Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF40 water EM64L-G16RevC.01 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266854/Gau-40628.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266854/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 benomyl CONF40 water 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 -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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2184 1.3313 1.4239 1.2219 1.4048 1.3828 1.425 1.4516 1.327 1.0193 1.3778 1.3409 1.0107 1.3053 1.3564 1.5204 1.5232 1.0954 1.093 1.0896 1.0922 1.3926 1.3868 1.5205 1.0931 1.0939 1.3812 1.3901 1.0765 1.387 1.0811 1.0916 1.0905 1.0914 1.3924 1.0814 1.0813 1.0901 1.0865 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.1735 108.6565 123.4322 127.8032 123.001 118.503 116.7307 110.7175 127.1046 122.1779 119.6097 113.8246 109.4262 107.6795 109.9551 109.6426 105.9959 110.6989 109.37 109.636 110.2324 109.8808 106.9454 106.2447 133.5377 120.2064 112.3932 110.0317 109.1612 109.1332 109.783 106.1464 107.1714 130.0737 122.7529 107.2086 122.6743 130.1171 118.4296 125.9218 115.6376 117.3441 122.5374 120.1185 116.9648 121.236 121.799 111.1532 111.4461 111.4654 107.488 107.5076 107.5749 121.9483 118.6302 119.4215 120.7824 119.4724 119.7451 122.4069 109.6827 127.9096 111.7864 105.8622 111.8385 108.9709 109.2859 108.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.2692 -179.4152 61.0389 179.5627 -61.8741 0.0107 178.7453 176.4935 -4.7719 0.212 -179.7299 -176.0728 3.9853 -7.4674 171.3937 168.3139 -12.825 -134.663 -13.0141 103.9519 29.6939 151.3428 -91.6913 -9.4388 171.7979 -174.0531 7.1837 0.3699 -179.1195 -179.61 0.9006 -0.3612 179.5749 179.6199 -0.4441 -177.2462 2.8264 178.5389 -1.1233 65.0561 -56.084 -173.7034 -58.4017 -179.5418 62.8389 -173.1795 65.6804 -51.9389 -178.2939 -56.4539 59.653 -55.1241 66.7159 -177.1772 61.0356 -177.1244 -61.0174 -0.2233 179.3121 -179.1619 0.3734 -178.8984 1.0256 -0.3042 179.6198 60.3394 -179.7806 -59.5783 -62.0102 57.8697 178.0721 -177.9611 -58.0811 62.1212 179.2857 -0.5295 -0.1342 -179.9494 0.0207 179.9921 -179.9052 0.0662 -0.1557 179.9611 179.6584 -0.2248 0.2153 -179.9018 -179.7559 0.127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1705.2681783478 39 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= 570 RedAO= T EigKep= 1.33D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.28D-07 NBFU= 568 Berny optimization. local minimum Step number 30 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00273 0.00386 0.00433 0.00486 0.00590 0.01311 0.01672 0.01742 0.01962 0.02030 0.02156 0.02195 0.02208 0.02230 0.02236 0.02251 0.02289 0.02300 0.02340 0.02502 0.02558 0.02820 0.03162 0.03581 0.03643 0.04727 0.04839 0.05030 0.05450 0.05561 0.05586 0.05612 0.08474 0.08646 0.09545 0.10207 0.10746 0.11779 0.12236 0.12592 0.13343 0.13959 0.15189 0.15635 0.15850 0.15994 0.16002 0.16005 0.16025 0.16038 0.16049 0.16063 0.16172 0.21345 0.21860 0.21991 0.22323 0.22605 0.22978 0.23973 0.24477 0.24714 0.24918 0.25034 0.25587 0.25885 0.26679 0.29911 0.30446 0.30555 0.32074 0.34022 0.34271 0.34372 0.34518 0.34634 0.34644 0.34682 0.34781 0.34794 0.34862 0.35176 0.35274 0.35711 0.35834 0.35862 0.35915 0.36474 0.37797 0.39337 0.39917 0.42970 0.43610 0.44534 0.45784 0.46141 0.46385 0.47376 0.47882 0.48108 0.48642 0.51749 0.54536 0.56374 0.60792 0.61251 0.76489 0.82015 0.91306 0.96977 -4.45796858e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32268 2.55830 2.73004 2.33144 2.67943 2.63860 2.72132 2.76916 2.52630 1.93063 2.62415 2.55370 1.91570 2.48871 2.57314 2.89283 2.89370 2.07271 2.07159 2.05942 2.06303 2.64704 2.63032 2.89121 2.07067 2.07124 2.62169 2.64010 2.03655 2.63477 2.04597 2.06937 2.06732 2.06925 2.64581 2.04757 2.04740 2.06170 2.05590 2.06168 2.03008 1.89113 2.15785 2.23251 2.13433 2.06393 2.02719 1.93384 2.23333 2.11599 2.08091 1.99363 1.90121 1.87708 1.91333 1.91218 1.86160 1.96310 1.89030 1.87340 1.93497 1.91956 1.87956 1.85880 2.32249 2.10168 1.96117 1.91362 1.90468 1.90683 1.91656 1.85814 1.86938 2.27475 2.13901 1.87160 2.14850 2.26309 2.06714 2.19769 2.01794 2.04782 2.12213 2.11323 2.04200 2.11054 2.13064 1.93680 1.94416 1.93867 1.88106 1.87891 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91693 2.24058 1.92820 1.83746 1.92817 1.92410 1.92017 1.92439 -0.00265 3.13813 1.06651 -3.13965 -1.06229 -0.00254 3.11548 3.08091 -0.08427 0.00618 -3.13505 -3.07404 0.06792 -0.14615 2.96653 2.92547 -0.24504 -1.68572 0.45895 2.48379 1.08339 -3.05512 -1.03028 -0.21781 2.95518 -2.99423 0.17876 0.00604 -3.12576 3.14025 0.00846 -0.00760 3.13360 3.14080 -0.00119 -3.13298 0.00906 -3.13998 0.00074 1.12259 -0.99681 -3.07356 -1.02306 3.14074 1.06399 -3.03434 1.12946 -0.94730 3.14065 -1.01847 1.01049 -1.00349 1.12058 -3.13364 1.03379 -3.12533 -1.09637 -0.00198 3.13075 -3.12360 0.00914 -3.12380 0.01843 -0.00843 3.13380 1.04739 -3.13989 -1.04214 -1.08054 1.01537 3.11312 -3.11240 -1.01650 1.08126 3.12789 -0.01093 -0.00259 -3.14141 0.00181 -3.13936 -3.14042 0.00160 -0.00416 3.14077 3.13462 -0.00363 0.00462 -3.14033 -3.13740 0.00084 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 2.32268 2.55829 2.73004 2.33144 2.67943 2.63860 2.72131 2.76916 2.52630 1.93063 2.62415 2.55370 1.91570 2.48871 2.57315 2.89283 2.89370 2.07271 2.07159 2.05942 2.06303 2.64704 2.63032 2.89120 2.07067 2.07124 2.62169 2.64010 2.03655 2.63477 2.04596 2.06937 2.06732 2.06925 2.64581 2.04757 2.04740 2.06170 2.05590 2.06168 2.03009 1.89113 2.15786 2.23250 2.13434 2.06392 2.02719 1.93384 2.23333 2.11599 2.08092 1.99362 1.90122 1.87708 1.91333 1.91218 1.86160 1.96309 1.89030 1.87341 1.93496 1.91957 1.87957 1.85880 2.32248 2.10168 1.96117 1.91361 1.90467 1.90684 1.91657 1.85813 1.86938 2.27475 2.13901 1.87160 2.14851 2.26308 2.06715 2.19769 2.01794 2.04782 2.12213 2.11323 2.04200 2.11055 2.13064 1.93680 1.94417 1.93868 1.88106 1.87890 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91694 2.24057 1.92820 1.83745 1.92817 1.92410 1.92018 1.92440 -0.00263 3.13815 1.06648 -3.13967 -1.06232 -0.00252 3.11549 3.08093 -0.08423 0.00617 -3.13505 -3.07407 0.06789 -0.14611 2.96656 2.92553 -0.24499 -1.68576 0.45890 2.48375 1.08335 -3.05518 -1.03033 -0.21785 2.95515 -2.99425 0.17875 0.00604 -3.12575 3.14030 0.00851 -0.00759 3.13360 3.14077 -0.00123 -3.13297 0.00908 -3.13998 0.00073 1.12257 -0.99681 -3.07357 -1.02307 3.14074 1.06397 -3.03436 1.12945 -0.94731 3.14064 -1.01848 1.01047 -1.00349 1.12058 -3.13365 1.03378 -3.12533 -1.09638 -0.00198 3.13074 -3.12361 0.00912 -3.12380 0.01843 -0.00841 3.13381 1.04740 -3.13988 -1.04212 -1.08052 1.01538 3.11314 -3.11238 -1.01648 1.08127 3.12789 -0.01093 -0.00258 -3.14140 0.00181 -3.13936 -3.14042 0.00160 -0.00416 3.14077 3.13462 -0.00364 0.00461 -3.14032 -3.13741 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000199 0.000040 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.169714e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0968 1.0962 1.0898 1.0917 1.4008 1.3919 1.53 1.0958 1.0961 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.094 1.095 1.4001 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3152 108.354 123.6358 127.9132 122.288 118.2544 116.1497 110.8008 127.9603 121.2375 119.2276 114.2265 108.9312 107.5487 109.6256 109.5598 106.6618 112.4774 108.3065 107.338 110.8653 109.9826 107.6908 106.5012 133.0687 120.4171 112.3667 109.6421 109.13 109.2536 109.811 106.4633 107.1076 130.3337 122.5563 107.2346 123.1 129.6654 118.4386 125.9184 115.6196 117.3317 121.589 121.0793 116.9978 120.9253 122.0767 110.9704 111.3924 111.0778 107.7768 107.6535 107.8033 121.8191 118.7179 119.463 120.8756 119.4231 119.701 121.7923 109.8322 128.3755 110.478 105.2786 110.4762 110.2427 110.0177 110.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.1519 179.8017 61.1068 -179.8885 -60.8645 -0.1453 178.5036 176.5229 -4.8281 0.3543 -179.6249 -176.1295 3.8913 -8.3737 169.9696 167.6171 -14.0396 -96.5846 26.296 142.3107 62.0739 -175.0455 -59.0307 -12.4798 169.3191 -171.5565 10.2423 0.346 -179.0926 179.9232 0.4847 -0.4354 179.5419 179.9544 -0.0683 -179.5067 0.5191 -179.9074 0.0422 64.3194 -57.1128 -176.1019 -58.6168 179.951 60.9619 -173.8547 64.7131 -54.276 179.9459 -58.354 57.8968 -57.4955 64.2046 -179.5446 59.2316 -179.0683 -62.8175 -0.1133 179.3789 -178.9688 0.5234 -178.9808 1.0557 -0.483 179.5535 60.011 -179.9026 -59.7102 -61.9102 58.1761 178.3686 -178.3273 -58.241 61.9515 179.2148 -0.626 -0.1485 -179.9894 0.1036 -179.8721 -179.9327 0.0917 -0.2386 179.9529 179.6003 -0.2083 0.2646 -179.9274 -179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366582648 PCM SMD-Coulomb. 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3.591319 5.937444 2.519295 4.862613 7.962593 7.310905 2.445061 7.562410 1.387338 3.610995 4.912208 2.852218 0.000000 4.968585 6.463416 7.470207 5.677876 4.485566 7.069067 5.696707 2.543348 3.926517 6.649269 1.529960 7.438549 6.024008 4.843571 7.194212 8.607795 0.000000 4.280071 8.038896 6.810160 3.767449 5.833606 4.109014 5.892728 7.731789 6.951257 2.382209 7.200853 2.742771 4.593181 4.546509 1.397079 2.430596 8.386823 0.000000 5.264154 7.875955 6.313138 4.161410 6.447564 3.716798 5.891414 8.428544 7.711653 2.774743 7.921368 2.371678 4.582153 5.256592 2.444324 1.394262 9.020139 1.400100 0.000000 5.559271 1.353793 1.233742 3.618212 4.015296 2.848279 1.361649 5.421859 5.178659 4.574505 5.785377 4.201110 2.310781 4.361083 5.959802 5.351281 6.521860 6.806869 6.560084 0.000000 7.670291 1.444673 2.655665 5.932478 5.780750 5.142331 3.559193 6.579417 6.603946 6.951041 7.168352 6.523899 4.678940 6.455978 8.333900 7.575470 7.574214 9.174069 8.851064 2.377787 0.000000 4.401332 4.447499 5.948295 4.626138 2.726550 6.001975 3.973903 1.096832 2.153122 5.956417 2.162427 6.676790 4.712586 3.758393 6.803548 8.031870 2.767293 8.127918 8.665431 4.779673 5.656280 0.000000 4.507713 6.130131 7.572652 5.509309 3.406519 7.258168 5.434560 1.096239 2.134744 6.725786 2.161145 7.695827 5.959105 4.297254 7.284047 9.013739 2.779634 8.655247 9.425005 6.400857 7.360801 1.759058 0.000000 2.485993 6.216297 7.130887 3.995015 2.082834 6.095256 4.794071 2.172432 1.089797 5.026743 2.816307 6.214023 4.872994 2.571108 5.346201 7.457747 4.239910 6.735774 7.662302 6.056865 7.629384 3.066149 2.506088 0.000000 3.736885 5.213297 6.554951 4.398313 2.071868 6.159989 4.323225 2.162742 1.091708 5.676659 3.503381 6.623119 4.831978 3.240581 6.320367 7.964687 4.703014 7.703219 8.423568 5.374808 6.536433 2.490408 2.426008 1.761409 0.000000 3.044943 5.348969 5.946911 3.545331 2.763430 5.077865 3.991821 2.161832 2.809220 4.501143 1.095751 5.344717 4.043310 2.800544 5.107303 6.542493 2.155706 6.333434 6.955155 5.048272 6.644669 2.519578 3.066166 3.135392 3.816122 0.000000 3.217853 6.807394 7.571974 4.651513 3.442419 6.523507 5.449638 2.155503 2.797880 5.494787 1.096054 6.586755 5.452521 3.504632 5.751756 7.730740 2.163052 7.017316 7.898912 6.602998 8.138187 3.062954 2.501652 2.600065 3.773041 1.755773 0.000000 3.150968 3.320512 4.190946 2.447556 1.021646 3.793660 1.883399 2.835655 2.146742 3.862548 3.518975 4.487231 2.444477 2.008687 4.903215 5.872383 4.721808 6.180590 6.588064 3.077024 4.761372 2.656672 3.793403 2.997617 2.470495 3.091520 4.111678 0.000000 2.347284 7.531309 6.908470 2.927099 4.313964 4.404284 5.312769 6.030646 5.167529 2.161101 5.578777 3.409574 4.218807 3.008198 1.077698 3.929877 6.905787 2.160497 3.421718 6.516499 8.854531 6.616625 6.839506 4.763251 5.951440 4.909625 5.228303 4.942675 0.000000 6.233794 6.836488 4.882794 4.408337 6.717339 2.845509 5.259074 8.723969 8.129159 3.424365 8.346956 2.154241 4.128673 5.797716 3.934768 1.082678 9.309048 3.422612 2.172430 5.484454 7.535217 8.686515 9.797088 8.365336 8.740035 7.298897 8.603603 6.520745 5.012449 0.000000 5.499155 5.815195 6.937574 5.796779 4.642680 6.913862 5.378791 2.806460 4.239804 6.849583 2.176959 7.467800 5.884673 5.139499 7.573899 8.662364 1.095063 8.744837 9.231079 6.007935 6.801851 2.581769 3.143256 4.787501 4.899813 2.516453 3.078355 4.639088 7.421257 9.263010 0.000000 5.240660 7.117959 7.869075 5.973597 5.149637 7.277204 6.218235 3.498044 4.744205 6.759006 2.181418 7.519556 6.375143 5.256660 7.191803 8.576416 1.093980 8.278715 8.905196 7.035566 8.201897 3.775605 3.783323 4.928243 5.620320 2.498393 2.507456 5.425049 6.916436 9.271532 1.768464 0.000000 5.604703 7.191591 8.385562 6.543587 5.086282 8.048388 6.546650 2.805720 4.239398 7.550909 2.178256 8.413627 6.941415 5.564550 8.032412 9.603354 1.094999 9.262079 9.972435 7.375469 8.278886 3.120244 2.594555 4.460643 4.873486 3.073876 2.526766 5.384179 7.644407 10.334688 1.767897 1.768710 0.000000 4.793136 9.076573 7.892333 4.689337 6.589420 5.190892 6.905660 8.384858 7.586642 3.364393 7.793564 3.826242 5.622291 5.275349 2.140232 3.405098 8.977095 1.083529 2.150969 7.864686 10.236926 8.880189 9.244210 7.235202 8.352446 6.996431 7.474648 7.041764 2.474196 4.312506 9.432049 8.808420 9.801053 0.000000 6.287457 8.819228 7.124602 5.242922 7.530072 4.638856 6.902118 9.494226 8.786503 3.858024 8.940604 3.359520 5.605005 6.332050 3.417160 2.145224 10.000192 2.153443 1.083439 7.483936 9.720551 9.733926 10.486922 8.709857 9.499008 7.968751 8.890744 7.664356 4.305948 2.501609 10.215064 9.825951 10.960352 2.469863 0.000000 8.015078 2.092892 2.658595 6.212293 6.285294 5.214142 3.925957 6.961082 7.139456 7.128772 7.346172 6.587251 4.916609 6.834959 8.513168 7.549374 7.604064 9.271287 8.857316 2.684507 1.091007 6.029888 7.780453 8.149318 7.206503 6.750268 8.344527 5.292898 9.094822 7.423089 6.769271 8.117465 8.371341 10.341954 9.678928 0.000000 8.158379 2.024601 3.712225 6.625861 6.110517 6.085542 4.245468 6.594498 6.722985 7.752062 7.324689 7.449135 5.471186 6.957326 9.114247 8.560653 7.625861 10.038503 9.801982 3.249152 1.087934 5.596208 7.246818 7.790122 6.532663 6.949783 8.327380 5.106561 9.548667 8.573425 6.800133 8.340355 8.213879 11.085059 10.703314 1.787528 0.000000 8.082702 2.092859 2.657225 6.210557 6.250117 5.206325 3.922881 7.343096 7.177808 7.123123 7.977466 6.577857 4.912379 6.856525 8.502262 7.533993 8.504567 9.255312 8.839829 2.682765 1.090992 6.480828 8.141111 8.164596 7.048737 7.411807 8.894711 5.238070 9.084906 7.405305 7.786667 9.130366 9.222043 10.323980 9.658644 1.787581 1.787699 0.000000 5.456366 3.984077 2.069358 3.176362 4.952123 1.013747 2.721674 6.835793 6.377039 3.232386 6.767102 2.165139 2.067539 4.534923 4.508065 2.921596 7.652965 4.892754 4.267258 2.640081 4.693776 6.522311 7.916026 6.937515 6.833080 5.779217 7.322513 4.398921 5.391639 2.865842 7.371240 7.866578 8.647537 5.973301 5.055659 4.664272 5.716040 4.653587 0.000000 C14H18N4O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143386 0.2447166 0.1533655 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 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= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 1.27858150e-01 1.13426737e+00 -2.71298103e-03 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008029898 -0.018165147 -0.000399872 0.013674842 -0.004944050 -0.002991029 -0.009593590 0.015408556 0.005470774 -0.000518944 -0.003791660 -0.001165997 0.003226671 0.001892805 -0.002373919 -0.002858752 0.009881336 0.003066524 0.008317691 -0.001432873 -0.001601722 0.002802616 -0.000140894 -0.001500761 0.003170367 -0.005648136 -0.002543748 -0.003687815 -0.002891635 -0.000668013 -0.001726106 -0.000039149 0.001764951 -0.004814166 0.002194736 0.001209072 0.002378701 0.000502091 -0.000342385 0.005626575 0.007398396 -0.000738837 0.000105924 -0.005385306 -0.001732557 -0.001845736 0.004601922 0.001399490 0.002370213 0.000699519 0.002293094 -0.003836147 -0.003437580 -0.000678942 -0.005000590 0.001443272 0.000904820 -0.004729006 -0.009665027 -0.002210973 0.007684588 0.010627449 0.002716754 -0.000111174 0.001657049 -0.000152578 0.001101021 -0.001455254 -0.000066688 -0.001722699 -0.000118284 0.000807822 -0.000104147 0.000192864 -0.001734653 -0.001162384 0.001015243 -0.000425912 -0.000636698 -0.001759042 0.000202926 0.000194751 0.002155351 0.000966155 0.001820862 -0.000298338 -0.000222876 0.000382717 0.001278650 0.000325299 0.000645902 0.002128875 -0.000969768 -0.000366414 -0.000012322 0.002482335 0.001558900 -0.001864127 -0.000764508 -0.001177571 -0.001177177 -0.000178223 -0.001564511 0.000380138 0.000205301 -0.002058156 -0.001326017 0.001223260 0.001404928 -0.001254573 -0.000534970 -0.002330267 -0.000438034 -0.001483751 0.001407501 0.001786372 0.000444107 0.018165147 0.004042394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413630623954 -989.413630879948 -0.000000255994 -989.413630879817 0.000000000131 -989.413630883098 -0.000000003281 -989.413630883220 -0.000000000122 -989.413630883270 -0.000000000050 -989.413630883194 0.000000000076 -989.413630883 7 9.853062875116e+02 -5.693718477789e+03 2.026088134128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT71814.500S Thu Mar 17 09:43:30 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.489220 -0.137112 -0.429222 -0.193318 -0.202705 -0.269169 -0.625968 -0.293283 -0.079795 1.018202 -0.061065 0.372463 0.366692 0.022723 -0.562457 -0.656976 -0.659234 -0.466926 -0.235924 0.281826 -0.155977 0.163949 0.161346 0.174209 0.178659 0.147578 0.149571 0.411132 0.176829 0.165200 0.144349 0.146983 0.145499 0.167690 0.169234 0.176087 0.182334 0.175202 0.420594 -0.00000 -19.17160 -19.11724 -19.11042 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08746 -1.05307 -1.02439 -0.95190 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 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0.25127 0.25538 0.25907 0.26330 0.26459 0.27122 0.27215 0.27580 0.27895 0.28221 0.28718 0.28875 0.29261 0.29480 0.29869 0.30235 0.30709 0.30940 0.31261 0.31513 0.31837 0.32255 0.32377 0.32964 0.33779 0.34191 0.34798 0.35101 0.35577 0.35665 0.35999 0.36163 0.37506 0.38121 0.38556 0.39937 0.40380 0.41306 0.41570 0.42191 0.42963 0.43574 0.44471 0.45024 0.45758 0.46136 0.46360 0.47075 0.47237 0.48410 0.49372 0.50432 0.51159 0.51558 0.51659 0.52543 0.53722 0.54053 0.54491 0.54837 0.55332 0.56677 0.56887 0.57537 0.58381 0.58668 0.59506 0.60406 0.61299 0.61515 0.62159 0.62341 0.62713 0.63923 0.64422 0.64680 0.65291 0.66052 0.66681 0.67708 0.67961 0.68606 0.69344 0.69791 0.70428 0.70647 0.71136 0.71406 0.71809 0.72154 0.72509 0.73428 0.73625 0.74148 0.75208 0.75410 0.76051 0.76321 0.76663 0.78569 0.78874 0.79094 0.80642 0.82130 0.82441 0.83540 0.84472 0.85304 0.86168 0.86798 0.88477 0.89395 0.89786 0.90777 0.91885 0.92103 0.93216 0.93867 0.94452 0.95578 0.97193 0.97667 0.98075 0.99319 1.00536 1.00830 1.01345 1.01957 1.02749 1.03435 1.03747 1.04942 1.05285 1.07430 1.07834 1.08947 1.09232 1.09858 1.10227 1.11946 1.12339 1.13021 1.14531 1.15198 1.15471 1.15887 1.17349 1.18008 1.18567 1.20314 1.20988 1.22327 1.23362 1.25093 1.27585 1.28311 1.29935 1.31092 1.31937 1.33311 1.33658 1.35353 1.36988 1.37682 1.39202 1.40642 1.41951 1.43090 1.44657 1.44839 1.46775 1.47314 1.49756 1.51207 1.51879 1.52923 1.53623 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57168 1.58000 1.59751 1.60650 1.61030 1.61782 1.62856 1.63439 1.64722 1.65435 1.65844 1.66860 1.67998 1.68791 1.69256 1.69602 1.70502 1.71456 1.72263 1.73090 1.74056 1.74681 1.75127 1.75546 1.76133 1.76941 1.78317 1.80705 1.81719 1.82694 1.83449 1.84772 1.86353 1.86948 1.87422 1.87990 1.88842 1.89483 1.90336 1.91248 1.91828 1.92511 1.93082 1.93771 1.95854 1.97894 1.99744 2.00534 2.01363 2.02899 2.04305 2.05551 2.06235 2.08325 2.09983 2.11193 2.11762 2.12901 2.13872 2.14496 2.17446 2.18418 2.19843 2.20840 2.21022 2.21835 2.22851 2.24786 2.27066 2.29526 2.30254 2.31824 2.33062 2.34025 2.37666 2.39073 2.39732 2.41737 2.42524 2.43870 2.44246 2.45438 2.47247 2.48293 2.48730 2.50335 2.52076 2.52511 2.53823 2.54056 2.54686 2.54836 2.56117 2.57021 2.58966 2.59254 2.61082 2.62270 2.63534 2.63846 2.65572 2.65861 2.67353 2.67909 2.69945 2.70540 2.71468 2.72315 2.72744 2.73473 2.74322 2.75291 2.76141 2.77098 2.77925 2.78600 2.80632 2.81142 2.81677 2.82009 2.82765 2.83484 2.84758 2.85281 2.86702 2.87168 2.87752 2.88785 2.89420 2.91304 2.91965 2.92548 2.94360 2.95465 2.96670 2.97992 2.98546 2.99550 3.01179 3.02540 3.04442 3.04868 3.07575 3.09333 3.11825 3.12285 3.20639 3.21202 3.23953 3.25626 3.30144 3.31824 3.34474 3.34797 3.35872 3.39195 3.41428 3.43765 3.46631 3.48250 3.52797 3.54928 3.56988 3.59687 3.63023 3.64104 3.66469 3.71028 3.74651 3.78642 3.79742 3.81879 3.82148 3.83105 3.85502 3.86688 3.88277 3.89702 3.91054 3.91781 3.94574 3.96899 4.00863 4.03740 4.04034 4.06153 4.10544 4.11712 4.12598 4.21778 4.22303 4.35864 4.45943 4.70457 4.77921 4.83825 4.87912 4.95430 4.97521 5.04050 5.09254 5.09936 5.17597 5.25856 5.32270 5.34406 5.42856 5.70051 5.81941 5.88125 23.62016 23.81577 23.85514 23.87687 23.88741 23.91075 23.91894 23.93927 23.95306 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64370 35.69823 35.72780 49.91901 50.00084 50.03908 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460453 -0.164751 -0.424822 -0.120019 -0.208388 -0.279731 -0.598793 -0.195831 -0.161864 0.948386 -0.124163 0.376493 0.374277 -0.032966 -0.521822 -0.682384 -0.623752 -0.487261 -0.226354 0.277447 -0.136000 0.162259 0.160054 0.181334 0.179280 0.153938 0.154241 0.396961 0.178937 0.167923 0.144832 0.146331 0.145787 0.170739 0.171990 0.176662 0.183243 0.176354 0.421883 -0.00000 -1.37893741e-01 1.01637398e+00 1.58301076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3505 2.5834 0.4024 2.6379 -99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674 18.4317 -9.9513 -8.4804 -0.5111 -5.9465 -0.0674 -39.7677 76.5558 -9.0593 42.9865 16.5875 6.9245 17.2108 12.4584 -3.8230 2.3923 -4760.1613 -3667.7311 -688.9772 71.5741 -171.6906 266.6519 -34.4995 -19.2882 20.6402 -1251.6407 -1031.8090 -750.7898 67.5059 -16.7345 -8.3319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4136309 2.605E-9 1.947E-6 13.4706641,-7.1048783,-6.3657858,-2.5366186,-4.244205,0.3906652 C01 [X(C14H18N4O3)] -0.0396764 1.0293231 0.1265297 -0.000000884 -0.000003685 -0.000002062 -0.000006965 -0.000003419 -0.000000125 -0.000002934 0.000002005 0.000001750 -0.000000109 -0.000003240 -0.000002364 -0.000002989 -0.000001200 0.000001579 -0.000000451 0.000000944 -0.000001249 -0.000002354 -0.000000217 -0.000000666 -0.000000578 0.000001067 -0.000001741 0.000001254 0.000000834 -0.000002695 -0.000002233 0.000001199 0.000002190 0.000001074 -0.000000544 0.000000591 0.000001987 -0.000000197 0.000002224 0.000003020 0.000000163 0.000001349 0.000001398 0.000007065 0.000001536 0.000002280 0.000000285 -0.000000109 -0.000001511 0.000000892 0.000001029 -0.000000559 -0.000000573 -0.000002025 -0.000000906 -0.000001144 0.000000643 0.000000005 0.000001011 0.000000999 0.000010805 -0.000000626 -0.000000833 0.000002406 0.000004876 0.000002299 0.000000297 -0.000000584 -0.000000173 -0.000000613 -0.000000246 -0.000001772 -0.000001139 0.000000006 0.000000001 -0.000000999 0.000000760 -0.000000521 -0.000000309 -0.000000114 -0.000001476 -0.000000475 -0.000000152 -0.000001568 -0.000000243 -0.000001166 -0.000001001 -0.000000632 0.000000378 0.000000831 0.000000301 0.000000144 0.000001480 0.000000740 -0.000000974 -0.000000916 0.000000643 -0.000001033 -0.000001217 0.000000525 -0.000000529 -0.000001409 -0.000000522 0.000000740 0.000000925 -0.000000114 0.000000284 0.000001729 0.000000116 -0.000001098 0.000000249 0.000000013 -0.000000609 0.000000042 0.000000125 -0.000000677 0.000000233 0.000000530 -0.000000627 0.000002242 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF40 water EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF40 water 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/benomyl/water/CONF40/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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0968 1.0962 1.0898 1.0917 1.4008 1.3919 1.53 1.0958 1.0961 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.094 1.095 1.4001 1.0835 1.0834 1.091 1.0879 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3152 108.354 123.6358 127.9132 122.288 118.2544 116.1497 110.8008 127.9603 121.2375 119.2276 114.2265 108.9312 107.5487 109.6256 109.5598 106.6618 112.4774 108.3065 107.338 110.8653 109.9826 107.6908 106.5012 133.0687 120.4171 112.3667 109.6421 109.13 109.2536 109.811 106.4633 107.1076 130.3337 122.5563 107.2346 123.1 129.6654 118.4386 125.9184 115.6196 117.3317 121.589 121.0793 116.9978 120.9253 122.0767 110.9704 111.3924 111.0778 107.7768 107.6535 107.8033 121.8191 118.7179 119.463 120.8756 119.4231 119.701 121.7923 109.8322 128.3755 110.478 105.2786 110.4762 110.2427 110.0177 110.2596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 -0.1519 179.8017 61.1068 -179.8885 -60.8645 -0.1453 178.5036 176.5229 -4.8281 0.3543 -179.6249 -176.1295 3.8913 -8.3737 169.9696 167.6171 -14.0396 -96.5846 26.296 142.3107 62.0739 -175.0455 -59.0307 -12.4798 169.3191 -171.5565 10.2423 0.346 -179.0926 179.9232 0.4847 -0.4354 179.5419 179.9544 -0.0683 -179.5067 0.5191 -179.9074 0.0422 64.3194 -57.1128 -176.1019 -58.6168 179.951 60.9619 -173.8547 64.7131 -54.276 179.9459 -58.354 57.8968 -57.4955 64.2046 -179.5446 59.2316 -179.0683 -62.8175 -0.1133 179.3789 -178.9688 0.5234 -178.9808 1.0557 -0.483 179.5535 60.011 -179.9026 -59.7102 -61.9102 58.1761 178.3686 -178.3273 -58.241 61.9515 179.2148 -0.626 -0.1485 -179.9894 0.1036 -179.8721 -179.9327 0.0917 -0.2386 179.9529 179.6003 -0.2083 0.2646 -179.9274 -179.7599 0.0481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00229 0.00283 0.00335 0.00401 0.00446 0.00453 0.00523 0.00946 0.01117 0.01179 0.01362 0.01593 0.01670 0.01717 0.01933 0.01991 0.02389 0.02406 0.02776 0.02956 0.03011 0.03146 0.03342 0.03643 0.03755 0.03769 0.03906 0.04313 0.04482 0.04521 0.05068 0.05705 0.07043 0.07312 0.08225 0.08259 0.08339 0.09405 0.09903 0.10614 0.10864 0.11604 0.11842 0.11976 0.12014 0.12134 0.12362 0.12514 0.13605 0.13678 0.15722 0.16379 0.17474 0.18511 0.18703 0.18872 0.19154 0.19296 0.20449 0.20720 0.21688 0.22310 0.22516 0.23339 0.23608 0.24245 0.24750 0.27147 0.27671 0.27949 0.29087 0.30647 0.31227 0.32212 0.32336 0.32400 0.32754 0.32782 0.32996 0.33281 0.33380 0.33433 0.33806 0.34029 0.34333 0.34559 0.35515 0.35730 0.35823 0.35945 0.36140 0.36822 0.37360 0.38065 0.39557 0.40167 0.41169 0.41612 0.45093 0.45631 0.46478 0.48437 0.49193 0.50077 0.51437 0.53761 0.71544 0.74689 0.76498 0.80958 Angle between quadratic step and forces= 72.27 degrees. 1 2 0.00008232 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.32268 2.55830 2.73004 2.33144 2.67943 2.63860 2.72132 2.76916 2.52630 1.93063 2.62415 2.55370 1.91570 2.48871 2.57314 2.89283 2.89370 2.07271 2.07159 2.05942 2.06303 2.64704 2.63032 2.89121 2.07067 2.07124 2.62169 2.64010 2.03655 2.63477 2.04597 2.06937 2.06732 2.06925 2.64581 2.04757 2.04740 2.06170 2.05590 2.06168 2.03008 1.89113 2.15785 2.23251 2.13433 2.06393 2.02719 1.93384 2.23333 2.11599 2.08091 1.99363 1.90121 1.87708 1.91333 1.91218 1.86160 1.96310 1.89030 1.87340 1.93497 1.91956 1.87956 1.85880 2.32249 2.10168 1.96117 1.91362 1.90468 1.90683 1.91656 1.85814 1.86938 2.27475 2.13901 1.87160 2.14850 2.26309 2.06714 2.19769 2.01794 2.04782 2.12213 2.11323 2.04200 2.11054 2.13064 1.93680 1.94416 1.93867 1.88106 1.87891 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91693 2.24058 1.92820 1.83746 1.92817 1.92410 1.92017 1.92439 -0.00265 3.13813 1.06651 -3.13965 -1.06229 -0.00254 3.11548 3.08091 -0.08427 0.00618 -3.13505 -3.07404 0.06792 -0.14615 2.96653 2.92547 -0.24504 -1.68572 0.45895 2.48379 1.08339 -3.05512 -1.03028 -0.21781 2.95518 -2.99423 0.17876 0.00604 -3.12576 3.14025 0.00846 -0.00760 3.13360 3.14080 -0.00119 -3.13298 0.00906 -3.13998 0.00074 1.12259 -0.99681 -3.07356 -1.02306 3.14074 1.06399 -3.03434 1.12946 -0.94730 3.14065 -1.01847 1.01049 -1.00349 1.12058 -3.13364 1.03379 -3.12533 -1.09637 -0.00198 3.13075 -3.12360 0.00914 -3.12380 0.01843 -0.00843 3.13380 1.04739 -3.13989 -1.04214 -1.08054 1.01537 3.11312 -3.11240 -1.01650 1.08126 3.12789 -0.01093 -0.00259 -3.14141 0.00181 -3.13936 -3.14042 0.00160 -0.00416 3.14077 3.13462 -0.00363 0.00462 -3.14033 -3.13740 0.00084 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00008 -0.00008 -0.00008 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00002 0.00003 0.00014 0.00014 0.00009 0.00009 -0.00003 -0.00005 -0.00004 0.00005 0.00003 0.00004 -0.00000 -0.00000 -0.00007 -0.00008 -0.00002 0.00001 0.00010 0.00013 0.00002 0.00000 -0.00009 -0.00011 0.00004 0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00007 -0.00008 -0.00002 0.00001 0.00010 0.00013 0.00002 0.00000 -0.00009 -0.00011 0.00004 0.00007 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 2.32269 2.55827 2.73005 2.33144 2.67944 2.63861 2.72131 2.76916 2.52630 1.93063 2.62415 2.55370 1.91570 2.48871 2.57315 2.89283 2.89370 2.07271 2.07159 2.05942 2.06303 2.64704 2.63032 2.89120 2.07067 2.07124 2.62169 2.64010 2.03655 2.63477 2.04596 2.06937 2.06732 2.06925 2.64581 2.04757 2.04740 2.06170 2.05590 2.06167 2.03009 1.89113 2.15786 2.23250 2.13434 2.06393 2.02720 1.93384 2.23333 2.11599 2.08092 1.99362 1.90122 1.87707 1.91333 1.91218 1.86160 1.96310 1.89030 1.87340 1.93495 1.91956 1.87957 1.85880 2.32248 2.10168 1.96118 1.91361 1.90467 1.90684 1.91657 1.85813 1.86938 2.27475 2.13901 1.87159 2.14851 2.26308 2.06715 2.19768 2.01795 2.04782 2.12213 2.11323 2.04200 2.11054 2.13064 1.93680 1.94417 1.93868 1.88106 1.87890 1.88152 2.12614 2.07202 2.08502 2.10968 2.08433 2.08918 2.12568 1.91694 2.24056 1.92820 1.83745 1.92816 1.92411 1.92018 1.92440 -0.00262 3.13816 1.06643 -3.13972 -1.06237 -0.00253 3.11548 3.08088 -0.08429 0.00616 -3.13505 -3.07402 0.06795 -0.14601 2.96667 2.92556 -0.24494 -1.68575 0.45890 2.48375 1.08344 -3.05509 -1.03024 -0.21781 2.95517 -2.99430 0.17869 0.00602 -3.12575 3.14035 0.00859 -0.00758 3.13360 3.14071 -0.00130 -3.13294 0.00912 -3.13997 0.00074 1.12257 -0.99681 -3.07357 -1.02307 3.14073 1.06397 -3.03436 1.12945 -0.94731 3.14064 -1.01847 1.01047 -1.00348 1.12059 -3.13365 1.03379 -3.12532 -1.09637 -0.00197 3.13073 -3.12359 0.00912 -3.12379 0.01844 -0.00842 3.13381 1.04741 -3.13987 -1.04211 -1.08051 1.01539 3.11314 -3.11238 -1.01647 1.08128 3.12787 -0.01094 -0.00258 -3.14140 0.00181 -3.13936 -3.14042 0.00160 -0.00416 3.14076 3.13462 -0.00364 0.00461 -3.14033 -3.13741 0.00084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000353 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.840934e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2291 1.3538 1.4447 1.2337 1.4179 1.3963 1.4401 1.4654 1.3369 1.0216 1.3886 1.3514 1.0137 1.317 1.3616 1.5308 1.5313 1.0968 1.0962 1.0898 1.0917 1.4008 1.3919 1.53 1.0958 1.0961 1.3873 1.3971 1.0777 1.3943 1.0827 1.0951 1.094 1.095 1.4001 1.0835 1.0834 1.091 1.0879 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.3152 108.354 123.6358 127.9132 122.288 118.2544 116.1497 110.8008 127.9603 121.2375 119.2276 114.2265 108.9312 107.5487 109.6256 109.5598 106.6618 112.4774 108.3065 107.338 110.8653 109.9826 107.6908 106.5012 133.0687 120.4171 112.3667 109.6421 109.13 109.2536 109.811 106.4633 107.1076 130.3337 122.5563 107.2346 123.1 129.6654 118.4386 125.9184 115.6196 117.3317 121.589 121.0793 116.9978 120.9253 122.0767 110.9704 111.3924 111.0778 107.7768 107.6535 107.8033 121.8191 118.7179 119.463 120.8756 119.4231 119.701 121.7923 109.8322 128.3755 110.478 105.2786 110.4762 110.2427 110.0177 110.2596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 -0.1519 179.8017 61.1068 -179.8885 -60.8645 -0.1453 178.5036 176.5229 -4.8281 0.3543 -179.6249 -176.1295 3.8913 -8.3737 169.9696 167.6171 -14.0396 -96.5846 26.296 142.3107 62.0739 -175.0455 -59.0307 -12.4798 169.3191 -171.5565 10.2423 0.346 -179.0926 179.9232 0.4847 -0.4354 179.5419 179.9544 -0.0683 -179.5067 0.5191 -179.9074 0.0422 64.3194 -57.1128 -176.1019 -58.6168 179.951 60.9619 -173.8547 64.7131 -54.276 179.9459 -58.354 57.8968 -57.4955 64.2046 -179.5446 59.2316 -179.0683 -62.8175 -0.1133 179.3789 -178.9688 0.5234 -178.9808 1.0557 -0.483 179.5535 60.011 -179.9026 -59.7102 -61.9102 58.1761 178.3686 -178.3273 -58.241 61.9515 179.2148 -0.626 -0.1485 -179.9894 0.1036 -179.8721 -179.9327 0.0917 -0.2386 179.9529 179.6003 -0.2083 0.2646 -179.9274 -179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 591 A 570 A 570 900 591 77 77 1692.9355102344 39 39 39 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 -0.0368508365 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.243535 0.000000 6.325956 2.261585 0.000000 2.295709 4.605748 4.172858 0.000000 2.285990 4.338659 5.061480 2.350710 0.000000 4.475858 4.180685 2.701563 2.212216 4.190788 0.000000 4.206785 2.222082 2.337102 2.385883 2.725938 2.415068 0.000000 3.729326 5.284728 6.565353 4.482041 2.491183 6.177751 4.408190 0.000000 2.861271 5.211886 6.312615 3.728571 1.465377 5.631081 3.999440 1.530820 0.000000 2.817372 5.733213 4.809903 1.417895 3.675431 2.243841 3.544186 5.722247 4.965140 0.000000 3.499484 5.885901 6.783037 4.399195 3.088666 6.065052 4.741859 1.531279 2.571383 5.412917 0.000000 4.158830 5.506936 4.077269 2.258493 4.588181 1.388639 3.543263 6.637954 5.985317 1.400753 6.344550 0.000000 3.608478 3.455609 2.776600 1.396286 2.891708 1.351360 1.316968 4.890688 4.323935 2.281854 4.941772 2.255503 0.000000 1.229108 5.029338 5.184620 1.440062 1.336862 3.615714 3.001498 3.359854 2.455083 2.519170 3.398768 3.644988 2.548422 0.000000 2.901770 7.090924 6.189708 2.577448 4.476256 3.564805 4.881215 6.373147 5.557828 1.391905 5.925748 2.423584 3.656460 3.172657 0.000000 5.239828 6.694011 4.987053 3.591319 5.937444 2.519295 4.862613 7.962593 7.310905 2.445061 7.562410 1.387338 3.610995 4.912208 2.852218 0.000000 4.968585 6.463416 7.470207 5.677876 4.485566 7.069067 5.696707 2.543348 3.926517 6.649269 1.529960 7.438549 6.024008 4.843571 7.194212 8.607795 0.000000 4.280071 8.038896 6.810160 3.767449 5.833606 4.109014 5.892728 7.731789 6.951257 2.382209 7.200853 2.742771 4.593181 4.546509 1.397079 2.430596 8.386823 0.000000 5.264154 7.875955 6.313138 4.161410 6.447564 3.716798 5.891414 8.428544 7.711653 2.774743 7.921368 2.371678 4.582153 5.256592 2.444324 1.394262 9.020139 1.400100 0.000000 5.559271 1.353793 1.233742 3.618212 4.015296 2.848279 1.361649 5.421859 5.178659 4.574505 5.785377 4.201110 2.310781 4.361083 5.959802 5.351281 6.521860 6.806869 6.560084 0.000000 7.670291 1.444673 2.655665 5.932478 5.780750 5.142331 3.559193 6.579417 6.603946 6.951041 7.168352 6.523899 4.678940 6.455978 8.333900 7.575470 7.574214 9.174069 8.851064 2.377787 0.000000 4.401332 4.447499 5.948295 4.626138 2.726550 6.001975 3.973903 1.096832 2.153122 5.956417 2.162427 6.676790 4.712586 3.758393 6.803548 8.031870 2.767293 8.127918 8.665431 4.779673 5.656280 0.000000 4.507713 6.130131 7.572652 5.509309 3.406519 7.258168 5.434560 1.096239 2.134744 6.725786 2.161145 7.695827 5.959105 4.297254 7.284047 9.013739 2.779634 8.655247 9.425005 6.400857 7.360801 1.759058 0.000000 2.485993 6.216297 7.130887 3.995015 2.082834 6.095256 4.794071 2.172432 1.089797 5.026743 2.816307 6.214023 4.872994 2.571108 5.346201 7.457747 4.239910 6.735774 7.662302 6.056865 7.629384 3.066149 2.506088 0.000000 3.736885 5.213297 6.554951 4.398313 2.071868 6.159989 4.323225 2.162742 1.091708 5.676659 3.503381 6.623119 4.831978 3.240581 6.320367 7.964687 4.703014 7.703219 8.423568 5.374808 6.536433 2.490408 2.426008 1.761409 0.000000 3.044943 5.348969 5.946911 3.545331 2.763430 5.077865 3.991821 2.161832 2.809220 4.501143 1.095751 5.344717 4.043310 2.800544 5.107303 6.542493 2.155706 6.333434 6.955155 5.048272 6.644669 2.519578 3.066166 3.135392 3.816122 0.000000 3.217853 6.807394 7.571974 4.651513 3.442419 6.523507 5.449638 2.155503 2.797880 5.494787 1.096054 6.586755 5.452521 3.504632 5.751756 7.730740 2.163052 7.017316 7.898912 6.602998 8.138187 3.062954 2.501652 2.600065 3.773041 1.755773 0.000000 3.150968 3.320512 4.190946 2.447556 1.021646 3.793660 1.883399 2.835655 2.146742 3.862548 3.518975 4.487231 2.444477 2.008687 4.903215 5.872383 4.721808 6.180590 6.588064 3.077024 4.761372 2.656672 3.793403 2.997617 2.470495 3.091520 4.111678 0.000000 2.347284 7.531309 6.908470 2.927099 4.313964 4.404284 5.312769 6.030646 5.167529 2.161101 5.578777 3.409574 4.218807 3.008198 1.077698 3.929877 6.905787 2.160497 3.421718 6.516499 8.854531 6.616625 6.839506 4.763251 5.951440 4.909625 5.228303 4.942675 0.000000 6.233794 6.836488 4.882794 4.408337 6.717339 2.845509 5.259074 8.723969 8.129159 3.424365 8.346956 2.154241 4.128673 5.797716 3.934768 1.082678 9.309048 3.422612 2.172430 5.484454 7.535217 8.686515 9.797088 8.365336 8.740035 7.298897 8.603603 6.520745 5.012449 0.000000 5.499155 5.815195 6.937574 5.796779 4.642680 6.913862 5.378791 2.806460 4.239804 6.849583 2.176959 7.467800 5.884673 5.139499 7.573899 8.662364 1.095063 8.744837 9.231079 6.007935 6.801851 2.581769 3.143256 4.787501 4.899813 2.516453 3.078355 4.639088 7.421257 9.263010 0.000000 5.240660 7.117959 7.869075 5.973597 5.149637 7.277204 6.218235 3.498044 4.744205 6.759006 2.181418 7.519556 6.375143 5.256660 7.191803 8.576416 1.093980 8.278715 8.905196 7.035566 8.201897 3.775605 3.783323 4.928243 5.620320 2.498393 2.507456 5.425049 6.916436 9.271532 1.768464 0.000000 5.604703 7.191591 8.385562 6.543587 5.086282 8.048388 6.546650 2.805720 4.239398 7.550909 2.178256 8.413627 6.941415 5.564550 8.032412 9.603354 1.094999 9.262079 9.972435 7.375469 8.278886 3.120244 2.594555 4.460643 4.873486 3.073876 2.526766 5.384179 7.644407 10.334688 1.767897 1.768710 0.000000 4.793136 9.076573 7.892333 4.689337 6.589420 5.190892 6.905660 8.384858 7.586642 3.364393 7.793564 3.826242 5.622291 5.275349 2.140232 3.405098 8.977095 1.083529 2.150969 7.864686 10.236926 8.880189 9.244210 7.235202 8.352446 6.996431 7.474648 7.041764 2.474196 4.312506 9.432049 8.808420 9.801053 0.000000 6.287457 8.819228 7.124602 5.242922 7.530072 4.638856 6.902118 9.494226 8.786503 3.858024 8.940604 3.359520 5.605005 6.332050 3.417160 2.145224 10.000192 2.153443 1.083439 7.483936 9.720551 9.733926 10.486922 8.709857 9.499008 7.968751 8.890744 7.664356 4.305948 2.501609 10.215064 9.825951 10.960352 2.469863 0.000000 8.015078 2.092892 2.658595 6.212293 6.285294 5.214142 3.925957 6.961082 7.139456 7.128772 7.346172 6.587251 4.916609 6.834959 8.513168 7.549374 7.604064 9.271287 8.857316 2.684507 1.091007 6.029888 7.780453 8.149318 7.206503 6.750268 8.344527 5.292898 9.094822 7.423089 6.769271 8.117465 8.371341 10.341954 9.678928 0.000000 8.158379 2.024601 3.712225 6.625861 6.110517 6.085542 4.245468 6.594498 6.722985 7.752062 7.324689 7.449135 5.471186 6.957326 9.114247 8.560653 7.625861 10.038503 9.801982 3.249152 1.087934 5.596208 7.246818 7.790122 6.532663 6.949783 8.327380 5.106561 9.548667 8.573425 6.800133 8.340355 8.213879 11.085059 10.703314 1.787528 0.000000 8.082702 2.092859 2.657225 6.210557 6.250117 5.206325 3.922881 7.343096 7.177808 7.123123 7.977466 6.577857 4.912379 6.856525 8.502262 7.533993 8.504567 9.255312 8.839829 2.682765 1.090992 6.480828 8.141111 8.164596 7.048737 7.411807 8.894711 5.238070 9.084906 7.405305 7.786667 9.130366 9.222043 10.323980 9.658644 1.787581 1.787699 0.000000 5.456366 3.984077 2.069358 3.176362 4.952123 1.013747 2.721674 6.835793 6.377039 3.232386 6.767102 2.165139 2.067539 4.534923 4.508065 2.921596 7.652965 4.892754 4.267258 2.640081 4.693776 6.522311 7.916026 6.937515 6.833080 5.779217 7.322513 4.398921 5.391639 2.865842 7.371240 7.866578 8.647537 5.973301 5.055659 4.664272 5.716040 4.653587 0.000000 C14H18N4O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143386 0.2447166 0.1533655 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= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630883264 -989.413630883 1 9.853062884529e+02 -5.693718480280e+03 2.026088135678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.83D+02 8.54D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.64D+01 1.19D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.05D-01 7.27D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.33D-03 3.16D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.75D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.08D-09 4.03D-06. 38 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 5.69D-12 2.76D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 7.59D-15 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 725 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.041 49.041 340.692 -32.424 20.741 203.324 375.071 42.018 348.363 -36.642 23.264 208.625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29938.700S Thu Mar 17 10:46:11 2022 -19.17160 -19.11724 -19.11042 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08746 -1.05307 -1.02439 -0.95190 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30079 -0.28547 -0.27280 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02593 0.03035 0.03105 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06835 0.07084 0.07380 0.07627 0.07903 0.08152 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13138 0.13313 0.13703 0.14352 0.14677 0.14875 0.15042 0.15524 0.15766 0.15937 0.16022 0.16370 0.16952 0.17154 0.17698 0.17887 0.18044 0.18070 0.18879 0.18970 0.19328 0.19422 0.19758 0.20013 0.20264 0.20667 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23281 0.23688 0.24088 0.24415 0.24773 0.24875 0.25127 0.25538 0.25907 0.26330 0.26459 0.27122 0.27215 0.27580 0.27895 0.28221 0.28718 0.28875 0.29261 0.29480 0.29869 0.30235 0.30709 0.30940 0.31261 0.31513 0.31837 0.32255 0.32377 0.32964 0.33779 0.34191 0.34798 0.35101 0.35577 0.35665 0.35999 0.36163 0.37506 0.38121 0.38556 0.39937 0.40380 0.41306 0.41570 0.42191 0.42963 0.43574 0.44471 0.45024 0.45758 0.46136 0.46360 0.47075 0.47237 0.48410 0.49372 0.50432 0.51159 0.51558 0.51659 0.52543 0.53722 0.54053 0.54491 0.54837 0.55332 0.56677 0.56887 0.57537 0.58381 0.58668 0.59506 0.60406 0.61299 0.61515 0.62159 0.62341 0.62713 0.63923 0.64422 0.64680 0.65291 0.66052 0.66681 0.67708 0.67961 0.68606 0.69344 0.69791 0.70428 0.70647 0.71136 0.71406 0.71809 0.72154 0.72509 0.73428 0.73625 0.74148 0.75208 0.75410 0.76051 0.76321 0.76663 0.78569 0.78874 0.79094 0.80642 0.82130 0.82441 0.83540 0.84472 0.85304 0.86168 0.86798 0.88477 0.89395 0.89786 0.90777 0.91885 0.92103 0.93216 0.93867 0.94452 0.95578 0.97193 0.97667 0.98075 0.99319 1.00536 1.00830 1.01345 1.01957 1.02749 1.03435 1.03747 1.04942 1.05285 1.07430 1.07834 1.08947 1.09232 1.09858 1.10227 1.11946 1.12339 1.13021 1.14531 1.15198 1.15471 1.15887 1.17349 1.18008 1.18567 1.20314 1.20988 1.22327 1.23362 1.25093 1.27585 1.28311 1.29935 1.31092 1.31937 1.33311 1.33658 1.35353 1.36988 1.37682 1.39202 1.40642 1.41951 1.43090 1.44657 1.44839 1.46775 1.47314 1.49756 1.51207 1.51879 1.52923 1.53623 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57168 1.58000 1.59751 1.60650 1.61030 1.61782 1.62856 1.63439 1.64722 1.65435 1.65844 1.66860 1.67998 1.68791 1.69256 1.69602 1.70502 1.71456 1.72263 1.73090 1.74056 1.74681 1.75127 1.75546 1.76133 1.76941 1.78317 1.80705 1.81719 1.82694 1.83449 1.84772 1.86353 1.86948 1.87422 1.87990 1.88842 1.89483 1.90336 1.91248 1.91828 1.92511 1.93082 1.93771 1.95854 1.97894 1.99744 2.00534 2.01363 2.02899 2.04305 2.05551 2.06235 2.08325 2.09983 2.11193 2.11762 2.12901 2.13872 2.14496 2.17446 2.18418 2.19843 2.20840 2.21022 2.21835 2.22851 2.24786 2.27066 2.29526 2.30254 2.31824 2.33062 2.34025 2.37666 2.39073 2.39732 2.41737 2.42524 2.43870 2.44246 2.45438 2.47247 2.48293 2.48730 2.50335 2.52076 2.52511 2.53823 2.54056 2.54686 2.54836 2.56117 2.57021 2.58966 2.59254 2.61082 2.62270 2.63534 2.63846 2.65572 2.65861 2.67353 2.67909 2.69945 2.70540 2.71468 2.72315 2.72744 2.73473 2.74322 2.75291 2.76141 2.77098 2.77925 2.78600 2.80632 2.81142 2.81677 2.82009 2.82765 2.83484 2.84758 2.85281 2.86702 2.87168 2.87752 2.88785 2.89420 2.91304 2.91965 2.92548 2.94360 2.95465 2.96670 2.97992 2.98546 2.99550 3.01179 3.02540 3.04442 3.04868 3.07575 3.09333 3.11825 3.12285 3.20639 3.21202 3.23953 3.25626 3.30144 3.31824 3.34474 3.34797 3.35872 3.39195 3.41428 3.43765 3.46631 3.48250 3.52797 3.54928 3.56988 3.59687 3.63023 3.64104 3.66469 3.71028 3.74651 3.78642 3.79742 3.81879 3.82148 3.83105 3.85502 3.86688 3.88277 3.89702 3.91054 3.91781 3.94574 3.96899 4.00863 4.03740 4.04034 4.06153 4.10544 4.11712 4.12598 4.21778 4.22303 4.35864 4.45943 4.70457 4.77921 4.83825 4.87912 4.95430 4.97521 5.04050 5.09254 5.09936 5.17597 5.25856 5.32270 5.34406 5.42856 5.70051 5.81941 5.88125 23.62016 23.81577 23.85514 23.87687 23.88741 23.91075 23.91894 23.93927 23.95306 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64370 35.69823 35.72780 49.91901 50.00084 50.03908 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460453 -0.164751 -0.424822 -0.120019 -0.208388 -0.279731 -0.598793 -0.195831 -0.161864 0.948386 -0.124162 0.376493 0.374277 -0.032966 -0.521822 -0.682384 -0.623752 -0.487261 -0.226354 0.277447 -0.136000 0.162259 0.160054 0.181334 0.179280 0.153938 0.154241 0.396961 0.178937 0.167923 0.144832 0.146331 0.145787 0.170739 0.171990 0.176662 0.183243 0.176354 0.421883 -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 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.460453 -0.164751 -0.424822 -0.120019 0.188572 0.142152 -0.598793 0.126482 0.198750 0.948386 0.184016 0.376493 0.374277 -0.032966 -0.342884 -0.514461 -0.186801 -0.316522 -0.054363 0.277447 0.400260 0.00000 -1.37893293e-01 1.01637424e+00 1.58300762e-01 3.78041108e+02 4.90414955e+01 3.40691777e+02 -3.24239356e+01 2.07414975e+01 2.03323701e+02 -9.0634 -6.1372 0.0004 0.0005 0.0007 6.5638 14.2401 26.9061 44.6678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1616 26.8297 44.6155 61.7277 68.8889 84.7116 87.6138 92.7508 124.2565 129.7960 178.8323 186.1316 212.8665 237.3416 252.9685 257.8342 270.2922 294.6304 312.5154 348.7395 349.7348 384.0525 402.9480 417.6255 437.1164 526.2105 551.2780 572.8306 593.0136 632.1331 648.4265 695.0917 727.8109 732.0474 746.7341 756.6706 756.9638 758.6657 771.5103 791.5742 802.0594 842.1080 869.3903 876.0372 893.9917 940.0382 952.7843 956.5908 986.2441 994.4272 996.4349 1031.7059 1041.8505 1063.2712 1095.8180 1119.0319 1127.7946 1150.7297 1170.0797 1171.0358 1176.3074 1203.4446 1206.9947 1223.6504 1263.1616 1269.7618 1279.8439 1293.5324 1310.2453 1325.8450 1345.2831 1351.5845 1386.2775 1392.0564 1401.6071 1403.5764 1409.3143 1463.1798 1470.5780 1473.6584 1477.2173 1480.9396 1480.9929 1482.1638 1493.3513 1493.9197 1506.1978 1571.2456 1594.4640 1630.0322 1637.7588 1658.8340 1693.3907 3008.4033 3013.9057 3015.1957 3033.8557 3050.3230 3053.5359 3070.7184 3075.3459 3079.2719 3122.9360 3128.3016 3159.9939 3180.6362 3193.6898 3206.2696 3256.2862 3374.0198 3562.0967 4.0295 4.7368 5.4448 5.8528 5.4326 2.7766 4.4653 2.0606 3.4552 3.9794 3.4519 1.3917 3.1941 3.7046 1.2578 3.0621 5.5028 4.6042 5.7946 3.6145 4.7160 3.9996 5.5632 7.2100 3.2634 2.4805 6.3447 2.6543 1.2607 6.3130 5.9333 1.5756 5.4340 4.5962 3.5920 1.7199 2.0332 1.8690 3.5507 11.8116 2.4772 2.8418 1.3717 1.4527 4.1675 2.7936 4.7730 1.3637 1.9851 1.2804 2.0462 3.0490 2.4302 3.2436 4.0974 2.8110 1.9947 2.3006 2.1063 1.2729 1.1327 1.8121 1.4731 2.7943 1.3495 2.9543 2.8444 1.4545 2.7845 1.1336 1.2076 2.9344 3.9579 1.3441 1.4945 1.2590 5.5676 1.0726 1.2012 1.0463 1.0590 1.0512 1.0443 1.0928 2.6855 1.0953 2.9106 2.1965 3.8883 7.0703 7.8429 6.9259 9.6287 1.0564 1.0387 1.0598 1.0998 1.0300 1.1023 1.0658 1.1030 1.1015 1.1032 1.1086 1.1063 1.0880 1.0927 1.0964 1.0934 1.0818 1.0820 0.0005 0.0020 0.0064 0.0131 0.0152 0.0117 0.0202 0.0104 0.0314 0.0395 0.0650 0.0284 0.0853 0.1230 0.0474 0.1199 0.2369 0.2355 0.3334 0.2590 0.3399 0.3476 0.5322 0.7409 0.3674 0.4047 1.1361 0.5132 0.2612 1.4863 1.4698 0.4485 1.6959 1.4512 1.1801 0.5802 0.6864 0.6338 1.2452 4.3606 0.9389 1.1874 0.6108 0.6569 1.9624 1.4545 2.5529 0.7352 1.1376 0.7460 1.1970 1.9122 1.5542 2.1605 2.8989 2.0740 1.4948 1.7949 1.6990 1.0285 0.9234 1.5463 1.2644 2.4651 1.2687 2.8064 2.7451 1.4339 2.8164 1.1741 1.2877 3.1584 4.4815 1.5346 1.7298 1.4613 6.5152 1.3529 1.5305 1.3387 1.3616 1.3584 1.3495 1.4144 3.5285 1.4403 3.8904 3.1950 5.8243 11.0682 12.3945 11.2288 16.2680 5.6334 5.5592 5.6769 5.9644 5.6464 6.0554 5.9211 6.1461 6.1537 6.3392 6.3921 6.5087 6.4852 6.5663 6.6409 6.8306 7.2556 8.0888 0.1138 2.4878 3.7505 1.1126 10.8550 1.1477 0.2955 0.8202 2.9338 9.8763 5.3679 0.0993 4.0945 3.0933 2.1599 9.8802 4.4895 2.0445 35.9471 15.9141 3.3984 39.9094 16.6182 1.0482 4.5748 6.2346 2.1801 47.3611 129.9035 17.2149 30.4657 151.4174 18.6064 30.3998 4.0978 10.1958 27.6095 200.9379 1.3051 72.9235 28.4926 19.1911 0.1024 3.1537 0.0734 13.8019 39.6798 5.9787 16.9425 0.1294 11.3117 49.9877 18.3374 71.1399 125.3107 605.3071 14.8027 756.6564 67.5349 1.0780 4.5654 142.0971 121.1017 416.5968 12.5418 602.2840 341.3886 84.0894 371.6883 11.7568 7.1393 101.6794 410.8639 18.0667 23.5259 5.2397 65.5931 9.9232 138.3903 21.0638 13.6055 19.9067 20.6132 36.1031 175.1282 10.6287 24.5158 1166.4866 1499.5722 462.8868 360.8310 108.8180 1067.8656 7.1702 59.2740 103.6917 0.1396 44.2239 37.8923 66.8983 159.8439 70.7023 29.9864 29.6157 19.2466 3.2455 13.6084 4.7068 1.8063 613.1084 358.2865 -0.04 -0.04 0.02 0.05 -0.09 0.04 0.06 -0.06 0.07 -0.02 -0.03 -0.02 -0.05 -0.05 -0.08 0.01 -0.02 0.01 0.01 -0.06 0.00 -0.01 0.08 -0.06 -0.05 -0.05 -0.03 -0.03 -0.01 -0.02 0.03 0.19 0.02 -0.01 -0.01 -0.00 0.00 -0.04 -0.00 -0.04 -0.04 -0.02 -0.05 0.01 -0.04 -0.00 0.01 0.00 0.05 0.33 0.00 -0.04 0.02 -0.04 -0.02 0.02 -0.02 0.04 -0.07 0.04 0.08 -0.10 0.09 -0.02 0.10 -0.16 -0.01 0.06 -0.02 -0.04 -0.08 0.07 -0.08 -0.13 -0.08 0.02 0.20 -0.02 0.04 0.16 0.13 -0.04 -0.05 -0.08 -0.06 0.00 -0.06 0.01 0.01 0.02 0.03 0.37 -0.11 0.08 0.42 0.05 0.06 0.33 0.05 -0.06 0.03 -0.05 -0.02 0.04 -0.02 0.09 -0.13 0.09 0.08 -0.12 0.08 0.09 -0.07 0.11 0.03 -0.03 0.03 -0.01 -0.02 0.16 0.00 -0.02 0.10 -0.05 0.04 -0.11 -0.01 -0.01 0.10 -0.02 -0.02 0.08 -0.04 0.03 -0.05 -0.01 -0.01 0.09 0.06 -0.02 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF40 water 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 591 A 570 A 570 900 591 77 77 1692.9355102344 39 39 39 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 -0.0368508365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243535 0.000000 6.325956 2.261585 0.000000 2.295709 4.605748 4.172858 0.000000 2.285990 4.338659 5.061480 2.350710 0.000000 4.475858 4.180685 2.701563 2.212216 4.190788 0.000000 4.206785 2.222082 2.337102 2.385883 2.725938 2.415068 0.000000 3.729326 5.284728 6.565353 4.482041 2.491183 6.177751 4.408190 0.000000 2.861271 5.211886 6.312615 3.728571 1.465377 5.631081 3.999440 1.530820 0.000000 2.817372 5.733213 4.809903 1.417895 3.675431 2.243841 3.544186 5.722247 4.965140 0.000000 3.499484 5.885901 6.783037 4.399195 3.088666 6.065052 4.741859 1.531279 2.571383 5.412917 0.000000 4.158830 5.506936 4.077269 2.258493 4.588181 1.388639 3.543263 6.637954 5.985317 1.400753 6.344550 0.000000 3.608478 3.455609 2.776600 1.396286 2.891708 1.351360 1.316968 4.890688 4.323935 2.281854 4.941772 2.255503 0.000000 1.229108 5.029338 5.184620 1.440062 1.336862 3.615714 3.001498 3.359854 2.455083 2.519170 3.398768 3.644988 2.548422 0.000000 2.901770 7.090924 6.189708 2.577448 4.476256 3.564805 4.881215 6.373147 5.557828 1.391905 5.925748 2.423584 3.656460 3.172657 0.000000 5.239828 6.694011 4.987053 3.591319 5.937444 2.519295 4.862613 7.962593 7.310905 2.445061 7.562410 1.387338 3.610995 4.912208 2.852218 0.000000 4.968585 6.463416 7.470207 5.677876 4.485566 7.069067 5.696707 2.543348 3.926517 6.649269 1.529960 7.438549 6.024008 4.843571 7.194212 8.607795 0.000000 4.280071 8.038896 6.810160 3.767449 5.833606 4.109014 5.892728 7.731789 6.951257 2.382209 7.200853 2.742771 4.593181 4.546509 1.397079 2.430596 8.386823 0.000000 5.264154 7.875955 6.313138 4.161410 6.447564 3.716798 5.891414 8.428544 7.711653 2.774743 7.921368 2.371678 4.582153 5.256592 2.444324 1.394262 9.020139 1.400100 0.000000 5.559271 1.353793 1.233742 3.618212 4.015296 2.848279 1.361649 5.421859 5.178659 4.574505 5.785377 4.201110 2.310781 4.361083 5.959802 5.351281 6.521860 6.806869 6.560084 0.000000 7.670291 1.444673 2.655665 5.932478 5.780750 5.142331 3.559193 6.579417 6.603946 6.951041 7.168352 6.523899 4.678940 6.455978 8.333900 7.575470 7.574214 9.174069 8.851064 2.377787 0.000000 4.401332 4.447499 5.948295 4.626138 2.726550 6.001975 3.973903 1.096832 2.153122 5.956417 2.162427 6.676790 4.712586 3.758393 6.803548 8.031870 2.767293 8.127918 8.665431 4.779673 5.656280 0.000000 4.507713 6.130131 7.572652 5.509309 3.406519 7.258168 5.434560 1.096239 2.134744 6.725786 2.161145 7.695827 5.959105 4.297254 7.284047 9.013739 2.779634 8.655247 9.425005 6.400857 7.360801 1.759058 0.000000 2.485993 6.216297 7.130887 3.995015 2.082834 6.095256 4.794071 2.172432 1.089797 5.026743 2.816307 6.214023 4.872994 2.571108 5.346201 7.457747 4.239910 6.735774 7.662302 6.056865 7.629384 3.066149 2.506088 0.000000 3.736885 5.213297 6.554951 4.398313 2.071868 6.159989 4.323225 2.162742 1.091708 5.676659 3.503381 6.623119 4.831978 3.240581 6.320367 7.964687 4.703014 7.703219 8.423568 5.374808 6.536433 2.490408 2.426008 1.761409 0.000000 3.044943 5.348969 5.946911 3.545331 2.763430 5.077865 3.991821 2.161832 2.809220 4.501143 1.095751 5.344717 4.043310 2.800544 5.107303 6.542493 2.155706 6.333434 6.955155 5.048272 6.644669 2.519578 3.066166 3.135392 3.816122 0.000000 3.217853 6.807394 7.571974 4.651513 3.442419 6.523507 5.449638 2.155503 2.797880 5.494787 1.096054 6.586755 5.452521 3.504632 5.751756 7.730740 2.163052 7.017316 7.898912 6.602998 8.138187 3.062954 2.501652 2.600065 3.773041 1.755773 0.000000 3.150968 3.320512 4.190946 2.447556 1.021646 3.793660 1.883399 2.835655 2.146742 3.862548 3.518975 4.487231 2.444477 2.008687 4.903215 5.872383 4.721808 6.180590 6.588064 3.077024 4.761372 2.656672 3.793403 2.997617 2.470495 3.091520 4.111678 0.000000 2.347284 7.531309 6.908470 2.927099 4.313964 4.404284 5.312769 6.030646 5.167529 2.161101 5.578777 3.409574 4.218807 3.008198 1.077698 3.929877 6.905787 2.160497 3.421718 6.516499 8.854531 6.616625 6.839506 4.763251 5.951440 4.909625 5.228303 4.942675 0.000000 6.233794 6.836488 4.882794 4.408337 6.717339 2.845509 5.259074 8.723969 8.129159 3.424365 8.346956 2.154241 4.128673 5.797716 3.934768 1.082678 9.309048 3.422612 2.172430 5.484454 7.535217 8.686515 9.797088 8.365336 8.740035 7.298897 8.603603 6.520745 5.012449 0.000000 5.499155 5.815195 6.937574 5.796779 4.642680 6.913862 5.378791 2.806460 4.239804 6.849583 2.176959 7.467800 5.884673 5.139499 7.573899 8.662364 1.095063 8.744837 9.231079 6.007935 6.801851 2.581769 3.143256 4.787501 4.899813 2.516453 3.078355 4.639088 7.421257 9.263010 0.000000 5.240660 7.117959 7.869075 5.973597 5.149637 7.277204 6.218235 3.498044 4.744205 6.759006 2.181418 7.519556 6.375143 5.256660 7.191803 8.576416 1.093980 8.278715 8.905196 7.035566 8.201897 3.775605 3.783323 4.928243 5.620320 2.498393 2.507456 5.425049 6.916436 9.271532 1.768464 0.000000 5.604703 7.191591 8.385562 6.543587 5.086282 8.048388 6.546650 2.805720 4.239398 7.550909 2.178256 8.413627 6.941415 5.564550 8.032412 9.603354 1.094999 9.262079 9.972435 7.375469 8.278886 3.120244 2.594555 4.460643 4.873486 3.073876 2.526766 5.384179 7.644407 10.334688 1.767897 1.768710 0.000000 4.793136 9.076573 7.892333 4.689337 6.589420 5.190892 6.905660 8.384858 7.586642 3.364393 7.793564 3.826242 5.622291 5.275349 2.140232 3.405098 8.977095 1.083529 2.150969 7.864686 10.236926 8.880189 9.244210 7.235202 8.352446 6.996431 7.474648 7.041764 2.474196 4.312506 9.432049 8.808420 9.801053 0.000000 6.287457 8.819228 7.124602 5.242922 7.530072 4.638856 6.902118 9.494226 8.786503 3.858024 8.940604 3.359520 5.605005 6.332050 3.417160 2.145224 10.000192 2.153443 1.083439 7.483936 9.720551 9.733926 10.486922 8.709857 9.499008 7.968751 8.890744 7.664356 4.305948 2.501609 10.215064 9.825951 10.960352 2.469863 0.000000 8.015078 2.092892 2.658595 6.212293 6.285294 5.214142 3.925957 6.961082 7.139456 7.128772 7.346172 6.587251 4.916609 6.834959 8.513168 7.549374 7.604064 9.271287 8.857316 2.684507 1.091007 6.029888 7.780453 8.149318 7.206503 6.750268 8.344527 5.292898 9.094822 7.423089 6.769271 8.117465 8.371341 10.341954 9.678928 0.000000 8.158379 2.024601 3.712225 6.625861 6.110517 6.085542 4.245468 6.594498 6.722985 7.752062 7.324689 7.449135 5.471186 6.957326 9.114247 8.560653 7.625861 10.038503 9.801982 3.249152 1.087934 5.596208 7.246818 7.790122 6.532663 6.949783 8.327380 5.106561 9.548667 8.573425 6.800133 8.340355 8.213879 11.085059 10.703314 1.787528 0.000000 8.082702 2.092859 2.657225 6.210557 6.250117 5.206325 3.922881 7.343096 7.177808 7.123123 7.977466 6.577857 4.912379 6.856525 8.502262 7.533993 8.504567 9.255312 8.839829 2.682765 1.090992 6.480828 8.141111 8.164596 7.048737 7.411807 8.894711 5.238070 9.084906 7.405305 7.786667 9.130366 9.222043 10.323980 9.658644 1.787581 1.787699 0.000000 5.456366 3.984077 2.069358 3.176362 4.952123 1.013747 2.721674 6.835793 6.377039 3.232386 6.767102 2.165139 2.067539 4.534923 4.508065 2.921596 7.652965 4.892754 4.267258 2.640081 4.693776 6.522311 7.916026 6.937515 6.833080 5.779217 7.322513 4.398921 5.391639 2.865842 7.371240 7.866578 8.647537 5.973301 5.055659 4.664272 5.716040 4.653587 0.000000 C14H18N4O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143386 0.2447166 0.1533655 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= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630883273 -989.413630883 1 9.853062867668e+02 -5.693718478251e+03 2.026088135336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT261.800S Thu Mar 17 10:46:45 2022 -19.17160 -19.11724 -19.11042 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08746 -1.05307 -1.02439 -0.95190 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30079 -0.28547 -0.27280 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02593 0.03035 0.03105 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06835 0.07084 0.07380 0.07627 0.07903 0.08152 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13138 0.13313 0.13703 0.14352 0.14677 0.14875 0.15042 0.15524 0.15766 0.15937 0.16022 0.16370 0.16952 0.17154 0.17698 0.17887 0.18044 0.18070 0.18879 0.18970 0.19328 0.19422 0.19758 0.20013 0.20264 0.20667 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23281 0.23688 0.24088 0.24415 0.24773 0.24875 0.25127 0.25538 0.25907 0.26330 0.26459 0.27122 0.27215 0.27580 0.27895 0.28221 0.28718 0.28875 0.29261 0.29480 0.29869 0.30235 0.30709 0.30940 0.31261 0.31513 0.31837 0.32255 0.32377 0.32964 0.33779 0.34191 0.34798 0.35101 0.35577 0.35665 0.35999 0.36163 0.37506 0.38121 0.38556 0.39937 0.40380 0.41306 0.41570 0.42191 0.42963 0.43574 0.44471 0.45024 0.45758 0.46136 0.46360 0.47075 0.47237 0.48410 0.49372 0.50432 0.51159 0.51558 0.51659 0.52543 0.53722 0.54053 0.54491 0.54837 0.55332 0.56677 0.56887 0.57537 0.58381 0.58668 0.59506 0.60406 0.61299 0.61515 0.62159 0.62341 0.62713 0.63923 0.64422 0.64680 0.65291 0.66052 0.66681 0.67708 0.67961 0.68606 0.69344 0.69791 0.70428 0.70647 0.71136 0.71406 0.71809 0.72154 0.72509 0.73428 0.73625 0.74148 0.75208 0.75410 0.76051 0.76321 0.76663 0.78569 0.78874 0.79094 0.80642 0.82130 0.82441 0.83540 0.84472 0.85304 0.86168 0.86798 0.88477 0.89395 0.89786 0.90777 0.91885 0.92103 0.93216 0.93867 0.94452 0.95578 0.97193 0.97667 0.98075 0.99319 1.00536 1.00830 1.01345 1.01957 1.02749 1.03435 1.03747 1.04942 1.05285 1.07430 1.07834 1.08947 1.09232 1.09858 1.10227 1.11946 1.12339 1.13021 1.14531 1.15198 1.15471 1.15887 1.17349 1.18008 1.18567 1.20314 1.20988 1.22327 1.23362 1.25093 1.27585 1.28311 1.29935 1.31092 1.31937 1.33311 1.33658 1.35353 1.36988 1.37682 1.39202 1.40642 1.41951 1.43090 1.44657 1.44839 1.46775 1.47314 1.49756 1.51207 1.51879 1.52923 1.53623 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57168 1.58000 1.59751 1.60650 1.61030 1.61782 1.62856 1.63439 1.64722 1.65435 1.65844 1.66860 1.67998 1.68791 1.69256 1.69602 1.70502 1.71456 1.72263 1.73090 1.74056 1.74681 1.75127 1.75546 1.76133 1.76941 1.78317 1.80705 1.81719 1.82694 1.83449 1.84772 1.86353 1.86948 1.87422 1.87990 1.88842 1.89483 1.90336 1.91248 1.91828 1.92511 1.93082 1.93771 1.95854 1.97894 1.99744 2.00534 2.01363 2.02899 2.04305 2.05551 2.06235 2.08325 2.09983 2.11193 2.11762 2.12901 2.13872 2.14496 2.17446 2.18418 2.19843 2.20840 2.21022 2.21835 2.22851 2.24786 2.27066 2.29526 2.30254 2.31824 2.33062 2.34025 2.37666 2.39073 2.39732 2.41737 2.42524 2.43870 2.44246 2.45438 2.47247 2.48293 2.48730 2.50335 2.52076 2.52511 2.53823 2.54056 2.54686 2.54836 2.56117 2.57021 2.58966 2.59254 2.61082 2.62270 2.63534 2.63846 2.65572 2.65861 2.67353 2.67909 2.69945 2.70540 2.71468 2.72315 2.72744 2.73473 2.74322 2.75291 2.76141 2.77098 2.77925 2.78600 2.80632 2.81142 2.81677 2.82009 2.82765 2.83484 2.84758 2.85281 2.86702 2.87168 2.87752 2.88785 2.89420 2.91304 2.91965 2.92548 2.94360 2.95465 2.96670 2.97992 2.98546 2.99550 3.01179 3.02540 3.04442 3.04868 3.07575 3.09333 3.11825 3.12285 3.20639 3.21202 3.23953 3.25626 3.30144 3.31824 3.34474 3.34797 3.35872 3.39195 3.41428 3.43765 3.46631 3.48250 3.52797 3.54928 3.56988 3.59687 3.63023 3.64104 3.66469 3.71028 3.74651 3.78642 3.79742 3.81879 3.82148 3.83105 3.85502 3.86688 3.88277 3.89702 3.91054 3.91781 3.94574 3.96899 4.00863 4.03740 4.04034 4.06153 4.10544 4.11712 4.12598 4.21778 4.22303 4.35864 4.45943 4.70457 4.77921 4.83825 4.87912 4.95430 4.97521 5.04050 5.09254 5.09936 5.17597 5.25856 5.32270 5.34406 5.42856 5.70051 5.81941 5.88125 23.62016 23.81577 23.85514 23.87687 23.88741 23.91075 23.91894 23.93927 23.95306 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64370 35.69823 35.72780 49.91901 50.00084 50.03908 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460453 -0.164750 -0.424822 -0.120019 -0.208389 -0.279731 -0.598793 -0.195831 -0.161864 0.948386 -0.124163 0.376493 0.374277 -0.032966 -0.521822 -0.682384 -0.623752 -0.487261 -0.226354 0.277447 -0.136000 0.162259 0.160054 0.181334 0.179280 0.153938 0.154241 0.396961 0.178937 0.167923 0.144832 0.146331 0.145787 0.170739 0.171990 0.176662 0.183243 0.176354 0.421883 -0.00000 -0.3505 2.5834 0.4024 2.6379 -99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674 18.4317 -9.9513 -8.4804 -0.5111 -5.9465 -0.0674 -39.7678 76.5558 -9.0593 42.9865 16.5875 6.9245 17.2108 12.4584 -3.8230 2.3923 -4760.1612 -3667.7310 -688.9772 71.5741 -171.6906 266.6519 -34.4995 -19.2882 20.6402 -1251.6407 -1031.8090 -750.7898 67.5059 -16.7345 -8.3319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Wavefunction benomyl CONF40water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136309 RMSD=1.917e-09 Dipole=-0.0396768,1.029323,0.1265297 Quadrupole=13.4706651,-7.1048769,-6.3657881,-2.536618,-4.244205,0.3906657 PG=C01 [X(C14H18N4O3)] 0 -0.2819145289 -2.566544357 -0.6963309534 0 2.5250904919 2.9993629493 -0.3454324485 0 0.4493084274 3.6401808672 0.2832563155 0 -0.6650991442 -0.3221256458 -0.4030127396 0 1.406281231 -1.1065223916 -1.1903767941 0 -1.3979416016 1.6698554339 0.2205676054 0 0.9368963385 1.4452700977 -0.3544507947 0 3.3929865869 -2.2106809916 -0.1706562813 0 2.4587207885 -2.1085775473 -1.3790161104 0 -2.0508560308 -0.4479907605 -0.1305031924 0 2.7120846481 -2.7005774843 1.1104323966 0 -2.4963551242 0.8211982733 0.2603908605 0 -0.2919923267 1.0048543526 -0.1804605705 0 0.1800550923 -1.4297645018 -0.7671941711 0 -2.9419026754 -1.514446569 -0.2086606598 0 -3.818113564 1.0783413525 0.5943655073 0 3.683466792 -2.7879038973 2.289232516 0 -4.2747161734 -1.2625881416 0.126009141 0 -4.7086605963 0.0079020082 0.5232832067 0 1.2157016758 2.7543523172 -0.1041316879 0 2.9736964325 4.3552201722 -0.1275273105 0 3.8522804126 -1.2307684945 0.0078420968 0 4.2064298298 -2.8949490359 -0.4386635868 0 1.984843921 -3.0679985585 -1.5854367492 0 3.0263013455 -1.8212076291 -2.2662008247 0 1.8880699827 -2.0267234523 1.3704153847 0 2.2631890853 -3.6832244888 0.9254117664 0 1.683925563 -0.1315428875 -1.063534692 0 -2.6210694333 -2.496930008 -0.513989521 0 -4.1337704386 2.070021628 0.8928999227 0 4.1212384545 -1.8086601929 2.5096885253 0 3.1812832757 -3.1407828535 3.1948158228 0 4.5055307996 -3.4778066978 2.0718203505 0 -4.9872102064 -2.0773206795 0.0750361137 0 -5.7504194434 0.1645269734 0.7763606116 0 2.8294454065 4.6420605963 0.9151664401 0 4.033513988 4.3495098908 -0.3732002458 0 2.4378967827 5.0443271744 -0.7819837756 0 -1.3654795848 2.6585697404 0.4420901637 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 benomyl CONF40 water 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 591 A 570 A 570 900 591 77 77 1692.9355102344 39 39 39 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 -0.0368508365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243535 0.000000 6.325956 2.261585 0.000000 2.295709 4.605748 4.172858 0.000000 2.285990 4.338659 5.061480 2.350710 0.000000 4.475858 4.180685 2.701563 2.212216 4.190788 0.000000 4.206785 2.222082 2.337102 2.385883 2.725938 2.415068 0.000000 3.729326 5.284728 6.565353 4.482041 2.491183 6.177751 4.408190 0.000000 2.861271 5.211886 6.312615 3.728571 1.465377 5.631081 3.999440 1.530820 0.000000 2.817372 5.733213 4.809903 1.417895 3.675431 2.243841 3.544186 5.722247 4.965140 0.000000 3.499484 5.885901 6.783037 4.399195 3.088666 6.065052 4.741859 1.531279 2.571383 5.412917 0.000000 4.158830 5.506936 4.077269 2.258493 4.588181 1.388639 3.543263 6.637954 5.985317 1.400753 6.344550 0.000000 3.608478 3.455609 2.776600 1.396286 2.891708 1.351360 1.316968 4.890688 4.323935 2.281854 4.941772 2.255503 0.000000 1.229108 5.029338 5.184620 1.440062 1.336862 3.615714 3.001498 3.359854 2.455083 2.519170 3.398768 3.644988 2.548422 0.000000 2.901770 7.090924 6.189708 2.577448 4.476256 3.564805 4.881215 6.373147 5.557828 1.391905 5.925748 2.423584 3.656460 3.172657 0.000000 5.239828 6.694011 4.987053 3.591319 5.937444 2.519295 4.862613 7.962593 7.310905 2.445061 7.562410 1.387338 3.610995 4.912208 2.852218 0.000000 4.968585 6.463416 7.470207 5.677876 4.485566 7.069067 5.696707 2.543348 3.926517 6.649269 1.529960 7.438549 6.024008 4.843571 7.194212 8.607795 0.000000 4.280071 8.038896 6.810160 3.767449 5.833606 4.109014 5.892728 7.731789 6.951257 2.382209 7.200853 2.742771 4.593181 4.546509 1.397079 2.430596 8.386823 0.000000 5.264154 7.875955 6.313138 4.161410 6.447564 3.716798 5.891414 8.428544 7.711653 2.774743 7.921368 2.371678 4.582153 5.256592 2.444324 1.394262 9.020139 1.400100 0.000000 5.559271 1.353793 1.233742 3.618212 4.015296 2.848279 1.361649 5.421859 5.178659 4.574505 5.785377 4.201110 2.310781 4.361083 5.959802 5.351281 6.521860 6.806869 6.560084 0.000000 7.670291 1.444673 2.655665 5.932478 5.780750 5.142331 3.559193 6.579417 6.603946 6.951041 7.168352 6.523899 4.678940 6.455978 8.333900 7.575470 7.574214 9.174069 8.851064 2.377787 0.000000 4.401332 4.447499 5.948295 4.626138 2.726550 6.001975 3.973903 1.096832 2.153122 5.956417 2.162427 6.676790 4.712586 3.758393 6.803548 8.031870 2.767293 8.127918 8.665431 4.779673 5.656280 0.000000 4.507713 6.130131 7.572652 5.509309 3.406519 7.258168 5.434560 1.096239 2.134744 6.725786 2.161145 7.695827 5.959105 4.297254 7.284047 9.013739 2.779634 8.655247 9.425005 6.400857 7.360801 1.759058 0.000000 2.485993 6.216297 7.130887 3.995015 2.082834 6.095256 4.794071 2.172432 1.089797 5.026743 2.816307 6.214023 4.872994 2.571108 5.346201 7.457747 4.239910 6.735774 7.662302 6.056865 7.629384 3.066149 2.506088 0.000000 3.736885 5.213297 6.554951 4.398313 2.071868 6.159989 4.323225 2.162742 1.091708 5.676659 3.503381 6.623119 4.831978 3.240581 6.320367 7.964687 4.703014 7.703219 8.423568 5.374808 6.536433 2.490408 2.426008 1.761409 0.000000 3.044943 5.348969 5.946911 3.545331 2.763430 5.077865 3.991821 2.161832 2.809220 4.501143 1.095751 5.344717 4.043310 2.800544 5.107303 6.542493 2.155706 6.333434 6.955155 5.048272 6.644669 2.519578 3.066166 3.135392 3.816122 0.000000 3.217853 6.807394 7.571974 4.651513 3.442419 6.523507 5.449638 2.155503 2.797880 5.494787 1.096054 6.586755 5.452521 3.504632 5.751756 7.730740 2.163052 7.017316 7.898912 6.602998 8.138187 3.062954 2.501652 2.600065 3.773041 1.755773 0.000000 3.150968 3.320512 4.190946 2.447556 1.021646 3.793660 1.883399 2.835655 2.146742 3.862548 3.518975 4.487231 2.444477 2.008687 4.903215 5.872383 4.721808 6.180590 6.588064 3.077024 4.761372 2.656672 3.793403 2.997617 2.470495 3.091520 4.111678 0.000000 2.347284 7.531309 6.908470 2.927099 4.313964 4.404284 5.312769 6.030646 5.167529 2.161101 5.578777 3.409574 4.218807 3.008198 1.077698 3.929877 6.905787 2.160497 3.421718 6.516499 8.854531 6.616625 6.839506 4.763251 5.951440 4.909625 5.228303 4.942675 0.000000 6.233794 6.836488 4.882794 4.408337 6.717339 2.845509 5.259074 8.723969 8.129159 3.424365 8.346956 2.154241 4.128673 5.797716 3.934768 1.082678 9.309048 3.422612 2.172430 5.484454 7.535217 8.686515 9.797088 8.365336 8.740035 7.298897 8.603603 6.520745 5.012449 0.000000 5.499155 5.815195 6.937574 5.796779 4.642680 6.913862 5.378791 2.806460 4.239804 6.849583 2.176959 7.467800 5.884673 5.139499 7.573899 8.662364 1.095063 8.744837 9.231079 6.007935 6.801851 2.581769 3.143256 4.787501 4.899813 2.516453 3.078355 4.639088 7.421257 9.263010 0.000000 5.240660 7.117959 7.869075 5.973597 5.149637 7.277204 6.218235 3.498044 4.744205 6.759006 2.181418 7.519556 6.375143 5.256660 7.191803 8.576416 1.093980 8.278715 8.905196 7.035566 8.201897 3.775605 3.783323 4.928243 5.620320 2.498393 2.507456 5.425049 6.916436 9.271532 1.768464 0.000000 5.604703 7.191591 8.385562 6.543587 5.086282 8.048388 6.546650 2.805720 4.239398 7.550909 2.178256 8.413627 6.941415 5.564550 8.032412 9.603354 1.094999 9.262079 9.972435 7.375469 8.278886 3.120244 2.594555 4.460643 4.873486 3.073876 2.526766 5.384179 7.644407 10.334688 1.767897 1.768710 0.000000 4.793136 9.076573 7.892333 4.689337 6.589420 5.190892 6.905660 8.384858 7.586642 3.364393 7.793564 3.826242 5.622291 5.275349 2.140232 3.405098 8.977095 1.083529 2.150969 7.864686 10.236926 8.880189 9.244210 7.235202 8.352446 6.996431 7.474648 7.041764 2.474196 4.312506 9.432049 8.808420 9.801053 0.000000 6.287457 8.819228 7.124602 5.242922 7.530072 4.638856 6.902118 9.494226 8.786503 3.858024 8.940604 3.359520 5.605005 6.332050 3.417160 2.145224 10.000192 2.153443 1.083439 7.483936 9.720551 9.733926 10.486922 8.709857 9.499008 7.968751 8.890744 7.664356 4.305948 2.501609 10.215064 9.825951 10.960352 2.469863 0.000000 8.015078 2.092892 2.658595 6.212293 6.285294 5.214142 3.925957 6.961082 7.139456 7.128772 7.346172 6.587251 4.916609 6.834959 8.513168 7.549374 7.604064 9.271287 8.857316 2.684507 1.091007 6.029888 7.780453 8.149318 7.206503 6.750268 8.344527 5.292898 9.094822 7.423089 6.769271 8.117465 8.371341 10.341954 9.678928 0.000000 8.158379 2.024601 3.712225 6.625861 6.110517 6.085542 4.245468 6.594498 6.722985 7.752062 7.324689 7.449135 5.471186 6.957326 9.114247 8.560653 7.625861 10.038503 9.801982 3.249152 1.087934 5.596208 7.246818 7.790122 6.532663 6.949783 8.327380 5.106561 9.548667 8.573425 6.800133 8.340355 8.213879 11.085059 10.703314 1.787528 0.000000 8.082702 2.092859 2.657225 6.210557 6.250117 5.206325 3.922881 7.343096 7.177808 7.123123 7.977466 6.577857 4.912379 6.856525 8.502262 7.533993 8.504567 9.255312 8.839829 2.682765 1.090992 6.480828 8.141111 8.164596 7.048737 7.411807 8.894711 5.238070 9.084906 7.405305 7.786667 9.130366 9.222043 10.323980 9.658644 1.787581 1.787699 0.000000 5.456366 3.984077 2.069358 3.176362 4.952123 1.013747 2.721674 6.835793 6.377039 3.232386 6.767102 2.165139 2.067539 4.534923 4.508065 2.921596 7.652965 4.892754 4.267258 2.640081 4.693776 6.522311 7.916026 6.937515 6.833080 5.779217 7.322513 4.398921 5.391639 2.865842 7.371240 7.866578 8.647537 5.973301 5.055659 4.664272 5.716040 4.653587 0.000000 C14H18N4O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143386 0.2447166 0.1533655 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= 570 RedAO= T EigKep= 1.48D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.78D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413630883275 -989.413630883 1 9.853062867668e+02 -5.693718478251e+03 2.026088135336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4420 279.12 0.4966 0.000 77 78 0.69156 -989.250391674 2 Singlet-A 4.8514 255.56 0.0132 0.000 76 78 0.49514 77 79 -0.47561 3 Singlet-A 5.0973 243.23 0.1768 0.000 74 78 -0.23976 75 78 0.20757 76 78 0.41377 76 80 -0.16231 77 79 0.39907 77 80 0.17153 4 Singlet-A 5.1982 238.51 0.0485 0.000 74 78 0.57597 74 80 -0.10684 75 78 -0.21981 76 78 0.20933 77 79 0.17889 77 80 0.11132 5 Singlet-A 5.5086 225.07 0.0110 0.000 74 78 0.27902 75 78 0.61489 76 79 0.12341 6 Singlet-A 5.5556 223.17 0.2938 0.000 76 79 0.43523 77 79 -0.17950 77 80 0.49523 7 Singlet-A 5.6379 219.91 0.0055 0.000 77 81 0.68336 8 Singlet-A 5.8787 210.90 0.0048 0.000 73 78 0.58952 73 79 -0.23426 75 79 0.15363 76 79 0.14896 77 80 -0.10305 9 Singlet-A 5.9898 206.99 0.3484 0.000 72 78 0.18117 73 78 -0.21254 75 78 -0.12037 75 79 0.10471 76 78 0.11442 76 79 0.44013 77 80 -0.39312 10 Singlet-A 6.0821 203.85 0.0098 0.000 77 82 0.68252 77 85 0.12149 PT13760.200S Thu Mar 17 11:15:29 2022 -19.17160 -19.11724 -19.11042 -14.39940 -14.38088 -14.34178 -14.31617 -10.33213 -10.32739 -10.31981 -10.23429 -10.23230 -10.21683 -10.20129 -10.18769 -10.18692 -10.18181 -10.18004 -10.16098 -10.15741 -10.14969 -1.11780 -1.08746 -1.05307 -1.02439 -0.95190 -0.93471 -0.92436 -0.86270 -0.79298 -0.76747 -0.76298 -0.73748 -0.72557 -0.69565 -0.65572 -0.64390 -0.62996 -0.59694 -0.59282 -0.58055 -0.55366 -0.54777 -0.54320 -0.52542 -0.50931 -0.49270 -0.48858 -0.48182 -0.46643 -0.45885 -0.45656 -0.45264 -0.44631 -0.44023 -0.43420 -0.41927 -0.41853 -0.41172 -0.38294 -0.38094 -0.37301 -0.37143 -0.36713 -0.36319 -0.34724 -0.34086 -0.33660 -0.32541 -0.32391 -0.31652 -0.30712 -0.30079 -0.28547 -0.27280 -0.25419 -0.23306 -0.04837 -0.02381 -0.00493 0.00118 0.01446 0.01733 0.02192 0.02593 0.03035 0.03105 0.03695 0.04154 0.04613 0.04897 0.05376 0.05487 0.05736 0.06521 0.06835 0.07084 0.07380 0.07627 0.07903 0.08152 0.08596 0.08874 0.09144 0.10225 0.10318 0.10756 0.11287 0.11389 0.12104 0.12456 0.12916 0.13138 0.13313 0.13703 0.14352 0.14677 0.14875 0.15042 0.15524 0.15766 0.15937 0.16022 0.16370 0.16952 0.17154 0.17698 0.17887 0.18044 0.18070 0.18879 0.18970 0.19328 0.19422 0.19758 0.20013 0.20264 0.20667 0.20824 0.21062 0.21345 0.21655 0.22085 0.22281 0.22377 0.22846 0.22938 0.23281 0.23688 0.24088 0.24415 0.24773 0.24875 0.25127 0.25538 0.25907 0.26330 0.26459 0.27122 0.27215 0.27580 0.27895 0.28221 0.28718 0.28875 0.29261 0.29480 0.29869 0.30235 0.30709 0.30940 0.31261 0.31513 0.31837 0.32255 0.32377 0.32964 0.33779 0.34191 0.34798 0.35101 0.35577 0.35665 0.35999 0.36163 0.37506 0.38121 0.38556 0.39937 0.40380 0.41306 0.41570 0.42191 0.42963 0.43574 0.44471 0.45024 0.45758 0.46136 0.46360 0.47075 0.47237 0.48410 0.49372 0.50432 0.51159 0.51558 0.51659 0.52543 0.53722 0.54053 0.54491 0.54837 0.55332 0.56677 0.56887 0.57537 0.58381 0.58668 0.59506 0.60406 0.61299 0.61515 0.62159 0.62341 0.62713 0.63923 0.64422 0.64680 0.65291 0.66052 0.66681 0.67708 0.67961 0.68606 0.69344 0.69791 0.70428 0.70647 0.71136 0.71406 0.71809 0.72154 0.72509 0.73428 0.73625 0.74148 0.75208 0.75410 0.76051 0.76321 0.76663 0.78569 0.78874 0.79094 0.80642 0.82130 0.82441 0.83540 0.84472 0.85304 0.86168 0.86798 0.88477 0.89395 0.89786 0.90777 0.91885 0.92103 0.93216 0.93867 0.94452 0.95578 0.97193 0.97667 0.98075 0.99319 1.00536 1.00830 1.01345 1.01957 1.02749 1.03435 1.03747 1.04942 1.05285 1.07430 1.07834 1.08947 1.09232 1.09858 1.10227 1.11946 1.12339 1.13021 1.14531 1.15198 1.15471 1.15887 1.17349 1.18008 1.18567 1.20314 1.20988 1.22327 1.23362 1.25093 1.27585 1.28311 1.29935 1.31092 1.31937 1.33311 1.33658 1.35353 1.36988 1.37682 1.39202 1.40642 1.41951 1.43090 1.44657 1.44839 1.46775 1.47314 1.49756 1.51207 1.51879 1.52923 1.53623 1.54851 1.55239 1.55409 1.55682 1.56317 1.56583 1.57081 1.57168 1.58000 1.59751 1.60650 1.61030 1.61782 1.62856 1.63439 1.64722 1.65435 1.65844 1.66860 1.67998 1.68791 1.69256 1.69602 1.70502 1.71456 1.72263 1.73090 1.74056 1.74681 1.75127 1.75546 1.76133 1.76941 1.78317 1.80705 1.81719 1.82694 1.83449 1.84772 1.86353 1.86948 1.87422 1.87990 1.88842 1.89483 1.90336 1.91248 1.91828 1.92511 1.93082 1.93771 1.95854 1.97894 1.99744 2.00534 2.01363 2.02899 2.04305 2.05551 2.06235 2.08325 2.09983 2.11193 2.11762 2.12901 2.13872 2.14496 2.17446 2.18418 2.19843 2.20840 2.21022 2.21835 2.22851 2.24786 2.27066 2.29526 2.30254 2.31824 2.33062 2.34025 2.37666 2.39073 2.39732 2.41737 2.42524 2.43870 2.44246 2.45438 2.47247 2.48293 2.48730 2.50335 2.52076 2.52511 2.53823 2.54056 2.54686 2.54836 2.56117 2.57021 2.58966 2.59254 2.61082 2.62270 2.63534 2.63846 2.65572 2.65861 2.67353 2.67909 2.69945 2.70540 2.71468 2.72315 2.72744 2.73473 2.74322 2.75291 2.76141 2.77098 2.77925 2.78600 2.80632 2.81142 2.81677 2.82009 2.82765 2.83484 2.84758 2.85281 2.86702 2.87168 2.87752 2.88785 2.89420 2.91304 2.91965 2.92548 2.94360 2.95465 2.96670 2.97992 2.98546 2.99550 3.01179 3.02540 3.04442 3.04868 3.07575 3.09333 3.11825 3.12285 3.20639 3.21202 3.23953 3.25626 3.30144 3.31824 3.34474 3.34797 3.35872 3.39195 3.41428 3.43765 3.46631 3.48250 3.52797 3.54928 3.56988 3.59687 3.63023 3.64104 3.66469 3.71028 3.74651 3.78642 3.79742 3.81879 3.82148 3.83105 3.85502 3.86688 3.88277 3.89702 3.91054 3.91781 3.94574 3.96899 4.00863 4.03740 4.04034 4.06153 4.10544 4.11712 4.12598 4.21778 4.22303 4.35864 4.45943 4.70457 4.77921 4.83825 4.87912 4.95430 4.97521 5.04050 5.09254 5.09936 5.17597 5.25856 5.32270 5.34406 5.42856 5.70051 5.81941 5.88125 23.62016 23.81577 23.85514 23.87687 23.88741 23.91075 23.91894 23.93927 23.95306 23.96656 23.98540 24.06261 24.09755 24.18610 35.52202 35.64370 35.69823 35.72780 49.91901 50.00084 50.03908 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.460453 -0.164750 -0.424822 -0.120019 -0.208389 -0.279731 -0.598793 -0.195831 -0.161864 0.948386 -0.124163 0.376493 0.374277 -0.032966 -0.521822 -0.682384 -0.623752 -0.487261 -0.226354 0.277447 -0.136000 0.162259 0.160054 0.181334 0.179280 0.153938 0.154241 0.396961 0.178937 0.167923 0.144832 0.146331 0.145787 0.170739 0.171990 0.176662 0.183243 0.176354 0.421883 -0.00000 -0.3505 2.5834 0.4024 2.6379 -99.4933 -127.8762 -126.4053 -0.5111 -5.9465 -0.0674 18.4317 -9.9513 -8.4804 -0.5111 -5.9465 -0.0674 -39.7678 76.5558 -9.0593 42.9865 16.5875 6.9245 17.2108 12.4584 -3.8230 2.3923 -4760.1612 -3667.7310 -688.9772 71.5741 -171.6906 266.6519 -34.4995 -19.2882 20.6402 -1251.6407 -1031.8090 -750.7898 67.5059 -16.7345 -8.3319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Electronic spectrum benomyl CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4136309 RMSD=1.620e-09 PG=C01 [X(C14H18N4O3)] 0 -0.2819145289 -2.566544357 -0.6963309534 0 2.5250904919 2.9993629493 -0.3454324485 0 0.4493084274 3.6401808672 0.2832563155 0 -0.6650991442 -0.3221256458 -0.4030127396 0 1.406281231 -1.1065223916 -1.1903767941 0 -1.3979416016 1.6698554339 0.2205676054 0 0.9368963385 1.4452700977 -0.3544507947 0 3.3929865869 -2.2106809916 -0.1706562813 0 2.4587207885 -2.1085775473 -1.3790161104 0 -2.0508560308 -0.4479907605 -0.1305031924 0 2.7120846481 -2.7005774843 1.1104323966 0 -2.4963551242 0.8211982733 0.2603908605 0 -0.2919923267 1.0048543526 -0.1804605705 0 0.1800550923 -1.4297645018 -0.7671941711 0 -2.9419026754 -1.514446569 -0.2086606598 0 -3.818113564 1.0783413525 0.5943655073 0 3.683466792 -2.7879038973 2.289232516 0 -4.2747161734 -1.2625881416 0.126009141 0 -4.7086605963 0.0079020082 0.5232832067 0 1.2157016758 2.7543523172 -0.1041316879 0 2.9736964325 4.3552201722 -0.1275273105 0 3.8522804126 -1.2307684945 0.0078420968 0 4.2064298298 -2.8949490359 -0.4386635868 0 1.984843921 -3.0679985585 -1.5854367492 0 3.0263013455 -1.8212076291 -2.2662008247 0 1.8880699827 -2.0267234523 1.3704153847 0 2.2631890853 -3.6832244888 0.9254117664 0 1.683925563 -0.1315428875 -1.063534692 0 -2.6210694333 -2.496930008 -0.513989521 0 -4.1337704386 2.070021628 0.8928999227 0 4.1212384545 -1.8086601929 2.5096885253 0 3.1812832757 -3.1407828535 3.1948158228 0 4.5055307996 -3.4778066978 2.0718203505 0 -4.9872102064 -2.0773206795 0.0750361137 0 -5.7504194434 0.1645269734 0.7763606116 0 2.8294454065 4.6420605963 0.9151664401 0 4.033513988 4.3495098908 -0.3732002458 0 2.4378967827 5.0443271744 -0.7819837756 0 -1.3654795848 2.6585697404 0.4420901637 Gaussian 16 17-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF40 water 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1107 A 981 A 981 1416 1107 77 77 1692.9355102344 39 39 39 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 -0.0368508365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.243535 0.000000 6.325956 2.261585 0.000000 2.295709 4.605748 4.172858 0.000000 2.285990 4.338659 5.061480 2.350710 0.000000 4.475858 4.180685 2.701563 2.212216 4.190788 0.000000 4.206785 2.222082 2.337102 2.385883 2.725938 2.415068 0.000000 3.729326 5.284728 6.565353 4.482041 2.491183 6.177751 4.408190 0.000000 2.861271 5.211886 6.312615 3.728571 1.465377 5.631081 3.999440 1.530820 0.000000 2.817372 5.733213 4.809903 1.417895 3.675431 2.243841 3.544186 5.722247 4.965140 0.000000 3.499484 5.885901 6.783037 4.399195 3.088666 6.065052 4.741859 1.531279 2.571383 5.412917 0.000000 4.158830 5.506936 4.077269 2.258493 4.588181 1.388639 3.543263 6.637954 5.985317 1.400753 6.344550 0.000000 3.608478 3.455609 2.776600 1.396286 2.891708 1.351360 1.316968 4.890688 4.323935 2.281854 4.941772 2.255503 0.000000 1.229108 5.029338 5.184620 1.440062 1.336862 3.615714 3.001498 3.359854 2.455083 2.519170 3.398768 3.644988 2.548422 0.000000 2.901770 7.090924 6.189708 2.577448 4.476256 3.564805 4.881215 6.373147 5.557828 1.391905 5.925748 2.423584 3.656460 3.172657 0.000000 5.239828 6.694011 4.987053 3.591319 5.937444 2.519295 4.862613 7.962593 7.310905 2.445061 7.562410 1.387338 3.610995 4.912208 2.852218 0.000000 4.968585 6.463416 7.470207 5.677876 4.485566 7.069067 5.696707 2.543348 3.926517 6.649269 1.529960 7.438549 6.024008 4.843571 7.194212 8.607795 0.000000 4.280071 8.038896 6.810160 3.767449 5.833606 4.109014 5.892728 7.731789 6.951257 2.382209 7.200853 2.742771 4.593181 4.546509 1.397079 2.430596 8.386823 0.000000 5.264154 7.875955 6.313138 4.161410 6.447564 3.716798 5.891414 8.428544 7.711653 2.774743 7.921368 2.371678 4.582153 5.256592 2.444324 1.394262 9.020139 1.400100 0.000000 5.559271 1.353793 1.233742 3.618212 4.015296 2.848279 1.361649 5.421859 5.178659 4.574505 5.785377 4.201110 2.310781 4.361083 5.959802 5.351281 6.521860 6.806869 6.560084 0.000000 7.670291 1.444673 2.655665 5.932478 5.780750 5.142331 3.559193 6.579417 6.603946 6.951041 7.168352 6.523899 4.678940 6.455978 8.333900 7.575470 7.574214 9.174069 8.851064 2.377787 0.000000 4.401332 4.447499 5.948295 4.626138 2.726550 6.001975 3.973903 1.096832 2.153122 5.956417 2.162427 6.676790 4.712586 3.758393 6.803548 8.031870 2.767293 8.127918 8.665431 4.779673 5.656280 0.000000 4.507713 6.130131 7.572652 5.509309 3.406519 7.258168 5.434560 1.096239 2.134744 6.725786 2.161145 7.695827 5.959105 4.297254 7.284047 9.013739 2.779634 8.655247 9.425005 6.400857 7.360801 1.759058 0.000000 2.485993 6.216297 7.130887 3.995015 2.082834 6.095256 4.794071 2.172432 1.089797 5.026743 2.816307 6.214023 4.872994 2.571108 5.346201 7.457747 4.239910 6.735774 7.662302 6.056865 7.629384 3.066149 2.506088 0.000000 3.736885 5.213297 6.554951 4.398313 2.071868 6.159989 4.323225 2.162742 1.091708 5.676659 3.503381 6.623119 4.831978 3.240581 6.320367 7.964687 4.703014 7.703219 8.423568 5.374808 6.536433 2.490408 2.426008 1.761409 0.000000 3.044943 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4.398921 5.391639 2.865842 7.371240 7.866578 8.647537 5.973301 5.055659 4.664272 5.716040 4.653587 0.000000 C14H18N4O3 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3143386 0.2447166 0.1533655 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= 981 RedAO= T EigKep= 1.07D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 9.02D-07 NBFU= 978 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= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418855186548 -989.481627956520 -0.062772769973 -989.481677501847 -0.000049545327 -989.481930450183 -0.000252948335 -989.481952001803 -0.000021551620 -989.481955913011 -0.000003911208 -989.481956161701 -0.000000248690 -989.481956178590 -0.000000016889 -989.481956181548 -0.000000002958 -989.481956181657 -0.000000000109 -989.481956181682 -0.000000000025 -989.481956182 11 9.850085970535e+02 -5.693804498735e+03 2.026403520234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. 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7.21450 7.22369 7.24785 7.25338 7.26196 7.27878 7.29836 7.31597 7.32140 7.34385 7.35887 7.36872 7.37385 7.38613 7.38678 7.38972 7.41413 7.42621 7.43746 7.47844 7.48645 7.50306 7.50741 7.53253 7.56042 7.57660 7.59150 7.63497 7.64699 7.64960 7.69901 7.71768 7.77251 7.83313 7.85178 7.88335 7.92025 7.93014 7.94261 7.95294 7.96059 7.97386 8.00040 8.02744 8.05475 8.08199 8.09540 8.15691 8.16798 8.18721 8.22071 8.23177 8.23607 8.27412 8.29302 8.34956 8.37557 8.38438 8.40708 8.53367 8.53669 8.56877 8.66440 8.67686 9.37779 10.38159 10.38478 10.42342 10.46960 10.54069 10.58525 10.62822 10.68387 10.73934 10.78088 10.86321 10.96685 11.06391 11.16736 11.19526 11.34358 11.36584 11.52205 11.54340 11.87899 14.37008 14.40506 14.42451 14.45747 14.50426 14.51675 14.53386 14.65201 14.67912 14.78670 14.87964 14.98195 15.06441 15.10920 15.19818 24.11098 24.24639 24.30532 24.38357 24.49474 24.54317 24.93983 25.03372 25.12847 25.18313 25.25211 25.39717 25.42814 25.80650 36.07535 36.19147 36.24640 36.38018 50.21347 50.45726 50.47164 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.838468 -0.555576 -0.780071 -1.017786 -0.747537 -1.003228 -1.089040 -0.196264 0.018293 0.449573 -0.290899 0.196214 1.525219 1.060995 -0.000277 0.113290 -0.530216 -0.501264 -0.261283 1.143822 -0.015043 0.176735 0.150328 0.180161 0.143676 0.198369 0.168544 0.357186 0.187954 0.172611 0.156752 0.146249 0.154693 0.156815 0.157800 0.164858 0.159970 0.164239 0.322607 -0.00000 -0.2112 2.5039 0.3362 2.5351 -99.7082 -128.2229 -125.9498 -0.5991 -5.9585 -0.2091 18.2521 -10.2626 -7.9895 -0.5991 -5.9585 -0.2091 -36.4030 72.8733 -9.5719 42.3164 17.8812 6.0635 16.7552 12.5946 -4.1228 2.2227 -4774.4859 -3680.5988 -687.6843 70.4693 -169.3439 256.5929 -35.2139 -20.3076 21.0791 -1255.4584 -1030.7675 -749.9453 66.2707 -17.8668 -7.3832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS PAULAPLA 17-Mar-2022 0 Single Point benomyl CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4819562 RMSD=3.775e-09 Dipole=0.0119517,0.992115,0.1018387 Quadrupole=13.3238448,-7.328682,-5.9951628,-2.6103769,-4.2631578,0.3044679 PG=C01 [X(C14H18N4O3)] 0 -0.2819145289 -2.566544357 -0.6963309534 0 2.5250904919 2.9993629493 -0.3454324485 0 0.4493084274 3.6401808672 0.2832563155 0 -0.6650991442 -0.3221256458 -0.4030127396 0 1.406281231 -1.1065223916 -1.1903767941 0 -1.3979416016 1.6698554339 0.2205676054 0 0.9368963385 1.4452700977 -0.3544507947 0 3.3929865869 -2.2106809916 -0.1706562813 0 2.4587207885 -2.1085775473 -1.3790161104 0 -2.0508560308 -0.4479907605 -0.1305031924 0 2.7120846481 -2.7005774843 1.1104323966 0 -2.4963551242 0.8211982733 0.2603908605 0 -0.2919923267 1.0048543526 -0.1804605705 0 0.1800550923 -1.4297645018 -0.7671941711 0 -2.9419026754 -1.514446569 -0.2086606598 0 -3.818113564 1.0783413525 0.5943655073 0 3.683466792 -2.7879038973 2.289232516 0 -4.2747161734 -1.2625881416 0.126009141 0 -4.7086605963 0.0079020082 0.5232832067 0 1.2157016758 2.7543523172 -0.1041316879 0 2.9736964325 4.3552201722 -0.1275273105 0 3.8522804126 -1.2307684945 0.0078420968 0 4.2064298298 -2.8949490359 -0.4386635868 0 1.984843921 -3.0679985585 -1.5854367492 0 3.0263013455 -1.8212076291 -2.2662008247 0 1.8880699827 -2.0267234523 1.3704153847 0 2.2631890853 -3.6832244888 0.9254117664 0 1.683925563 -0.1315428875 -1.063534692 0 -2.6210694333 -2.496930008 -0.513989521 0 -4.1337704386 2.070021628 0.8928999227 0 4.1212384545 -1.8086601929 2.5096885253 0 3.1812832757 -3.1407828535 3.1948158228 0 4.5055307996 -3.4778066978 2.0718203505 0 -4.9872102064 -2.0773206795 0.0750361137 0 -5.7504194434 0.1645269734 0.7763606116 0 2.8294454065 4.6420605963 0.9151664401 0 4.033513988 4.3495098908 -0.3732002458 0 2.4378967827 5.0443271744 -0.7819837756 0 -1.3654795848 2.6585697404 0.4420901637