1.23557 1.25290 1.27702 1.28415 1.34981 1.35422 1.37037 1.37113 1.45429 1.46544 1.48327 1.48766 1.49020 1.50076 1.51171 1.54802 1.56077 1.56210 1.58901 1.59217 1.61377 1.64452 1.65741 1.66311 1.68178 1.70826 1.72290 1.73611 1.74162 1.76977 1.77471 1.79027 1.79830 1.81631 1.83868 1.85534 1.86933 1.89874 1.89955 1.90744 1.92571 1.93969 1.95116 1.98665 1.99958 2.00538 2.03220 2.06488 2.08659 2.13689 2.17668 2.17875 2.19757 2.20602 2.22861 2.24953 2.27711 2.31907 2.31915 2.36127 2.36214 2.39136 2.42773 2.44836 2.45181 2.48553 2.50581 2.53080 2.55348 2.57176 2.60212 2.60696 2.63828 2.65269 2.67849 2.69937 2.72657 2.73756 2.74201 2.75160 2.77360 2.77935 2.79446 2.80914 2.81745 2.83614 2.85144 2.86586 2.86600 2.92551 2.95126 2.98478 3.01974 3.05375 3.07996 3.10294 3.13636 3.19037 3.19790 3.25121 3.34579 3.37840 3.38471 3.49515 3.50651 3.55530 3.66841 3.70767 3.74939 3.77924 3.78940 3.80103 3.85364 3.85603 3.95280 3.97730 4.01877 4.10025 4.11308 4.33167 4.48374 4.52837 4.81811 4.82651 5.12112 5.43105 7.97367 17.27312 17.48405 17.55083 23.54221 23.81782 23.89967 23.91994 23.93484 23.96123 24.03668 24.07897 24.16703 35.48973 35.56608 35.65579 189.14117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.275692 0.200682 -0.219130 -0.219780 0.112906 0.610798 0.368090 0.138763 -0.487732 -0.365795 0.038164 -0.695351 -0.439195 0.174495 0.159329 0.197768 0.181756 0.181760 0.169142 0.169020 -0.00000 9.0802 1.6283 0.0003 9.2250 -102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009 -16.2445 15.9247 0.3198 1.5962 0.0000 0.0009 148.3261 12.7042 -0.0000 21.1865 -14.8315 0.0034 -5.7109 3.6966 0.0008 0.0015 -2256.9650 -1069.8898 -105.6240 59.6642 -0.0309 -9.5216 -0.0299 -0.0369 -0.0397 -517.0909 -378.3578 -222.5261 -0.0101 -0.0103 2.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ05 APULGAR 2022-12-20T00:00:00.000 0 Wavefunction tricyclazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-909.7835115 RMSD=7.250e-09 Dipole=-3.5695392,-0.6564205,0.0001205 Quadrupole=-12.0874425,11.8496681,0.2377744,1.0808051,-0.000017,-0.0006874 PG=C01 [X(C9H7N3S1)] 0 0.767600843 2.0261876611 -0.000220412 0 0.8578423931 -0.5825154366 -0.0000487969 0 2.9364598264 0.1972170424 -0.0001461699 0 2.9657666192 -1.1927956309 -0.0000026811 0 -0.5238989321 -0.3089022323 0.0000075448 0 -0.7459494369 1.0789604801 -0.0000758134 0 -1.5802196485 -1.2252724177 0.0001074814 0 1.6712235923 0.5252346218 -0.0001477892 0 -2.0354310442 1.5980809191 -0.0000561892 0 -2.8688034915 -0.6825236256 0.0001228992 0 1.7338056608 -1.6399879214 0.0000064807 0 -1.3464928358 -2.7107525062 0.0001972771 0 -3.096117857 0.6961724192 0.000044365 0 -2.2087661725 2.6672805543 -0.0001165471 0 -3.7149610631 -1.3606177471 0.0001983218 0 1.4389124063 -2.6744834651 0.0000847703 0 -0.7800114148 -3.0227369879 -0.8829736367 0 -0.7799751259 -3.022627139 0.883383619 0 -2.2956006435 -3.2482976763 0.0002506743 0 -4.1130740946 1.0710253809 0.0000620512 Gaussian 16 20-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C9H7N3S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; oldchk=/home/apulgar/almacen/pesticidas/I/tricyclazole/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tricyclazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 349 A 336 A 336 538 349 49 49 845.3287687562 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0166187772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.610263 0.000000 2.837091 2.220053 0.000000 3.897921 2.194490 1.390322 0.000000 2.668448 1.408571 3.497176 3.599866 0.000000 1.785518 2.309253 3.786504 4.351748 1.405514 0.000000 4.010518 2.521365 4.735385 4.546102 1.398409 2.450611 0.000000 1.751969 1.374300 1.307065 2.151155 2.348265 2.479786 3.692717 0.000000 2.835536 3.622987 5.165474 5.727213 2.433375 1.390054 2.859815 3.858794 0.000000 4.534375 3.727988 5.871544 5.856841 2.374483 2.758502 1.398222 4.697928 2.428099 0.000000 3.791358 1.373157 2.195837 1.310614 2.620881 3.679927 3.339873 2.166127 4.969128 4.701143 0.000000 5.187292 3.064064 5.176869 4.571627 2.538808 3.837001 1.503755 4.424729 4.363563 2.535970 3.261100 0.000000 4.086228 4.155580 6.053177 6.349381 2.761609 2.381138 2.447427 4.770405 1.392299 1.397310 5.365241 3.829925 0.000000 3.044628 4.468250 5.707413 6.455693 3.420006 2.159304 3.942973 4.432006 1.083159 3.414211 5.839215 5.446720 2.161634 0.000000 5.618168 4.638532 6.831416 6.682835 3.359908 3.842730 2.139028 5.706788 3.402164 1.084340 5.455924 2.726262 2.147872 4.300301 0.000000 4.748365 2.171168 3.238721 2.127600 3.073858 4.343036 3.348936 3.208140 5.506893 4.745979 1.075706 2.785641 5.650471 6.468385 5.318708 0.000000 5.354064 3.068681 4.995963 4.261358 2.865336 4.195783 2.156628 4.401822 4.869043 3.258759 3.001820 1.094635 4.469268 5.932712 3.486626 2.413441 0.000000 5.354090 3.068720 4.995989 4.261365 2.865350 4.195793 2.156630 4.401855 4.869043 3.258748 3.001856 1.094635 4.469259 5.932712 3.486608 2.413479 1.766357 0.000000 6.099459 4.129237 6.264665 5.648635 3.432051 4.596366 2.145787 5.474965 4.853357 2.629022 4.338522 1.090761 4.024882 5.916216 2.361762 3.778340 1.768608 1.768607 0.000000 4.973261 5.238722 7.103483 7.432017 3.845306 3.367134 3.418821 5.809990 2.143452 2.150150 6.444812 4.685703 1.083843 2.484838 2.464018 6.697267 5.352378 5.352364 4.686124 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8339,-2.0657,-.0002;-.9126,.5434,0;-2.9947,-.2271,-.0001;-3.0178,1.163,0;.4679,.2636,0;.6838,-1.1252,0;1.5283,1.1753,.0001;-1.7309,-.5608,-.0001;1.971,-1.65,0;2.8144,.6269,.0002;-1.7839,1.6047,0;1.3011,2.6618,.0002;3.0356,-.7528,.0001;2.1396,-2.72,-.0001;3.6636,1.3012,.0002;-1.4844,2.6379,.0001;.736,2.9763,-.8829;.736,2.9762,.8834;2.2526,3.1952,.0003;4.0509,-1.1322,.0001; 1.2526826 0.7078976 0.4535768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 336 RedAO= T EigKep= 2.05D-06 NBF= 336 NBsUse= 334 1.00D-06 EigRej= 4.70D-07 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 349 349 349 349 349 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -909.783511521849 -909.783511521894 -0.000000000045 -909.783511522 2 9.070651778375e+02 -3.825693167547e+03 1.163534549808e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246477033 LenY= 4246354791 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6695 265.52 0.0476 0.000 48 51 -0.28876 49 50 0.63074 -909.611911888 2 Singlet-A 4.8694 254.62 0.0000 0.000 49 52 0.69855 3 Singlet-A 5.0538 245.33 0.0233 0.000 48 50 0.34080 49 50 -0.10305 49 51 0.60153 4 Singlet-A 5.4078 229.27 0.4141 0.000 47 50 0.20688 47 51 0.11168 48 50 0.42620 48 51 -0.37706 49 50 -0.17170 49 51 -0.25775 5 Singlet-A 5.4936 225.69 0.3313 0.000 47 50 -0.28850 48 50 0.39648 48 51 0.36910 49 50 0.20512 49 51 -0.20417 49 55 -0.12858 6 Singlet-A 5.5424 223.70 0.0007 0.000 48 52 0.70317 7 Singlet-A 5.7097 217.15 0.0121 0.000 49 53 0.68982 49 56 0.12478 8 Singlet-A 5.8680 211.29 0.0004 0.000 46 50 0.68246 46 54 -0.10612 46 55 -0.12814 9 Singlet-A 6.0067 206.41 0.0537 0.000 47 50 -0.26548 49 54 0.43624 49 55 0.48099 10 Singlet-A 6.0695 204.27 0.1691 0.000 47 50 0.23905 48 50 0.13537 48 51 0.17906 49 54 -0.36665 49 55 0.47670 PT9710S 2022-12-20T17:55:16.000 -88.90046 -14.40925 -14.34472 -14.34170 -10.27658 -10.24838 -10.24572 -10.23367 -10.20738 -10.19404 -10.18782 -10.18507 -10.17297 -7.98617 -5.94979 -5.94626 -5.94038 -1.09114 -0.97045 -0.88109 -0.85953 -0.80811 -0.78106 -0.75159 -0.70836 -0.66131 -0.63716 -0.60826 -0.59179 -0.55340 -0.50560 -0.49902 -0.48906 -0.47319 -0.45052 -0.43654 -0.43156 -0.40135 -0.40111 -0.39563 -0.37170 -0.36153 -0.34562 -0.33764 -0.33658 -0.28901 -0.28203 -0.25413 -0.23809 -0.03915 -0.02943 -0.01789 0.00129 0.00915 0.01079 0.01748 0.02221 0.03169 0.03799 0.04138 0.04605 0.06363 0.06492 0.06898 0.07007 0.07062 0.08083 0.08470 0.09047 0.09718 0.10369 0.10513 0.11929 0.12165 0.12882 0.13198 0.14209 0.14339 0.14863 0.15117 0.15286 0.16316 0.16592 0.16749 0.17381 0.17880 0.18854 0.19151 0.19808 0.20158 0.20376 0.20823 0.21026 0.21140 0.21615 0.22002 0.22388 0.23403 0.24032 0.24141 0.24739 0.25059 0.25275 0.25623 0.26116 0.26443 0.27097 0.27950 0.28261 0.28852 0.29642 0.29949 0.31687 0.32122 0.33418 0.33472 0.34087 0.34549 0.35957 0.37109 0.37466 0.39585 0.40035 0.41550 0.43306 0.44107 0.45386 0.46371 0.49380 0.52023 0.52659 0.53135 0.53299 0.53680 0.55142 0.55494 0.56976 0.58071 0.58633 0.60023 0.60819 0.61470 0.62682 0.63553 0.64727 0.65387 0.67423 0.68382 0.69101 0.69156 0.70620 0.71189 0.73566 0.74092 0.76173 0.76585 0.77026 0.79394 0.80427 0.80998 0.82157 0.83793 0.85245 0.86379 0.86833 0.86892 0.87527 0.88739 0.89535 0.91366 0.91710 0.92565 0.93938 0.94475 0.95085 0.95988 0.96608 0.98552 0.98637 1.02207 1.02743 1.04377 1.04676 1.06146 1.07251 1.08036 1.10596 1.14547 1.16160 1.17660 1.21602 1.23557 1.25290 1.27702 1.28415 1.34981 1.35422 1.37037 1.37113 1.45429 1.46544 1.48327 1.48766 1.49020 1.50076 1.51171 1.54802 1.56077 1.56210 1.58901 1.59217 1.61377 1.64452 1.65741 1.66311 1.68178 1.70826 1.72290 1.73611 1.74162 1.76977 1.77471 1.79027 1.79830 1.81631 1.83868 1.85534 1.86933 1.89874 1.89955 1.90744 1.92571 1.93969 1.95116 1.98665 1.99958 2.00538 2.03220 2.06488 2.08659 2.13689 2.17668 2.17875 2.19757 2.20602 2.22861 2.24953 2.27711 2.31907 2.31915 2.36127 2.36214 2.39136 2.42773 2.44836 2.45181 2.48553 2.50581 2.53080 2.55348 2.57176 2.60212 2.60696 2.63828 2.65269 2.67849 2.69937 2.72657 2.73756 2.74201 2.75160 2.77360 2.77935 2.79446 2.80914 2.81745 2.83614 2.85144 2.86586 2.86600 2.92551 2.95126 2.98478 3.01974 3.05375 3.07996 3.10294 3.13636 3.19037 3.19790 3.25121 3.34579 3.37840 3.38471 3.49515 3.50651 3.55530 3.66841 3.70767 3.74939 3.77924 3.78940 3.80103 3.85364 3.85603 3.95280 3.97730 4.01877 4.10025 4.11308 4.33167 4.48374 4.52837 4.81811 4.82651 5.12112 5.43105 7.97367 17.27312 17.48405 17.55083 23.54221 23.81782 23.89967 23.91994 23.93484 23.96123 24.03668 24.07897 24.16703 35.48973 35.56608 35.65579 189.14117 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.275692 0.200682 -0.219130 -0.219780 0.112906 0.610798 0.368090 0.138763 -0.487732 -0.365795 0.038164 -0.695351 -0.439195 0.174495 0.159329 0.197768 0.181756 0.181760 0.169142 0.169020 -0.00000 9.0802 1.6283 0.0003 9.2250 -102.2334 -70.0642 -85.6690 1.5962 0.0000 0.0009 -16.2445 15.9247 0.3198 1.5962 0.0000 0.0009 148.3261 12.7042 -0.0000 21.1865 -14.8315 0.0034 -5.7109 3.6966 0.0008 0.0015 -2256.9650 -1069.8898 -105.6240 59.6642 -0.0309 -9.5216 -0.0299 -0.0369 -0.0397 -517.0909 -378.3578 -222.5261 -0.0101 -0.0103 2.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ05 APULGAR 2022-12-20T00:00:00.000 0 Electronic spectrum tricyclazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-909.7835115 RMSD=7.250e-09 PG=C01 [X(C9H7N3S1)] 0 0.767600843 2.0261876611 -0.000220412 0 0.8578423931 -0.5825154366 -0.0000487969 0 2.9364598264 0.1972170424 -0.0001461699 0 2.9657666192 -1.1927956309 -0.0000026811 0 -0.5238989321 -0.3089022323 0.0000075448 0 -0.7459494369 1.0789604801 -0.0000758134 0 -1.5802196485 -1.2252724177 0.0001074814 0 1.6712235923 0.5252346218 -0.0001477892 0 -2.0354310442 1.5980809191 -0.0000561892 0 -2.8688034915 -0.6825236256 0.0001228992 0 1.7338056608 -1.6399879214 0.0000064807 0 -1.3464928358 -2.7107525062 0.0001972771 0 -3.096117857 0.6961724192 0.000044365 0 -2.2087661725 2.6672805543 -0.0001165471 0 -3.7149610631 -1.3606177471 0.0001983218 0 1.4389124063 -2.6744834651 0.0000847703 0 -0.7800114148 -3.0227369879 -0.8829736367 0 -0.7799751259 -3.022627139 0.883383619 0 -2.2956006435 -3.2482976763 0.0002506743 0 -4.1130740946 1.0710253809 0.0000620512 Gaussian 16 20-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C9H7N3S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.7676,2.0262,-.0002;.8578,-.5825,0;2.9365,.1972,-.0001;2.9658,-1.1928,0;-.5239,-.3089,0;-.7459,1.079,-.0001;-1.5802,-1.2253,.0001;1.6712,.5252,-.0001;-2.0354,1.5981,-.0001;-2.8688,-.6825,.0001;1.7338,-1.64,0;-1.3465,-2.7108,.0002;-3.0961,.6962,0;-2.2088,2.6673,-.0001;-3.715,-1.3606,.0002;1.4389,-2.6745,.0001;-.78,-3.0227,-.883;-.78,-3.0226,.8834;-2.2956,-3.2483,.0003;-4.1131,1.071,.0001; oldchk=/home/apulgar/almacen/pesticidas/I/tricyclazole/gaussian/octanol/CONF1/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tricyclazole CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 656 A 578 A 578 845 656 49 49 845.3287687562 20 20 20 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0166187772 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.610263 0.000000 2.837091 2.220053 0.000000 3.897921 2.194490 1.390322 0.000000 2.668448 1.408571 3.497176 3.599866 0.000000 1.785518 2.309253 3.786504 4.351748 1.405514 0.000000 4.010518 2.521365 4.735385 4.546102 1.398409 2.450611 0.000000 1.751969 1.374300 1.307065 2.151155 2.348265 2.479786 3.692717 0.000000 2.835536 3.622987 5.165474 5.727213 2.433375 1.390054 2.859815 3.858794 0.000000 4.534375 3.727988 5.871544 5.856841 2.374483 2.758502 1.398222 4.697928 2.428099 0.000000 3.791358 1.373157 2.195837 1.310614 2.620881 3.679927 3.339873 2.166127 4.969128 4.701143 0.000000 5.187292 3.064064 5.176869 4.571627 2.538808 3.837001 1.503755 4.424729 4.363563 2.535970 3.261100 0.000000 4.086228 4.155580 6.053177 6.349381 2.761609 2.381138 2.447427 4.770405 1.392299 1.397310 5.365241 3.829925 0.000000 3.044628 4.468250 5.707413 6.455693 3.420006 2.159304 3.942973 4.432006 1.083159 3.414211 5.839215 5.446720 2.161634 0.000000 5.618168 4.638532 6.831416 6.682835 3.359908 3.842730 2.139028 5.706788 3.402164 1.084340 5.455924 2.726262 2.147872 4.300301 0.000000 4.748365 2.171168 3.238721 2.127600 3.073858 4.343036 3.348936 3.208140 5.506893 4.745979 1.075706 2.785641 5.650471 6.468385 5.318708 0.000000 5.354064 3.068681 4.995963 4.261358 2.865336 4.195783 2.156628 4.401822 4.869043 3.258759 3.001820 1.094635 4.469268 5.932712 3.486626 2.413441 0.000000 5.354090 3.068720 4.995989 4.261365 2.865350 4.195793 2.156630 4.401855 4.869043 3.258748 3.001856 1.094635 4.469259 5.932712 3.486608 2.413479 1.766357 0.000000 6.099459 4.129237 6.264665 5.648635 3.432051 4.596366 2.145787 5.474965 4.853357 2.629022 4.338522 1.090761 4.024882 5.916216 2.361762 3.778340 1.768608 1.768607 0.000000 4.973261 5.238722 7.103483 7.432017 3.845306 3.367134 3.418821 5.809990 2.143452 2.150150 6.444812 4.685703 1.083843 2.484838 2.464018 6.697267 5.352378 5.352364 4.686124 0.000000 C9H7N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;2;3;4;1;14;15;16;17;18;19;20/rA:20nS0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.8339,-2.0657,-.0002;-.9126,.5434,0;-2.9947,-.2271,-.0001;-3.0178,1.163,0;.4679,.2636,0;.6838,-1.1252,0;1.5283,1.1753,.0001;-1.7309,-.5608,-.0001;1.971,-1.65,0;2.8144,.6269,.0002;-1.7839,1.6047,0;1.3011,2.6618,.0002;3.0356,-.7528,.0001;2.1396,-2.72,-.0001;3.6636,1.3012,.0002;-1.4844,2.6379,.0001;.736,2.9763,-.8829;.736,2.9762,.8834;2.2526,3.1952,.0003;4.0509,-1.1322,.0001; 1.2526826 0.7078976 0.4535768 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 578 RedAO= T EigKep= 1.45D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 9.88D-07 NBFU= 575 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 655 655 655 655 655 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -909.785658653387 -909.829287091368 -0.043628437982 -909.829087696816 0.000199394553 -909.829643982784 -0.000556285969 -909.829676370522 -0.000032387738 -909.829679665941 -0.000003295419 -909.829680500744 -0.000000834803 -909.829680522203 -0.000000021459 -909.829680528078 -0.000000005875 -909.829680528162 -0.000000000084 -909.829680528224 -0.000000000062 -909.829680528 11 9.068209545761e+02 -3.825797597414e+03 1.163837033930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245850465 LenY= 4245419473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7901.300S 2022-12-20T18:01:53.000 -88.89841 -14.40645 -14.34322 -14.33973 -10.27286 -10.24537 -10.24310 -10.23114 -10.20566 -10.19200 -10.18600 -10.18350 -10.17141 -7.98278 -5.94618 -5.94280 -5.93782 -1.08558 -0.96578 -0.87760 -0.85535 -0.80469 -0.77809 -0.74804 -0.70634 -0.65834 -0.63398 -0.60513 -0.58938 -0.55084 -0.50295 -0.49734 -0.48662 -0.47047 -0.44771 -0.43480 -0.43093 -0.40007 -0.39910 -0.39486 -0.37019 -0.35942 -0.34415 -0.33686 -0.33503 -0.28784 -0.28083 -0.25300 -0.23678 -0.03860 -0.03047 -0.02086 0.00051 0.00708 0.00949 0.01630 0.02037 0.02923 0.03647 0.04040 0.04380 0.06130 0.06381 0.06705 0.06842 0.06897 0.07834 0.08230 0.08846 0.09387 0.10229 0.10378 0.11715 0.11881 0.12693 0.12874 0.13948 0.14047 0.14492 0.14824 0.15049 0.15935 0.16143 0.16255 0.17033 0.17753 0.18446 0.18774 0.19221 0.19427 0.19607 0.20022 0.20328 0.20417 0.20803 0.21145 0.21575 0.22870 0.23084 0.23420 0.24066 0.24393 0.24552 0.24825 0.25245 0.25826 0.26127 0.27214 0.27351 0.27465 0.27976 0.28878 0.29263 0.29729 0.30445 0.31027 0.31990 0.32138 0.33029 0.33229 0.33694 0.33873 0.34891 0.35649 0.36724 0.37490 0.37640 0.39009 0.39455 0.40509 0.40608 0.41108 0.42737 0.43923 0.44222 0.44954 0.44963 0.45954 0.46481 0.47670 0.48306 0.49445 0.49742 0.50027 0.51272 0.52542 0.52885 0.53183 0.54530 0.55048 0.55633 0.55735 0.56870 0.58021 0.58470 0.59229 0.59505 0.60384 0.61047 0.62140 0.62308 0.62918 0.63030 0.63240 0.63723 0.64238 0.64641 0.64847 0.64947 0.66123 0.67218 0.68617 0.68981 0.69320 0.70922 0.71646 0.71830 0.72339 0.74032 0.74467 0.75025 0.75751 0.76432 0.77435 0.78051 0.79125 0.80811 0.81717 0.81817 0.83184 0.83609 0.83939 0.84900 0.86161 0.86966 0.88506 0.89876 0.90307 0.90403 0.91068 0.91827 0.93287 0.94091 0.96426 0.97525 0.97713 0.99407 1.00232 1.00923 1.01667 1.02026 1.03307 1.04653 1.04926 1.06763 1.06863 1.08225 1.08876 1.09165 1.09775 1.10544 1.10847 1.12501 1.13455 1.13581 1.14772 1.15675 1.17523 1.18335 1.18627 1.19083 1.20693 1.21278 1.22317 1.23911 1.23916 1.24962 1.26022 1.26165 1.27985 1.28793 1.29379 1.30789 1.32047 1.32918 1.33841 1.34904 1.36557 1.37996 1.38235 1.39108 1.39707 1.42149 1.42730 1.43212 1.44128 1.46201 1.47285 1.48096 1.49701 1.49773 1.50514 1.50697 1.52140 1.53940 1.55103 1.55720 1.57771 1.58033 1.58581 1.58981 1.60151 1.61850 1.62353 1.63299 1.66526 1.70739 1.71627 1.73082 1.73713 1.75063 1.75771 1.77267 1.79673 1.80197 1.81455 1.83451 1.85687 1.87353 1.88472 1.89596 1.91089 1.91630 1.93759 1.97791 1.97808 1.99226 2.00562 2.01210 2.01622 2.03184 2.04206 2.04521 2.07173 2.07608 2.09173 2.09507 2.10162 2.11327 2.15496 2.17037 2.20349 2.21516 2.22171 2.24895 2.25096 2.26311 2.29300 2.32193 2.33929 2.37267 2.40244 2.42056 2.43249 2.43960 2.46972 2.47071 2.48365 2.49887 2.52066 2.54343 2.55242 2.56635 2.59011 2.62345 2.63695 2.68649 2.70885 2.71556 2.72449 2.73424 2.74031 2.76658 2.77647 2.78858 2.81086 2.83041 2.83586 2.84388 2.84747 2.86479 2.86896 2.87277 2.87796 2.89554 2.90095 2.92328 2.95027 2.95374 2.96903 2.97560 3.00408 3.02234 3.03770 3.04089 3.05470 3.06754 3.07184 3.08422 3.13260 3.17347 3.19018 3.19939 3.21313 3.21597 3.23347 3.23384 3.25501 3.26354 3.27063 3.27874 3.31416 3.31520 3.34933 3.36672 3.37863 3.38719 3.39133 3.39841 3.42915 3.43170 3.44358 3.48049 3.48135 3.50929 3.51862 3.53526 3.54120 3.56347 3.58035 3.59775 3.63597 3.64896 3.66481 3.68982 3.69043 3.71261 3.73467 3.74012 3.76099 3.77951 3.80903 3.81301 3.84110 3.85318 3.87680 3.89361 3.92598 3.94711 3.96711 3.99919 4.00072 4.04489 4.04878 4.05044 4.09829 4.10320 4.14753 4.16334 4.19099 4.20528 4.23233 4.23947 4.24780 4.25728 4.27598 4.29278 4.30029 4.30327 4.30570 4.34763 4.34773 4.36437 4.36664 4.40905 4.42863 4.43377 4.44954 4.45401 4.47880 4.48939 4.50426 4.51622 4.56678 4.57341 4.59511 4.62030 4.63414 4.67325 4.67923 4.72344 4.75004 4.76351 4.79118 4.80994 4.82793 4.85960 4.87516 4.94552 4.99534 5.01183 5.01347 5.06772 5.10873 5.11710 5.13085 5.15242 5.24646 5.28268 5.29703 5.35705 5.43164 5.44413 5.56062 5.64673 5.77662 5.81442 5.83084 5.84577 5.93054 5.96155 6.02036 6.05886 6.12542 6.21071 6.54931 6.59477 6.80384 7.07592 7.10833 7.12589 7.15781 7.18006 7.18902 7.22891 7.23398 7.29489 7.30327 7.30590 7.32728 7.36998 7.37126 7.37555 7.40508 7.43408 7.44093 7.44498 7.48162 7.53636 7.55378 7.63258 7.64346 7.66726 7.75561 7.80192 7.80579 7.84999 7.89835 7.93284 7.95503 7.98466 8.03141 8.06470 8.13010 8.20460 8.24211 8.28909 8.32690 8.37663 8.46106 8.47352 8.69032 8.70489 9.35777 10.08705 10.26752 10.46815 10.47372 10.52528 10.58323 10.63938 10.69439 10.74650 10.77768 10.98689 11.21972 11.29230 11.47295 12.28046 17.47720 17.93881 17.98220 24.07909 24.45106 24.89670 24.92464 24.98548 25.06854 25.36851 25.37249 25.75659 36.16343 36.21364 36.28901 189.70526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H -0.356982 -0.864990 -0.676009 -0.741581 0.066377 0.717487 0.851986 0.818523 -0.230416 -0.442076 0.627478 -0.654632 -0.337084 0.161017 0.148343 0.232609 0.190800 0.190802 0.143864 0.154482 -0.00000 8.9003 1.6102 0.0003 9.0448 -101.6384 -69.9283 -85.2440 1.6826 0.0000 0.0009 -16.0348 15.6752 0.3596 1.6826 0.0000 0.0009 143.6798 12.2078 -0.0000 20.1870 -14.4182 0.0033 -5.5621 3.5605 0.0008 0.0014 -2245.8327 -1069.9126 -104.7225 58.7210 -0.0309 -8.5700 -0.0301 -0.0367 -0.0395 -516.6756 -377.0538 -221.3142 -0.0101 -0.0103 2.9388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ05 APULGAR 2022-12-20T00:00:00.000 0 Single Point tricyclazole CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-909.8296805 RMSD=8.013e-09 Dipole=-3.4988201,-0.6490106,0.0001179 Quadrupole=-11.9321092,11.6647692,0.2673399,1.1465625,-0.0000158,-0.0006811 PG=C01 [X(C9H7N3S1)] 0 0.767600843 2.0261876611 -0.000220412 0 0.8578423931 -0.5825154366 -0.0000487969 0 2.9364598264 0.1972170424 -0.0001461699 0 2.9657666192 -1.1927956309 -0.0000026811 0 -0.5238989321 -0.3089022323 0.0000075448 0 -0.7459494369 1.0789604801 -0.0000758134 0 -1.5802196485 -1.2252724177 0.0001074814 0 1.6712235923 0.5252346218 -0.0001477892 0 -2.0354310442 1.5980809191 -0.0000561892 0 -2.8688034915 -0.6825236256 0.0001228992 0 1.7338056608 -1.6399879214 0.0000064807 0 -1.3464928358 -2.7107525062 0.0001972771 0 -3.096117857 0.6961724192 0.000044365 0 -2.2087661725 2.6672805543 -0.0001165471 0 -3.7149610631 -1.3606177471 0.0001983218 0 1.4389124063 -2.6744834651 0.0000847703 0 -0.7800114148 -3.0227369879 -0.8829736367 0 -0.7799751259 -3.022627139 0.883383619 0 -2.2956006435 -3.2482976763 0.0002506743 0 -4.1130740946 1.0710253809 0.0000620512