Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization imibenconazole_cis CONF32 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-2564716/Gau-30810.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564716/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF32/ #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 CONF32 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 1.7289 1.7335 1.7299 1.8216 1.7557 1.3368 1.4417 1.3348 1.2623 1.3928 1.3059 1.3095 1.3483 1.5144 1.09 1.0881 1.4981 1.0912 1.088 1.3892 1.3926 1.3886 1.0821 1.3835 1.083 1.3944 1.3927 1.3835 1.0815 1.3867 1.0811 1.0784 1.3861 1.3822 1.081 1.3833 1.081 1.3864 1.081 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.3383 120.8742 109.8398 128.6479 122.287 102.2557 102.1042 108.6784 108.5441 109.0274 110.9473 111.9523 107.6194 111.0623 103.9745 109.8694 111.8291 112.126 107.6215 120.7859 112.4452 126.6453 120.6704 120.5592 118.7388 121.0052 119.9338 119.058 121.0354 120.0576 118.8914 121.895 120.0195 117.9415 119.0049 120.1559 120.8333 119.0596 120.2794 120.6575 110.3364 123.0763 126.569 119.4169 118.8889 121.6931 121.3071 118.8436 119.849 119.5834 119.2781 121.1369 118.7414 120.253 121.0045 119.2778 119.9265 120.7956 119.2363 119.7264 121.0374 115.4349 121.4391 123.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -60.6838 178.8885 63.9503 -28.1386 148.0776 172.6252 1.0248 -71.501 167.7382 50.7758 98.3658 -22.395 -139.3574 -1.7649 179.7012 -172.527 8.9391 177.9108 2.2705 80.1297 -104.3221 0.0117 179.0552 1.6204 -179.9092 -1.0233 179.951 -74.8288 101.1193 44.4386 -139.6132 164.6866 -19.3653 118.7837 -59.1485 -125.5564 56.5113 -4.5659 177.5019 -177.0378 2.3171 0.9316 -179.7136 176.9576 -1.5879 -1.014 -179.5595 0.2047 179.3334 -179.1558 -0.0271 -0.0426 -179.3695 178.5195 -0.8073 -5.1589 175.2394 179.2042 -0.3975 -175.6642 4.5235 0.0577 -179.7547 178.2467 -1.3 -0.8759 179.5774 -178.3272 1.2208 0.997 -179.455 -179.1745 0.4554 0.4292 -179.9409 0.2387 -179.6545 -179.9508 0.156 179.9032 -0.1193 0.2762 -179.7463 179.7692 -0.2082 -0.3386 179.684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2808.3061501537 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= 1.32D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.69D-07 NBFU= 657 Berny optimization. local minimum Step number 26 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00484 0.00812 0.01521 0.01551 0.01811 0.01942 0.02056 0.02187 0.02216 0.02224 0.02244 0.02252 0.02261 0.02269 0.02274 0.02280 0.02288 0.02296 0.02299 0.02307 0.02334 0.02345 0.02437 0.02649 0.02760 0.03453 0.04082 0.05192 0.05919 0.06663 0.06781 0.07195 0.07779 0.09363 0.09928 0.11650 0.13273 0.14770 0.15894 0.15934 0.15972 0.15989 0.16002 0.16005 0.16017 0.16027 0.16037 0.20118 0.21690 0.22167 0.22373 0.23030 0.23089 0.23415 0.23791 0.24128 0.24405 0.24732 0.24886 0.24990 0.25021 0.25192 0.25490 0.25826 0.28387 0.29505 0.30313 0.32088 0.32254 0.32462 0.32609 0.34813 0.34968 0.35056 0.35118 0.35630 0.35763 0.35821 0.35855 0.35877 0.35915 0.35971 0.36196 0.36244 0.37184 0.40569 0.43270 0.43435 0.43803 0.44454 0.46236 0.46879 0.47347 0.47706 0.47974 0.48100 0.48148 0.48501 0.48950 0.51778 0.53148 0.56402 0.57333 0.61735 0.63399 0.81637 0.95421 -8.46965070e-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 3.32862 3.34134 3.33382 3.50618 3.36833 2.57669 2.75226 2.54096 2.40166 2.65943 2.49449 2.50572 2.57769 2.88400 2.06134 2.05654 2.83949 2.06287 2.05574 2.63978 2.64634 2.63602 2.04618 2.62703 2.04916 2.65038 2.64681 2.62417 2.04581 2.63144 2.04542 2.03790 2.62986 2.62427 2.04493 2.62349 2.04375 2.62948 2.04513 2.03825 1.77364 2.11222 1.91263 2.24587 2.13607 1.79020 1.79342 1.91847 1.88484 1.89628 1.93191 1.93579 1.89537 1.94010 1.79873 1.90005 1.95516 1.96148 1.90073 2.10523 1.97678 2.20039 2.10418 2.10387 2.07400 2.11131 2.08983 2.08192 2.11249 2.09082 2.07968 2.13401 2.08989 2.05577 2.07239 2.10418 2.10650 2.07214 2.10630 2.10466 1.92439 2.14313 2.21556 2.09134 2.06496 2.12686 2.11861 2.07059 2.09392 2.08187 2.07756 2.12373 2.06718 2.10151 2.11448 2.07727 2.09919 2.10672 2.07563 2.08699 2.12057 2.00379 2.12524 2.15410 -1.11467 3.07119 1.05510 -0.55884 2.54256 3.00352 0.01692 -1.20456 2.96935 0.91661 1.74962 -0.35965 -2.41239 -0.02582 3.12963 -2.99712 0.15833 3.12458 0.02867 1.37505 -1.85850 -0.00299 3.12807 0.02219 -3.13399 -0.01185 3.14048 -1.21692 1.88188 0.86378 -2.32061 2.96889 -0.21549 1.90691 -1.18281 -2.37431 0.81916 -0.22766 2.96580 -3.07257 0.05163 0.01803 -3.14096 3.07303 -0.04727 -0.01758 -3.13788 0.00034 3.12589 -3.12393 0.00162 -0.00123 -3.12844 3.11920 -0.00801 -0.09061 3.05935 3.14123 0.00800 -3.07046 0.08355 -0.01675 3.13727 3.11459 -0.01998 -0.01094 3.13767 -3.11416 0.02043 0.01306 -3.13553 -3.13105 0.00487 0.00230 3.13821 0.01495 -3.12826 -3.13922 0.00075 3.13768 -0.00437 0.00181 -3.14024 3.13705 -0.00409 -0.00292 3.13914 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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3.34137 3.33384 3.50616 3.36835 2.57670 2.75226 2.54095 2.40166 2.65942 2.49449 2.50573 2.57768 2.88399 2.06134 2.05654 2.83951 2.06287 2.05574 2.63976 2.64635 2.63602 2.04619 2.62703 2.04915 2.65038 2.64682 2.62416 2.04581 2.63143 2.04542 2.03790 2.62987 2.62426 2.04494 2.62349 2.04375 2.62948 2.04513 2.03825 1.77361 2.11222 1.91263 2.24589 2.13608 1.79021 1.79343 1.91843 1.88486 1.89625 1.93194 1.93581 1.89539 1.94014 1.79875 1.90004 1.95517 1.96145 1.90072 2.10523 1.97677 2.20039 2.10417 2.10388 2.07400 2.11131 2.08983 2.08191 2.11250 2.09082 2.07967 2.13406 2.08985 2.05576 2.07239 2.10419 2.10649 2.07212 2.10631 2.10467 1.92439 2.14313 2.21556 2.09135 2.06494 2.12687 2.11861 2.07058 2.09393 2.08185 2.07757 2.12374 2.06717 2.10151 2.11449 2.07726 2.09920 2.10672 2.07563 2.08698 2.12058 2.00379 2.12525 2.15410 -1.11469 3.07113 1.05505 -0.55864 2.54266 3.00351 0.01686 -1.20459 2.96931 0.91656 1.74967 -0.35962 -2.41237 -0.02575 3.12962 -2.99712 0.15825 3.12458 0.02879 1.37488 -1.85866 -0.00295 3.12808 0.02214 -3.13394 -0.01185 3.14051 -1.21691 1.88179 0.86380 -2.32069 2.96895 -0.21554 1.90721 -1.18258 -2.37396 0.81944 -0.22735 2.96604 -3.07266 0.05154 0.01800 -3.14098 3.07312 -0.04719 -0.01756 -3.13787 0.00034 3.12592 -3.12394 0.00164 -0.00122 -3.12844 3.11922 -0.00800 -0.09054 3.05935 3.14129 0.00800 -3.07050 0.08353 -0.01677 3.13725 3.11463 -0.01995 -0.01092 3.13768 -3.11421 0.02039 0.01302 -3.13556 -3.13109 0.00483 0.00233 3.13824 0.01499 -3.12825 -3.13920 0.00074 3.13767 -0.00439 0.00180 -3.14026 3.13702 -0.00411 -0.00291 3.13915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001178 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.102806e-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 1.7614 1.7682 1.7642 1.8554 1.7824 1.3635 1.4564 1.3446 1.2709 1.4073 1.32 1.326 1.3641 1.5261 1.0908 1.0883 1.5026 1.0916 1.0879 1.3969 1.4004 1.3949 1.0828 1.3902 1.0844 1.4025 1.4006 1.3886 1.0826 1.3925 1.0824 1.0784 1.3917 1.3887 1.0821 1.3883 1.0815 1.3915 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 38 101.622 121.0213 109.5857 128.679 122.388 102.5709 102.7554 109.9201 107.9934 108.6491 110.6905 110.9127 108.597 111.1598 103.0596 108.8649 112.0225 112.3847 108.9036 120.6207 113.2609 126.0732 120.5605 120.5429 118.8314 120.969 119.7386 119.285 121.0369 119.7949 119.1571 122.27 119.7421 117.7869 118.7393 120.5607 120.6935 118.7246 120.6821 120.588 110.2596 122.7925 126.9425 119.8249 118.3132 121.8602 121.3872 118.6361 119.9728 119.2824 119.0356 121.6809 118.4407 120.4076 121.1509 119.0188 120.2747 120.7064 118.9249 119.5755 121.4996 114.8089 121.7673 123.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.8656 175.9661 60.453 -32.0192 145.6781 172.0888 0.9696 -69.0162 170.1311 52.5177 100.2461 -20.6066 -138.22 -1.4796 179.3146 -171.7225 9.0717 179.0252 1.6428 78.7847 -106.484 -0.1711 179.2249 1.2712 -179.5641 -0.6791 179.9362 -69.7242 107.824 49.4908 -132.9611 170.1049 -12.3469 109.258 -67.77 -136.0378 46.9342 -13.0442 169.9278 -176.0452 2.958 1.0331 -179.9637 176.0714 -2.7085 -1.0074 -179.7873 0.0194 179.1003 -178.9883 0.0927 -0.0706 -179.2465 178.7171 -0.4589 -5.1916 175.2877 179.9791 0.4585 -175.9244 4.7872 -0.9594 179.7522 178.4528 -1.145 -0.6268 179.7754 -178.4284 1.1704 0.7484 -179.6528 -179.3957 0.2788 0.1319 179.8064 0.8567 -179.2362 -179.8643 0.0428 179.7755 -0.2507 0.1036 -179.9226 179.7395 -0.2341 -0.1671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0545261166 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 9.124066 0.000000 5.369010 8.737147 0.000000 4.620637 6.816915 8.430853 0.000000 4.933896 5.905382 7.114678 3.215847 0.000000 2.999344 6.345220 5.904126 2.635256 3.297692 0.000000 5.417949 4.872294 6.515996 4.039385 1.336760 3.494077 0.000000 7.098217 5.258711 8.723285 4.462271 2.170584 5.133143 2.244092 0.000000 3.578372 6.857946 6.642387 2.721367 1.441679 2.483685 2.417280 3.571363 0.000000 5.499611 6.004672 8.668789 1.821605 4.322327 2.926972 4.681498 5.232835 4.079124 0.000000 3.328303 6.498965 6.713504 1.755673 2.402098 1.262336 3.025847 4.273830 1.514353 2.767337 0.000000 6.107604 4.508300 8.335416 2.743011 4.055833 3.168186 4.010587 4.594280 4.239823 1.498119 3.143092 0.000000 6.161791 3.986356 7.583466 3.802765 4.652937 3.215992 4.265114 5.311963 4.794659 2.509469 3.667766 1.389194 0.000000 6.993813 3.981488 9.030918 3.228196 3.845757 4.111384 3.758414 3.708639 4.457202 2.511014 3.762946 1.392611 2.393661 0.000000 2.702101 6.520525 4.513886 3.955926 3.677849 1.392802 3.561644 5.588359 2.910799 4.252085 2.326305 4.225784 3.923734 5.080423 0.000000 7.062302 2.699516 7.574097 4.917372 5.013058 4.166399 4.282310 5.296636 5.453023 3.790693 4.599959 2.417725 1.388593 2.774313 4.550816 0.000000 7.800513 2.698011 9.032403 4.479652 4.265002 4.892515 3.771860 3.669630 5.152627 3.787729 4.672703 2.416644 2.774129 1.383516 5.583498 2.412691 0.000000 6.080407 6.076830 8.406868 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3.410931 2.157195 3.872847 4.794960 1.082597 3.408785 6.264594 6.133682 3.898745 2.152931 6.676853 4.677974 6.038620 4.886920 6.938529 6.087983 5.449715 4.721435 2.475053 4.957128 0.000000 8.977918 2.868039 10.370360 5.264412 4.924303 6.134408 4.372255 3.830675 5.983092 4.673302 5.691332 3.411676 3.873417 2.154003 6.895233 3.407272 1.082387 4.623898 8.212083 6.638625 2.155120 9.141031 7.734982 8.909585 3.633523 6.599477 6.690588 4.856369 5.546184 4.956168 2.470851 4.299815 0.000000 6.208032 7.103654 9.297969 3.583687 2.131119 4.955617 3.239290 2.154064 2.852754 5.021461 3.737170 5.030282 5.888718 4.639747 5.665894 6.337679 5.185798 1.078412 6.278168 6.284718 5.999507 7.327263 7.322464 7.778726 3.159589 2.556509 3.697049 5.394803 5.835701 6.469630 4.288421 7.179276 5.298025 0.000000 4.884171 5.016528 4.878284 4.751463 4.149849 2.633047 3.423361 5.538543 4.003637 4.440860 3.432117 3.818263 2.839275 4.691626 2.141384 2.984296 4.793386 5.330571 3.379232 1.082131 4.029030 3.872778 2.145001 3.379789 4.453280 5.066103 3.799835 5.509311 4.262022 2.534878 5.592337 2.828615 5.737732 6.175341 0.000000 2.842489 9.815148 2.868503 6.927275 6.268136 4.609351 6.356975 8.356021 5.197969 7.583880 5.268344 7.822832 7.322530 8.810601 3.419103 7.876488 9.286039 7.547872 2.151738 3.872156 8.833700 1.081506 3.408061 2.156475 7.656850 5.644619 4.283679 8.579721 7.126326 6.713961 9.370885 7.756029 10.150156 7.958346 4.954266 0.000000 5.621819 6.445257 2.878877 7.004781 5.825837 4.575103 5.000349 7.234963 5.606996 6.870100 5.430588 6.285037 5.212719 7.083030 3.410832 5.038702 6.970908 7.081300 3.860582 2.148279 5.998935 3.405284 1.082236 2.155301 6.022285 6.612418 4.956504 7.947760 6.572240 4.793455 7.996243 4.465292 7.812218 7.955835 2.474932 4.302527 0.000000 7.663819 3.620030 8.222181 5.497048 3.134536 5.467147 2.098809 2.155160 4.474416 5.753520 4.968462 4.670550 4.697434 4.061808 5.650087 4.136350 3.393700 3.142916 6.703537 5.258791 3.426179 7.321691 6.000575 6.990652 1.078597 5.205370 4.762395 6.420507 6.454752 5.504158 4.512120 4.634915 3.403256 4.172258 4.666402 8.237062 6.055998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244698 0.1161591 0.0965818 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= 675 675 675 675 675 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 2724.2525745981 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 -0.0487847919 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 2829.2091604382 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 -0.0580843966 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 2754.1558619256 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 -0.0510293135 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 2734.8607339966 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 -0.0494498162 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 2751.0182305480 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 -0.0514050805 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 2752.5164974323 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 -0.0510637071 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 2752.3086918287 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 -0.0514100866 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 2762.3667559491 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 -0.0525295857 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 2760.9733724040 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 -0.0525820801 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 2786.5384795416 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 -0.0571465123 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 2736.8206576606 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 -0.0511549744 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 2758.4655479961 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 -0.0524088454 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 2801.4848491083 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 -0.0581898664 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 2753.3793979726 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 -0.0526171863 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 2756.9380676207 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 -0.0524286429 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 2759.2470925320 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 -0.0525708724 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 2761.1055378266 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 -0.0527281970 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 2762.3302542298 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 -0.0528824685 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 2766.3746518941 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 -0.0532637520 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 2765.8182420271 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 -0.0532174502 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 2764.6496627540 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 -0.0531052188 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 2764.6065128985 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 -0.0531241730 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 2764.7695010054 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 -0.0531314723 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 2764.8637290639 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 -0.0531350401 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 2764.8966134888 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 -0.0531394454 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= 1.04D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.04D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20368152783 -2653.41855661456 -0.214875086733 -2653.73353007266 -0.314973458096 -2653.76910100008 -0.035570927422 -2653.79254577049 -0.023444770415 -2653.79306734333 -0.000521572833 -2653.79316417574 -0.000096832410 -2653.79317122528 -0.000007049541 -2653.79317181976 -0.000000594478 -2653.79317198763 -0.000000167872 -2653.79317199550 -0.000000007871 -2653.79317199722 -0.000000001721 -2653.79317199703 0.000000000190 -2653.79317199700 0.000000000031 -2653.79317199714 -0.000000000143 -2653.79317200 15 2.647040801209e+03 -1.187837866347e+04 3.769288522145e+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. -1.08324196e-01 -1.73444220e+00 -5.67572474e-01 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 -0.002779849 -0.005372771 0.014126983 -0.000634287 0.002667883 -0.014859376 -0.010252542 0.010706108 -0.004635475 0.001147600 -0.010351999 0.008000527 -0.004796044 -0.003840722 0.010597084 0.006907542 0.006639813 0.001510271 -0.002535097 0.017033100 -0.005696164 0.004676788 -0.010152057 -0.010461317 -0.006816646 0.000939656 0.006944668 0.006813045 0.003521994 0.002216930 -0.002620305 -0.005263257 0.002113346 0.002071575 0.000031559 0.001912989 0.000327547 0.004465929 0.002450340 0.000788879 -0.004904468 0.000490823 -0.001449015 0.001287128 -0.002277685 0.000099129 0.005379984 -0.000433227 0.000707573 -0.004813686 -0.002572781 -0.001360673 -0.011929303 0.011845265 -0.000169818 0.003724780 -0.005160871 0.004269324 0.000776342 -0.003749327 0.000332150 -0.001191660 0.007145207 -0.004087560 0.001444403 0.002909192 0.001308928 0.001105840 -0.004939993 0.005260934 -0.005396765 0.002506227 0.002874518 0.002454953 -0.018909299 0.000390650 -0.000828548 0.000155027 0.000482312 0.001265791 -0.000540159 0.000394692 -0.001467781 -0.000037035 -0.000717590 0.000710639 -0.000095582 -0.000362570 0.000464058 0.000835190 -0.000001057 -0.000628016 0.000518933 -0.000183606 0.000676003 -0.000855764 -0.000161366 -0.000404188 -0.001051291 -0.000119482 0.000497970 0.000870790 0.000692074 -0.000401684 0.000045952 -0.000492700 0.000212428 0.000339699 -0.000291459 0.000749131 -0.000963877 0.000286407 0.000191413 -0.000296223 0.018909299 0.005066033 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79858876547 -2653.79859665121 -0.000007885731 -2653.79859667993 -0.000000028723 -2653.79859671733 -0.000000037404 -2653.79859671948 -0.000000002146 -2653.79859672014 -0.000000000666 -2653.79859672008 0.000000000060 -2653.79859672020 -0.000000000118 -2653.79859672023 -0.000000000031 -2653.79859672003 0.000000000207 -2653.79859672 10 2.646221856280e+03 -1.179082571680e+04 3.725956731459e+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) PT315307.700S Thu Jul 22 16:40:56 2021 7.38250651e-02 -1.56980394e+00 -6.56726532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7985967 2.764E-9 5.76E-6 5.2320718,1.2605168,-6.4925887,4.4449653,2.8155425,-11.5136502 C01 [X(C17H13Cl3N4S1)] 0.3650821 -0.6047324 1.549851 0.000005211 0.000003496 0.000007631 -0.000006463 0.000002349 -0.000009954 0.000004995 0.000003755 0.000007375 0.000007211 -0.000011926 0.000001340 0.000003453 -0.000001585 0.000013882 0.000008576 -0.000002709 -0.000015671 -0.000008046 0.000001294 -0.000004877 -0.000004765 0.000002549 0.000000223 0.000009625 0.000003372 0.000011236 0.000006277 -0.000002213 -0.000005730 -0.000013072 0.000008629 0.000000507 -0.000004599 0.000013348 -0.000003718 0.000002674 -0.000010789 -0.000004715 -0.000002835 -0.000006129 -0.000006826 0.000000684 -0.000003029 0.000015500 -0.000002665 -0.000004389 -0.000005835 -0.000004000 -0.000003457 -0.000008655 -0.000012388 0.000001936 -0.000000245 0.000007489 -0.000002536 -0.000002690 -0.000000090 0.000007775 0.000001852 -0.000003310 -0.000002026 0.000005990 0.000002554 0.000007782 0.000003731 0.000004378 -0.000002177 0.000002070 0.000003604 0.000000225 0.000011559 -0.000000098 0.000003420 -0.000000448 0.000001133 0.000002465 0.000000808 -0.000000859 0.000000933 -0.000000039 0.000002488 -0.000002984 -0.000004407 0.000002676 -0.000003491 -0.000006325 0.000002160 -0.000000729 -0.000002972 -0.000002300 -0.000001512 -0.000006973 -0.000000740 -0.000002423 -0.000003921 -0.000006852 -0.000002417 -0.000006113 -0.000001356 0.000001131 0.000001555 0.000001761 0.000000059 -0.000000391 0.000007399 0.000002291 0.000008210 0.000000658 0.000002085 0.000003891 -0.000010568 -0.000002373 0.000003145 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-DEPAZ15 PAULAPLA Optimization imibenconazole_cis CONF32 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 CONF32 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/CONF32/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 1.7614 1.7682 1.7642 1.8554 1.7824 1.3635 1.4564 1.3446 1.2709 1.4073 1.32 1.326 1.3641 1.5261 1.0908 1.0883 1.5026 1.0916 1.0879 1.3969 1.4004 1.3949 1.0828 1.3902 1.0844 1.4025 1.4006 1.3886 1.0826 1.3925 1.0824 1.0784 1.3917 1.3887 1.0821 1.3883 1.0815 1.3915 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 38 101.622 121.0213 109.5857 128.679 122.388 102.5709 102.7554 109.9201 107.9934 108.6491 110.6905 110.9127 108.597 111.1598 103.0596 108.8649 112.0225 112.3847 108.9036 120.6207 113.2609 126.0732 120.5605 120.5429 118.8314 120.969 119.7386 119.285 121.0369 119.7949 119.1571 122.27 119.7421 117.7869 118.7393 120.5607 120.6935 118.7246 120.6821 120.588 110.2596 122.7925 126.9425 119.8249 118.3132 121.8602 121.3872 118.6361 119.9728 119.2824 119.0356 121.6809 118.4407 120.4076 121.1509 119.0188 120.2747 120.7064 118.9249 119.5755 121.4996 114.8089 121.7673 123.4209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.8656 175.9661 60.453 -32.0192 145.6781 172.0888 0.9696 -69.0162 170.1311 52.5177 100.2461 -20.6066 -138.22 -1.4796 179.3146 -171.7225 9.0717 179.0252 1.6428 78.7847 -106.484 -0.1711 179.2249 1.2712 -179.5641 -0.6791 179.9362 -69.7242 107.824 49.4908 -132.9611 170.1049 -12.3469 109.258 -67.77 -136.0378 46.9342 -13.0442 169.9278 -176.0452 2.958 1.0331 -179.9637 176.0714 -2.7085 -1.0074 -179.7873 0.0194 179.1003 -178.9883 0.0927 -0.0706 -179.2465 178.7171 -0.4589 -5.1916 175.2877 179.9791 0.4585 -175.9244 4.7872 -0.9594 179.7522 178.4528 -1.145 -0.6268 179.7754 -178.4284 1.1704 0.7484 -179.6528 -179.3957 0.2788 0.1319 179.8064 0.8567 -179.2362 -179.8643 0.0428 179.7755 -0.2507 0.1036 -179.9226 179.7395 -0.2341 -0.1671 179.8592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00381 0.00452 0.00653 0.00754 0.00882 0.01536 0.01603 0.01684 0.01716 0.01737 0.01830 0.01976 0.02155 0.02212 0.02224 0.02391 0.02422 0.02550 0.02625 0.02668 0.02730 0.02885 0.02909 0.02935 0.02973 0.03601 0.03821 0.04586 0.04970 0.05626 0.05927 0.06283 0.07102 0.07373 0.08613 0.08964 0.09104 0.11151 0.11166 0.11237 0.11527 0.11610 0.11878 0.11965 0.12157 0.12580 0.12783 0.13372 0.14908 0.15095 0.15308 0.15539 0.16619 0.17288 0.18109 0.18228 0.18702 0.19206 0.19338 0.19801 0.20138 0.21213 0.21488 0.22177 0.22739 0.23121 0.24973 0.25023 0.25271 0.25312 0.28881 0.29725 0.31518 0.32173 0.33154 0.33436 0.33975 0.34684 0.34855 0.35248 0.35658 0.35966 0.36064 0.36178 0.36228 0.36249 0.36394 0.36775 0.37275 0.37476 0.39254 0.40123 0.41246 0.41782 0.42145 0.42339 0.44892 0.46212 0.46306 0.46435 0.47591 0.48914 0.50052 0.50475 0.50778 0.55214 0.81638 0.86725 Angle between quadratic step and forces= 75.56 degrees. 1 2 0.00038115 0.00000010 0.00000003 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 3.32862 3.34134 3.33382 3.50618 3.36833 2.57669 2.75226 2.54096 2.40166 2.65943 2.49449 2.50572 2.57769 2.88400 2.06134 2.05654 2.83949 2.06287 2.05574 2.63978 2.64634 2.63602 2.04618 2.62703 2.04916 2.65038 2.64681 2.62417 2.04581 2.63144 2.04542 2.03790 2.62986 2.62427 2.04493 2.62349 2.04375 2.62948 2.04513 2.03825 1.77364 2.11222 1.91263 2.24587 2.13607 1.79020 1.79342 1.91847 1.88484 1.89628 1.93191 1.93579 1.89537 1.94010 1.79873 1.90005 1.95516 1.96148 1.90073 2.10523 1.97678 2.20039 2.10418 2.10387 2.07400 2.11131 2.08983 2.08192 2.11249 2.09082 2.07968 2.13401 2.08989 2.05577 2.07239 2.10418 2.10650 2.07214 2.10630 2.10466 1.92439 2.14313 2.21556 2.09134 2.06496 2.12686 2.11861 2.07059 2.09392 2.08187 2.07756 2.12373 2.06718 2.10151 2.11448 2.07727 2.09919 2.10672 2.07563 2.08699 2.12057 2.00379 2.12524 2.15410 -1.11467 3.07119 1.05510 -0.55884 2.54256 3.00352 0.01692 -1.20456 2.96935 0.91661 1.74962 -0.35965 -2.41239 -0.02582 3.12963 -2.99712 0.15833 3.12458 0.02867 1.37505 -1.85850 -0.00299 3.12807 0.02219 -3.13399 -0.01185 3.14048 -1.21692 1.88188 0.86378 -2.32061 2.96889 -0.21549 1.90691 -1.18281 -2.37431 0.81916 -0.22766 2.96580 -3.07257 0.05163 0.01803 -3.14096 3.07303 -0.04727 -0.01758 -3.13788 0.00034 3.12589 -3.12393 0.00162 -0.00123 -3.12844 3.11920 -0.00801 -0.09061 3.05935 3.14123 0.00800 -3.07046 0.08355 -0.01675 3.13727 3.11459 -0.01998 -0.01094 3.13767 -3.11416 0.02043 0.01306 -3.13553 -3.13105 0.00487 0.00230 3.13821 0.01495 -3.12826 -3.13922 0.00075 3.13768 -0.00437 0.00181 -3.14024 3.13705 -0.00409 -0.00292 3.13914 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 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-0.00005 -0.00002 -0.00006 -0.00003 0.00004 0.00003 -0.00000 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00010 -0.00010 0.00002 0.00003 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00003 -0.00000 0.00000 -0.00007 0.00001 -0.00005 0.00006 0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00010 -0.00008 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00034 0.00016 -0.00001 -0.00005 0.00003 -0.00000 0.00001 0.00008 0.00004 0.00006 0.00005 -0.00002 0.00001 -0.00007 0.00018 0.00039 -0.00081 -0.00083 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00004 -0.00003 -0.00022 -0.00002 -0.00022 0.00006 -0.00014 0.00033 0.00025 0.00037 0.00029 0.00036 0.00027 -0.00011 -0.00009 -0.00002 -0.00000 0.00010 0.00007 0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00012 -0.00000 0.00014 0.00002 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 0.00003 -0.00000 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00010 -0.00010 0.00002 0.00003 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00003 3.32864 3.34138 3.33382 3.50617 3.36838 2.57671 2.75227 2.54095 2.40166 2.65941 2.49449 2.50572 2.57769 2.88397 2.06133 2.05654 2.83950 2.06287 2.05574 2.63975 2.64636 2.63602 2.04619 2.62703 2.04915 2.65038 2.64683 2.62415 2.04581 2.63143 2.04542 2.03790 2.62988 2.62425 2.04494 2.62347 2.04375 2.62949 2.04513 2.03825 1.77363 2.11220 1.91263 2.24590 2.13610 1.79020 1.79342 1.91839 1.88485 1.89623 1.93197 1.93584 1.89538 1.94015 1.79873 1.90003 1.95518 1.96145 1.90072 2.10523 1.97673 2.20042 2.10418 2.10387 2.07400 2.11131 2.08984 2.08191 2.11250 2.09082 2.07967 2.13411 2.08982 2.05575 2.07239 2.10419 2.10650 2.07212 2.10631 2.10467 1.92440 2.14314 2.21556 2.09138 2.06491 2.12687 2.11862 2.07057 2.09392 2.08185 2.07757 2.12375 2.06718 2.10149 2.11449 2.07726 2.09920 2.10672 2.07564 2.08697 2.12057 2.00379 2.12525 2.15409 -1.11468 3.07113 1.05506 -0.55849 2.54273 3.00351 0.01687 -1.20453 2.96934 0.91662 1.74970 -0.35961 -2.41233 -0.02577 3.12961 -2.99711 0.15826 3.12476 0.02906 1.37424 -1.85933 -0.00295 3.12805 0.02216 -3.13393 -0.01186 3.14052 -1.21694 1.88166 0.86375 -2.32083 2.96895 -0.21563 1.90725 -1.18256 -2.37393 0.81944 -0.22731 2.96607 -3.07268 0.05154 0.01801 -3.14096 3.07313 -0.04720 -0.01756 -3.13789 0.00034 3.12594 -3.12395 0.00164 -0.00122 -3.12845 3.11924 -0.00799 -0.09049 3.05935 3.14137 0.00802 -3.07051 0.08353 -0.01681 3.13724 3.11463 -0.01996 -0.01094 3.13765 -3.11421 0.02040 0.01303 -3.13554 -3.13114 0.00477 0.00233 3.13824 0.01501 -3.12824 -3.13920 0.00073 3.13766 -0.00440 0.00179 -3.14027 3.13702 -0.00410 -0.00291 3.13916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.001591 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.282016e-08 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 1.7614 1.7682 1.7642 1.8554 1.7824 1.3635 1.4564 1.3446 1.2709 1.4073 1.32 1.326 1.3641 1.5261 1.0908 1.0883 1.5026 1.0916 1.0879 1.3969 1.4004 1.3949 1.0828 1.3902 1.0844 1.4025 1.4006 1.3886 1.0826 1.3925 1.0824 1.0784 1.3917 1.3887 1.0821 1.3883 1.0815 1.3915 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 38 101.622 121.0213 109.5857 128.679 122.388 102.5709 102.7554 109.9201 107.9934 108.6491 110.6905 110.9127 108.597 111.1598 103.0596 108.8649 112.0225 112.3847 108.9036 120.6207 113.2609 126.0732 120.5605 120.5429 118.8314 120.969 119.7386 119.285 121.0369 119.7949 119.1571 122.27 119.7421 117.7869 118.7393 120.5607 120.6935 118.7246 120.6821 120.588 110.2596 122.7925 126.9425 119.8249 118.3132 121.8602 121.3872 118.6361 119.9728 119.2824 119.0356 121.6809 118.4407 120.4076 121.1509 119.0188 120.2747 120.7064 118.9249 119.5755 121.4996 114.8089 121.7673 123.4209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.8656 175.9661 60.453 -32.0192 145.6781 172.0888 0.9696 -69.0162 170.1311 52.5177 100.2461 -20.6066 -138.22 -1.4796 179.3146 -171.7225 9.0717 179.0252 1.6428 78.7847 -106.484 -0.1711 179.2249 1.2712 -179.5641 -0.6791 179.9362 -69.7242 107.824 49.4908 -132.9611 170.1049 -12.3469 109.258 -67.77 -136.0378 46.9342 -13.0442 169.9278 -176.0452 2.958 1.0331 -179.9637 176.0714 -2.7085 -1.0074 -179.7873 0.0194 179.1003 -178.9883 0.0927 -0.0706 -179.2465 178.7171 -0.4589 -5.1916 175.2877 179.9791 0.4585 -175.9244 4.7872 -0.9594 179.7522 178.4528 -1.145 -0.6268 179.7754 -178.4284 1.1704 0.7484 -179.6528 -179.3957 0.2788 0.1319 179.8064 0.8567 -179.2362 -179.8643 0.0428 179.7755 -0.2507 0.1036 -179.9226 179.7395 -0.2341 -0.1671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2764.8966134888 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 -0.0531394454 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.425597 0.000000 5.422919 9.244190 0.000000 4.665998 6.863703 8.521377 0.000000 4.975636 5.940741 7.297270 3.230344 0.000000 3.051207 6.596992 5.962161 2.664582 3.386450 0.000000 5.575129 4.821751 6.836003 4.011799 1.363527 3.611768 0.000000 7.158956 5.294289 9.033216 4.466328 2.191109 5.278303 2.261448 0.000000 3.566202 6.914394 6.693571 2.766731 1.456435 2.495688 2.455054 3.606240 0.000000 5.637587 6.049294 8.787379 1.855390 4.357610 2.998062 4.635461 5.272572 4.133904 0.000000 3.363164 6.620584 6.778850 1.782444 2.442323 1.270906 3.066103 4.340591 1.526148 2.819937 0.000000 6.309743 4.549367 8.561185 2.777220 4.102299 3.330905 3.958304 4.647577 4.304200 1.502593 3.233697 0.000000 6.279422 4.024491 7.672886 3.758067 4.511722 3.245525 4.018475 5.227979 4.665125 2.518648 3.599788 1.396910 0.000000 7.301032 4.020361 9.453791 3.344680 4.098569 4.406259 3.906131 3.945684 4.709879 2.521409 4.004413 1.400384 2.408139 0.000000 2.743549 6.855397 4.557488 4.001322 3.802941 1.407309 3.768015 5.790667 2.923909 4.333289 2.347723 4.409436 3.964193 5.428313 0.000000 7.219852 2.730685 7.759745 4.885430 4.872719 4.254809 4.022184 5.201695 5.334257 3.805168 4.566919 2.429515 1.394923 2.790268 4.667943 0.000000 8.129094 2.730472 9.538256 4.569137 4.488967 5.199975 3.909777 3.898893 5.372279 3.803658 4.892659 2.429216 2.791047 1.390163 5.970226 2.428680 0.000000 6.078397 6.150854 8.606533 3.571125 1.344620 4.505761 2.212781 1.325969 2.525267 4.760513 3.410341 4.496360 5.180319 4.101531 5.099106 5.476498 4.459759 0.000000 1.761431 8.187026 4.011976 4.833598 4.558081 2.460736 4.724177 6.686014 3.426000 5.440109 3.179775 5.718416 5.347278 6.730106 1.402521 6.062831 7.319840 5.848464 0.000000 4.031314 6.042832 4.021758 4.898131 4.228438 2.428583 3.716262 5.921592 3.777891 4.882273 3.334069 4.539626 3.720779 5.477924 1.400631 4.041088 5.712143 5.522594 2.400081 0.000000 8.068087 1.768163 8.721742 5.193776 4.838176 5.110559 3.946355 4.561800 5.632444 4.282364 5.107457 2.781503 2.395187 2.394220 5.614605 1.388648 1.392497 5.126580 6.997922 5.054997 0.000000 2.713787 8.752547 2.721925 6.188877 5.505322 3.736292 5.474626 7.557384 4.523381 6.717388 4.484803 6.845871 6.285419 7.831547 2.442198 6.801501 8.261814 6.825025 1.391662 2.790660 7.769494 0.000000 4.539622 6.759115 2.733446 6.233490 5.221227 3.708409 4.610962 6.871752 4.787680 6.264958 4.588608 5.880839 4.955523 6.767410 2.432348 5.056212 6.854908 6.533929 2.778352 1.388703 6.051652 2.425318 0.000000 4.002848 8.100603 1.764184 6.766066 5.772501 4.198249 5.405339 7.620972 5.084947 7.046966 5.037474 6.892669 6.100974 7.826047 2.793309 6.355492 8.038573 7.110142 2.388375 2.395701 7.340343 1.388292 1.391459 0.000000 6.828275 4.362670 7.996162 4.619572 2.094079 4.758959 1.320028 1.364054 3.488562 5.142638 4.096672 4.280387 4.502478 3.778049 5.050171 4.267747 3.489572 2.101790 6.041595 4.912324 3.744459 6.781062 5.774781 6.643914 0.000000 3.683830 7.821167 7.442398 2.897015 2.071860 3.255810 3.325801 3.933670 1.090814 4.574312 2.166882 4.979241 5.536094 5.299063 3.780551 6.288080 6.076733 2.660077 4.022299 4.782473 6.508024 5.134152 5.745524 5.879950 4.154815 0.000000 3.121776 7.237073 5.741269 3.721773 2.078272 2.672009 2.692209 4.229051 1.088273 4.932598 2.167749 5.020879 5.118257 5.523108 2.538730 5.677887 6.047328 3.282395 2.753808 3.335596 6.094622 3.650783 4.100370 4.217278 3.880914 1.769568 0.000000 6.473544 6.570592 9.866940 2.355725 5.113878 4.030808 5.482320 5.762374 4.957063 1.091622 3.733645 2.163221 3.331540 2.773987 5.394014 4.528498 4.128377 5.284768 6.442867 5.972665 4.823937 7.748356 7.353941 8.123778 5.821413 5.236598 5.842095 0.000000 5.243907 6.551420 8.362950 2.435391 4.947328 2.745504 5.175426 6.134714 4.471532 1.087851 2.986759 2.164760 2.646325 3.429941 4.009277 4.038265 4.591282 5.554306 5.040084 4.598646 4.810098 6.286510 5.931914 6.644442 5.865153 4.953683 5.107120 1.773279 0.000000 5.765396 4.874068 7.106550 3.962473 4.958014 2.881092 4.541185 6.015602 4.812466 2.721691 3.587512 2.150439 1.082792 3.391819 3.483298 2.143803 3.873813 5.803739 4.799770 3.270804 3.375462 5.698307 4.469457 5.541074 5.249262 5.689043 5.128983 3.609150 2.399862 0.000000 7.610740 4.869489 10.238097 3.233228 4.267787 4.910188 4.360394 3.898966 4.886222 2.726259 4.281498 2.155466 3.393107 1.084367 6.051121 3.874576 2.139457 3.976341 7.264032 6.283616 3.375841 8.445629 7.602956 8.572319 4.104308 5.267875 5.826365 2.638968 3.774294 4.291556 0.000000 7.473274 2.871930 7.283769 5.742920 5.530563 4.667389 4.547728 5.970966 5.920023 4.673631 5.187339 3.410931 2.157195 3.872847 4.794960 1.082597 3.408785 6.264594 6.133682 3.898745 2.152931 6.676853 4.677974 6.038620 4.886920 6.938529 6.087983 5.449715 4.721435 2.475053 4.957128 0.000000 8.977918 2.868039 10.370360 5.264412 4.924303 6.134408 4.372255 3.830675 5.983092 4.673302 5.691332 3.411676 3.873417 2.154003 6.895233 3.407272 1.082387 4.623898 8.212083 6.638625 2.155120 9.141031 7.734982 8.909585 3.633523 6.599477 6.690588 4.856369 5.546184 4.956168 2.470851 4.299815 0.000000 6.208032 7.103654 9.297969 3.583687 2.131119 4.955617 3.239290 2.154064 2.852754 5.021461 3.737170 5.030282 5.888718 4.639747 5.665894 6.337679 5.185798 1.078412 6.278168 6.284718 5.999507 7.327263 7.322464 7.778726 3.159589 2.556509 3.697049 5.394803 5.835701 6.469630 4.288421 7.179276 5.298025 0.000000 4.884171 5.016528 4.878284 4.751463 4.149849 2.633047 3.423361 5.538543 4.003637 4.440860 3.432117 3.818263 2.839275 4.691626 2.141384 2.984296 4.793386 5.330571 3.379232 1.082131 4.029030 3.872778 2.145001 3.379789 4.453280 5.066103 3.799835 5.509311 4.262022 2.534878 5.592337 2.828615 5.737732 6.175341 0.000000 2.842489 9.815148 2.868503 6.927275 6.268136 4.609351 6.356975 8.356021 5.197969 7.583880 5.268344 7.822832 7.322530 8.810601 3.419103 7.876488 9.286039 7.547872 2.151738 3.872156 8.833700 1.081506 3.408061 2.156475 7.656850 5.644619 4.283679 8.579721 7.126326 6.713961 9.370885 7.756029 10.150156 7.958346 4.954266 0.000000 5.621819 6.445257 2.878877 7.004781 5.825837 4.575103 5.000349 7.234963 5.606996 6.870100 5.430588 6.285037 5.212719 7.083030 3.410832 5.038702 6.970908 7.081300 3.860582 2.148279 5.998935 3.405284 1.082236 2.155301 6.022285 6.612418 4.956504 7.947760 6.572240 4.793455 7.996243 4.465292 7.812218 7.955835 2.474932 4.302527 0.000000 7.663819 3.620030 8.222181 5.497048 3.134536 5.467147 2.098809 2.155160 4.474416 5.753520 4.968462 4.670550 4.697434 4.061808 5.650087 4.136350 3.393700 3.142916 6.703537 5.258791 3.426179 7.321691 6.000575 6.990652 1.078597 5.205370 4.762395 6.420507 6.454752 5.504158 4.512120 4.634915 3.403256 4.172258 4.666402 8.237062 6.055998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244698 0.1161591 0.0965818 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= 1.04D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.04D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79859672057 -2653.79859672 1 2.646221855963e+03 -1.179082571616e+04 3.725956731128e+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= 5.81D-14 1.00D-09 XBig12= 3.93D+02 5.34D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.59D+01 1.18D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.47D-01 6.81D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.25D-03 4.06D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-05 2.25D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.71D-08 1.21D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 4.88D-11 4.39D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 7.46D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 405.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.617 21.710 477.413 -21.558 18.755 296.730 469.054 21.771 530.013 -27.267 16.364 324.484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124890.600S Thu Jul 22 18:51:13 2021 7.38250804e-02 -1.56980377e+00 -6.56726575e-01 4.43616704e+02 2.17098320e+01 4.77413214e+02 -2.15580578e+01 1.87548019e+01 2.96730005e+02 -5.8135 -0.0038 -0.0034 -0.0029 6.2732 8.6604 20.6963 27.2340 31.7257 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 20.1764 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-0.000002417 -0.000006112 -0.000001356 0.000001129 0.000001557 0.000001761 0.000000059 -0.000000391 0.000007397 0.000002292 0.000008211 0.000000657 0.000002085 0.000003891 -0.000010567 -0.000002374 0.000003145 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 CONF32 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 2764.8966134888 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 -0.0531394454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.425597 0.000000 5.422919 9.244190 0.000000 4.665998 6.863703 8.521377 0.000000 4.975636 5.940741 7.297270 3.230344 0.000000 3.051207 6.596992 5.962161 2.664582 3.386450 0.000000 5.575129 4.821751 6.836003 4.011799 1.363527 3.611768 0.000000 7.158956 5.294289 9.033216 4.466328 2.191109 5.278303 2.261448 0.000000 3.566202 6.914394 6.693571 2.766731 1.456435 2.495688 2.455054 3.606240 0.000000 5.637587 6.049294 8.787379 1.855390 4.357610 2.998062 4.635461 5.272572 4.133904 0.000000 3.363164 6.620584 6.778850 1.782444 2.442323 1.270906 3.066103 4.340591 1.526148 2.819937 0.000000 6.309743 4.549367 8.561185 2.777220 4.102299 3.330905 3.958304 4.647577 4.304200 1.502593 3.233697 0.000000 6.279422 4.024491 7.672886 3.758067 4.511722 3.245525 4.018475 5.227979 4.665125 2.518648 3.599788 1.396910 0.000000 7.301032 4.020361 9.453791 3.344680 4.098569 4.406259 3.906131 3.945684 4.709879 2.521409 4.004413 1.400384 2.408139 0.000000 2.743549 6.855397 4.557488 4.001322 3.802941 1.407309 3.768015 5.790667 2.923909 4.333289 2.347723 4.409436 3.964193 5.428313 0.000000 7.219852 2.730685 7.759745 4.885430 4.872719 4.254809 4.022184 5.201695 5.334257 3.805168 4.566919 2.429515 1.394923 2.790268 4.667943 0.000000 8.129094 2.730472 9.538256 4.569137 4.488967 5.199975 3.909777 3.898893 5.372279 3.803658 4.892659 2.429216 2.791047 1.390163 5.970226 2.428680 0.000000 6.078397 6.150854 8.606533 3.571125 1.344620 4.505761 2.212781 1.325969 2.525267 4.760513 3.410341 4.496360 5.180319 4.101531 5.099106 5.476498 4.459759 0.000000 1.761431 8.187026 4.011976 4.833598 4.558081 2.460736 4.724177 6.686014 3.426000 5.440109 3.179775 5.718416 5.347278 6.730106 1.402521 6.062831 7.319840 5.848464 0.000000 4.031314 6.042832 4.021758 4.898131 4.228438 2.428583 3.716262 5.921592 3.777891 4.882273 3.334069 4.539626 3.720779 5.477924 1.400631 4.041088 5.712143 5.522594 2.400081 0.000000 8.068087 1.768163 8.721742 5.193776 4.838176 5.110559 3.946355 4.561800 5.632444 4.282364 5.107457 2.781503 2.395187 2.394220 5.614605 1.388648 1.392497 5.126580 6.997922 5.054997 0.000000 2.713787 8.752547 2.721925 6.188877 5.505322 3.736292 5.474626 7.557384 4.523381 6.717388 4.484803 6.845871 6.285419 7.831547 2.442198 6.801501 8.261814 6.825025 1.391662 2.790660 7.769494 0.000000 4.539622 6.759115 2.733446 6.233490 5.221227 3.708409 4.610962 6.871752 4.787680 6.264958 4.588608 5.880839 4.955523 6.767410 2.432348 5.056212 6.854908 6.533929 2.778352 1.388703 6.051652 2.425318 0.000000 4.002848 8.100603 1.764184 6.766066 5.772501 4.198249 5.405339 7.620972 5.084947 7.046966 5.037474 6.892669 6.100974 7.826047 2.793309 6.355492 8.038573 7.110142 2.388375 2.395701 7.340343 1.388292 1.391459 0.000000 6.828275 4.362670 7.996162 4.619572 2.094079 4.758959 1.320028 1.364054 3.488562 5.142638 4.096672 4.280387 4.502478 3.778049 5.050171 4.267747 3.489572 2.101790 6.041595 4.912324 3.744459 6.781062 5.774781 6.643914 0.000000 3.683830 7.821167 7.442398 2.897015 2.071860 3.255810 3.325801 3.933670 1.090814 4.574312 2.166882 4.979241 5.536094 5.299063 3.780551 6.288080 6.076733 2.660077 4.022299 4.782473 6.508024 5.134152 5.745524 5.879950 4.154815 0.000000 3.121776 7.237073 5.741269 3.721773 2.078272 2.672009 2.692209 4.229051 1.088273 4.932598 2.167749 5.020879 5.118257 5.523108 2.538730 5.677887 6.047328 3.282395 2.753808 3.335596 6.094622 3.650783 4.100370 4.217278 3.880914 1.769568 0.000000 6.473544 6.570592 9.866940 2.355725 5.113878 4.030808 5.482320 5.762374 4.957063 1.091622 3.733645 2.163221 3.331540 2.773987 5.394014 4.528498 4.128377 5.284768 6.442867 5.972665 4.823937 7.748356 7.353941 8.123778 5.821413 5.236598 5.842095 0.000000 5.243907 6.551420 8.362950 2.435391 4.947328 2.745504 5.175426 6.134714 4.471532 1.087851 2.986759 2.164760 2.646325 3.429941 4.009277 4.038265 4.591282 5.554306 5.040084 4.598646 4.810098 6.286510 5.931914 6.644442 5.865153 4.953683 5.107120 1.773279 0.000000 5.765396 4.874068 7.106550 3.962473 4.958014 2.881092 4.541185 6.015602 4.812466 2.721691 3.587512 2.150439 1.082792 3.391819 3.483298 2.143803 3.873813 5.803739 4.799770 3.270804 3.375462 5.698307 4.469457 5.541074 5.249262 5.689043 5.128983 3.609150 2.399862 0.000000 7.610740 4.869489 10.238097 3.233228 4.267787 4.910188 4.360394 3.898966 4.886222 2.726259 4.281498 2.155466 3.393107 1.084367 6.051121 3.874576 2.139457 3.976341 7.264032 6.283616 3.375841 8.445629 7.602956 8.572319 4.104308 5.267875 5.826365 2.638968 3.774294 4.291556 0.000000 7.473274 2.871930 7.283769 5.742920 5.530563 4.667389 4.547728 5.970966 5.920023 4.673631 5.187339 3.410931 2.157195 3.872847 4.794960 1.082597 3.408785 6.264594 6.133682 3.898745 2.152931 6.676853 4.677974 6.038620 4.886920 6.938529 6.087983 5.449715 4.721435 2.475053 4.957128 0.000000 8.977918 2.868039 10.370360 5.264412 4.924303 6.134408 4.372255 3.830675 5.983092 4.673302 5.691332 3.411676 3.873417 2.154003 6.895233 3.407272 1.082387 4.623898 8.212083 6.638625 2.155120 9.141031 7.734982 8.909585 3.633523 6.599477 6.690588 4.856369 5.546184 4.956168 2.470851 4.299815 0.000000 6.208032 7.103654 9.297969 3.583687 2.131119 4.955617 3.239290 2.154064 2.852754 5.021461 3.737170 5.030282 5.888718 4.639747 5.665894 6.337679 5.185798 1.078412 6.278168 6.284718 5.999507 7.327263 7.322464 7.778726 3.159589 2.556509 3.697049 5.394803 5.835701 6.469630 4.288421 7.179276 5.298025 0.000000 4.884171 5.016528 4.878284 4.751463 4.149849 2.633047 3.423361 5.538543 4.003637 4.440860 3.432117 3.818263 2.839275 4.691626 2.141384 2.984296 4.793386 5.330571 3.379232 1.082131 4.029030 3.872778 2.145001 3.379789 4.453280 5.066103 3.799835 5.509311 4.262022 2.534878 5.592337 2.828615 5.737732 6.175341 0.000000 2.842489 9.815148 2.868503 6.927275 6.268136 4.609351 6.356975 8.356021 5.197969 7.583880 5.268344 7.822832 7.322530 8.810601 3.419103 7.876488 9.286039 7.547872 2.151738 3.872156 8.833700 1.081506 3.408061 2.156475 7.656850 5.644619 4.283679 8.579721 7.126326 6.713961 9.370885 7.756029 10.150156 7.958346 4.954266 0.000000 5.621819 6.445257 2.878877 7.004781 5.825837 4.575103 5.000349 7.234963 5.606996 6.870100 5.430588 6.285037 5.212719 7.083030 3.410832 5.038702 6.970908 7.081300 3.860582 2.148279 5.998935 3.405284 1.082236 2.155301 6.022285 6.612418 4.956504 7.947760 6.572240 4.793455 7.996243 4.465292 7.812218 7.955835 2.474932 4.302527 0.000000 7.663819 3.620030 8.222181 5.497048 3.134536 5.467147 2.098809 2.155160 4.474416 5.753520 4.968462 4.670550 4.697434 4.061808 5.650087 4.136350 3.393700 3.142916 6.703537 5.258791 3.426179 7.321691 6.000575 6.990652 1.078597 5.205370 4.762395 6.420507 6.454752 5.504158 4.512120 4.634915 3.403256 4.172258 4.666402 8.237062 6.055998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244698 0.1161591 0.0965818 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= 1.04D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.04D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79859672020 -2653.79859672 1 2.646221856283e+03 -1.179082571558e+04 3.725956730233e+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. PT1163.800S Thu Jul 22 18:52:31 2021 GINC-DEPAZ15 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7985967 RMSD=6.719e-09 Dipole=0.365082,-0.6047325,1.5498511 Quadrupole=5.2320716,1.2605184,-6.4925899,4.4449646,2.8155433,-11.5136505 PG=C01[X(C17H13Cl3N4S1)] 0 -2.2424070359 0.707648986 3.5359133641 0 2.8647625342 -0.2826112907 -4.323990325 0 -3.8297570577 4.4501581675 -0.0532360769 0 1.2293249722 -2.0598261789 2.1007489093 0 -0.9776587346 -2.2638003027 -0.249301451 0 0.1204237858 0.3197565773 1.6447663182 0 -0.7323668664 -1.5033797008 -1.3541986072 0 -0.2920983363 -3.6817411312 -1.772589764 0 -1.2892178289 -1.646608655 1.0325755193 0 2.7591785295 -1.1031937833 1.6684597838 0 -0.0545578107 -0.9374803828 1.5820102224 0 2.8614800736 -0.8850394963 0.1853118616 0 2.6716511707 0.3868337833 -0.3602702594 0 3.087285527 -1.9636877977 -0.6787515261 0 -0.8596695878 1.2390570633 1.2266488685 0 2.6835326001 0.5846687355 -1.7410416452 0 3.1032064861 -1.7864554053 -2.0574782796 0 -0.6913348562 -3.5504359494 -0.5149878759 0 -1.9699724555 1.56255822 2.0201466793 0 -0.6844586657 1.9452154099 0.0298160944 0 2.888005873 -0.5099843953 -2.5706616675 0 -2.8825954777 2.5427602333 1.641931791 0 -1.5873378971 2.9202204465 -0.3735083124 0 -2.6774022633 3.2093484803 0.441552403 0 -0.3275667212 -2.399060253 -2.2353153697 0 -1.6174689307 -2.432556104 1.7140543991 0 -2.1091981994 -0.9452390401 0.8909745722 0 3.5624704121 -1.7392574947 2.045002198 0 2.758930873 -0.1688337044 2.2255863143 0 2.4965266275 1.2314002239 0.294311039 0 3.2331738297 -2.9583290409 -0.2722335564 0 2.5212938881 1.570811661 -2.1572339133 0 3.2662414309 -2.6263587015 -2.7204591982 0 -0.7985378903 -4.3356979006 0.2163420168 0 0.1699234324 1.7095482727 -0.5910697986 0 -3.7325216151 2.7711572784 2.2705131857 0 -1.441039467 3.4462798837 -1.3079028964 0 -0.0588484514 -2.1233359472 -3.2428564211 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 CONF32 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 2764.8966134888 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 -0.0531394454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.425597 0.000000 5.422919 9.244190 0.000000 4.665998 6.863703 8.521377 0.000000 4.975636 5.940741 7.297270 3.230344 0.000000 3.051207 6.596992 5.962161 2.664582 3.386450 0.000000 5.575129 4.821751 6.836003 4.011799 1.363527 3.611768 0.000000 7.158956 5.294289 9.033216 4.466328 2.191109 5.278303 2.261448 0.000000 3.566202 6.914394 6.693571 2.766731 1.456435 2.495688 2.455054 3.606240 0.000000 5.637587 6.049294 8.787379 1.855390 4.357610 2.998062 4.635461 5.272572 4.133904 0.000000 3.363164 6.620584 6.778850 1.782444 2.442323 1.270906 3.066103 4.340591 1.526148 2.819937 0.000000 6.309743 4.549367 8.561185 2.777220 4.102299 3.330905 3.958304 4.647577 4.304200 1.502593 3.233697 0.000000 6.279422 4.024491 7.672886 3.758067 4.511722 3.245525 4.018475 5.227979 4.665125 2.518648 3.599788 1.396910 0.000000 7.301032 4.020361 9.453791 3.344680 4.098569 4.406259 3.906131 3.945684 4.709879 2.521409 4.004413 1.400384 2.408139 0.000000 2.743549 6.855397 4.557488 4.001322 3.802941 1.407309 3.768015 5.790667 2.923909 4.333289 2.347723 4.409436 3.964193 5.428313 0.000000 7.219852 2.730685 7.759745 4.885430 4.872719 4.254809 4.022184 5.201695 5.334257 3.805168 4.566919 2.429515 1.394923 2.790268 4.667943 0.000000 8.129094 2.730472 9.538256 4.569137 4.488967 5.199975 3.909777 3.898893 5.372279 3.803658 4.892659 2.429216 2.791047 1.390163 5.970226 2.428680 0.000000 6.078397 6.150854 8.606533 3.571125 1.344620 4.505761 2.212781 1.325969 2.525267 4.760513 3.410341 4.496360 5.180319 4.101531 5.099106 5.476498 4.459759 0.000000 1.761431 8.187026 4.011976 4.833598 4.558081 2.460736 4.724177 6.686014 3.426000 5.440109 3.179775 5.718416 5.347278 6.730106 1.402521 6.062831 7.319840 5.848464 0.000000 4.031314 6.042832 4.021758 4.898131 4.228438 2.428583 3.716262 5.921592 3.777891 4.882273 3.334069 4.539626 3.720779 5.477924 1.400631 4.041088 5.712143 5.522594 2.400081 0.000000 8.068087 1.768163 8.721742 5.193776 4.838176 5.110559 3.946355 4.561800 5.632444 4.282364 5.107457 2.781503 2.395187 2.394220 5.614605 1.388648 1.392497 5.126580 6.997922 5.054997 0.000000 2.713787 8.752547 2.721925 6.188877 5.505322 3.736292 5.474626 7.557384 4.523381 6.717388 4.484803 6.845871 6.285419 7.831547 2.442198 6.801501 8.261814 6.825025 1.391662 2.790660 7.769494 0.000000 4.539622 6.759115 2.733446 6.233490 5.221227 3.708409 4.610962 6.871752 4.787680 6.264958 4.588608 5.880839 4.955523 6.767410 2.432348 5.056212 6.854908 6.533929 2.778352 1.388703 6.051652 2.425318 0.000000 4.002848 8.100603 1.764184 6.766066 5.772501 4.198249 5.405339 7.620972 5.084947 7.046966 5.037474 6.892669 6.100974 7.826047 2.793309 6.355492 8.038573 7.110142 2.388375 2.395701 7.340343 1.388292 1.391459 0.000000 6.828275 4.362670 7.996162 4.619572 2.094079 4.758959 1.320028 1.364054 3.488562 5.142638 4.096672 4.280387 4.502478 3.778049 5.050171 4.267747 3.489572 2.101790 6.041595 4.912324 3.744459 6.781062 5.774781 6.643914 0.000000 3.683830 7.821167 7.442398 2.897015 2.071860 3.255810 3.325801 3.933670 1.090814 4.574312 2.166882 4.979241 5.536094 5.299063 3.780551 6.288080 6.076733 2.660077 4.022299 4.782473 6.508024 5.134152 5.745524 5.879950 4.154815 0.000000 3.121776 7.237073 5.741269 3.721773 2.078272 2.672009 2.692209 4.229051 1.088273 4.932598 2.167749 5.020879 5.118257 5.523108 2.538730 5.677887 6.047328 3.282395 2.753808 3.335596 6.094622 3.650783 4.100370 4.217278 3.880914 1.769568 0.000000 6.473544 6.570592 9.866940 2.355725 5.113878 4.030808 5.482320 5.762374 4.957063 1.091622 3.733645 2.163221 3.331540 2.773987 5.394014 4.528498 4.128377 5.284768 6.442867 5.972665 4.823937 7.748356 7.353941 8.123778 5.821413 5.236598 5.842095 0.000000 5.243907 6.551420 8.362950 2.435391 4.947328 2.745504 5.175426 6.134714 4.471532 1.087851 2.986759 2.164760 2.646325 3.429941 4.009277 4.038265 4.591282 5.554306 5.040084 4.598646 4.810098 6.286510 5.931914 6.644442 5.865153 4.953683 5.107120 1.773279 0.000000 5.765396 4.874068 7.106550 3.962473 4.958014 2.881092 4.541185 6.015602 4.812466 2.721691 3.587512 2.150439 1.082792 3.391819 3.483298 2.143803 3.873813 5.803739 4.799770 3.270804 3.375462 5.698307 4.469457 5.541074 5.249262 5.689043 5.128983 3.609150 2.399862 0.000000 7.610740 4.869489 10.238097 3.233228 4.267787 4.910188 4.360394 3.898966 4.886222 2.726259 4.281498 2.155466 3.393107 1.084367 6.051121 3.874576 2.139457 3.976341 7.264032 6.283616 3.375841 8.445629 7.602956 8.572319 4.104308 5.267875 5.826365 2.638968 3.774294 4.291556 0.000000 7.473274 2.871930 7.283769 5.742920 5.530563 4.667389 4.547728 5.970966 5.920023 4.673631 5.187339 3.410931 2.157195 3.872847 4.794960 1.082597 3.408785 6.264594 6.133682 3.898745 2.152931 6.676853 4.677974 6.038620 4.886920 6.938529 6.087983 5.449715 4.721435 2.475053 4.957128 0.000000 8.977918 2.868039 10.370360 5.264412 4.924303 6.134408 4.372255 3.830675 5.983092 4.673302 5.691332 3.411676 3.873417 2.154003 6.895233 3.407272 1.082387 4.623898 8.212083 6.638625 2.155120 9.141031 7.734982 8.909585 3.633523 6.599477 6.690588 4.856369 5.546184 4.956168 2.470851 4.299815 0.000000 6.208032 7.103654 9.297969 3.583687 2.131119 4.955617 3.239290 2.154064 2.852754 5.021461 3.737170 5.030282 5.888718 4.639747 5.665894 6.337679 5.185798 1.078412 6.278168 6.284718 5.999507 7.327263 7.322464 7.778726 3.159589 2.556509 3.697049 5.394803 5.835701 6.469630 4.288421 7.179276 5.298025 0.000000 4.884171 5.016528 4.878284 4.751463 4.149849 2.633047 3.423361 5.538543 4.003637 4.440860 3.432117 3.818263 2.839275 4.691626 2.141384 2.984296 4.793386 5.330571 3.379232 1.082131 4.029030 3.872778 2.145001 3.379789 4.453280 5.066103 3.799835 5.509311 4.262022 2.534878 5.592337 2.828615 5.737732 6.175341 0.000000 2.842489 9.815148 2.868503 6.927275 6.268136 4.609351 6.356975 8.356021 5.197969 7.583880 5.268344 7.822832 7.322530 8.810601 3.419103 7.876488 9.286039 7.547872 2.151738 3.872156 8.833700 1.081506 3.408061 2.156475 7.656850 5.644619 4.283679 8.579721 7.126326 6.713961 9.370885 7.756029 10.150156 7.958346 4.954266 0.000000 5.621819 6.445257 2.878877 7.004781 5.825837 4.575103 5.000349 7.234963 5.606996 6.870100 5.430588 6.285037 5.212719 7.083030 3.410832 5.038702 6.970908 7.081300 3.860582 2.148279 5.998935 3.405284 1.082236 2.155301 6.022285 6.612418 4.956504 7.947760 6.572240 4.793455 7.996243 4.465292 7.812218 7.955835 2.474932 4.302527 0.000000 7.663819 3.620030 8.222181 5.497048 3.134536 5.467147 2.098809 2.155160 4.474416 5.753520 4.968462 4.670550 4.697434 4.061808 5.650087 4.136350 3.393700 3.142916 6.703537 5.258791 3.426179 7.321691 6.000575 6.990652 1.078597 5.205370 4.762395 6.420507 6.454752 5.504158 4.512120 4.634915 3.403256 4.172258 4.666402 8.237062 6.055998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244698 0.1161591 0.0965818 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= 1.04D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.04D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79859672021 -2653.79859672 1 2.646221856283e+03 -1.179082571558e+04 3.725956730233e+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 3.9757 311.86 0.0562 0.000 104 106 0.10637 105 106 0.67687 -2653.65249385 2 Singlet-A 4.4228 280.33 0.0954 0.000 103 106 0.16956 104 106 0.65263 105 106 -0.12055 3 Singlet-A 4.6887 264.43 0.0101 0.000 102 106 0.21107 102 109 0.15574 102 110 -0.10325 103 106 0.26320 104 107 0.10262 105 107 0.53745 105 108 -0.14997 4 Singlet-A 4.7086 263.32 0.0368 0.000 102 106 -0.10625 103 106 0.59770 104 106 -0.16691 104 107 -0.10279 105 107 -0.20549 105 108 0.12048 5 Singlet-A 4.9377 251.10 0.0156 0.000 101 106 -0.11445 105 107 0.21449 105 108 0.60977 6 Singlet-A 4.9844 248.75 0.0309 0.000 101 106 0.23315 101 108 -0.14227 102 106 -0.12954 103 106 -0.10700 103 107 -0.13661 103 108 -0.29243 104 107 -0.14063 104 109 -0.20762 104 110 -0.21987 105 107 0.13998 105 108 0.11478 105 109 0.30353 105 110 0.16112 7 Singlet-A 5.0875 243.70 0.0117 0.000 101 106 0.15527 102 106 0.57969 104 109 -0.11294 105 107 -0.17733 105 108 0.14910 105 109 -0.11268 8 Singlet-A 5.1216 242.08 0.0080 0.000 101 106 0.23014 102 106 -0.18121 103 107 0.17253 103 108 0.16940 104 107 0.47388 104 108 0.27333 105 108 0.13204 9 Singlet-A 5.1627 240.15 0.1267 0.000 103 108 -0.12018 104 107 0.28091 104 108 -0.35096 105 107 -0.13292 105 109 0.45114 10 Singlet-A 5.1887 238.95 0.0048 0.000 101 106 0.39444 102 106 -0.11925 103 108 -0.16269 104 108 -0.30542 104 110 -0.11501 105 109 -0.27995 105 110 -0.25925 PT55547.600S Thu Jul 22 19:50:33 2021 GINC-DEPAZ15 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7985967 RMSD=7.361e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2424070359 0.707648986 3.5359133641 0 2.8647625342 -0.2826112907 -4.323990325 0 -3.8297570577 4.4501581675 -0.0532360769 0 1.2293249722 -2.0598261789 2.1007489093 0 -0.9776587346 -2.2638003027 -0.249301451 0 0.1204237858 0.3197565773 1.6447663182 0 -0.7323668664 -1.5033797008 -1.3541986072 0 -0.2920983363 -3.6817411312 -1.772589764 0 -1.2892178289 -1.646608655 1.0325755193 0 2.7591785295 -1.1031937833 1.6684597838 0 -0.0545578107 -0.9374803828 1.5820102224 0 2.8614800736 -0.8850394963 0.1853118616 0 2.6716511707 0.3868337833 -0.3602702594 0 3.087285527 -1.9636877977 -0.6787515261 0 -0.8596695878 1.2390570633 1.2266488685 0 2.6835326001 0.5846687355 -1.7410416452 0 3.1032064861 -1.7864554053 -2.0574782796 0 -0.6913348562 -3.5504359494 -0.5149878759 0 -1.9699724555 1.56255822 2.0201466793 0 -0.6844586657 1.9452154099 0.0298160944 0 2.888005873 -0.5099843953 -2.5706616675 0 -2.8825954777 2.5427602333 1.641931791 0 -1.5873378971 2.9202204465 -0.3735083124 0 -2.6774022633 3.2093484803 0.441552403 0 -0.3275667212 -2.399060253 -2.2353153697 0 -1.6174689307 -2.432556104 1.7140543991 0 -2.1091981994 -0.9452390401 0.8909745722 0 3.5624704121 -1.7392574947 2.045002198 0 2.758930873 -0.1688337044 2.2255863143 0 2.4965266275 1.2314002239 0.294311039 0 3.2331738297 -2.9583290409 -0.2722335564 0 2.5212938881 1.570811661 -2.1572339133 0 3.2662414309 -2.6263587015 -2.7204591982 0 -0.7985378903 -4.3356979006 0.2163420168 0 0.1699234324 1.7095482727 -0.5910697986 0 -3.7325216151 2.7711572784 2.2705131857 0 -1.441039467 3.4462798837 -1.3079028964 0 -0.0588484514 -2.1233359472 -3.2428564211 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 CONF32 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 2764.8966134888 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 -0.0531394454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.425597 0.000000 5.422919 9.244190 0.000000 4.665998 6.863703 8.521377 0.000000 4.975636 5.940741 7.297270 3.230344 0.000000 3.051207 6.596992 5.962161 2.664582 3.386450 0.000000 5.575129 4.821751 6.836003 4.011799 1.363527 3.611768 0.000000 7.158956 5.294289 9.033216 4.466328 2.191109 5.278303 2.261448 0.000000 3.566202 6.914394 6.693571 2.766731 1.456435 2.495688 2.455054 3.606240 0.000000 5.637587 6.049294 8.787379 1.855390 4.357610 2.998062 4.635461 5.272572 4.133904 0.000000 3.363164 6.620584 6.778850 1.782444 2.442323 1.270906 3.066103 4.340591 1.526148 2.819937 0.000000 6.309743 4.549367 8.561185 2.777220 4.102299 3.330905 3.958304 4.647577 4.304200 1.502593 3.233697 0.000000 6.279422 4.024491 7.672886 3.758067 4.511722 3.245525 4.018475 5.227979 4.665125 2.518648 3.599788 1.396910 0.000000 7.301032 4.020361 9.453791 3.344680 4.098569 4.406259 3.906131 3.945684 4.709879 2.521409 4.004413 1.400384 2.408139 0.000000 2.743549 6.855397 4.557488 4.001322 3.802941 1.407309 3.768015 5.790667 2.923909 4.333289 2.347723 4.409436 3.964193 5.428313 0.000000 7.219852 2.730685 7.759745 4.885430 4.872719 4.254809 4.022184 5.201695 5.334257 3.805168 4.566919 2.429515 1.394923 2.790268 4.667943 0.000000 8.129094 2.730472 9.538256 4.569137 4.488967 5.199975 3.909777 3.898893 5.372279 3.803658 4.892659 2.429216 2.791047 1.390163 5.970226 2.428680 0.000000 6.078397 6.150854 8.606533 3.571125 1.344620 4.505761 2.212781 1.325969 2.525267 4.760513 3.410341 4.496360 5.180319 4.101531 5.099106 5.476498 4.459759 0.000000 1.761431 8.187026 4.011976 4.833598 4.558081 2.460736 4.724177 6.686014 3.426000 5.440109 3.179775 5.718416 5.347278 6.730106 1.402521 6.062831 7.319840 5.848464 0.000000 4.031314 6.042832 4.021758 4.898131 4.228438 2.428583 3.716262 5.921592 3.777891 4.882273 3.334069 4.539626 3.720779 5.477924 1.400631 4.041088 5.712143 5.522594 2.400081 0.000000 8.068087 1.768163 8.721742 5.193776 4.838176 5.110559 3.946355 4.561800 5.632444 4.282364 5.107457 2.781503 2.395187 2.394220 5.614605 1.388648 1.392497 5.126580 6.997922 5.054997 0.000000 2.713787 8.752547 2.721925 6.188877 5.505322 3.736292 5.474626 7.557384 4.523381 6.717388 4.484803 6.845871 6.285419 7.831547 2.442198 6.801501 8.261814 6.825025 1.391662 2.790660 7.769494 0.000000 4.539622 6.759115 2.733446 6.233490 5.221227 3.708409 4.610962 6.871752 4.787680 6.264958 4.588608 5.880839 4.955523 6.767410 2.432348 5.056212 6.854908 6.533929 2.778352 1.388703 6.051652 2.425318 0.000000 4.002848 8.100603 1.764184 6.766066 5.772501 4.198249 5.405339 7.620972 5.084947 7.046966 5.037474 6.892669 6.100974 7.826047 2.793309 6.355492 8.038573 7.110142 2.388375 2.395701 7.340343 1.388292 1.391459 0.000000 6.828275 4.362670 7.996162 4.619572 2.094079 4.758959 1.320028 1.364054 3.488562 5.142638 4.096672 4.280387 4.502478 3.778049 5.050171 4.267747 3.489572 2.101790 6.041595 4.912324 3.744459 6.781062 5.774781 6.643914 0.000000 3.683830 7.821167 7.442398 2.897015 2.071860 3.255810 3.325801 3.933670 1.090814 4.574312 2.166882 4.979241 5.536094 5.299063 3.780551 6.288080 6.076733 2.660077 4.022299 4.782473 6.508024 5.134152 5.745524 5.879950 4.154815 0.000000 3.121776 7.237073 5.741269 3.721773 2.078272 2.672009 2.692209 4.229051 1.088273 4.932598 2.167749 5.020879 5.118257 5.523108 2.538730 5.677887 6.047328 3.282395 2.753808 3.335596 6.094622 3.650783 4.100370 4.217278 3.880914 1.769568 0.000000 6.473544 6.570592 9.866940 2.355725 5.113878 4.030808 5.482320 5.762374 4.957063 1.091622 3.733645 2.163221 3.331540 2.773987 5.394014 4.528498 4.128377 5.284768 6.442867 5.972665 4.823937 7.748356 7.353941 8.123778 5.821413 5.236598 5.842095 0.000000 5.243907 6.551420 8.362950 2.435391 4.947328 2.745504 5.175426 6.134714 4.471532 1.087851 2.986759 2.164760 2.646325 3.429941 4.009277 4.038265 4.591282 5.554306 5.040084 4.598646 4.810098 6.286510 5.931914 6.644442 5.865153 4.953683 5.107120 1.773279 0.000000 5.765396 4.874068 7.106550 3.962473 4.958014 2.881092 4.541185 6.015602 4.812466 2.721691 3.587512 2.150439 1.082792 3.391819 3.483298 2.143803 3.873813 5.803739 4.799770 3.270804 3.375462 5.698307 4.469457 5.541074 5.249262 5.689043 5.128983 3.609150 2.399862 0.000000 7.610740 4.869489 10.238097 3.233228 4.267787 4.910188 4.360394 3.898966 4.886222 2.726259 4.281498 2.155466 3.393107 1.084367 6.051121 3.874576 2.139457 3.976341 7.264032 6.283616 3.375841 8.445629 7.602956 8.572319 4.104308 5.267875 5.826365 2.638968 3.774294 4.291556 0.000000 7.473274 2.871930 7.283769 5.742920 5.530563 4.667389 4.547728 5.970966 5.920023 4.673631 5.187339 3.410931 2.157195 3.872847 4.794960 1.082597 3.408785 6.264594 6.133682 3.898745 2.152931 6.676853 4.677974 6.038620 4.886920 6.938529 6.087983 5.449715 4.721435 2.475053 4.957128 0.000000 8.977918 2.868039 10.370360 5.264412 4.924303 6.134408 4.372255 3.830675 5.983092 4.673302 5.691332 3.411676 3.873417 2.154003 6.895233 3.407272 1.082387 4.623898 8.212083 6.638625 2.155120 9.141031 7.734982 8.909585 3.633523 6.599477 6.690588 4.856369 5.546184 4.956168 2.470851 4.299815 0.000000 6.208032 7.103654 9.297969 3.583687 2.131119 4.955617 3.239290 2.154064 2.852754 5.021461 3.737170 5.030282 5.888718 4.639747 5.665894 6.337679 5.185798 1.078412 6.278168 6.284718 5.999507 7.327263 7.322464 7.778726 3.159589 2.556509 3.697049 5.394803 5.835701 6.469630 4.288421 7.179276 5.298025 0.000000 4.884171 5.016528 4.878284 4.751463 4.149849 2.633047 3.423361 5.538543 4.003637 4.440860 3.432117 3.818263 2.839275 4.691626 2.141384 2.984296 4.793386 5.330571 3.379232 1.082131 4.029030 3.872778 2.145001 3.379789 4.453280 5.066103 3.799835 5.509311 4.262022 2.534878 5.592337 2.828615 5.737732 6.175341 0.000000 2.842489 9.815148 2.868503 6.927275 6.268136 4.609351 6.356975 8.356021 5.197969 7.583880 5.268344 7.822832 7.322530 8.810601 3.419103 7.876488 9.286039 7.547872 2.151738 3.872156 8.833700 1.081506 3.408061 2.156475 7.656850 5.644619 4.283679 8.579721 7.126326 6.713961 9.370885 7.756029 10.150156 7.958346 4.954266 0.000000 5.621819 6.445257 2.878877 7.004781 5.825837 4.575103 5.000349 7.234963 5.606996 6.870100 5.430588 6.285037 5.212719 7.083030 3.410832 5.038702 6.970908 7.081300 3.860582 2.148279 5.998935 3.405284 1.082236 2.155301 6.022285 6.612418 4.956504 7.947760 6.572240 4.793455 7.996243 4.465292 7.812218 7.955835 2.474932 4.302527 0.000000 7.663819 3.620030 8.222181 5.497048 3.134536 5.467147 2.098809 2.155160 4.474416 5.753520 4.968462 4.670550 4.697434 4.061808 5.650087 4.136350 3.393700 3.142916 6.703537 5.258791 3.426179 7.321691 6.000575 6.990652 1.078597 5.205370 4.762395 6.420507 6.454752 5.504158 4.512120 4.634915 3.403256 4.172258 4.666402 8.237062 6.055998 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2244698 0.1161591 0.0965818 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= 1.07D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.39D-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= 1255 1252 1253 1255 1255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80247327769 -2653.88071313680 -0.078239859109 -2653.88055774323 0.000155393570 -2653.88127052399 -0.000712780767 -2653.88132765652 -0.000057132523 -2653.88133285889 -0.000005202370 -2653.88133414828 -0.000001289395 -2653.88133418524 -0.000000036962 -2653.88133419774 -0.000000012500 -2653.88133419791 -0.000000000163 -2653.88133419824 -0.000000000333 -2653.88133419833 -0.000000000093 -2653.88133420 12 2.645856251814e+03 -1.179103198916e+04 3.726445870800e+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. PT51842.600S Thu Jul 22 20:44:38 2021 GINC-DEPAZ15 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cisCONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8813342 RMSD=6.246e-09 Dipole=0.4078178,-0.6238947,1.5596623 Quadrupole=5.2082587,1.2056094,-6.413868,4.5939284,2.9346423,-11.2739397 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2424070359 0.707648986 3.5359133641 0 2.8647625342 -0.2826112907 -4.323990325 0 -3.8297570577 4.4501581675 -0.0532360769 0 1.2293249722 -2.0598261789 2.1007489093 0 -0.9776587346 -2.2638003027 -0.249301451 0 0.1204237858 0.3197565773 1.6447663182 0 -0.7323668664 -1.5033797008 -1.3541986072 0 -0.2920983363 -3.6817411312 -1.772589764 0 -1.2892178289 -1.646608655 1.0325755193 0 2.7591785295 -1.1031937833 1.6684597838 0 -0.0545578107 -0.9374803828 1.5820102224 0 2.8614800736 -0.8850394963 0.1853118616 0 2.6716511707 0.3868337833 -0.3602702594 0 3.087285527 -1.9636877977 -0.6787515261 0 -0.8596695878 1.2390570633 1.2266488685 0 2.6835326001 0.5846687355 -1.7410416452 0 3.1032064861 -1.7864554053 -2.0574782796 0 -0.6913348562 -3.5504359494 -0.5149878759 0 -1.9699724555 1.56255822 2.0201466793 0 -0.6844586657 1.9452154099 0.0298160944 0 2.888005873 -0.5099843953 -2.5706616675 0 -2.8825954777 2.5427602333 1.641931791 0 -1.5873378971 2.9202204465 -0.3735083124 0 -2.6774022633 3.2093484803 0.441552403 0 -0.3275667212 -2.399060253 -2.2353153697 0 -1.6174689307 -2.432556104 1.7140543991 0 -2.1091981994 -0.9452390401 0.8909745722 0 3.5624704121 -1.7392574947 2.045002198 0 2.758930873 -0.1688337044 2.2255863143 0 2.4965266275 1.2314002239 0.294311039 0 3.2331738297 -2.9583290409 -0.2722335564 0 2.5212938881 1.570811661 -2.1572339133 0 3.2662414309 -2.6263587015 -2.7204591982 0 -0.7985378903 -4.3356979006 0.2163420168 0 0.1699234324 1.7095482727 -0.5910697986 0 -3.7325216151 2.7711572784 2.2705131857 0 -1.441039467 3.4462798837 -1.3079028964 0 -0.0588484514 -2.1233359472 -3.2428564211