Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization fuberidazole CONF2 octanol EM64L-G16RevC.01 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 48 48 356 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C11H8N2O)] C1[X(C11H8N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 176.13049999999993 0 1 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3265408/Gau-28940.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3265408/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/o #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 fuberidazole CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 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 -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 R23 R24 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3476 1.3454 1.3667 1.3602 1.0082 1.3718 1.3068 1.4057 1.389 1.3948 1.44 1.3603 1.3841 1.0822 1.3833 1.0827 1.4031 1.0823 1.422 1.079 1.0824 1.3544 1.0779 1.0785 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 2 2 3 4 4 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 13 13 13 14 14 14 14 6 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 107.403 107.1874 126.1248 126.6878 104.9807 104.6524 132.6071 122.7406 110.159 130.1106 119.7304 113.0206 121.2844 125.695 117.5431 110.0868 132.3701 116.578 121.9564 121.4655 117.9582 120.7761 121.2657 121.5607 119.1976 119.2417 106.0415 127.0114 126.947 121.4321 119.5194 119.0485 105.966 127.355 126.679 110.5027 116.6978 132.7995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 7 7 6 6 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 20 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 11 13 21 5 8 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 -179.9885 -0.0001 0.0067 -179.989 -0.0082 179.9701 -179.9492 0.0291 0.0102 -179.9537 179.9508 -0.0131 0.0018 -179.9784 -0.0074 179.9547 0.0041 179.9866 -179.9769 0.0056 -179.9757 0.016 -0.0006 179.991 179.9712 -0.0113 -0.0074 -179.9899 179.9206 -0.0647 -0.0385 179.9761 -0.0061 179.9769 179.9801 -0.0369 -0.0024 179.9674 -179.9941 -0.0243 0.0045 -179.959 179.9869 0.0233 0.0005 179.9642 -179.9693 -0.0056 0.0098 179.9731 -179.9732 -0.0099 -0.0103 179.9845 -179.9739 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 370 A 356 A 568 370 799.3175716864 22 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= 356 RedAO= T EigKep= 1.41D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.52D-07 NBFU= 354 Berny optimization. local minimum Step number 19 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.01378 0.02010 0.02084 0.02090 0.02132 0.02147 0.02162 0.02183 0.02188 0.02208 0.02242 0.02259 0.02270 0.02283 0.02492 0.02628 0.03313 0.04218 0.12045 0.13642 0.15599 0.15965 0.16000 0.16001 0.16008 0.16033 0.21941 0.22087 0.22470 0.22654 0.23891 0.24306 0.24593 0.28214 0.30903 0.32072 0.35679 0.35709 0.35726 0.35745 0.36186 0.36206 0.36265 0.37536 0.39302 0.41498 0.43293 0.44125 0.45666 0.46333 0.46622 0.46879 0.47900 0.49205 0.52636 0.53428 0.53671 0.55101 0.60605 -1.80811910e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.58633 2.57837 2.60719 2.59811 1.91015 2.61788 2.49513 2.67494 2.63408 2.64522 2.72492 2.58525 2.63082 2.04814 2.62780 2.04881 2.66346 2.04907 2.70043 2.03967 2.04921 2.57058 2.03888 2.03748 1.86718 1.87167 2.20857 2.20295 1.83579 1.82921 2.31480 2.13918 1.92114 2.27014 2.09190 1.96696 2.11678 2.19943 2.05286 1.91777 2.31254 2.03660 2.12328 2.12331 2.05795 2.10403 2.12121 2.12093 2.08129 2.08097 1.85674 2.20505 2.22139 2.11982 2.08514 2.07822 1.85531 2.22206 2.20581 1.92777 2.02186 2.33356 3.13896 0.00142 -0.00054 3.14059 0.00312 -3.13801 -3.13802 0.00405 -0.00367 3.13149 3.13746 -0.01056 -0.00040 3.13750 0.00250 -3.13230 -0.00173 -3.14008 3.13945 0.00111 3.14002 -0.00068 -0.00104 3.14146 -3.13771 0.00247 -0.00010 3.14008 3.07520 -0.07156 -0.07372 3.06270 -0.00170 3.13684 -3.13843 0.00012 0.00001 -3.14063 3.14070 0.00006 -0.00090 3.14053 -3.14106 0.00036 0.00097 -3.14045 -3.14157 0.00018 0.00132 -3.14148 -3.13718 0.00320 -0.00049 -3.14151 -3.14088 0.00129 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 0.00001 -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 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00000 -0.00003 -0.00004 -0.00007 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00023 -0.00025 -0.00027 -0.00028 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00024 0.00021 0.00001 0.00000 -0.00025 -0.00025 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00001 0.00003 0.00007 0.00002 0.00006 0.00005 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00004 -0.00004 -0.00000 0.00007 0.00003 0.00004 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 0.00028 0.00025 0.00001 -0.00002 -0.00029 -0.00032 -0.00001 0.00001 -0.00000 0.00004 0.00002 0.00000 0.00005 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00020 -0.00018 -0.00024 -0.00022 0.00004 0.00000 0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00004 -0.00002 0.00000 0.00006 0.00003 0.00004 0.00001 2.58636 2.57835 2.60720 2.59809 1.91016 2.61787 2.49514 2.67494 2.63408 2.64522 2.72492 2.58524 2.63082 2.04814 2.62779 2.04881 2.66346 2.04907 2.70042 2.03967 2.04921 2.57059 2.03888 2.03748 1.86717 1.87167 2.20856 2.20295 1.83579 1.82921 2.31479 2.13918 1.92114 2.27015 2.09190 1.96697 2.11680 2.19940 2.05283 1.91777 2.31257 2.03659 2.12329 2.12331 2.05795 2.10403 2.12120 2.12093 2.08129 2.08097 1.85675 2.20500 2.22143 2.11982 2.08514 2.07823 1.85530 2.22210 2.20578 1.92778 2.02186 2.33354 3.13897 0.00141 -0.00058 3.14058 0.00310 -3.13806 -3.13773 0.00430 -0.00366 3.13147 3.13717 -0.01089 -0.00041 3.13751 0.00249 -3.13227 -0.00172 -3.14007 3.13950 0.00114 3.14004 -0.00065 -0.00106 3.14145 -3.13775 0.00243 -0.00013 3.14005 3.07500 -0.07174 -0.07397 3.06248 -0.00166 3.13684 -3.13840 0.00010 0.00001 -3.14063 3.14069 0.00005 -0.00090 3.14053 -3.14106 0.00036 0.00098 -3.14045 -3.14156 0.00020 0.00126 -3.14152 -3.13720 0.00320 -0.00042 -3.14148 -3.14084 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000673 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.178963e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3686 1.3644 1.3797 1.3749 1.0108 1.3853 1.3204 1.4155 1.3939 1.3998 1.442 1.3681 1.3922 1.0838 1.3906 1.0842 1.4094 1.0843 1.429 1.0793 1.0844 1.3603 1.0789 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 2 2 3 4 4 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 13 13 13 14 14 14 14 6 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 106.9818 107.2385 126.5417 126.2197 105.1832 104.8061 132.628 122.5659 110.073 130.0697 119.857 112.6987 121.2823 126.0178 117.6201 109.8803 132.499 116.6883 121.6551 121.6565 117.9117 120.552 121.5362 121.5204 119.249 119.2306 106.3833 126.3401 127.2764 121.4565 119.47 119.0735 106.3016 127.3149 126.3835 110.4529 115.8441 133.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 7 7 6 6 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 11 13 21 5 8 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 179.8492 0.0812 -0.0311 179.9426 0.1785 -179.7945 -179.795 0.232 -0.2105 179.4212 179.7631 -0.6052 -0.0231 179.7658 0.1431 -179.4678 -0.0993 -179.9131 179.8771 0.0634 179.9097 -0.0387 -0.0593 179.9923 -179.7773 0.1417 -0.0059 179.9131 176.1959 -4.1 -4.2241 175.48 -0.0974 179.7279 -179.8186 0.0067 0.0005 -179.9447 179.9489 0.0037 -0.0516 179.9388 -179.9697 0.0207 0.0557 -179.9347 -179.999 0.0106 0.0759 -179.9938 -179.7473 0.1831 -0.0279 -179.9951 -179.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0148503558 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.636924 0.000000 2.828738 2.224428 0.000000 4.568161 1.366747 2.277463 0.000000 4.155038 2.194513 1.371792 1.405680 0.000000 2.384177 1.360241 1.306752 2.194760 2.125126 0.000000 1.347644 2.440895 2.444764 3.569630 3.532801 1.439957 0.000000 5.949263 2.523440 3.598278 1.389023 2.453021 3.567870 4.898836 0.000000 5.326864 3.519547 2.508504 2.421967 1.394771 3.496733 4.868150 2.848930 0.000000 6.783956 3.693286 4.122653 2.359151 2.769104 4.480897 5.898734 1.384129 2.430323 0.000000 2.219372 3.067059 3.741409 4.392103 4.677518 2.561992 1.360260 5.580581 6.057783 6.747632 0.000000 6.524918 4.075724 3.704750 2.740391 2.380733 4.453999 5.886927 2.432598 1.383272 1.403116 6.948027 0.000000 2.218351 4.408548 4.622188 5.681377 5.755724 3.650402 2.222942 6.931927 7.084668 8.038319 1.422017 8.104280 0.000000 1.345424 4.610473 4.151272 5.706687 5.446514 3.520404 2.170462 7.057335 6.657593 7.995905 2.217229 7.825889 1.354408 0.000000 4.068878 1.008233 3.188067 2.123516 3.177260 2.122624 2.743032 2.908913 4.456264 4.235372 2.898493 4.853667 4.317954 4.810468 0.000000 6.506128 2.888394 4.442674 2.166070 3.438319 4.145413 5.327334 1.082229 3.931158 2.156581 5.770943 3.418998 7.177238 7.494157 2.897463 0.000000 5.477412 4.353008 2.835045 3.409789 2.159372 4.039211 5.279591 3.931584 1.082659 3.416335 6.565259 2.154096 7.437096 6.822237 5.335318 5.013812 0.000000 3.261747 3.003168 4.278375 4.368260 4.964491 2.987041 2.186664 5.371689 6.357798 6.651324 1.078972 7.067231 2.242944 3.264004 2.486251 5.360152 7.007914 0.000000 7.449832 5.156546 4.622202 3.822493 3.366465 5.477688 6.898184 3.399607 2.135513 2.148278 7.998181 1.082381 9.120694 8.772006 5.932931 4.296914 2.478543 8.143972 0.000000 3.257724 5.312785 5.691108 6.629340 6.794718 4.675669 3.270376 7.825374 8.138519 8.987590 2.245907 9.124146 1.077912 2.177256 5.080466 7.975881 8.511531 2.724593 10.153352 0.000000 2.068141 5.601314 4.856437 6.619981 6.205921 4.426197 3.169647 7.992602 7.319402 8.852070 3.286526 8.561141 2.232162 1.078506 5.863729 8.489591 7.346009 4.315874 9.453620 2.732033 0.000000 7.843375 4.623560 5.204289 3.346979 3.851181 5.514911 6.914601 2.132806 3.399080 1.082334 7.690513 2.150320 9.016503 9.035213 5.034593 2.477118 4.296220 7.504146 2.457381 9.936328 9.910441 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7966572 0.3710958 0.3276227 -19.20323 -14.36876 -14.30424 -10.25435 -10.24055 -10.22915 -10.21282 -10.19827 -10.18268 -10.17840 -10.17714 -10.17298 -10.17293 -10.16984 -1.14002 -1.03772 -0.89443 -0.85730 -0.81878 -0.79244 -0.75081 -0.73252 -0.64972 -0.63282 -0.62598 -0.60038 -0.56918 -0.56058 -0.53229 -0.50563 -0.48458 -0.47708 -0.45310 -0.44953 -0.44003 -0.43887 -0.41708 -0.41082 -0.38968 -0.37002 -0.36212 -0.35734 -0.32218 -0.29866 -0.29259 -0.27146 -0.23885 -0.21665 -0.05148 -0.00295 0.00374 0.00884 0.01696 0.02458 0.03067 0.03072 0.03816 0.04766 0.04945 0.05183 0.05546 0.06418 0.06750 0.07976 0.07992 0.08601 0.08949 0.09417 0.10713 0.10949 0.11018 0.11765 0.13228 0.13356 0.13412 0.13472 0.14730 0.14877 0.15411 0.15986 0.16133 0.16516 0.16867 0.17801 0.18235 0.18781 0.19069 0.19333 0.19864 0.20041 0.20500 0.20590 0.20978 0.21567 0.22027 0.22398 0.22552 0.23398 0.23467 0.23616 0.23928 0.24418 0.25058 0.25395 0.25718 0.26335 0.27173 0.28100 0.28596 0.29328 0.29527 0.30490 0.31562 0.32367 0.32848 0.33425 0.33964 0.35463 0.36481 0.37192 0.37494 0.38843 0.40232 0.41344 0.42428 0.43901 0.44046 0.46210 0.47797 0.49674 0.50892 0.53548 0.53923 0.53937 0.54164 0.54530 0.54815 0.55482 0.55516 0.56979 0.58365 0.59486 0.59517 0.60828 0.61176 0.62832 0.63198 0.63753 0.66926 0.67582 0.68378 0.69872 0.70071 0.70317 0.71224 0.71791 0.73246 0.74451 0.75854 0.76717 0.78761 0.80267 0.80900 0.81757 0.82551 0.82980 0.85339 0.85697 0.86046 0.86669 0.86801 0.87266 0.89235 0.90250 0.91411 0.92575 0.93728 0.94847 0.95889 0.96198 0.97529 0.99211 0.99706 0.99926 1.01848 1.02052 1.05600 1.06138 1.07251 1.08283 1.09358 1.09494 1.10197 1.13227 1.15702 1.15752 1.17301 1.19602 1.20661 1.23141 1.25886 1.28805 1.29232 1.31184 1.32504 1.35168 1.43890 1.47293 1.49713 1.51601 1.51926 1.53686 1.54420 1.56042 1.57030 1.57814 1.58466 1.60236 1.64072 1.64416 1.65546 1.66287 1.67501 1.68188 1.69857 1.72538 1.75260 1.75893 1.76221 1.76686 1.79081 1.80810 1.82571 1.85741 1.86705 1.86946 1.87742 1.89655 1.90887 1.91612 1.91887 1.94666 1.95984 1.96283 1.98323 1.98973 2.01003 2.01473 2.02373 2.04367 2.07664 2.08885 2.11084 2.16956 2.19672 2.24275 2.25557 2.26995 2.27818 2.30511 2.33215 2.37368 2.40249 2.41582 2.42908 2.47380 2.48102 2.50463 2.53553 2.56974 2.60283 2.60589 2.63165 2.66800 2.68801 2.69617 2.70251 2.71402 2.73399 2.73574 2.75224 2.76242 2.76578 2.78048 2.78654 2.78733 2.79598 2.81961 2.82410 2.83072 2.84608 2.84648 2.88266 2.92953 2.94256 2.94355 2.98808 2.99814 3.03399 3.05537 3.08246 3.08304 3.16301 3.16537 3.18370 3.19370 3.22778 3.29571 3.33097 3.35545 3.39122 3.46108 3.48304 3.50322 3.54122 3.55663 3.57569 3.65127 3.65379 3.69501 3.86650 3.89154 3.95937 3.96229 4.00807 4.04622 4.06963 4.09721 4.10764 4.20473 4.23562 4.39191 4.56992 4.84034 4.96599 4.96775 4.99052 5.34453 5.51145 5.86288 23.63740 23.74588 23.84295 23.94621 23.95654 24.02104 24.07711 24.12883 24.15915 24.21399 24.24090 35.61472 35.80243 49.92554 1-A. 2.0815 5.6716 0.0042 6.0415 -62.1963 -71.6317 -86.4506 1.5409 -0.0091 -0.0047 11.2299 1.7945 -13.0244 1.5409 -0.0091 -0.0047 63.0663 27.5428 0.0001 3.6300 -3.0530 0.0821 7.6128 -1.1568 0.0137 -0.0266 -3146.0368 -507.9210 -99.6103 -43.0060 -0.1677 -1.5217 -0.0209 0.0013 -0.0102 -616.9394 -723.6214 -124.0023 -0.0595 -0.0292 -7.9773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671615 0.000000 2.857793 2.243795 0.000000 4.610717 1.379667 2.295402 0.000000 4.197010 2.214794 1.385323 1.415517 0.000000 2.404636 1.374861 1.320366 2.217654 2.149560 0.000000 1.368628 2.455271 2.462068 3.593866 3.559891 1.441965 0.000000 5.996707 2.539923 3.620281 1.393893 2.463884 3.595598 4.927961 0.000000 5.372036 3.545074 2.524890 2.436380 1.399788 3.525586 4.899926 2.862943 0.000000 6.837296 3.718364 4.148455 2.371540 2.781562 4.515541 5.934980 1.392169 2.442498 0.000000 2.240118 3.085566 3.765849 4.421969 4.710951 2.572204 1.368053 5.615423 6.095711 6.789604 0.000000 6.576670 4.103536 3.727930 2.755427 2.390701 4.488421 5.923581 2.444652 1.390571 1.409442 6.990542 0.000000 2.238107 4.435444 4.656102 5.720281 5.799357 3.668994 2.239745 6.975076 7.133204 8.089470 1.429005 8.157023 0.000000 1.364413 4.650265 4.195822 5.758463 5.502478 3.549919 2.196717 7.113367 6.718822 8.060442 2.232421 7.891985 1.360291 0.000000 4.098439 1.010810 3.208421 2.141473 3.200923 2.134083 2.752647 2.933285 4.486162 4.267490 2.911484 4.887232 4.336867 4.841028 0.000000 6.549906 2.898529 4.463236 2.168713 3.449503 4.168844 5.352053 1.083830 3.946771 2.167167 5.801265 3.433655 7.214711 7.544001 2.916587 0.000000 5.516382 4.376593 2.845472 3.423950 2.162810 4.063147 5.307370 3.947127 1.084186 3.431406 6.599072 2.164774 7.482182 6.879848 5.362680 5.030954 0.000000 3.281227 3.008784 4.292368 4.385407 4.985240 2.988093 2.187819 5.394902 6.382923 6.680892 1.079345 7.096693 2.252858 3.280071 2.489773 5.380685 7.029166 0.000000 7.502573 5.186361 4.646250 3.839544 3.377839 5.513624 6.936554 3.413824 2.143201 2.155882 8.042312 1.084396 9.175357 8.840210 5.968633 4.314506 2.491208 8.174930 0.000000 3.278039 5.337936 5.725266 6.666807 6.837815 4.694153 3.287409 7.866773 8.186597 9.037128 2.252865 9.175834 1.078929 2.180750 5.097464 8.011418 8.556690 2.736765 10.207025 0.000000 2.075254 5.637623 4.895280 6.667543 6.256959 4.451046 3.191655 8.044590 7.376131 8.912370 3.302819 8.622918 2.244895 1.078188 5.891690 8.535842 7.399861 4.334467 9.517752 2.746687 0.000000 7.898651 4.649689 5.232092 3.360797 3.865613 5.551330 6.952550 2.142207 3.412849 1.084323 7.734168 2.157519 9.068963 9.101124 5.068488 2.490908 4.313617 7.535946 2.465886 9.986978 9.972221 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7604772 0.3657051 0.3230084 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 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= 356 RedAO= T EigKep= 1.51D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.99D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 8.18920266e-01 2.23138592e+00 1.63384471e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005033678 0.016873388 0.000040537 -0.002200424 -0.011922590 -0.000022120 -0.000747981 0.014113990 0.000011581 0.006239358 -0.003649378 -0.000005375 0.008240013 0.004729400 0.000000757 -0.016552752 -0.002378350 0.000027303 0.012168201 -0.007016887 -0.000041773 -0.000573492 -0.004539758 -0.000018686 -0.000034999 0.005208725 0.000010483 0.005267333 -0.001908770 0.000023191 -0.001536298 -0.009546261 -0.000023785 0.004388089 0.001948251 0.000032320 -0.005360081 -0.005431614 -0.000052736 -0.015343882 0.004582012 0.000031541 -0.001475721 -0.001714454 -0.000005732 -0.000568534 -0.001187385 -0.000000158 -0.000536133 0.001166221 -0.000000028 0.000669851 -0.000052414 0.000009834 0.001274850 0.000785275 -0.000021028 -0.000690588 -0.000089630 0.000015161 0.000934863 0.000645638 0.000006110 0.001404651 -0.000615411 -0.000017397 0.016873388 0.005225610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -608.896662870501 -608.896665825677 -0.000002955176 -608.896665862660 -0.000000036983 -608.896665862654 0.000000000006 -608.896665864460 -0.000000001806 -608.896665864481 -0.000000000021 -608.896665864506 -0.000000000025 -608.896665865 7 6.063465374143e+02 -3.005371135854e+03 9.964066033904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 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) PT13727.200S Tue Mar 15 13:03:51 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.063441 -0.185920 -0.269760 0.532458 0.469306 0.420002 0.013430 -0.720456 -0.587302 -0.212860 -0.443859 -0.219295 -0.268757 0.059920 0.361698 0.147557 0.148854 0.163561 0.156200 0.168010 0.172563 0.158091 -0.00000 -19.20243 -14.37036 -14.30769 -10.25870 -10.24440 -10.23236 -10.21675 -10.20214 -10.18655 -10.18110 -10.18084 -10.17594 -10.17588 -10.17281 -1.12734 -1.02889 -0.88937 -0.85457 -0.81703 -0.78892 -0.74977 -0.73034 -0.64899 -0.63050 -0.62201 -0.59823 -0.56887 -0.55802 -0.53057 -0.50422 -0.47791 -0.47601 -0.44858 -0.44753 -0.44017 -0.43833 -0.41810 -0.41055 -0.39077 -0.37066 -0.36264 -0.35588 -0.32034 -0.29863 -0.29278 -0.27152 -0.23896 -0.21714 -0.05543 -0.00561 0.00366 0.00572 0.01685 0.02443 0.02814 0.03057 0.03799 0.04740 0.04919 0.05111 0.05502 0.06410 0.06739 0.07883 0.07901 0.08551 0.08940 0.09246 0.10612 0.10755 0.10945 0.11638 0.13007 0.13143 0.13301 0.13395 0.14424 0.14773 0.15317 0.15849 0.16019 0.16332 0.16619 0.17753 0.18049 0.18532 0.18960 0.19227 0.19662 0.19942 0.20369 0.20538 0.20849 0.21312 0.21892 0.22250 0.22443 0.22987 0.23353 0.23515 0.23792 0.24217 0.24852 0.25264 0.25622 0.26092 0.26962 0.27781 0.28453 0.28984 0.29129 0.30129 0.31468 0.32127 0.32447 0.33169 0.33729 0.35142 0.36052 0.37051 0.37180 0.38390 0.39900 0.40545 0.41767 0.43119 0.43325 0.45622 0.47315 0.49207 0.50286 0.53190 0.53455 0.53564 0.53912 0.54320 0.54483 0.54836 0.55602 0.57077 0.58408 0.58879 0.59568 0.60135 0.61099 0.62696 0.62883 0.63641 0.66603 0.67233 0.68372 0.69751 0.69783 0.70206 0.70861 0.71468 0.72901 0.73954 0.75491 0.76333 0.78324 0.79991 0.80576 0.81609 0.82141 0.82837 0.84941 0.85176 0.85529 0.86337 0.86566 0.87095 0.89038 0.89858 0.91354 0.92187 0.93404 0.94358 0.95603 0.96228 0.97490 0.98924 0.99626 0.99707 1.01602 1.01813 1.05077 1.05835 1.06977 1.07997 1.08796 1.09596 1.09873 1.12881 1.15016 1.15476 1.16774 1.19291 1.20515 1.22543 1.25113 1.28483 1.29369 1.31098 1.32171 1.35206 1.43944 1.46879 1.48900 1.50818 1.51200 1.53438 1.54010 1.55539 1.56565 1.57102 1.57958 1.59753 1.63131 1.63735 1.64563 1.65571 1.66828 1.67471 1.69325 1.71304 1.74948 1.75108 1.75436 1.75966 1.78370 1.79936 1.81770 1.84920 1.85859 1.86594 1.87149 1.88904 1.90140 1.90816 1.91234 1.93794 1.95412 1.95527 1.97638 1.98255 2.00708 2.01370 2.01891 2.03686 2.07109 2.07846 2.10136 2.15767 2.18944 2.23526 2.24185 2.25713 2.26951 2.29781 2.32270 2.36308 2.39203 2.40980 2.41805 2.46118 2.47161 2.49108 2.52428 2.55374 2.58549 2.58736 2.62102 2.66347 2.68270 2.68414 2.69499 2.70911 2.73037 2.73121 2.74334 2.75411 2.76144 2.76971 2.78000 2.78324 2.78445 2.80701 2.81701 2.82010 2.83831 2.84177 2.87711 2.92253 2.93027 2.93641 2.97063 2.98032 3.01234 3.02626 3.05430 3.07558 3.14193 3.14393 3.15652 3.17228 3.20837 3.27694 3.31144 3.34178 3.37230 3.44395 3.47117 3.48705 3.52144 3.54234 3.54785 3.62934 3.63295 3.67224 3.84801 3.88649 3.94952 3.95260 4.00270 4.03818 4.05389 4.08794 4.09803 4.19784 4.21583 4.37762 4.55348 4.82689 4.93842 4.96929 4.97067 5.31707 5.48685 5.81913 23.62494 23.72573 23.82442 23.92163 23.93213 23.99684 24.04710 24.10325 24.13013 24.18514 24.21198 35.59743 35.77375 49.91400 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 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.081618 -0.197140 -0.263866 0.533066 0.461417 0.395457 -0.007901 -0.707242 -0.581656 -0.212482 -0.402349 -0.218210 -0.270157 0.055593 0.363050 0.149963 0.151474 0.166203 0.158514 0.171093 0.176351 0.160439 -0.00000 8.28064400e-01 2.27172807e+00 1.35511023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1047 5.7742 0.0344 6.1459 -61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140 12.0905 1.5025 -13.5930 1.8416 -0.0761 -0.0140 65.4928 28.0155 0.5751 3.4433 -2.6956 -0.3594 7.7315 -1.0782 0.0912 -1.6910 -3160.8076 -512.6629 -100.9230 -43.0111 1.3561 -0.6693 0.3925 1.1285 -0.3782 -623.3713 -734.7190 -125.3064 -3.1544 -0.6032 -7.8184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -608.8966659 5.397E-9 8.673E-6 9.0243436,1.0816869,-10.1060305,1.2631709,0.0413763,0.0397676 C01 [X(C11H8N2O1)] -0.8583972 -2.2604672 0.008068 -0.000002265 0.000016069 -0.000008767 -0.000007118 0.000003542 -0.000014273 0.000003581 0.000000691 0.000004375 0.000000095 -0.000003946 0.000006268 -0.000001742 -0.000001200 0.000007064 0.000004151 -0.000001165 0.000000806 0.000001527 -0.000007655 -0.000012774 -0.000002078 -0.000006522 0.000006093 0.000005821 -0.000005625 0.000011324 -0.000002004 -0.000009456 0.000012304 -0.000004680 0.000009344 -0.000008168 0.000001156 -0.000006933 0.000014765 -0.000001333 0.000005822 -0.000020295 0.000007638 0.000009993 -0.000008939 -0.000004144 -0.000000736 0.000004977 -0.000005050 -0.000005817 0.000005329 0.000006418 -0.000005577 0.000012953 -0.000001841 0.000006642 -0.000012616 0.000003302 -0.000010144 0.000018812 -0.000002470 0.000013073 -0.000020913 0.000003364 0.000010352 -0.000013668 -0.000002327 -0.000010749 0.000015344 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization fuberidazole CONF2 octanol EM64L-G16RevC.01 60 C1[X(C11H8N2O)] 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Optimization fuberidazole CONF2 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 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/octanol/CONF2/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 R23 R24 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3686 1.3644 1.3797 1.3749 1.0108 1.3853 1.3204 1.4155 1.3939 1.3998 1.442 1.3681 1.3922 1.0838 1.3906 1.0842 1.4094 1.0843 1.429 1.0793 1.0844 1.3603 1.0789 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 2 2 3 4 4 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 13 13 13 14 14 14 14 6 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 106.9818 107.2385 126.5417 126.2197 105.1832 104.8061 132.628 122.5659 110.073 130.0697 119.857 112.6987 121.2823 126.0178 117.6201 109.8803 132.499 116.6883 121.6551 121.6565 117.9117 120.552 121.5362 121.5204 119.249 119.2306 106.3833 126.3401 127.2764 121.4565 119.47 119.0735 106.3016 127.3149 126.3835 110.4529 115.8441 133.703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 7 7 6 6 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 20 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 11 13 21 5 8 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 179.8492 0.0812 -0.0311 179.9426 0.1785 -179.7945 -179.795 0.232 -0.2105 179.4212 179.7631 -0.6052 -0.0231 179.7658 0.1431 -179.4678 -0.0993 -179.9131 179.8771 0.0634 179.9097 -0.0387 -0.0593 179.9923 -179.7773 0.1417 -0.0059 179.9131 176.1959 -4.1 -4.2241 175.48 -0.0974 179.7279 -179.8186 0.0067 0.0005 -179.9447 179.9489 0.0037 -0.0516 179.9388 -179.9697 0.0207 0.0557 -179.9347 -179.999 0.0106 0.0759 -179.9938 -179.7473 0.1831 -0.0279 -179.9951 -179.9591 0.0737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00437 0.00482 0.01158 0.01284 0.01344 0.01510 0.01643 0.01700 0.01888 0.02066 0.02189 0.02345 0.02365 0.02824 0.03079 0.03672 0.04512 0.04634 0.05393 0.08972 0.09936 0.10140 0.10551 0.10623 0.10748 0.11836 0.12163 0.15516 0.16085 0.17665 0.19232 0.19328 0.21152 0.22814 0.24506 0.24902 0.26630 0.30920 0.32223 0.33266 0.34957 0.35433 0.35712 0.35796 0.35835 0.37040 0.37374 0.37519 0.38965 0.40029 0.40889 0.42193 0.43126 0.43541 0.45408 0.46143 0.46447 0.49591 0.53195 0.54403 Angle between quadratic step and forces= 60.96 degrees. 1 2 0.00014459 0.00000003 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.58633 2.57837 2.60719 2.59811 1.91015 2.61788 2.49513 2.67494 2.63408 2.64522 2.72492 2.58525 2.63082 2.04814 2.62780 2.04881 2.66346 2.04907 2.70043 2.03967 2.04921 2.57058 2.03888 2.03748 1.86718 1.87167 2.20857 2.20295 1.83579 1.82921 2.31480 2.13918 1.92114 2.27014 2.09190 1.96696 2.11678 2.19943 2.05286 1.91777 2.31254 2.03660 2.12328 2.12331 2.05795 2.10403 2.12121 2.12093 2.08129 2.08097 1.85674 2.20505 2.22139 2.11982 2.08514 2.07822 1.85531 2.22206 2.20581 1.92777 2.02186 2.33356 3.13896 0.00142 -0.00054 3.14059 0.00312 -3.13801 -3.13802 0.00405 -0.00367 3.13149 3.13746 -0.01056 -0.00040 3.13750 0.00250 -3.13230 -0.00173 -3.14008 3.13945 0.00111 3.14002 -0.00068 -0.00104 3.14146 -3.13771 0.00247 -0.00010 3.14008 3.07520 -0.07156 -0.07372 3.06270 -0.00170 3.13684 -3.13843 0.00012 0.00001 -3.14063 3.14070 0.00006 -0.00090 3.14053 -3.14106 0.00036 0.00097 -3.14045 -3.14157 0.00018 0.00132 -3.14148 -3.13718 0.00320 -0.00049 -3.14151 -3.14088 0.00129 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00010 -0.00005 0.00073 0.00078 0.00011 0.00004 -0.00072 -0.00079 -0.00000 -0.00000 -0.00007 0.00001 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00013 -0.00009 -0.00021 -0.00017 0.00003 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00000 0.00004 0.00002 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00000 -0.00010 -0.00005 0.00073 0.00078 0.00011 0.00004 -0.00072 -0.00079 -0.00000 -0.00000 -0.00007 0.00001 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00013 -0.00009 -0.00021 -0.00017 0.00003 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00003 -0.00001 -0.00000 0.00004 0.00002 0.00003 0.00000 2.58636 2.57835 2.60720 2.59810 1.91016 2.61787 2.49513 2.67495 2.63408 2.64522 2.72492 2.58524 2.63082 2.04814 2.62779 2.04881 2.66346 2.04907 2.70043 2.03967 2.04921 2.57058 2.03888 2.03748 1.86717 1.87166 2.20856 2.20296 1.83579 1.82921 2.31480 2.13918 1.92114 2.27015 2.09190 1.96697 2.11678 2.19941 2.05284 1.91777 2.31257 2.03659 2.12329 2.12330 2.05795 2.10403 2.12120 2.12093 2.08129 2.08097 1.85675 2.20501 2.22142 2.11982 2.08514 2.07823 1.85531 2.22208 2.20579 1.92778 2.02187 2.33354 3.13898 0.00141 -0.00057 3.14059 0.00301 -3.13806 -3.13729 0.00483 -0.00356 3.13153 3.13674 -0.01135 -0.00041 3.13750 0.00243 -3.13230 -0.00167 -3.14001 3.13947 0.00113 3.13996 -0.00074 -0.00103 3.14146 -3.13773 0.00245 -0.00013 3.14005 3.07507 -0.07165 -0.07394 3.06253 -0.00167 3.13684 -3.13843 0.00008 -0.00001 -3.14064 3.14068 0.00005 -0.00089 3.14053 -3.14106 0.00037 0.00099 -3.14044 -3.14157 0.00020 0.00128 -3.14152 -3.13719 0.00319 -0.00044 -3.14149 -3.14085 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000980 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.064439e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3686 1.3644 1.3797 1.3749 1.0108 1.3853 1.3204 1.4155 1.3939 1.3998 1.442 1.3681 1.3922 1.0838 1.3906 1.0842 1.4094 1.0843 1.429 1.0793 1.0844 1.3603 1.0789 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 4 4 6 5 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 2 2 3 4 4 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 13 13 13 14 14 14 14 6 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 106.9818 107.2385 126.5417 126.2197 105.1832 104.8061 132.628 122.5659 110.073 130.0697 119.857 112.6987 121.2823 126.0178 117.6201 109.8803 132.499 116.6883 121.6551 121.6565 117.9117 120.552 121.5362 121.5204 119.249 119.2306 106.3833 126.3401 127.2764 121.4565 119.47 119.0735 106.3016 127.3149 126.3835 110.4529 115.8441 133.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 14 7 7 6 6 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 4 4 4 4 6 6 6 6 5 5 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 11 13 21 5 8 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 179.8492 0.0812 -0.0311 179.9426 0.1785 -179.7945 -179.795 0.232 -0.2105 179.4212 179.7631 -0.6052 -0.0231 179.7658 0.1431 -179.4678 -0.0993 -179.9131 179.8771 0.0634 179.9097 -0.0387 -0.0593 179.9923 -179.7773 0.1417 -0.0059 179.9131 176.1959 -4.1 -4.2241 175.48 -0.0974 179.7279 -179.8186 0.0067 0.0005 -179.9447 179.9489 0.0037 -0.0516 179.9388 -179.9697 0.0207 0.0557 -179.9347 -179.999 0.0106 0.0759 -179.9938 -179.7473 0.1831 -0.0279 -179.9951 -179.9591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 370 A 356 A 356 568 370 48 48 793.7362556497 22 22 22 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 -0.0148874418 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.671615 0.000000 2.857793 2.243795 0.000000 4.610717 1.379667 2.295402 0.000000 4.197010 2.214794 1.385323 1.415517 0.000000 2.404636 1.374861 1.320366 2.217654 2.149560 0.000000 1.368628 2.455271 2.462068 3.593866 3.559891 1.441965 0.000000 5.996707 2.539923 3.620281 1.393893 2.463884 3.595598 4.927961 0.000000 5.372036 3.545074 2.524890 2.436380 1.399788 3.525586 4.899926 2.862943 0.000000 6.837296 3.718364 4.148455 2.371540 2.781562 4.515541 5.934980 1.392169 2.442498 0.000000 2.240118 3.085566 3.765849 4.421969 4.710951 2.572204 1.368053 5.615423 6.095711 6.789604 0.000000 6.576670 4.103536 3.727930 2.755427 2.390701 4.488421 5.923581 2.444652 1.390571 1.409442 6.990542 0.000000 2.238107 4.435444 4.656102 5.720281 5.799357 3.668994 2.239745 6.975076 7.133204 8.089470 1.429005 8.157023 0.000000 1.364413 4.650265 4.195822 5.758463 5.502478 3.549919 2.196717 7.113367 6.718822 8.060442 2.232421 7.891985 1.360291 0.000000 4.098439 1.010810 3.208421 2.141473 3.200923 2.134083 2.752647 2.933285 4.486162 4.267490 2.911484 4.887232 4.336867 4.841028 0.000000 6.549906 2.898529 4.463236 2.168713 3.449503 4.168844 5.352053 1.083830 3.946771 2.167167 5.801265 3.433655 7.214711 7.544001 2.916587 0.000000 5.516382 4.376593 2.845472 3.423950 2.162810 4.063147 5.307370 3.947127 1.084186 3.431406 6.599072 2.164774 7.482182 6.879848 5.362680 5.030954 0.000000 3.281227 3.008784 4.292368 4.385407 4.985240 2.988093 2.187819 5.394902 6.382923 6.680892 1.079345 7.096693 2.252858 3.280071 2.489773 5.380685 7.029166 0.000000 7.502573 5.186361 4.646250 3.839544 3.377839 5.513624 6.936554 3.413824 2.143201 2.155882 8.042312 1.084396 9.175357 8.840210 5.968633 4.314506 2.491208 8.174930 0.000000 3.278039 5.337936 5.725266 6.666807 6.837815 4.694153 3.287409 7.866773 8.186597 9.037128 2.252865 9.175834 1.078929 2.180750 5.097464 8.011418 8.556690 2.736765 10.207025 0.000000 2.075254 5.637623 4.895280 6.667543 6.256959 4.451046 3.191655 8.044590 7.376131 8.912370 3.302819 8.622918 2.244895 1.078188 5.891690 8.535842 7.399861 4.334467 9.517752 2.746687 0.000000 7.898651 4.649689 5.232092 3.360797 3.865613 5.551330 6.952550 2.142207 3.412849 1.084323 7.734168 2.157519 9.068963 9.101124 5.068488 2.490908 4.313617 7.535946 2.465886 9.986978 9.972221 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7604772 0.3657051 0.3230084 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= 356 RedAO= T EigKep= 1.51D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.99D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896665864531 -608.896665865 1 6.063465356656e+02 -3.005371135839e+03 9.964066051241e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6774 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2044623363. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.13D-14 1.45D-09 XBig12= 4.09D+02 1.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.13D-14 1.45D-09 XBig12= 4.77D+01 8.10D-01. 66 vectors produced by pass 2 Test12= 2.13D-14 1.45D-09 XBig12= 3.47D-01 8.51D-02. 66 vectors produced by pass 3 Test12= 2.13D-14 1.45D-09 XBig12= 1.40D-03 4.35D-03. 66 vectors produced by pass 4 Test12= 2.13D-14 1.45D-09 XBig12= 2.93D-06 1.65D-04. 66 vectors produced by pass 5 Test12= 2.13D-14 1.45D-09 XBig12= 5.57D-09 7.72D-06. 29 vectors produced by pass 6 Test12= 2.13D-14 1.45D-09 XBig12= 9.11D-12 3.28D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.45D-09 XBig12= 1.19D-14 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 428 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.374 8.012 203.121 -0.070 0.007 104.902 374.714 11.599 252.522 -0.038 -0.169 119.984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6197.600S Tue Mar 15 13:16:48 2022 -19.20243 -14.37036 -14.30769 -10.25870 -10.24440 -10.23236 -10.21675 -10.20214 -10.18655 -10.18110 -10.18084 -10.17594 -10.17588 -10.17281 -1.12734 -1.02889 -0.88937 -0.85457 -0.81703 -0.78892 -0.74977 -0.73034 -0.64899 -0.63050 -0.62201 -0.59823 -0.56887 -0.55802 -0.53057 -0.50422 -0.47791 -0.47601 -0.44858 -0.44753 -0.44017 -0.43833 -0.41810 -0.41055 -0.39077 -0.37066 -0.36264 -0.35588 -0.32034 -0.29863 -0.29278 -0.27152 -0.23896 -0.21714 -0.05543 -0.00561 0.00366 0.00572 0.01685 0.02443 0.02814 0.03057 0.03799 0.04740 0.04919 0.05111 0.05502 0.06410 0.06739 0.07883 0.07901 0.08551 0.08940 0.09246 0.10612 0.10755 0.10945 0.11638 0.13007 0.13143 0.13301 0.13395 0.14424 0.14773 0.15317 0.15849 0.16019 0.16332 0.16619 0.17753 0.18049 0.18532 0.18960 0.19227 0.19662 0.19942 0.20369 0.20538 0.20849 0.21312 0.21892 0.22250 0.22443 0.22987 0.23353 0.23515 0.23792 0.24217 0.24852 0.25264 0.25622 0.26092 0.26962 0.27781 0.28453 0.28984 0.29129 0.30129 0.31468 0.32127 0.32447 0.33169 0.33729 0.35142 0.36052 0.37051 0.37180 0.38390 0.39900 0.40545 0.41767 0.43119 0.43325 0.45622 0.47315 0.49207 0.50286 0.53190 0.53455 0.53564 0.53912 0.54320 0.54483 0.54836 0.55602 0.57077 0.58408 0.58879 0.59568 0.60135 0.61099 0.62696 0.62883 0.63641 0.66603 0.67233 0.68372 0.69751 0.69783 0.70206 0.70861 0.71468 0.72901 0.73954 0.75491 0.76333 0.78324 0.79991 0.80576 0.81609 0.82141 0.82837 0.84941 0.85176 0.85529 0.86337 0.86566 0.87095 0.89038 0.89858 0.91354 0.92187 0.93404 0.94358 0.95603 0.96228 0.97490 0.98924 0.99626 0.99707 1.01602 1.01813 1.05077 1.05835 1.06977 1.07997 1.08796 1.09596 1.09873 1.12881 1.15016 1.15476 1.16774 1.19291 1.20515 1.22543 1.25113 1.28483 1.29369 1.31098 1.32171 1.35206 1.43944 1.46879 1.48900 1.50818 1.51200 1.53438 1.54010 1.55539 1.56565 1.57102 1.57958 1.59753 1.63131 1.63735 1.64563 1.65571 1.66828 1.67471 1.69325 1.71304 1.74948 1.75108 1.75436 1.75966 1.78370 1.79936 1.81770 1.84920 1.85859 1.86594 1.87149 1.88904 1.90140 1.90816 1.91234 1.93794 1.95412 1.95527 1.97638 1.98255 2.00708 2.01370 2.01891 2.03686 2.07109 2.07846 2.10136 2.15767 2.18944 2.23526 2.24185 2.25713 2.26951 2.29781 2.32270 2.36308 2.39203 2.40980 2.41805 2.46118 2.47161 2.49108 2.52428 2.55374 2.58549 2.58736 2.62102 2.66347 2.68270 2.68414 2.69499 2.70911 2.73037 2.73121 2.74334 2.75411 2.76144 2.76971 2.78000 2.78324 2.78445 2.80701 2.81701 2.82010 2.83831 2.84177 2.87711 2.92253 2.93027 2.93641 2.97063 2.98032 3.01234 3.02626 3.05430 3.07558 3.14193 3.14393 3.15652 3.17228 3.20837 3.27694 3.31144 3.34178 3.37230 3.44395 3.47117 3.48705 3.52144 3.54234 3.54785 3.62934 3.63295 3.67224 3.84801 3.88649 3.94952 3.95260 4.00270 4.03818 4.05389 4.08794 4.09803 4.19784 4.21583 4.37762 4.55348 4.82689 4.93842 4.96929 4.97067 5.31707 5.48685 5.81913 23.62494 23.72573 23.82442 23.92163 23.93213 23.99684 24.04710 24.10325 24.13013 24.18514 24.21198 35.59743 35.77375 49.91400 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 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.081618 -0.197141 -0.263865 0.533066 0.461417 0.395457 -0.007901 -0.707242 -0.581656 -0.212481 -0.402349 -0.218210 -0.270157 0.055593 0.363050 0.149963 0.151474 0.166203 0.158514 0.171093 0.176351 0.160439 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.081618 0.165909 -0.263865 0.533066 0.461417 0.395457 -0.007901 -0.557279 -0.430182 -0.052043 -0.236146 -0.059696 -0.099064 0.231944 0.00000 8.28064177e-01 2.27172559e+00 1.35507414e-02 3.63373681e+02 8.01249436e+00 2.03121246e+02 -6.99159352e-02 7.15231108e-03 1.04901672e+02 -22.6003 -0.0007 0.0004 0.0005 10.6359 12.2009 61.0192 73.8222 107.1687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.2257 73.6558 106.9952 200.1605 255.6639 323.7885 341.6122 352.4309 442.8168 496.8272 540.2327 586.2376 590.8941 602.0732 631.2361 654.5185 732.9797 750.0161 755.6310 764.9907 808.9230 835.6928 856.9582 896.3129 898.0717 906.5728 915.9926 947.4102 979.6869 985.0377 1019.9465 1025.0628 1089.5103 1111.1241 1130.2237 1167.4554 1175.8735 1233.4893 1244.1809 1252.4366 1291.0269 1331.3967 1377.1032 1407.5112 1441.2278 1452.9642 1478.8258 1512.7335 1546.8685 1615.8975 1638.7032 1664.7236 3166.3443 3176.8770 3186.5853 3192.5601 3240.4433 3250.3417 3274.2406 3613.1336 4.6006 5.3866 5.0518 5.6486 5.0867 7.6353 5.0268 6.1417 3.0569 1.1995 5.1458 3.5402 7.4999 2.8436 6.6073 5.0113 3.5820 1.7585 1.2816 3.0222 5.0406 1.4088 1.4284 1.4840 4.5066 5.4007 5.7801 1.3728 4.3106 1.2722 1.5827 1.7655 3.7291 2.1464 1.4803 1.1604 1.9979 1.9350 2.5514 1.9585 3.5435 2.5112 3.7486 2.7787 5.3555 3.8182 3.1033 3.1183 4.2895 6.2680 7.6918 7.2405 1.0867 1.0897 1.0947 1.0975 1.0930 1.0987 1.1066 1.0821 0.0098 0.0172 0.0341 0.1333 0.1959 0.4716 0.3456 0.4495 0.3532 0.1744 0.8848 0.7168 1.5429 0.6073 1.5512 1.2649 1.1339 0.5828 0.4311 1.0420 1.9433 0.5797 0.6180 0.7024 2.1415 2.6152 2.8574 0.7260 2.4376 0.7273 0.9701 1.0930 2.6081 1.5613 1.1141 0.9318 1.6276 1.7346 2.3270 1.8100 3.4798 2.6227 4.1884 3.2434 6.5541 4.7491 3.9986 4.2043 6.0473 9.6429 12.1697 11.8223 6.4193 6.4796 6.5491 6.5908 6.7618 6.8387 6.9899 8.3228 1.6815 2.2904 1.3441 0.1161 6.8580 0.5961 2.4119 0.2801 10.9292 147.1618 13.9242 0.7736 5.9120 22.8765 1.5273 0.2074 18.7048 92.1733 107.4321 60.1611 2.5030 13.9125 0.3887 0.6665 10.4842 11.8856 19.0666 3.7102 27.2520 0.0015 74.6298 13.7281 33.9833 8.8115 11.1241 0.5950 2.6115 10.4966 4.9551 18.6206 123.2393 34.7016 50.2839 15.0427 98.7528 115.8793 10.6323 2.5012 103.8590 22.8619 11.3241 59.6804 1.3035 7.3611 20.9488 18.6784 6.1591 2.1099 3.8158 179.2212 -0.01 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14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 184.06366 653.77870 4934.96332 5587.28898 0.99999 0.00381 -1.4E-4 -0.00381 0.99999 1.0E-5 1.4E-4 -1.0E-5 1.0 asymmetric 1 0.13248 0.01755 0.01550 2.76048 0.36571 0.32301 440240.5 86.65 105.97 153.94 287.99 367.84 465.86 491.50 507.07 637.11 714.82 777.27 843.47 850.16 866.25 908.21 941.71 1054.59 1079.11 1087.18 1100.65 1163.86 1202.38 1232.97 1289.59 1292.12 1304.36 1317.91 1363.11 1409.55 1417.25 1467.48 1474.84 1567.56 1598.66 1626.14 1679.71 1691.82 1774.72 1790.10 1801.98 1857.50 1915.58 1981.34 2025.09 2073.61 2090.49 2127.70 2176.49 2225.60 2324.92 2357.73 2395.17 4555.66 4570.82 4584.79 4593.38 4662.28 4676.52 4710.90 5198.49 0.167679 0.177663 0.178607 0.131361 -608.728987 -608.719003 -608.718059 -608.765305 111.485 40.531 99.438 0.000 0.000 0.000 0.889 2.981 41.537 0.889 2.981 31.267 109.708 34.569 26.634 1 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0.908098 4 0.161456e+01 0.208054 0.479063 5 0.141083e+01 0.149475 0.344179 6 0.126520e+01 0.102159 0.235230 7 0.123814e+01 0.092769 0.213609 8 0.122332e+01 0.087540 0.201568 9 0.113381e+01 0.054542 0.125587 10 0.110004e+01 0.041409 0.095347 11 0.107963e+01 0.033275 0.076618 12 0.106278e+01 0.026444 0.060889 13 0.106130e+01 0.025838 0.059495 14 0.105789e+01 0.024442 0.056281 0.100000e+01 0.000000 0.000000 0.981535e+08 7.991906 18.402044 0.151986e+07 6.181804 14.234129 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1047 5.7742 0.0344 6.1459 -61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140 12.0905 1.5025 -13.5930 1.8416 -0.0761 -0.0140 65.4928 28.0155 0.5751 3.4433 -2.6956 -0.3594 7.7315 -1.0782 0.0912 -1.6910 -3160.8075 -512.6630 -100.9230 -43.0112 1.3561 -0.6693 0.3925 1.1285 -0.3782 -623.3714 -734.7190 -125.3064 -3.1544 -0.6032 -7.8184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -608.8966659 4.873E-9 8.676E-6 0.1676787 0.1776629 -608.719003 -608.7180588 -608.765305 9.0243556,1.0816802,-10.1060358,1.2631722,0.0413754,0.0397674 C01 [X(C11H8N2O1)] -0.8583969 -2.2604647 0.0080676 -0.2190639 -0.3056422 -0.0180807 -0.2975561 -0.9597625 -0.0451689 0.0076656 -0.0468995 -0.14992 -0.8111239 0.0479161 -0.0006584 -0.045392 -0.9132278 0.0113614 -0.0075391 -0.001966 -0.292234 -0.96548 -0.2281286 0.0049329 -0.2393145 -0.7865813 0.0059368 -0.0071455 0.0112786 -0.3870488 0.2672212 0.1674984 -0.0078137 0.5824118 -0.025423 0.0011305 -0.00501 -0.0000334 0.0952057 0.3899858 -0.0249967 -0.0031808 -0.4212435 -0.0133045 0.0031212 -0.0052246 0.0028116 0.0325203 1.2752777 0.0377952 0.0117588 0.0156276 1.1955012 -0.0255815 0.0387894 -0.0204553 0.2244169 -0.2445255 0.0191169 -0.0030456 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0.1323322 0.0655378 0.0025525 0.0719348 0.0355 -0.009663 -0.0003107 -0.0093715 0.2183238 -0.0965776 -0.1022228 0.0034024 -0.1026726 0.0439883 0.0034452 0.00505 0.0038985 0.1939442 -0.0171733 -0.0560599 -0.003897 -0.0386727 0.1328747 -0.0052011 -0.0009327 -0.0053384 0.2223002 0.0943808 0.0063382 -0.0002136 0.0212027 0.0782927 -0.0085746 -0.0055906 -0.0088355 0.2375991 -0.091621 0.0963659 -0.0003673 0.0944319 0.0518556 0.0020842 -0.0012936 0.0021634 0.1924094 363.5594025|5.8643502|202.9347189|-0.1691224|0.2606729|104.9024774 -0.000002266 0.000016111 -0.000008768 -0.000007168 0.000003438 -0.000014268 0.000003583 0.000000587 0.000004373 0.000000267 -0.000003904 0.000006260 -0.000002030 -0.000001159 0.000007062 0.000004195 -0.000000855 0.000000815 0.000001524 -0.000007686 -0.000012774 -0.000001984 -0.000006518 0.000006089 0.000005936 -0.000005673 0.000011323 -0.000002001 -0.000009431 0.000012303 -0.000004763 0.000009333 -0.000008163 0.000001155 -0.000006979 0.000014767 -0.000001314 0.000005851 -0.000020292 0.000007631 0.000009920 -0.000008945 -0.000004167 -0.000000816 0.000004979 -0.000005054 -0.000005825 0.000005329 0.000006414 -0.000005577 0.000012953 -0.000001834 0.000006640 -0.000012616 0.000003294 -0.000010145 0.000018812 -0.000002450 0.000013082 -0.000020913 0.000003376 0.000010348 -0.000013667 -0.000002345 -0.000010743 0.000015344 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #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 fuberidazole CONF2 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 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 793.7362556497 22 22 22 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 -0.0148874418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.671615 0.000000 2.857793 2.243795 0.000000 4.610717 1.379667 2.295402 0.000000 4.197010 2.214794 1.385323 1.415517 0.000000 2.404636 1.374861 1.320366 2.217654 2.149560 0.000000 1.368628 2.455271 2.462068 3.593866 3.559891 1.441965 0.000000 5.996707 2.539923 3.620281 1.393893 2.463884 3.595598 4.927961 0.000000 5.372036 3.545074 2.524890 2.436380 1.399788 3.525586 4.899926 2.862943 0.000000 6.837296 3.718364 4.148455 2.371540 2.781562 4.515541 5.934980 1.392169 2.442498 0.000000 2.240118 3.085566 3.765849 4.421969 4.710951 2.572204 1.368053 5.615423 6.095711 6.789604 0.000000 6.576670 4.103536 3.727930 2.755427 2.390701 4.488421 5.923581 2.444652 1.390571 1.409442 6.990542 0.000000 2.238107 4.435444 4.656102 5.720281 5.799357 3.668994 2.239745 6.975076 7.133204 8.089470 1.429005 8.157023 0.000000 1.364413 4.650265 4.195822 5.758463 5.502478 3.549919 2.196717 7.113367 6.718822 8.060442 2.232421 7.891985 1.360291 0.000000 4.098439 1.010810 3.208421 2.141473 3.200923 2.134083 2.752647 2.933285 4.486162 4.267490 2.911484 4.887232 4.336867 4.841028 0.000000 6.549906 2.898529 4.463236 2.168713 3.449503 4.168844 5.352053 1.083830 3.946771 2.167167 5.801265 3.433655 7.214711 7.544001 2.916587 0.000000 5.516382 4.376593 2.845472 3.423950 2.162810 4.063147 5.307370 3.947127 1.084186 3.431406 6.599072 2.164774 7.482182 6.879848 5.362680 5.030954 0.000000 3.281227 3.008784 4.292368 4.385407 4.985240 2.988093 2.187819 5.394902 6.382923 6.680892 1.079345 7.096693 2.252858 3.280071 2.489773 5.380685 7.029166 0.000000 7.502573 5.186361 4.646250 3.839544 3.377839 5.513624 6.936554 3.413824 2.143201 2.155882 8.042312 1.084396 9.175357 8.840210 5.968633 4.314506 2.491208 8.174930 0.000000 3.278039 5.337936 5.725266 6.666807 6.837815 4.694153 3.287409 7.866773 8.186597 9.037128 2.252865 9.175834 1.078929 2.180750 5.097464 8.011418 8.556690 2.736765 10.207025 0.000000 2.075254 5.637623 4.895280 6.667543 6.256959 4.451046 3.191655 8.044590 7.376131 8.912370 3.302819 8.622918 2.244895 1.078188 5.891690 8.535842 7.399861 4.334467 9.517752 2.746687 0.000000 7.898651 4.649689 5.232092 3.360797 3.865613 5.551330 6.952550 2.142207 3.412849 1.084323 7.734168 2.157519 9.068963 9.101124 5.068488 2.490908 4.313617 7.535946 2.465886 9.986978 9.972221 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7604772 0.3657051 0.3230084 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= 356 RedAO= T EigKep= 1.51D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.99D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896665864496 -608.896665864 1 6.063465375860e+02 -3.005371136225e+03 9.964066035897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 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. PT96S Tue Mar 15 13:17:01 2022 -19.20243 -14.37036 -14.30769 -10.25870 -10.24440 -10.23236 -10.21675 -10.20214 -10.18655 -10.18110 -10.18084 -10.17594 -10.17588 -10.17281 -1.12734 -1.02889 -0.88937 -0.85457 -0.81703 -0.78892 -0.74977 -0.73034 -0.64899 -0.63050 -0.62201 -0.59823 -0.56887 -0.55802 -0.53057 -0.50422 -0.47791 -0.47601 -0.44858 -0.44753 -0.44017 -0.43833 -0.41810 -0.41055 -0.39077 -0.37066 -0.36264 -0.35588 -0.32034 -0.29863 -0.29278 -0.27152 -0.23896 -0.21714 -0.05543 -0.00561 0.00366 0.00572 0.01685 0.02443 0.02814 0.03057 0.03799 0.04740 0.04919 0.05111 0.05502 0.06410 0.06739 0.07883 0.07901 0.08551 0.08940 0.09246 0.10612 0.10755 0.10945 0.11638 0.13007 0.13143 0.13301 0.13395 0.14424 0.14773 0.15317 0.15849 0.16019 0.16332 0.16619 0.17753 0.18049 0.18532 0.18960 0.19227 0.19662 0.19942 0.20369 0.20538 0.20849 0.21312 0.21892 0.22250 0.22443 0.22987 0.23353 0.23515 0.23792 0.24217 0.24852 0.25264 0.25622 0.26092 0.26962 0.27781 0.28453 0.28984 0.29129 0.30129 0.31468 0.32127 0.32447 0.33169 0.33729 0.35142 0.36052 0.37051 0.37180 0.38390 0.39900 0.40545 0.41767 0.43119 0.43325 0.45622 0.47315 0.49207 0.50286 0.53190 0.53455 0.53564 0.53912 0.54320 0.54483 0.54836 0.55602 0.57077 0.58408 0.58879 0.59568 0.60135 0.61099 0.62696 0.62883 0.63641 0.66603 0.67233 0.68372 0.69751 0.69783 0.70206 0.70861 0.71468 0.72901 0.73954 0.75491 0.76333 0.78324 0.79991 0.80576 0.81609 0.82141 0.82837 0.84941 0.85176 0.85529 0.86337 0.86566 0.87095 0.89038 0.89858 0.91354 0.92187 0.93404 0.94358 0.95603 0.96228 0.97490 0.98924 0.99626 0.99707 1.01602 1.01813 1.05077 1.05835 1.06977 1.07997 1.08796 1.09596 1.09873 1.12881 1.15016 1.15476 1.16774 1.19291 1.20515 1.22543 1.25113 1.28483 1.29369 1.31098 1.32171 1.35206 1.43944 1.46879 1.48900 1.50818 1.51200 1.53438 1.54010 1.55539 1.56565 1.57102 1.57958 1.59753 1.63131 1.63735 1.64563 1.65571 1.66828 1.67471 1.69325 1.71304 1.74948 1.75108 1.75436 1.75966 1.78370 1.79936 1.81770 1.84920 1.85859 1.86594 1.87149 1.88904 1.90140 1.90816 1.91234 1.93794 1.95412 1.95527 1.97638 1.98255 2.00708 2.01370 2.01891 2.03686 2.07109 2.07846 2.10136 2.15767 2.18944 2.23526 2.24185 2.25713 2.26951 2.29781 2.32270 2.36308 2.39203 2.40980 2.41805 2.46118 2.47161 2.49108 2.52428 2.55374 2.58549 2.58736 2.62102 2.66347 2.68270 2.68414 2.69499 2.70911 2.73037 2.73121 2.74334 2.75411 2.76144 2.76971 2.78000 2.78324 2.78445 2.80701 2.81701 2.82010 2.83831 2.84177 2.87711 2.92253 2.93027 2.93641 2.97063 2.98032 3.01234 3.02626 3.05430 3.07558 3.14193 3.14393 3.15652 3.17228 3.20837 3.27694 3.31144 3.34178 3.37230 3.44395 3.47117 3.48705 3.52144 3.54234 3.54785 3.62934 3.63295 3.67224 3.84801 3.88649 3.94952 3.95260 4.00270 4.03818 4.05389 4.08794 4.09803 4.19784 4.21583 4.37762 4.55348 4.82689 4.93842 4.96929 4.97067 5.31707 5.48685 5.81913 23.62494 23.72573 23.82442 23.92163 23.93213 23.99684 24.04710 24.10325 24.13013 24.18514 24.21198 35.59743 35.77375 49.91400 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 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.081618 -0.197140 -0.263867 0.533067 0.461417 0.395458 -0.007901 -0.707242 -0.581656 -0.212482 -0.402349 -0.218210 -0.270157 0.055593 0.363050 0.149963 0.151474 0.166203 0.158514 0.171093 0.176351 0.160439 -0.00000 2.1047 5.7742 0.0344 6.1459 -61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140 12.0905 1.5025 -13.5930 1.8416 -0.0761 -0.0140 65.4928 28.0155 0.5751 3.4433 -2.6956 -0.3594 7.7315 -1.0782 0.0912 -1.6910 -3160.8080 -512.6629 -100.9230 -43.0111 1.3561 -0.6693 0.3925 1.1285 -0.3782 -623.3713 -734.7190 -125.3064 -3.1544 -0.6032 -7.8184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Wavefunction fuberidazoleCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8966659 RMSD=9.217e-09 Dipole=-0.858398,-2.26047,0.008068 Quadrupole=9.0243336,1.0816908,-10.1060244,1.2631689,0.0413758,0.0397674 PG=C01 [X(C11H8N2O1)] 0 -2.6657130253 1.1063562423 0.0642305552 0 0.2324297766 -1.1476422154 0.032379311 0 0.1911063792 1.0953811367 -0.0095351082 0 1.5539225748 -0.7514395081 0.0197264322 0 1.5072459954 0.663088666 -0.0051957332 0 -0.5350849656 -0.0071510884 0.0112956618 0 -1.9754862593 -0.0739954441 0.0050635365 0 2.7527470354 -1.4625705283 0.0267765868 0 2.6975807735 1.3993693071 -0.0251731763 0 3.9250990989 -0.7120238883 0.0066845241 0 -2.8517812628 -1.1228005038 -0.0556269057 0 3.8976655982 0.6969081877 -0.019457017 0 -4.1627567451 -0.5546899681 -0.0301494326 0 -3.9934926531 0.7930910237 0.0421461948 0 -0.1107184346 -2.0981866312 0.0536242088 0 2.7712639756 -2.5460703581 0.0460712501 0 2.674968589 2.4831236123 -0.0457602967 0 -2.5938167232 -2.1692302493 -0.1141441386 0 4.8349700356 1.241991429 -0.0355751813 0 -5.1042416434 -1.0806590368 -0.0625715115 0 -4.6741899767 1.6281803976 0.0841676933 0 4.8814553899 -1.2230282079 0.0103454033 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #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 fuberidazole CONF2 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 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 793.7362556497 22 22 22 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 -0.0148874418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.671615 0.000000 2.857793 2.243795 0.000000 4.610717 1.379667 2.295402 0.000000 4.197010 2.214794 1.385323 1.415517 0.000000 2.404636 1.374861 1.320366 2.217654 2.149560 0.000000 1.368628 2.455271 2.462068 3.593866 3.559891 1.441965 0.000000 5.996707 2.539923 3.620281 1.393893 2.463884 3.595598 4.927961 0.000000 5.372036 3.545074 2.524890 2.436380 1.399788 3.525586 4.899926 2.862943 0.000000 6.837296 3.718364 4.148455 2.371540 2.781562 4.515541 5.934980 1.392169 2.442498 0.000000 2.240118 3.085566 3.765849 4.421969 4.710951 2.572204 1.368053 5.615423 6.095711 6.789604 0.000000 6.576670 4.103536 3.727930 2.755427 2.390701 4.488421 5.923581 2.444652 1.390571 1.409442 6.990542 0.000000 2.238107 4.435444 4.656102 5.720281 5.799357 3.668994 2.239745 6.975076 7.133204 8.089470 1.429005 8.157023 0.000000 1.364413 4.650265 4.195822 5.758463 5.502478 3.549919 2.196717 7.113367 6.718822 8.060442 2.232421 7.891985 1.360291 0.000000 4.098439 1.010810 3.208421 2.141473 3.200923 2.134083 2.752647 2.933285 4.486162 4.267490 2.911484 4.887232 4.336867 4.841028 0.000000 6.549906 2.898529 4.463236 2.168713 3.449503 4.168844 5.352053 1.083830 3.946771 2.167167 5.801265 3.433655 7.214711 7.544001 2.916587 0.000000 5.516382 4.376593 2.845472 3.423950 2.162810 4.063147 5.307370 3.947127 1.084186 3.431406 6.599072 2.164774 7.482182 6.879848 5.362680 5.030954 0.000000 3.281227 3.008784 4.292368 4.385407 4.985240 2.988093 2.187819 5.394902 6.382923 6.680892 1.079345 7.096693 2.252858 3.280071 2.489773 5.380685 7.029166 0.000000 7.502573 5.186361 4.646250 3.839544 3.377839 5.513624 6.936554 3.413824 2.143201 2.155882 8.042312 1.084396 9.175357 8.840210 5.968633 4.314506 2.491208 8.174930 0.000000 3.278039 5.337936 5.725266 6.666807 6.837815 4.694153 3.287409 7.866773 8.186597 9.037128 2.252865 9.175834 1.078929 2.180750 5.097464 8.011418 8.556690 2.736765 10.207025 0.000000 2.075254 5.637623 4.895280 6.667543 6.256959 4.451046 3.191655 8.044590 7.376131 8.912370 3.302819 8.622918 2.244895 1.078188 5.891690 8.535842 7.399861 4.334467 9.517752 2.746687 0.000000 7.898651 4.649689 5.232092 3.360797 3.865613 5.551330 6.952550 2.142207 3.412849 1.084323 7.734168 2.157519 9.068963 9.101124 5.068488 2.490908 4.313617 7.535946 2.465886 9.986978 9.972221 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7604772 0.3657051 0.3230084 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= 356 RedAO= T EigKep= 1.51D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.99D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896665864496 -608.896665864 1 6.063465375860e+02 -3.005371136225e+03 9.964066035897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 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 3.9716 312.18 0.9547 0.000 48 49 0.69974 -608.750713776 2 Singlet-A 4.4441 278.98 0.0459 0.000 47 49 0.67940 48 50 -0.10210 48 52 0.13000 3 Singlet-A 5.1299 241.69 0.0281 0.000 46 49 -0.14680 47 52 -0.19138 48 50 0.64926 4 Singlet-A 5.2728 235.14 0.0048 0.000 46 49 -0.14464 48 51 0.67648 5 Singlet-A 5.2783 234.89 0.0772 0.000 46 49 0.58155 47 52 -0.22932 48 51 0.17191 48 52 -0.22259 6 Singlet-A 5.3734 230.74 0.0010 0.000 45 49 0.70187 7 Singlet-A 5.5754 222.38 0.0207 0.000 46 49 0.19399 47 50 0.40703 48 52 0.52228 8 Singlet-A 5.7214 216.70 0.0005 0.000 48 53 0.69132 9 Singlet-A 5.8257 212.82 0.0350 0.000 44 49 0.38347 47 50 0.28075 47 51 -0.11389 47 52 0.19502 48 52 -0.17348 48 54 -0.11219 48 55 0.37863 10 Singlet-A 5.8409 212.27 0.0025 0.000 47 51 0.63742 47 53 0.16017 48 54 0.17696 PT4078.100S Tue Mar 15 13:25:37 2022 -19.20243 -14.37036 -14.30769 -10.25870 -10.24440 -10.23236 -10.21675 -10.20214 -10.18655 -10.18110 -10.18084 -10.17594 -10.17588 -10.17281 -1.12734 -1.02889 -0.88937 -0.85457 -0.81703 -0.78892 -0.74977 -0.73034 -0.64899 -0.63050 -0.62201 -0.59823 -0.56887 -0.55802 -0.53057 -0.50422 -0.47791 -0.47601 -0.44858 -0.44753 -0.44017 -0.43833 -0.41810 -0.41055 -0.39077 -0.37066 -0.36264 -0.35588 -0.32034 -0.29863 -0.29278 -0.27152 -0.23896 -0.21714 -0.05543 -0.00561 0.00366 0.00572 0.01685 0.02443 0.02814 0.03057 0.03799 0.04740 0.04919 0.05111 0.05502 0.06410 0.06739 0.07883 0.07901 0.08551 0.08940 0.09246 0.10612 0.10755 0.10945 0.11638 0.13007 0.13143 0.13301 0.13395 0.14424 0.14773 0.15317 0.15849 0.16019 0.16332 0.16619 0.17753 0.18049 0.18532 0.18960 0.19227 0.19662 0.19942 0.20369 0.20538 0.20849 0.21312 0.21892 0.22250 0.22443 0.22987 0.23353 0.23515 0.23792 0.24217 0.24852 0.25264 0.25622 0.26092 0.26962 0.27781 0.28453 0.28984 0.29129 0.30129 0.31468 0.32127 0.32447 0.33169 0.33729 0.35142 0.36052 0.37051 0.37180 0.38390 0.39900 0.40545 0.41767 0.43119 0.43325 0.45622 0.47315 0.49207 0.50286 0.53190 0.53455 0.53564 0.53912 0.54320 0.54483 0.54836 0.55602 0.57077 0.58408 0.58879 0.59568 0.60135 0.61099 0.62696 0.62883 0.63641 0.66603 0.67233 0.68372 0.69751 0.69783 0.70206 0.70861 0.71468 0.72901 0.73954 0.75491 0.76333 0.78324 0.79991 0.80576 0.81609 0.82141 0.82837 0.84941 0.85176 0.85529 0.86337 0.86566 0.87095 0.89038 0.89858 0.91354 0.92187 0.93404 0.94358 0.95603 0.96228 0.97490 0.98924 0.99626 0.99707 1.01602 1.01813 1.05077 1.05835 1.06977 1.07997 1.08796 1.09596 1.09873 1.12881 1.15016 1.15476 1.16774 1.19291 1.20515 1.22543 1.25113 1.28483 1.29369 1.31098 1.32171 1.35206 1.43944 1.46879 1.48900 1.50818 1.51200 1.53438 1.54010 1.55539 1.56565 1.57102 1.57958 1.59753 1.63131 1.63735 1.64563 1.65571 1.66828 1.67471 1.69325 1.71304 1.74948 1.75108 1.75436 1.75966 1.78370 1.79936 1.81770 1.84920 1.85859 1.86594 1.87149 1.88904 1.90140 1.90816 1.91234 1.93794 1.95412 1.95527 1.97638 1.98255 2.00708 2.01370 2.01891 2.03686 2.07109 2.07846 2.10136 2.15767 2.18944 2.23526 2.24185 2.25713 2.26951 2.29781 2.32270 2.36308 2.39203 2.40980 2.41805 2.46118 2.47161 2.49108 2.52428 2.55374 2.58549 2.58736 2.62102 2.66347 2.68270 2.68414 2.69499 2.70911 2.73037 2.73121 2.74334 2.75411 2.76144 2.76971 2.78000 2.78324 2.78445 2.80701 2.81701 2.82010 2.83831 2.84177 2.87711 2.92253 2.93027 2.93641 2.97063 2.98032 3.01234 3.02626 3.05430 3.07558 3.14193 3.14393 3.15652 3.17228 3.20837 3.27694 3.31144 3.34178 3.37230 3.44395 3.47117 3.48705 3.52144 3.54234 3.54785 3.62934 3.63295 3.67224 3.84801 3.88649 3.94952 3.95260 4.00270 4.03818 4.05389 4.08794 4.09803 4.19784 4.21583 4.37762 4.55348 4.82689 4.93842 4.96929 4.97067 5.31707 5.48685 5.81913 23.62494 23.72573 23.82442 23.92163 23.93213 23.99684 24.04710 24.10325 24.13013 24.18514 24.21198 35.59743 35.77375 49.91400 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 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.081618 -0.197140 -0.263867 0.533067 0.461417 0.395458 -0.007901 -0.707242 -0.581656 -0.212482 -0.402349 -0.218210 -0.270157 0.055593 0.363050 0.149963 0.151474 0.166203 0.158514 0.171093 0.176351 0.160439 -0.00000 2.1047 5.7742 0.0344 6.1459 -61.0853 -71.6733 -86.7688 1.8416 -0.0761 -0.0140 12.0905 1.5025 -13.5930 1.8416 -0.0761 -0.0140 65.4928 28.0155 0.5751 3.4433 -2.6956 -0.3594 7.7315 -1.0782 0.0912 -1.6910 -3160.8080 -512.6629 -100.9230 -43.0111 1.3561 -0.6693 0.3925 1.1285 -0.3782 -623.3713 -734.7190 -125.3064 -3.1544 -0.6032 -7.8184 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Electronic spectrum fuberidazole CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8966659 RMSD=9.284e-09 PG=C01 [X(C11H8N2O1)] 0 -2.6657130253 1.1063562423 0.0642305552 0 0.2324297766 -1.1476422154 0.032379311 0 0.1911063792 1.0953811367 -0.0095351082 0 1.5539225748 -0.7514395081 0.0197264322 0 1.5072459954 0.663088666 -0.0051957332 0 -0.5350849656 -0.0071510884 0.0112956618 0 -1.9754862593 -0.0739954441 0.0050635365 0 2.7527470354 -1.4625705283 0.0267765868 0 2.6975807735 1.3993693071 -0.0251731763 0 3.9250990989 -0.7120238883 0.0066845241 0 -2.8517812628 -1.1228005038 -0.0556269057 0 3.8976655982 0.6969081877 -0.019457017 0 -4.1627567451 -0.5546899681 -0.0301494326 0 -3.9934926531 0.7930910237 0.0421461948 0 -0.1107184346 -2.0981866312 0.0536242088 0 2.7712639756 -2.5460703581 0.0460712501 0 2.674968589 2.4831236123 -0.0457602967 0 -2.5938167232 -2.1692302493 -0.1141441386 0 4.8349700356 1.241991429 -0.0355751813 0 -5.1042416434 -1.0806590368 -0.0625715115 0 -4.6741899767 1.6281803976 0.0841676933 0 4.8814553899 -1.2230282079 0.0103454033 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #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 fuberidazole CONF2 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 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 618 A 618 900 702 48 48 793.7362556497 22 22 22 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 -0.0148874418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.671615 0.000000 2.857793 2.243795 0.000000 4.610717 1.379667 2.295402 0.000000 4.197010 2.214794 1.385323 1.415517 0.000000 2.404636 1.374861 1.320366 2.217654 2.149560 0.000000 1.368628 2.455271 2.462068 3.593866 3.559891 1.441965 0.000000 5.996707 2.539923 3.620281 1.393893 2.463884 3.595598 4.927961 0.000000 5.372036 3.545074 2.524890 2.436380 1.399788 3.525586 4.899926 2.862943 0.000000 6.837296 3.718364 4.148455 2.371540 2.781562 4.515541 5.934980 1.392169 2.442498 0.000000 2.240118 3.085566 3.765849 4.421969 4.710951 2.572204 1.368053 5.615423 6.095711 6.789604 0.000000 6.576670 4.103536 3.727930 2.755427 2.390701 4.488421 5.923581 2.444652 1.390571 1.409442 6.990542 0.000000 2.238107 4.435444 4.656102 5.720281 5.799357 3.668994 2.239745 6.975076 7.133204 8.089470 1.429005 8.157023 0.000000 1.364413 4.650265 4.195822 5.758463 5.502478 3.549919 2.196717 7.113367 6.718822 8.060442 2.232421 7.891985 1.360291 0.000000 4.098439 1.010810 3.208421 2.141473 3.200923 2.134083 2.752647 2.933285 4.486162 4.267490 2.911484 4.887232 4.336867 4.841028 0.000000 6.549906 2.898529 4.463236 2.168713 3.449503 4.168844 5.352053 1.083830 3.946771 2.167167 5.801265 3.433655 7.214711 7.544001 2.916587 0.000000 5.516382 4.376593 2.845472 3.423950 2.162810 4.063147 5.307370 3.947127 1.084186 3.431406 6.599072 2.164774 7.482182 6.879848 5.362680 5.030954 0.000000 3.281227 3.008784 4.292368 4.385407 4.985240 2.988093 2.187819 5.394902 6.382923 6.680892 1.079345 7.096693 2.252858 3.280071 2.489773 5.380685 7.029166 0.000000 7.502573 5.186361 4.646250 3.839544 3.377839 5.513624 6.936554 3.413824 2.143201 2.155882 8.042312 1.084396 9.175357 8.840210 5.968633 4.314506 2.491208 8.174930 0.000000 3.278039 5.337936 5.725266 6.666807 6.837815 4.694153 3.287409 7.866773 8.186597 9.037128 2.252865 9.175834 1.078929 2.180750 5.097464 8.011418 8.556690 2.736765 10.207025 0.000000 2.075254 5.637623 4.895280 6.667543 6.256959 4.451046 3.191655 8.044590 7.376131 8.912370 3.302819 8.622918 2.244895 1.078188 5.891690 8.535842 7.399861 4.334467 9.517752 2.746687 0.000000 7.898651 4.649689 5.232092 3.360797 3.865613 5.551330 6.952550 2.142207 3.412849 1.084323 7.734168 2.157519 9.068963 9.101124 5.068488 2.490908 4.313617 7.535946 2.465886 9.986978 9.972221 0.000000 C11H8N2O 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 0 0 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7604772 0.3657051 0.3230084 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= 618 RedAO= T EigKep= 1.22D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 9.98D-07 NBFU= 615 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= 696 696 696 696 696 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.899534997788 -608.941431851584 -0.041896853796 -608.941464416459 -0.000032564875 -608.941634731715 -0.000170315256 -608.941643551812 -0.000008820097 -608.941646743048 -0.000003191235 -608.941646833411 -0.000000090363 -608.941646850389 -0.000000016979 -608.941646851202 -0.000000000813 -608.941646851397 -0.000000000195 -608.941646851381 0.000000000016 -608.941646851 11 6.061120759897e+02 -3.005380547042e+03 9.966054950165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323623270 LenY= 11323129764 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. PT3217.500S Tue Mar 15 13:32:21 2022 -19.20172 -14.36845 -14.30615 -10.25634 -10.24227 -10.23043 -10.21462 -10.20022 -10.18486 -10.17946 -10.17913 -10.17432 -10.17421 -10.17127 -1.12340 -1.02515 -0.88648 -0.85223 -0.81455 -0.78627 -0.74783 -0.72787 -0.64683 -0.62830 -0.61967 -0.59617 -0.56708 -0.55626 -0.52855 -0.50214 -0.47741 -0.47399 -0.44709 -0.44648 -0.43856 -0.43641 -0.41600 -0.40888 -0.38940 -0.36908 -0.36117 -0.35541 -0.31976 -0.29801 -0.29178 -0.27080 -0.23843 -0.21626 -0.05513 -0.00562 0.00248 0.00561 0.01526 0.02278 0.02783 0.02906 0.03651 0.04590 0.04876 0.04977 0.05339 0.06301 0.06584 0.07830 0.07852 0.08408 0.08874 0.09150 0.10473 0.10654 0.10894 0.11516 0.12966 0.13021 0.13086 0.13285 0.14110 0.14680 0.14978 0.15553 0.15856 0.15946 0.16122 0.17193 0.17859 0.18118 0.18438 0.18667 0.19137 0.19634 0.19655 0.19906 0.20070 0.20739 0.21306 0.21498 0.21738 0.22275 0.22544 0.22901 0.23018 0.23558 0.23690 0.24681 0.25293 0.25897 0.26847 0.27197 0.27822 0.28032 0.29042 0.29269 0.29651 0.31282 0.31433 0.31841 0.32626 0.33004 0.33355 0.34284 0.34785 0.36247 0.36719 0.37552 0.37720 0.39100 0.39889 0.40255 0.40580 0.41652 0.41953 0.42402 0.42652 0.43710 0.44941 0.45060 0.45494 0.45756 0.46846 0.47836 0.48231 0.49089 0.49708 0.50276 0.50643 0.51369 0.51650 0.52354 0.52666 0.54031 0.54217 0.55252 0.55556 0.56042 0.56471 0.56752 0.57320 0.57903 0.58447 0.58927 0.59406 0.59978 0.60356 0.60455 0.60967 0.61934 0.62519 0.63237 0.64198 0.64405 0.64582 0.66596 0.66944 0.66960 0.67892 0.68253 0.68578 0.69083 0.70606 0.71032 0.71557 0.72043 0.72916 0.73638 0.74596 0.74798 0.75903 0.76134 0.77150 0.77861 0.78330 0.80275 0.80920 0.81448 0.82088 0.82232 0.84919 0.85104 0.86179 0.86617 0.87029 0.87487 0.87916 0.89943 0.91487 0.92540 0.93704 0.94035 0.95588 0.96735 0.96957 1.00748 1.01326 1.02042 1.02643 1.03689 1.05451 1.06216 1.07596 1.08509 1.09089 1.09480 1.09699 1.10049 1.10741 1.11324 1.11796 1.12836 1.12967 1.13871 1.15429 1.16656 1.17509 1.18675 1.18944 1.19906 1.21148 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2.84707 2.85007 2.87108 2.88419 2.89599 2.89834 2.90932 2.92194 2.93121 2.94818 2.94947 2.96522 2.97429 2.98463 2.99524 3.01992 3.02613 3.03308 3.05230 3.05964 3.06065 3.06199 3.09647 3.12647 3.15248 3.16398 3.17980 3.18117 3.21329 3.22643 3.22827 3.23953 3.24618 3.24764 3.26276 3.30661 3.30927 3.30983 3.32235 3.34339 3.36057 3.37283 3.37525 3.39897 3.41611 3.43452 3.44486 3.47148 3.49542 3.50433 3.51020 3.51382 3.53594 3.54541 3.54764 3.57012 3.58085 3.63241 3.63754 3.64910 3.65578 3.66603 3.68404 3.69728 3.72421 3.73806 3.75730 3.76116 3.78260 3.78851 3.79301 3.80143 3.80932 3.82679 3.85123 3.87208 3.88061 3.90343 3.90662 3.97870 3.98499 4.00497 4.01257 4.03252 4.04982 4.07217 4.09193 4.15424 4.16651 4.18198 4.19018 4.19120 4.21658 4.22743 4.23658 4.25702 4.28818 4.29078 4.30724 4.31229 4.32473 4.33999 4.34757 4.35244 4.35948 4.36970 4.37469 4.40775 4.42445 4.43070 4.44931 4.45602 4.46417 4.48824 4.49354 4.51801 4.53721 4.55516 4.57134 4.63482 4.65677 4.68168 4.71827 4.72164 4.73288 4.74314 4.78405 4.78901 4.87887 4.88940 4.93878 4.94174 4.96824 5.00153 5.03421 5.06845 5.08366 5.10553 5.17928 5.23341 5.23524 5.26059 5.33013 5.36972 5.42108 5.43974 5.48169 5.60426 5.65034 5.67969 5.79034 5.79732 5.82863 5.91511 5.92359 5.94537 5.95103 5.99454 6.10937 6.16795 6.23164 6.31512 6.46926 6.52989 6.62241 6.66270 6.68539 6.74422 6.82185 7.07852 7.08535 7.10962 7.11190 7.11351 7.15586 7.18073 7.23234 7.26178 7.26288 7.27098 7.30772 7.30928 7.35020 7.36880 7.38253 7.41892 7.42700 7.47170 7.47364 7.48789 7.50236 7.51720 7.52039 7.54410 7.58899 7.60937 7.63374 7.64036 7.65684 7.65877 7.72763 7.78900 7.85682 7.89079 7.94440 7.97012 7.98291 8.00673 8.03898 8.08254 8.12851 8.16816 8.18526 8.23563 8.28366 8.32088 8.36901 8.44174 8.50242 8.55139 8.66046 8.70817 8.87528 9.35594 10.39868 10.44923 10.53717 10.63445 10.68979 10.85188 11.14292 11.20222 11.31906 11.89989 14.39912 14.49227 14.55265 14.89613 15.29936 24.13740 24.28233 24.84591 24.89388 25.05351 25.17471 25.36240 25.42576 25.56890 25.60753 25.77909 36.17914 36.33499 50.23288 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 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.681951 -0.922711 -1.102577 0.403121 0.197050 1.092432 0.488046 -0.116104 0.028765 -0.231679 -0.184397 -0.298833 -0.330955 0.200825 0.277464 0.165045 0.159700 0.175941 0.149060 0.185877 0.196442 0.149439 -0.00000 2.1653 5.6363 0.0363 6.0380 -61.7459 -71.6167 -86.3457 1.7098 -0.0704 -0.0205 11.4902 1.6194 -13.1096 1.7098 -0.0704 -0.0205 65.8670 27.3126 0.5770 4.1537 -2.9044 -0.3367 7.7265 -1.0538 0.0997 -1.6749 -3183.5901 -514.0380 -100.1861 -42.2633 1.3513 -1.4986 0.3593 1.1244 -0.4004 -625.0212 -731.8505 -124.7372 -3.2132 -0.5633 -7.7931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Single Point fuberidazole CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.9416469 RMSD=4.414e-09 Dipole=-0.8814996,-2.2059259,0.0089728 Quadrupole=8.5754903,1.1710927,-9.746583,1.1724114,0.0377147,0.0439456 PG=C01 [X(C11H8N2O1)] 0 -2.6657130253 1.1063562423 0.0642305552 0 0.2324297766 -1.1476422154 0.032379311 0 0.1911063792 1.0953811367 -0.0095351082 0 1.5539225748 -0.7514395081 0.0197264322 0 1.5072459954 0.663088666 -0.0051957332 0 -0.5350849656 -0.0071510884 0.0112956618 0 -1.9754862593 -0.0739954441 0.0050635365 0 2.7527470354 -1.4625705283 0.0267765868 0 2.6975807735 1.3993693071 -0.0251731763 0 3.9250990989 -0.7120238883 0.0066845241 0 -2.8517812628 -1.1228005038 -0.0556269057 0 3.8976655982 0.6969081877 -0.019457017 0 -4.1627567451 -0.5546899681 -0.0301494326 0 -3.9934926531 0.7930910237 0.0421461948 0 -0.1107184346 -2.0981866312 0.0536242088 0 2.7712639756 -2.5460703581 0.0460712501 0 2.674968589 2.4831236123 -0.0457602967 0 -2.5938167232 -2.1692302493 -0.1141441386 0 4.8349700356 1.241991429 -0.0355751813 0 -5.1042416434 -1.0806590368 -0.0625715115 0 -4.6741899767 1.6281803976 0.0841676933 0 4.8814553899 -1.2230282079 0.0103454033