Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 water EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564704/Gau-6439.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564704/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/ #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 2 2 2 0 0 0 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 -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 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.724 1.7335 1.731 1.82 1.7496 1.3346 1.4359 1.3349 1.2617 1.3861 1.3061 1.3087 1.3478 1.5153 1.0911 1.0908 1.4979 1.0882 1.0911 1.3903 1.3927 1.3877 1.0811 1.3849 1.0832 1.3952 1.3948 1.3842 1.0813 1.3872 1.0813 1.0783 1.3842 1.3836 1.0826 1.3844 1.081 1.385 1.081 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.3103 120.913 109.9478 128.9686 123.5829 102.1858 102.0837 112.5718 109.343 108.7832 110.0406 109.4345 106.4751 111.9495 109.1534 104.046 112.1999 111.4217 107.6725 120.3732 111.5893 128.0249 121.0242 120.2769 118.693 120.9991 119.9544 119.0464 121.0964 119.9802 118.923 120.7857 121.0247 117.9154 119.1026 120.1105 120.7866 119.0141 120.2412 120.7446 110.2923 122.9633 126.7311 119.3653 119.1145 121.5194 121.3681 119.1581 119.4709 119.5077 119.4023 121.0897 118.9576 120.1394 120.9028 119.1458 119.9235 120.9307 119.1456 119.8072 121.0451 115.4759 121.5411 122.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 66.1528 -58.6821 -173.4008 17.5477 -161.2603 -175.9333 -0.2739 58.5923 -64.0393 -179.943 -116.1574 121.211 5.3073 0.9894 179.7434 176.1985 -5.0474 -170.0292 8.5637 -118.1899 67.9501 -0.5252 -179.9039 -1.198 -179.8936 1.0954 -179.5358 -145.0617 36.2438 -22.8231 158.4825 93.845 -84.8494 -111.5053 67.6001 11.6236 -169.271 132.4421 -48.4525 178.4758 -1.3471 -0.6435 179.5336 -178.6594 1.0862 0.4666 -179.7878 0.1778 -179.6396 -179.9977 0.1849 0.1715 -179.9005 -179.5767 0.3512 3.6387 -176.6815 177.6849 -2.6353 176.0219 -3.359 1.9906 -177.3903 -179.6996 0.4831 0.1165 -179.7008 179.5274 -0.6551 -0.4002 179.4173 -178.8083 1.0269 1.511 -178.6538 -0.2459 179.7427 179.1331 -0.8783 179.7966 0.3274 -0.0373 -179.5065 179.5856 -0.9487 -0.403 179.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2781.9868933646 38 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= 660 RedAO= T EigKep= 1.09D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.14D-07 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00331 0.00569 0.01196 0.01468 0.01654 0.01959 0.02057 0.02181 0.02212 0.02234 0.02235 0.02247 0.02254 0.02265 0.02267 0.02273 0.02282 0.02287 0.02293 0.02296 0.02297 0.02310 0.02370 0.02477 0.02664 0.02665 0.03162 0.05016 0.05273 0.05919 0.06536 0.06797 0.07313 0.10144 0.10583 0.11621 0.13497 0.14195 0.15918 0.15941 0.15988 0.16000 0.16002 0.16006 0.16013 0.16022 0.16047 0.19271 0.21618 0.21995 0.22131 0.22924 0.23132 0.23403 0.23739 0.23945 0.24312 0.24619 0.24714 0.24815 0.24999 0.25014 0.25411 0.25686 0.27061 0.27473 0.29095 0.29626 0.30881 0.32236 0.32337 0.32946 0.34717 0.34769 0.34825 0.35119 0.35612 0.35705 0.35766 0.35838 0.35851 0.35869 0.35876 0.36208 0.36211 0.38609 0.40887 0.43161 0.43234 0.43287 0.43703 0.46832 0.47321 0.47470 0.47527 0.48041 0.48247 0.48271 0.48473 0.49081 0.50766 0.54232 0.56189 0.61836 0.63521 0.65041 0.88037 -2.11190571e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.32241 3.34247 3.33465 3.50046 3.34717 2.57302 2.74500 2.54190 2.40284 2.64440 2.49422 2.50457 2.57759 2.88688 2.06121 2.06216 2.84425 2.05654 2.06344 2.64059 2.64460 2.63391 2.04568 2.63034 2.04940 2.64947 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62735 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77307 2.11350 1.91444 2.25395 2.14457 1.78943 1.79330 1.97009 1.89642 1.88631 1.92642 1.90276 1.87931 1.96977 1.89328 1.79525 1.95228 1.94909 1.89646 2.09999 1.95858 2.22414 2.10244 2.10743 2.07308 2.11285 2.08956 2.08067 2.11246 2.09187 2.07880 2.12378 2.09934 2.05530 2.07247 2.10455 2.10612 2.07243 2.10587 2.10487 1.92319 2.14310 2.21689 2.08995 2.06800 2.12506 2.11981 2.06847 2.09489 2.08043 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07605 2.08583 2.12129 2.00432 2.12567 2.15318 1.05350 -1.11999 -3.12676 0.36154 -2.74944 -3.09546 -0.00389 1.11338 -1.02944 -3.06402 -1.96747 2.17289 0.13832 0.01099 -3.13186 3.09735 -0.04550 -2.90025 0.20566 -2.11527 1.13350 -0.00439 -3.14079 -0.01264 3.13028 0.01076 -3.13611 -2.45148 0.72339 -0.32548 2.84938 1.73534 -1.37298 -1.97262 1.14558 0.16825 -2.99674 2.29808 -0.86691 3.10485 -0.02046 -0.01380 -3.13910 -3.10473 0.02535 0.01385 -3.13926 -0.00005 -3.13027 3.12533 -0.00488 -0.00005 3.13793 -3.13021 0.00777 0.07856 -3.08350 3.11557 -0.04649 3.07791 -0.06866 0.03937 -3.10720 -3.12654 0.01446 0.00366 -3.13852 3.12659 -0.01441 -0.01139 3.13079 -3.13997 0.00623 0.02185 -3.11514 -0.00804 3.13089 3.13860 -0.00565 -3.13522 0.01144 0.00172 -3.13479 3.12849 -0.01820 -0.01043 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00018 0.00019 0.00019 0.00001 -0.00007 0.00004 -0.00002 -0.00008 -0.00007 -0.00007 -0.00001 -0.00000 0.00000 0.00009 -0.00001 0.00003 -0.00007 -0.00006 0.00003 -0.00008 -0.00006 -0.00006 0.00004 -0.00012 -0.00001 0.00011 0.00001 -0.00005 -0.00014 -0.00005 -0.00013 -0.00006 -0.00014 0.00007 0.00007 0.00006 0.00006 0.00005 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 3.32240 3.34246 3.33465 3.50044 3.34718 2.57302 2.74500 2.54190 2.40285 2.64440 2.49422 2.50457 2.57760 2.88688 2.06121 2.06216 2.84425 2.05655 2.06344 2.64059 2.64460 2.63391 2.04569 2.63034 2.04940 2.64948 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62736 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77308 2.11350 1.91444 2.25394 2.14459 1.78943 1.79330 1.97010 1.89642 1.88631 1.92641 1.90277 1.87930 1.96978 1.89328 1.79526 1.95227 1.94909 1.89645 2.09999 1.95857 2.22415 2.10244 2.10743 2.07308 2.11285 2.08956 2.08066 2.11246 2.09187 2.07880 2.12377 2.09935 2.05529 2.07247 2.10455 2.10611 2.07244 2.10587 2.10487 1.92319 2.14310 2.21690 2.08996 2.06800 2.12506 2.11981 2.06848 2.09489 2.08044 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07606 2.08584 2.12128 2.00432 2.12567 2.15318 1.05368 -1.11980 -3.12657 0.36155 -2.74951 -3.09543 -0.00391 1.11331 -1.02951 -3.06408 -1.96748 2.17289 0.13832 0.01109 -3.13187 3.09738 -0.04557 -2.90030 0.20569 -2.11536 1.13344 -0.00445 -3.14075 -0.01276 3.13027 0.01088 -3.13610 -2.45153 0.72325 -0.32553 2.84925 1.73528 -1.37312 -1.97255 1.14565 0.16831 -2.99668 2.29813 -0.86686 3.10485 -0.02046 -0.01380 -3.13911 -3.10474 0.02536 0.01384 -3.13925 -0.00005 -3.13027 3.12534 -0.00488 -0.00004 3.13794 -3.13022 0.00777 0.07856 -3.08349 3.11555 -0.04650 3.07790 -0.06867 0.03938 -3.10718 -3.12655 0.01446 0.00365 -3.13852 3.12660 -0.01442 -0.01139 3.13078 -3.13995 0.00625 0.02185 -3.11514 -0.00805 3.13088 3.13859 -0.00567 -3.13522 0.01145 0.00173 -3.13479 3.12849 -0.01821 -0.01043 3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001220 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.654782e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0529490733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.873445 0.000000 5.366510 8.594275 0.000000 5.028939 6.870769 8.408933 0.000000 4.021054 8.318141 5.913887 3.909793 0.000000 2.967752 6.442632 5.899482 2.623986 2.950731 0.000000 3.409834 9.310946 6.231769 4.274647 1.334638 3.302088 0.000000 4.384384 9.607584 4.871120 6.017964 2.169417 4.498301 2.244362 0.000000 4.545540 7.396380 6.710161 2.703333 1.435930 2.498710 2.410860 3.568427 0.000000 5.160035 6.008130 8.547460 1.820021 5.208270 2.863138 5.525536 7.140102 4.126750 0.000000 3.825468 6.720740 6.718704 1.749562 2.455270 1.261739 2.984364 4.435934 1.515287 2.760878 0.000000 5.738848 4.510551 8.166868 2.755785 5.577574 3.136780 6.165512 7.405324 4.459350 1.497925 3.218887 0.000000 5.366644 3.986264 7.241024 3.758121 5.761986 3.073156 6.345617 7.297256 4.889554 2.514634 3.630156 1.390291 0.000000 7.002775 3.984107 8.992561 3.323474 6.214949 4.212097 6.978546 8.117389 4.941130 2.507370 4.006154 1.392680 2.394096 0.000000 2.697787 6.575582 4.515175 3.940981 2.875892 1.386113 3.294331 3.790792 2.967320 4.160712 2.334116 4.140002 3.685118 5.145910 0.000000 6.362040 2.699047 7.224603 4.897011 6.524040 4.100623 7.271740 7.899339 5.681850 3.793789 4.640760 2.417854 1.387728 2.773871 4.384261 0.000000 7.802274 2.700111 8.994498 4.568867 6.932137 5.018506 7.835454 8.670492 5.728235 3.787423 4.943531 2.418604 2.775656 1.384864 5.678115 2.413230 0.000000 4.536214 8.523632 5.089351 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3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088026 0.1270998 0.0950585 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= 676 675 675 676 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.0199082880 38 38 38 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 -0.0488673968 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.6434161054 38 38 38 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 -0.0534433110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.8540356467 38 38 38 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 -0.0535740750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2714.5301737750 38 38 38 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 -0.0484177527 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2709.8744677472 38 38 38 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 -0.0487832663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.8736906968 38 38 38 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 -0.0513731921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.7302314626 38 38 38 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 -0.0518120788 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.5557224100 38 38 38 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 -0.0518186298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.2423238021 38 38 38 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 -0.0521058502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.0752446556 38 38 38 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 -0.0521575849 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.3415487107 38 38 38 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 -0.0524089231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.9814187941 38 38 38 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 -0.0522613271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.2621964387 38 38 38 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 -0.0522840635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.7800716361 38 38 38 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 -0.0522929225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9341279537 38 38 38 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 -0.0522983692 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.7712309854 38 38 38 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 -0.0522967422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.8644376831 38 38 38 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 -0.0522988858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9666786292 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20124298310 -2653.41754793635 -0.216304953252 -2653.74140799030 -0.323860053947 -2653.76868693949 -0.027278949195 -2653.79373549825 -0.025048558759 -2653.79429588874 -0.000560390490 -2653.79440679227 -0.000110903527 -2653.79441519073 -0.000008398465 -2653.79441610110 -0.000000910368 -2653.79441628650 -0.000000185398 -2653.79441629484 -0.000000008337 -2653.79441629582 -0.000000000984 -2653.79441629660 -0.000000000783 -2653.79441629603 0.000000000573 -2653.79441629633 -0.000000000304 -2653.79441629661 -0.000000000277 -2653.79441630 16 2.647037453251e+03 -1.182555062201e+04 3.742779431847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -2.11311541e+00 -9.98084517e-01 -1.10038383e+00 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 17 17 17 16 7 7 7 7 6 6 6 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 -0.003660377 -0.009215469 -0.012310101 0.005592146 0.012805188 0.006189416 -0.009439477 0.011677707 0.001701443 0.002371569 -0.012072272 0.003128363 0.009206771 0.002184693 0.007930993 0.002333921 0.002598962 -0.007824627 0.000393927 -0.013988136 -0.011829344 -0.013406779 0.007346786 0.002034962 0.006625419 -0.002445697 0.005949771 0.003936556 0.000202612 -0.006911108 0.000592429 -0.003277450 0.005406600 0.000617691 -0.001301852 -0.002156699 -0.002895768 0.001021057 -0.004004619 0.002333360 -0.003623080 0.002047477 0.000128043 0.002293376 0.000617374 -0.002202289 0.004037011 -0.002675462 0.003365858 -0.001252021 0.003720176 0.007460161 0.008295825 0.013691881 0.000287817 0.005439483 0.004077048 0.004131977 0.002351009 0.003825862 -0.002853923 -0.006462984 -0.002928892 -0.004366223 0.001035665 -0.003490912 0.002713028 0.002336420 0.003867618 0.004552720 -0.005862690 -0.001058805 -0.016637946 -0.004311156 -0.009213945 -0.000789967 -0.001144152 -0.000445721 -0.000291967 0.001749943 -0.000207688 -0.000920261 0.000498820 0.000160815 0.000595292 -0.000826216 0.000706479 -0.000901676 -0.000343435 -0.000426833 0.000141263 -0.001039156 0.000115155 0.000029383 0.001246218 0.000089915 0.000819746 0.000565709 0.000826069 0.000940967 0.000045190 -0.000652233 0.000363617 -0.001456501 0.000188032 -0.000491819 0.000078653 -0.000259213 -0.000362161 0.000948821 0.000550186 -0.000313031 -0.000136880 -0.000429433 0.016637946 0.005083993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79960682997 -2653.79961093194 -0.000004101969 -2653.79961092865 0.000000003296 -2653.79961096864 -0.000000039994 -2653.79961096994 -0.000000001297 -2653.79961097081 -0.000000000871 -2653.79961097038 0.000000000432 -2653.79961097060 -0.000000000220 -2653.79961097072 -0.000000000127 -2653.79961097 9 2.646221553729e+03 -1.178859707074e+04 3.724655716283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT211953.300S Thu Jul 22 12:49:35 2021 -2.21976853e+00 -1.01887114e+00 -1.10120426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.799611 4.656E-9 2.916E-6 -9.3496645,-2.7798526,12.1295172,-10.2004195,1.7345324,-3.6035336 C01 [X(C17H13Cl3N4S1)] 2.2641705 -0.8420851 1.158683 -0.000000859 0.000003958 0.000001772 0.000000645 -0.000003657 -0.000000987 0.000002209 -0.000000324 0.000003604 -0.000002971 0.000003110 -0.000003328 -0.000001024 -0.000004791 0.000005414 -0.000006171 0.000003784 -0.000005952 -0.000000890 -0.000001205 0.000000359 -0.000002399 -0.000004986 0.000011365 0.000000594 0.000000687 -0.000002507 -0.000002938 -0.000000710 0.000000825 0.000005544 -0.000008013 0.000006063 0.000000672 0.000000816 -0.000002726 0.000000464 -0.000001244 0.000000120 -0.000000302 -0.000001405 -0.000000197 0.000003930 -0.000000038 0.000003772 0.000000117 -0.000001076 -0.000001554 -0.000000122 -0.000002382 -0.000001986 0.000001347 0.000007427 -0.000008110 -0.000001361 -0.000001426 -0.000002518 -0.000003080 0.000000679 -0.000000056 0.000001525 0.000002327 0.000001293 0.000000890 0.000002091 0.000003018 0.000003469 -0.000002360 0.000001852 -0.000003163 0.000003816 0.000001276 0.000002436 0.000005956 -0.000007094 0.000000516 0.000000363 -0.000001073 0.000000022 -0.000001485 0.000000333 -0.000001433 0.000001365 -0.000002064 -0.000000733 -0.000001448 -0.000003727 -0.000001031 0.000000731 -0.000001209 0.000000481 -0.000001141 -0.000002808 -0.000000025 0.000000475 0.000000315 0.000001310 -0.000001783 -0.000001567 0.000001435 -0.000000998 0.000001605 0.000001232 0.000000090 0.000000367 -0.000000421 0.000001645 0.000002417 0.000000968 0.000000063 0.000002128 -0.000000882 0.000001090 0.000001567 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS4 PAULAPLA Optimization imibenconazole_cis CONF39 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 2 2 2 0 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/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 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 179.1102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00217 0.00325 0.00450 0.00672 0.00787 0.01411 0.01470 0.01642 0.01716 0.01718 0.01739 0.01826 0.02034 0.02204 0.02213 0.02402 0.02456 0.02542 0.02572 0.02576 0.02620 0.02686 0.02868 0.02887 0.02921 0.03074 0.03645 0.03691 0.04778 0.05011 0.05347 0.05818 0.07090 0.07275 0.09051 0.09103 0.09642 0.11189 0.11204 0.11291 0.11469 0.11825 0.11843 0.12018 0.12313 0.12461 0.12609 0.12989 0.14960 0.15077 0.15379 0.15567 0.16173 0.17132 0.17915 0.18222 0.18397 0.18903 0.19136 0.19309 0.20089 0.20473 0.21285 0.21608 0.21936 0.22723 0.24804 0.24868 0.24980 0.25228 0.25457 0.27231 0.29266 0.31633 0.31698 0.32717 0.33816 0.33948 0.34697 0.34738 0.35636 0.35765 0.36026 0.36138 0.36211 0.36215 0.36426 0.36686 0.37193 0.37342 0.37565 0.39972 0.40962 0.41817 0.41935 0.42421 0.44495 0.46156 0.46220 0.46308 0.46617 0.48244 0.48923 0.50379 0.50756 0.55045 0.62736 0.88478 Angle between quadratic step and forces= 69.40 degrees. 1 2 0.00021390 0.00000002 0.00000001 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 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 3.32241 3.34247 3.33465 3.50046 3.34717 2.57302 2.74500 2.54190 2.40284 2.64440 2.49422 2.50457 2.57759 2.88688 2.06121 2.06216 2.84425 2.05654 2.06344 2.64059 2.64460 2.63391 2.04568 2.63034 2.04940 2.64947 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62735 2.62355 2.04711 2.62587 2.04378 2.62824 2.04501 2.03833 1.77307 2.11350 1.91444 2.25395 2.14457 1.78943 1.79330 1.97009 1.89642 1.88631 1.92642 1.90276 1.87931 1.96977 1.89328 1.79525 1.95228 1.94909 1.89646 2.09999 1.95858 2.22414 2.10244 2.10743 2.07308 2.11285 2.08956 2.08067 2.11246 2.09187 2.07880 2.12378 2.09934 2.05530 2.07247 2.10455 2.10612 2.07243 2.10587 2.10487 1.92319 2.14310 2.21689 2.08995 2.06800 2.12506 2.11981 2.06847 2.09489 2.08043 2.07985 2.12290 2.06904 2.10037 2.11377 2.07495 2.10090 2.10733 2.07605 2.08583 2.12129 2.00432 2.12567 2.15318 1.05350 -1.11999 -3.12676 0.36154 -2.74944 -3.09546 -0.00389 1.11338 -1.02944 -3.06402 -1.96747 2.17289 0.13832 0.01099 -3.13186 3.09735 -0.04550 -2.90025 0.20566 -2.11527 1.13350 -0.00439 -3.14079 -0.01264 3.13028 0.01076 -3.13611 -2.45148 0.72339 -0.32548 2.84938 1.73534 -1.37298 -1.97262 1.14558 0.16825 -2.99674 2.29808 -0.86691 3.10485 -0.02046 -0.01380 -3.13910 -3.10473 0.02535 0.01385 -3.13926 -0.00005 -3.13027 3.12533 -0.00488 -0.00005 3.13793 -3.13021 0.00777 0.07856 -3.08350 3.11557 -0.04649 3.07791 -0.06866 0.03937 -3.10720 -3.12654 0.01446 0.00366 -3.13852 3.12659 -0.01441 -0.01139 3.13079 -3.13997 0.00623 0.02185 -3.11514 -0.00804 3.13089 3.13860 -0.00565 -3.13522 0.01144 0.00172 -3.13479 3.12849 -0.01820 -0.01043 3.12606 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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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0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 0.00010 0.00011 0.00012 0.00001 -0.00005 0.00009 -0.00002 -0.00021 -0.00020 -0.00019 -0.00008 -0.00007 -0.00006 0.00007 -0.00001 -0.00005 -0.00013 0.00000 0.00007 -0.00015 -0.00013 -0.00004 0.00003 -0.00009 -0.00000 0.00008 0.00001 -0.00013 -0.00019 -0.00012 -0.00018 -0.00014 -0.00020 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 0.00010 0.00011 0.00012 0.00001 -0.00005 0.00009 -0.00002 -0.00021 -0.00020 -0.00019 -0.00008 -0.00007 -0.00006 0.00007 -0.00001 -0.00005 -0.00013 0.00000 0.00007 -0.00015 -0.00013 -0.00004 0.00003 -0.00009 -0.00000 0.00008 0.00001 -0.00013 -0.00019 -0.00012 -0.00018 -0.00014 -0.00020 0.00004 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.32239 3.34245 3.33464 3.50044 3.34715 2.57302 2.74500 2.54190 2.40285 2.64439 2.49422 2.50457 2.57760 2.88687 2.06121 2.06216 2.84425 2.05655 2.06344 2.64059 2.64460 2.63391 2.04569 2.63034 2.04940 2.64948 2.65182 2.62553 2.04562 2.63060 2.04583 2.03708 2.62736 2.62354 2.04711 2.62586 2.04378 2.62824 2.04501 2.03833 1.77308 2.11351 1.91444 2.25393 2.14458 1.78943 1.79330 1.97009 1.89643 1.88631 1.92641 1.90278 1.87929 1.96978 1.89328 1.79525 1.95227 1.94910 1.89645 2.09999 1.95858 2.22414 2.10243 2.10744 2.07308 2.11285 2.08956 2.08066 2.11246 2.09187 2.07880 2.12377 2.09936 2.05529 2.07247 2.10455 2.10611 2.07244 2.10587 2.10487 1.92319 2.14309 2.21690 2.08996 2.06799 2.12505 2.11981 2.06847 2.09489 2.08044 2.07985 2.12290 2.06905 2.10036 2.11377 2.07496 2.10090 2.10733 2.07606 2.08583 2.12128 2.00432 2.12567 2.15318 1.05360 -1.11988 -3.12664 0.36155 -2.74949 -3.09537 -0.00391 1.11317 -1.02964 -3.06420 -1.96755 2.17282 0.13826 0.01106 -3.13187 3.09730 -0.04563 -2.90025 0.20573 -2.11543 1.13337 -0.00443 -3.14076 -0.01272 3.13028 0.01085 -3.13610 -2.45160 0.72320 -0.32561 2.84920 1.73520 -1.37318 -1.97258 1.14561 0.16828 -2.99672 2.29810 -0.86690 3.10484 -0.02047 -0.01380 -3.13911 -3.10473 0.02537 0.01384 -3.13924 -0.00005 -3.13027 3.12534 -0.00487 -0.00004 3.13794 -3.13023 0.00776 0.07853 -3.08350 3.11552 -0.04651 3.07790 -0.06866 0.03938 -3.10717 -3.12655 0.01447 0.00366 -3.13852 3.12659 -0.01442 -0.01140 3.13078 -3.13993 0.00626 0.02186 -3.11514 -0.00804 3.13088 3.13859 -0.00567 -3.13522 0.01145 0.00173 -3.13478 3.12848 -0.01821 -0.01043 3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001127 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.124477e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7581 1.7688 1.7646 1.8524 1.7712 1.3616 1.4526 1.3451 1.2715 1.3994 1.3199 1.3254 1.364 1.5277 1.0907 1.0913 1.5051 1.0883 1.0919 1.3973 1.3995 1.3938 1.0825 1.3919 1.0845 1.402 1.4033 1.3894 1.0825 1.3921 1.0826 1.078 1.3903 1.3883 1.0833 1.3895 1.0815 1.3908 1.0822 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5896 121.0945 109.6894 129.1416 122.8745 102.5269 102.7487 112.878 108.6567 108.0776 110.3758 109.0202 107.6764 112.8596 108.4771 102.8602 111.8574 111.6744 108.6592 120.3208 112.2185 127.4337 120.4608 120.747 118.779 121.0572 119.7229 119.2134 121.0351 119.8553 119.1063 121.6836 120.2833 117.7597 118.7436 120.5817 120.6715 118.7418 120.6575 120.6004 110.1907 122.7905 127.0187 119.7453 118.4878 121.7568 121.4559 118.5149 120.0286 119.2 119.1665 121.6335 118.5472 120.3423 121.11 118.886 120.3726 120.7413 118.9491 119.5095 121.5408 114.8391 121.792 123.3682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 60.3611 -64.1706 -179.1499 20.7148 -157.5316 -177.3569 -0.223 63.7922 -58.9823 -175.5551 -112.7277 124.4977 7.9249 0.6297 -179.4424 177.465 -2.6071 -166.1719 11.7835 -121.1962 64.9448 -0.2516 -179.954 -0.724 179.352 0.6167 -179.6861 -140.4593 41.4471 -18.6488 163.2576 99.4276 -78.666 -113.0225 65.6367 9.6399 -171.7008 131.6703 -49.6705 177.8947 -1.1721 -0.7906 -179.8574 -177.888 1.4522 0.7934 -179.8663 -0.003 -179.3511 179.0684 -0.2797 -0.0029 179.7903 -179.348 0.4452 4.5013 -176.6716 178.5092 -2.6637 176.3512 -3.9341 2.2557 -178.0296 -179.1377 0.8287 0.2097 -179.8238 179.1407 -0.8258 -0.6527 179.3809 -179.907 0.3569 1.2517 -178.4844 -0.4609 179.3866 179.8287 -0.3239 -179.6351 0.6556 0.0988 -179.6104 179.2494 -1.043 -0.5974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097071 -2653.79961097 1 2.646221553434e+03 -1.178859706961e+04 3.724655715450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.06D+02 7.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.82D+01 1.25D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.91D-01 5.83D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.34D-03 3.94D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.38D-05 3.21D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.32D-08 1.22D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 5.61D-11 4.89D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 7.44D-14 2.30D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.15D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 409.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.211 32.672 485.693 53.934 -32.251 337.555 423.760 35.176 531.939 68.052 -36.996 380.023 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT113784.700S Thu Jul 22 14:49:11 2021 -2.21976882e+00 -1.01887137e+00 -1.10120455e+00 4.04211137e+02 3.26718566e+01 4.85693443e+02 5.39338614e+01 -3.22512819e+01 3.37555132e+02 -6.6945 0.0022 0.0027 0.0027 0.8375 5.5310 11.4949 17.7998 21.2545 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1317 17.5746 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0.000000479 0.000000314 0.000001309 -0.000001781 -0.000001567 0.000001434 -0.000000998 0.000001605 0.000001229 0.000000089 0.000000363 -0.000000421 0.000001644 0.000002416 0.000000966 0.000000060 0.000002125 -0.000000882 0.000001090 0.000001567 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 2 2 2 0 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097080 -2653.79961097 1 2.646221553676e+03 -1.178859706927e+04 3.724655714871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1215.900S Thu Jul 22 14:50:35 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.799611 RMSD=4.334e-09 Dipole=2.2641704,-0.8420849,1.1586829 Quadrupole=-9.3496639,-2.7798534,12.1295173,-10.2004164,1.734533,-3.6035344 PG=C01[X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 2 2 2 0 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088026 0.1270998 0.0950585 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= 660 RedAO= T EigKep= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.65D-07 NBFU= 657 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= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79961097080 -2653.79961097 1 2.646221553676e+03 -1.178859706927e+04 3.724655714871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9758 311.85 0.1187 0.000 105 106 0.68132 -2653.65350457 2 Singlet-A 4.5131 274.72 0.0175 0.000 102 106 0.22274 105 107 0.59526 105 108 0.25193 3 Singlet-A 4.6654 265.75 0.1025 0.000 104 106 0.68411 4 Singlet-A 4.7095 263.26 0.0347 0.000 105 107 -0.30398 105 108 0.60257 5 Singlet-A 4.9324 251.37 0.0823 0.000 103 106 0.57450 104 107 -0.13867 104 109 -0.17761 105 110 -0.26161 6 Singlet-A 4.9896 248.48 0.0248 0.000 105 109 0.67114 7 Singlet-A 5.0824 243.95 0.0016 0.000 101 106 0.13901 101 107 -0.18063 101 108 0.14941 102 106 0.10695 102 107 -0.10354 103 107 0.16603 103 108 -0.14574 104 107 -0.10207 104 108 0.26090 104 109 0.43157 105 109 0.15208 105 110 -0.13483 8 Singlet-A 5.0995 243.13 0.0432 0.000 103 106 0.14707 104 107 -0.25773 105 110 0.55720 105 111 -0.22418 9 Singlet-A 5.1333 241.53 0.0067 0.000 105 111 -0.42306 105 112 0.52609 10 Singlet-A 5.1633 240.12 0.0395 0.000 103 106 0.25023 103 107 0.25917 103 108 -0.13410 104 107 0.51225 105 110 0.18829 105 111 -0.11065 105 112 -0.12384 PT51587.300S Thu Jul 22 15:44:32 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.799611 RMSD=5.234e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF39 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 35 35 35 32 14 14 14 14 12 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 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 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 3 3 3 0 2 2 2 2 0 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2763.9666786291 38 38 38 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 -0.0523034597 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.679626 0.000000 5.423221 7.928657 0.000000 5.188297 6.950590 8.461229 0.000000 4.069162 8.232924 6.059760 3.936252 0.000000 3.029832 6.340282 5.954860 2.651056 2.999113 0.000000 3.685318 9.329044 6.649972 4.297457 1.361583 3.475794 0.000000 4.315274 9.543658 5.200525 6.056532 2.190103 4.565094 2.261667 0.000000 4.622073 7.293009 6.719241 2.741804 1.452593 2.512371 2.450884 3.607259 0.000000 5.375261 6.055906 8.593539 1.852363 5.283253 2.920538 5.663988 7.239958 4.176115 0.000000 3.923787 6.665963 6.760199 1.771246 2.483794 1.271529 3.074382 4.482458 1.527671 2.808357 0.000000 5.820380 4.551562 8.048417 2.804060 5.604512 3.124460 6.271795 7.467567 4.452088 1.505112 3.217819 0.000000 5.378951 4.023910 7.145633 3.817758 5.840434 3.079005 6.518875 7.416352 4.929001 2.519981 3.663590 1.397341 0.000000 7.028191 4.023739 8.696085 3.363171 6.146320 4.137888 6.985091 8.084020 4.839371 2.525390 3.939218 1.399463 2.407066 0.000000 2.739117 6.297169 4.557056 3.970649 2.967428 1.399356 3.587124 3.935293 2.970059 4.201842 2.346618 4.069169 3.633256 4.973876 0.000000 6.260389 2.730686 6.932182 4.960623 6.551034 4.050980 7.399904 7.967403 5.673253 3.807344 4.636573 2.429975 1.393804 2.790382 4.228133 0.000000 7.734372 2.732439 8.534438 4.615174 6.826532 4.910116 7.816123 8.596908 5.593779 3.809386 4.857948 2.429917 2.790044 1.391916 5.432344 2.428364 0.000000 4.413249 8.395819 5.150125 5.142386 1.345115 3.776925 2.213000 1.325363 2.527078 6.334590 3.548031 6.430103 6.456731 6.917891 3.227080 6.948693 7.382146 0.000000 1.758142 7.369259 4.013054 5.035717 3.488418 2.446397 3.707399 3.746786 3.963928 5.225757 3.445238 5.243431 4.652677 6.272996 1.402040 5.238332 6.729822 3.511720 0.000000 4.029243 5.412598 4.019706 4.615422 3.456606 2.430613 4.430951 4.282076 3.321957 4.801460 3.055658 4.250644 3.718993 4.840476 1.403282 3.858335 4.956626 3.358525 2.401596 0.000000 7.375154 1.768758 7.670958 5.264809 6.991077 4.849615 7.982889 8.522437 5.951473 4.287516 5.133197 2.782898 2.394898 2.395559 5.084173 1.389371 1.392054 7.376917 6.250344 4.484649 0.000000 2.712180 7.694261 2.723684 6.328925 4.278760 3.722389 4.571425 3.892998 4.944416 6.491273 4.667585 6.318353 5.560028 7.254168 2.439395 5.864552 7.502518 3.856246 1.390335 2.788599 6.849090 0.000000 4.539784 5.818153 2.732395 5.993880 4.254949 3.707766 5.183685 4.420210 4.441592 6.146294 4.382792 5.507397 4.789739 6.039346 2.435149 4.650801 5.939869 3.719895 2.781769 1.388322 5.261430 2.426330 0.000000 4.002410 6.985592 1.764622 6.712620 4.590887 4.190252 5.221558 4.215200 5.120503 6.863944 5.023206 6.411184 5.601436 7.135410 2.792560 5.596621 7.143632 3.931851 2.389635 2.393171 6.404555 1.389549 1.390803 0.000000 3.823248 10.003049 6.137558 5.560136 2.091793 4.338901 1.319885 1.364004 3.487124 6.818067 4.178679 7.313621 7.383421 8.048655 4.052798 8.150501 8.761820 2.101181 3.804381 4.781426 8.787579 4.303968 5.199539 4.964529 0.000000 5.393612 7.956669 7.769924 2.683112 2.076885 3.350573 2.731150 4.182632 1.090746 4.407047 2.164217 4.881169 5.596110 5.130409 4.010535 6.410886 6.003767 3.225420 4.955729 4.394561 6.570144 5.976533 5.516433 6.195207 3.877734 0.000000 5.280410 6.626234 6.461901 3.290214 2.069930 2.954615 3.327076 3.919829 1.091250 4.521365 2.147372 4.448050 4.866534 4.590667 3.147044 5.362200 5.110074 2.644221 4.290356 3.011111 5.453142 5.079535 4.046216 4.954887 4.148596 1.761643 0.000000 4.677763 6.541613 8.349785 2.427625 5.375988 2.756668 5.566850 7.156054 4.503500 1.088276 3.005632 2.160865 2.632396 3.430093 3.999511 4.023557 4.588500 6.402887 4.782532 4.832813 4.801378 6.076665 6.111285 6.628380 6.643809 4.842162 4.988098 0.000000 6.314190 6.559041 9.682694 2.350302 6.145257 3.978484 6.458898 8.170090 4.974023 1.091926 3.721064 2.161397 3.309545 2.789485 5.285919 4.506533 4.134660 7.265508 6.288294 5.867315 4.814318 7.570485 7.216180 7.955256 7.672112 5.011578 5.329612 1.771164 0.000000 4.593106 4.872276 6.831258 4.020845 5.778433 2.822827 6.278052 7.194135 5.072188 2.720733 3.693342 2.150443 1.082530 3.390474 3.318197 2.141816 3.872539 6.389018 4.074570 3.713078 3.374594 5.017154 4.717030 5.276107 7.070382 5.799792 5.184192 2.380909 3.578987 0.000000 7.590662 4.872860 9.513970 3.220935 6.323497 4.650361 7.120327 8.383356 4.920980 2.731867 4.172999 2.155389 3.392853 1.084497 5.623380 3.874853 2.140591 7.203007 6.943152 5.562669 3.376766 7.995318 6.813535 7.919744 8.268168 4.978240 4.719699 3.781708 2.675800 4.291277 0.000000 6.280078 2.870676 6.443562 5.827981 7.005874 4.508692 7.826573 8.180274 6.305721 4.674980 5.292186 3.411274 2.156322 3.872867 4.404580 1.082495 3.408300 7.253412 5.197026 3.968055 2.153267 5.612680 4.476193 5.281166 8.440769 7.142032 5.991543 4.703466 5.420817 2.472922 4.957327 0.000000 8.719511 2.871308 9.245454 5.305496 7.463166 5.831640 8.518631 9.246358 6.184705 4.679481 5.637669 3.412232 3.872636 2.155507 6.328891 3.407485 1.082605 7.981981 7.660285 5.739572 2.155031 8.386990 6.653670 7.928385 9.469181 6.491308 5.594217 5.545451 4.868356 4.955126 2.471539 4.299947 0.000000 5.076739 7.811566 4.782923 5.489002 2.131179 4.092618 3.238665 2.153835 2.854740 6.571336 3.895721 6.426403 6.390828 6.757638 3.390720 6.675348 7.029877 1.077977 3.857907 3.060168 6.972395 4.000467 3.233852 3.692132 3.158807 3.614238 2.532363 6.744399 7.519260 6.450101 7.090164 6.948736 7.548938 0.000000 4.881216 4.670979 4.878389 4.259786 3.701404 2.639615 4.832508 4.881930 3.166701 4.441660 2.943011 3.698326 3.360441 4.025163 2.143385 3.379212 4.046032 3.759959 3.380608 1.083282 3.718212 3.871810 2.146201 3.379151 5.364905 4.140356 2.604665 4.707288 5.440739 3.667716 4.716372 3.705887 4.748569 3.324453 0.000000 2.841930 8.660855 2.869852 7.174864 4.993190 4.594052 5.053420 4.252574 5.814350 7.327753 5.547436 7.250415 6.459140 8.253402 3.416216 6.793478 8.530849 4.519866 2.149869 3.870115 7.842095 1.081523 3.408515 2.157199 4.581897 6.799372 6.037999 6.807846 8.386979 5.810921 8.993488 6.466369 9.435762 4.769954 4.953317 0.000000 5.621888 5.479219 2.877638 6.651377 4.965028 4.577515 6.018243 5.091742 5.051652 6.783745 5.125296 5.966104 5.252424 6.286473 3.414214 4.847989 5.961909 4.320232 3.863914 2.148913 5.233932 3.406431 1.082173 2.155022 6.014186 6.079334 4.450682 6.865878 7.817688 5.346551 7.064573 4.630849 6.544218 3.602013 2.477609 4.303005 0.000000 4.039394 10.972944 6.670910 6.314046 3.132407 5.126678 2.098964 2.154625 4.473104 7.536908 5.039938 8.144352 8.190592 8.958753 4.865678 9.016157 9.724196 3.142108 4.384925 5.702619 9.729327 4.808508 6.049193 5.626574 1.078638 4.770699 5.200781 7.258049 8.353940 7.780402 9.170279 9.266711 10.463637 4.171343 6.356439 4.860410 6.899375 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2088026 0.1270998 0.0950585 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= 1124 RedAO= T EigKep= 1.14D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 8.88D-07 NBFU= 1119 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= 1257 1257 1257 1257 1257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80348012195 -2653.88182797736 -0.078347855414 -2653.88169308844 0.000134888925 -2653.88237120861 -0.000678120175 -2653.88242526208 -0.000054053467 -2653.88242993905 -0.000004676971 -2653.88243088707 -0.000000948023 -2653.88243090979 -0.000000022718 -2653.88243091954 -0.000000009746 -2653.88243091972 -0.000000000179 -2653.88243091958 0.000000000140 -2653.88243091990 -0.000000000323 -2653.88243092 12 2.645858887979e+03 -1.178879736294e+04 3.725135854288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT48914.200S Thu Jul 22 16:35:35 2021 GINC-BELVIS4 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cisCONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8824309 RMSD=5.223e-09 Dipole=2.2740974,-0.8828328,1.1240636 Quadrupole=-9.2341692,-2.7497297,11.9838989,-10.097795,1.481741,-3.6536601 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.3721978036 -0.7436969118 -2.546481549 0 4.509241378 3.0564658881 1.1332544323 0 -3.3222216317 3.8466562666 0.1806852315 0 1.5018489081 -3.1015695864 -0.026437642 0 -2.0162405233 -1.9599203833 1.3203226629 0 0.0034905928 -1.0163638469 -0.6859341868 0 -2.7493417626 -2.7704900466 0.5082591176 0 -4.0508973673 -1.154253109 1.4076301751 0 -0.5848423777 -2.1512381045 1.4769181773 0 2.6218537137 -2.2045109852 -1.1978146285 0 0.1894709949 -1.9298738084 0.1787601435 0 3.1254587261 -0.8997263333 -0.6416841547 0 2.7303610051 0.3130913537 -1.2122382089 0 3.9738650496 -0.8761307909 0.4710363953 0 -0.8160621356 0.0938613904 -0.4537078038 0 3.1543050764 1.5297660828 -0.6805767273 0 4.4081785241 0.3283770314 1.0168964053 0 -2.8065087669 -1.0022652656 1.8377267183 0 -1.9215453633 0.3763934682 -1.2684467994 0 -0.4743263157 1.0317513351 0.5325873846 0 3.9826865165 1.5191378128 0.4347805807 0 -2.6965324327 1.5154058786 -1.0811549096 0 -1.2285595024 2.1800039514 0.7328024544 0 -2.3403244571 2.402504963 -0.0726822635 0 -3.9567539369 -2.244085233 0.592824012 0 -0.4069736305 -3.1575248495 1.8583319194 0 -0.2289287554 -1.4443872284 2.2282602759 0 2.0960773842 -2.067070012 -2.1406905273 0 3.434242506 -2.917732412 -1.3515708685 0 2.0725073458 0.312729608 -2.0719466752 0 4.2931243103 -1.8072009489 0.9263553196 0 2.8350815106 2.4649955036 -1.1224338801 0 5.0617697779 0.3395399604 1.8798718443 0 -2.4389622939 -0.2393155218 2.5046989901 0 0.3969251225 0.8413595168 1.1475436084 0 -3.558982052 1.6984906134 -1.7075357352 0 -0.9547058905 2.8867766078 1.5051845978 0 -4.7960645732 -2.6582221452 0.056626016