Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF68 gas EM64L-G16RevC.01 23-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 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-2568308/Gau-17952.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568308/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF68/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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_trans CONF68 gas 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 1.7268 1.7274 1.7247 1.8146 1.7538 1.3354 1.4374 1.3421 1.2609 1.3883 1.3101 1.3068 1.3505 1.5164 1.0896 1.0906 1.5024 1.0924 1.089 1.3913 1.3892 1.3852 1.0831 1.3863 1.0826 1.3958 1.3948 1.3866 1.0812 1.3854 1.0814 1.0799 1.386 1.3819 1.0826 1.3836 1.0807 1.3869 1.0809 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.8337 121.448 109.7922 128.2757 123.6366 102.592 102.7073 110.7064 107.6902 110.0112 110.4068 110.1257 107.8266 112.9909 104.0016 109.3486 111.2247 111.2437 107.6713 120.239 113.3099 126.3948 121.3289 120.1448 118.5263 121.0235 120.1127 118.8479 121.1836 119.6965 119.1123 122.9807 119.0657 117.8297 119.4049 120.24 120.355 119.2716 120.3789 120.3469 110.0343 123.2967 126.6688 119.6558 118.8869 121.4569 121.4051 118.3984 120.1953 119.7248 119.6868 120.5876 119.2446 120.0391 120.7152 119.4352 120.2009 120.3628 119.4315 119.9496 120.6185 114.8649 121.7926 123.3415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -61.9953 177.2672 62.4869 -14.5652 162.878 -173.5475 -0.9056 106.7525 -14.0331 -131.3002 -64.4177 174.7968 57.5297 0.9983 -178.8693 172.9981 -6.8694 177.4424 0.3597 72.9216 -111.2164 0.5518 -179.0925 -0.605 179.257 0.0218 179.6599 -50.1297 127.126 69.0292 -113.7151 -172.0099 5.2458 -49.7926 130.2721 66.7416 -113.1937 -173.2341 6.8306 179.9727 1.4417 -0.0909 -178.6219 179.5873 -1.4194 -0.3498 178.6435 0.2893 -179.6306 178.8385 -1.0815 0.583 -179.9953 -178.416 1.0057 -3.6798 176.0971 -179.59 0.1869 -177.0685 2.5239 -0.9932 178.5991 -179.7169 -0.0519 0.203 179.868 179.2877 -0.3774 -0.1341 -179.7992 -179.6558 -0.0209 0.5657 -179.7994 1.0309 -179.3395 -178.5543 1.0754 179.6808 -0.5382 0.0484 179.8294 179.5343 -0.2456 -0.0947 -179.8746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2748.0805558536 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Berny optimization. local minimum Step number 27 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00341 0.00561 0.01247 0.01463 0.01699 0.01887 0.02136 0.02185 0.02214 0.02235 0.02254 0.02260 0.02263 0.02268 0.02273 0.02276 0.02279 0.02287 0.02291 0.02294 0.02306 0.02324 0.02372 0.02601 0.02675 0.02999 0.03659 0.03889 0.05083 0.05985 0.06441 0.06642 0.06737 0.07751 0.09839 0.11682 0.13212 0.14469 0.15733 0.15929 0.15971 0.15983 0.15994 0.16000 0.16003 0.16029 0.16048 0.19665 0.20685 0.21958 0.22244 0.22676 0.23032 0.23361 0.23777 0.24290 0.24398 0.24687 0.24825 0.24996 0.25011 0.25077 0.25552 0.26313 0.26787 0.28774 0.30362 0.31288 0.32276 0.32802 0.32977 0.34017 0.34523 0.34782 0.34909 0.35137 0.35668 0.35695 0.35722 0.35834 0.35873 0.35891 0.35905 0.36067 0.36438 0.37972 0.40726 0.43213 0.43284 0.43347 0.44469 0.46524 0.47307 0.47442 0.47663 0.47973 0.48111 0.48269 0.48437 0.48627 0.49562 0.53740 0.54980 0.61793 0.70318 0.80416 1.01158 -5.57874209e-08 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 3.32034 3.32477 3.31809 3.48717 3.35174 2.56653 2.75276 2.55894 2.39706 2.64831 2.49860 2.49373 2.57732 2.88882 2.05895 2.05807 2.85890 2.06644 2.05829 2.64168 2.63992 2.63078 2.04812 2.63123 2.04892 2.65162 2.65220 2.63002 2.04513 2.62973 2.04558 2.03918 2.63151 2.62360 2.04691 2.62551 2.04324 2.63218 2.04497 2.03924 1.75167 2.11685 1.91278 2.24700 2.15924 1.78848 1.79487 1.92288 1.87056 1.90793 1.93949 1.92342 1.89850 1.99335 1.79609 1.89724 1.94868 1.93026 1.89160 2.09892 1.97999 2.19918 2.13094 2.08308 2.06886 2.11381 2.09423 2.07425 2.11497 2.08979 2.07804 2.15563 2.06862 2.05568 2.07852 2.10212 2.10225 2.07761 2.10788 2.09732 1.92255 2.14475 2.21588 2.09326 2.06919 2.12074 2.11986 2.06345 2.09984 2.08684 2.08397 2.11225 2.07769 2.09686 2.10863 2.08038 2.10337 2.09940 2.08070 2.09070 2.11178 2.00600 2.12424 2.15293 -0.92608 -3.04147 1.23842 -0.34556 2.69403 -3.04245 -0.01349 1.78778 -0.32453 -2.37933 -1.21764 2.95324 0.89844 0.01331 -3.12745 3.03144 -0.10932 3.01775 -0.00811 1.35002 -1.88034 0.00979 -3.12489 -0.00674 3.13398 -0.00218 3.13237 -1.27037 1.76229 0.80018 -2.45035 2.90600 -0.34452 -0.73085 2.38348 1.29780 -1.87106 -2.87753 0.23679 3.09285 -0.00255 -0.02169 -3.11709 -3.11107 0.00027 0.00423 3.11557 0.01674 -3.09851 3.11267 -0.00258 0.01769 3.13005 -3.09385 0.01851 -0.07754 3.06571 -3.13098 0.01228 -3.08238 0.05038 -0.02443 3.10833 -3.11853 0.00594 -0.00328 3.12119 3.10161 -0.02289 -0.01093 -3.13543 -3.13576 0.00168 0.00419 -3.14156 0.01981 -3.13139 -3.11277 0.01921 3.13611 -0.00930 -0.00130 3.13647 3.13527 -0.00248 0.00327 -3.13449 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 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3.32474 3.31807 3.48718 3.35173 2.56653 2.75276 2.55894 2.39706 2.64831 2.49860 2.49372 2.57732 2.88881 2.05895 2.05807 2.85889 2.06644 2.05830 2.64168 2.63992 2.63077 2.04812 2.63123 2.04892 2.65163 2.65219 2.63003 2.04513 2.62973 2.04558 2.03918 2.63151 2.62360 2.04691 2.62552 2.04324 2.63218 2.04497 2.03924 1.75169 2.11683 1.91280 2.24700 2.15925 1.78845 1.79485 1.92287 1.87057 1.90793 1.93950 1.92343 1.89849 1.99336 1.79609 1.89723 1.94868 1.93027 1.89160 2.09894 1.97998 2.19917 2.13094 2.08308 2.06885 2.11381 2.09423 2.07425 2.11497 2.08978 2.07804 2.15563 2.06861 2.05568 2.07852 2.10212 2.10224 2.07762 2.10788 2.09732 1.92255 2.14475 2.21588 2.09327 2.06919 2.12073 2.11986 2.06345 2.09984 2.08684 2.08398 2.11224 2.07770 2.09685 2.10862 2.08038 2.10336 2.09940 2.08070 2.09071 2.11177 2.00603 2.12422 2.15291 -0.92606 -3.04146 1.23844 -0.34561 2.69407 -3.04230 -0.01327 1.78812 -0.32420 -2.37899 -1.21737 2.95350 0.89870 0.01327 -3.12753 3.03147 -0.10933 3.01786 -0.00810 1.34991 -1.88044 0.00945 -3.12489 -0.00689 3.13387 -0.00186 3.13235 -1.27053 1.76223 0.80003 -2.45040 2.90585 -0.34457 -0.73105 2.38329 1.29760 -1.87125 -2.87773 0.23661 3.09287 -0.00255 -0.02169 -3.11710 -3.11107 0.00026 0.00424 3.11557 0.01674 -3.09851 3.11267 -0.00258 0.01768 3.13005 -3.09385 0.01852 -0.07752 3.06572 -3.13097 0.01228 -3.08239 0.05038 -0.02444 3.10833 -3.11854 0.00594 -0.00328 3.12119 3.10162 -0.02289 -0.01093 -3.13543 -3.13577 0.00167 0.00419 -3.14155 0.01981 -3.13139 -3.11278 0.01921 3.13611 -0.00930 -0.00131 3.13647 3.13528 -0.00247 0.00327 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000915 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.176818e-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 1.757 1.7594 1.7559 1.8453 1.7737 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.3979 1.397 1.3921 1.0838 1.3924 1.0842 1.4032 1.4035 1.3917 1.0822 1.3916 1.0825 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.3634 121.2865 109.5941 128.7436 123.7155 102.4721 102.8384 110.1731 107.1755 109.3165 111.1245 110.2041 108.7759 114.2106 102.9085 108.704 111.6512 110.5957 108.3809 120.2593 113.4448 126.0036 122.0938 119.3515 118.5368 121.1123 119.9903 118.8457 121.1789 119.7359 119.063 123.5083 118.5229 117.7818 119.0902 120.4426 120.4498 119.0385 120.7727 120.1675 110.1541 122.885 126.9608 119.9349 118.5556 121.5094 121.4589 118.2272 120.312 119.5669 119.4029 121.0229 119.0429 120.1412 120.8155 119.1968 120.5142 120.2867 119.2153 119.7883 120.9961 114.9351 121.7099 123.3538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0603 -174.2637 70.956 -19.7992 154.3567 -174.3198 -0.7731 102.432 -18.594 -136.3254 -69.7656 169.2084 51.477 0.7627 -179.1896 173.689 -6.2634 172.9045 -0.4645 77.3506 -107.7357 0.5609 -179.0431 -0.386 179.5639 -0.125 179.4717 -72.7869 100.9718 45.8469 -140.3945 166.5016 -19.7397 -41.8744 136.5634 74.3586 -107.2037 -164.8704 13.5673 177.2075 -0.1463 -1.2425 -178.5963 -178.2511 0.0157 0.2424 178.5092 0.9594 -177.5314 178.3428 -0.148 1.0137 179.3389 -177.2645 1.0607 -4.443 175.6525 -179.3919 0.7036 -176.6071 2.8868 -1.3999 178.094 -178.6789 0.3403 -0.1882 178.831 177.7093 -1.3114 -0.6263 -179.647 -179.6659 0.0963 0.2399 -179.9979 1.1348 -179.4157 -178.3487 1.1008 179.686 -0.5329 -0.0745 179.7066 179.6379 -0.1419 0.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0504174247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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5.157638 6.396252 7.138058 3.845783 7.932256 4.464039 8.263385 4.168748 6.372730 9.136472 7.956082 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824102 0.1394646 0.1085359 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= 674 671 672 673 674 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2721.7952444726 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 -0.0497895480 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.9620250306 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 -0.0538386643 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.9297803965 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 -0.0516513434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.5638873730 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 -0.0504364062 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.7281112876 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 -0.0516441571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.9574608790 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 -0.0517869006 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2760.7423194803 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 -0.0526156995 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2783.5743794399 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 -0.0542276170 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.7975049158 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 -0.0529056642 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.0489518621 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 -0.0525551239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.6001208580 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 -0.0541406811 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.9036570893 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 -0.0532727046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.1853920379 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 -0.0528943817 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.9683219204 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 -0.0535631733 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.3552619697 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 -0.0536029309 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.1069915620 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 -0.0537247355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.4811877186 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 -0.0538257674 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.5216464230 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 -0.0538229688 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.5101668397 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 -0.0539530547 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2783.7947457874 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 -0.0541882788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.5692048426 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 -0.0543188507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.9619398708 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 -0.0543508306 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.6690933669 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 -0.0544833834 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.0938652756 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 -0.0543639867 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.5653812292 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 -0.0544017000 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1432048459 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 -0.0544474990 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-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 -2653.15130529256 -2653.30062001434 -0.149314721775 -2653.65744313990 -0.356823125565 -2653.72367422974 -0.066231089839 -2653.76817205384 -0.044497824104 -2653.76953517076 -0.001363116911 -2653.76983470694 -0.000299536180 -2653.76986386385 -0.000029156919 -2653.76986615346 -0.000002289609 -2653.76986666236 -0.000000508894 -2653.76986670006 -0.000000037700 -2653.76986670344 -0.000000003387 -2653.76986670370 -0.000000000255 -2653.76986670389 -0.000000000187 -2653.76986670371 0.000000000175 -2653.76986670335 0.000000000358 -2653.76986670400 -0.000000000648 -2653.76986670 17 2.647037550624e+03 -1.175707116288e+04 3.708233607118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.44913085e-01 1.28789421e-01 -7.87196891e-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 0.004410064 0.005742512 0.012912983 -0.002671604 -0.005271248 -0.013440131 0.007716118 -0.011842400 -0.004022030 0.000426950 0.011336187 0.005937725 0.003294959 -0.011324213 0.001511607 -0.006902630 -0.005600804 0.000767992 0.006962899 0.010091816 0.014522698 -0.004629483 0.006009479 -0.013761556 0.005177040 -0.005346539 0.004037357 -0.006566302 -0.002033274 0.003306893 0.002709556 0.004254171 0.001935170 -0.001860283 0.000493112 0.001678993 0.001078525 0.004919692 -0.000544878 -0.000749831 -0.003541080 0.003703583 0.000410477 -0.000316945 -0.002031232 0.000637208 0.004289225 -0.003499946 -0.001398417 -0.005214007 0.000933979 -0.003598321 -0.014762093 -0.007177911 -0.000275408 -0.003781387 -0.003826220 -0.004387955 0.000221956 -0.004088674 0.001573685 0.002259570 0.005892577 0.004038616 -0.001788514 0.003070781 -0.002261523 -0.001412983 -0.004997499 -0.003495239 0.005172239 0.001860731 0.000368877 0.017680765 -0.004124077 0.000063504 0.000535026 0.000451378 -0.000520708 -0.000676481 -0.000369565 -0.000082723 0.001259604 -0.000003490 0.000656667 -0.000680925 -0.000008525 0.000087145 0.000594585 0.000271794 0.000128603 -0.000521037 0.000954760 0.000003878 0.000196001 -0.001181203 -0.000245753 -0.000944387 -0.000703834 -0.000043332 -0.000201036 0.000629867 -0.000665062 0.000687714 -0.000108317 0.000424607 -0.000228994 0.000312320 0.000158647 -0.000890566 -0.000814119 0.000026550 0.000635261 0.000010020 0.017680765 0.004922373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77473135405 -2653.77496326469 -0.000231910642 -2653.77496112673 0.000002137962 -2653.77496665853 -0.000005531801 -2653.77496690304 -0.000000244507 -2653.77496698192 -0.000000078881 -2653.77496699039 -0.000000008472 -2653.77496699140 -0.000000001010 -2653.77496699143 -0.000000000033 -2653.77496699131 0.000000000126 -2653.77496699156 -0.000000000255 -2653.77496699121 0.000000000349 -2653.77496699 12 2.646279064159e+03 -1.183463082132e+04 3.747488032826e+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) PT181004.500S Sat Jul 24 02:39:00 2021 2.27710730e-02 -4.16512403e-01 -9.08078269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.774967 4.325E-9 8.689E-6 5.499481,-1.3972308,-4.1022501,-0.5799408,-2.5372121,1.3806501 C01 [X(C17H13Cl3N4S1)] -0.4219306 -0.095204 0.9008429 -0.000001441 -0.000002182 -0.000004931 -0.000000019 0.000003729 0.000006087 -0.000003172 0.000005514 0.000001665 0.000000408 -0.000007659 0.000003796 -0.000019381 0.000010375 -0.000002439 0.000005753 -0.000005527 -0.000009627 0.000045803 0.000005734 0.000000928 0.000035099 -0.000006473 -0.000006074 -0.000003788 0.000002743 0.000001463 0.000006167 0.000005474 0.000000513 -0.000009159 0.000005883 0.000001152 -0.000000774 -0.000002564 0.000002049 -0.000001743 0.000001537 -0.000003855 -0.000001413 -0.000000188 -0.000001085 -0.000004774 0.000004305 0.000006442 -0.000001314 0.000001776 0.000002552 0.000001446 0.000002029 0.000001123 -0.000004452 0.000003642 -0.000008475 0.000005075 0.000002566 0.000007170 -0.000001113 -0.000003094 -0.000002684 -0.000000530 -0.000005314 -0.000012230 -0.000002037 0.000001800 -0.000001335 -0.000002438 0.000003180 0.000000558 0.000007217 -0.000009810 -0.000005563 -0.000051580 -0.000016593 0.000020025 0.000000877 -0.000001153 0.000002123 0.000001547 0.000000594 -0.000000887 -0.000001561 -0.000001669 0.000000602 -0.000000442 -0.000000587 0.000001236 0.000000233 0.000000974 0.000000297 0.000000453 -0.000000260 -0.000000337 0.000001057 0.000000297 0.000000536 0.000000259 0.000000053 -0.000000644 -0.000003198 0.000000736 0.000000074 0.000001941 0.000000968 -0.000000892 -0.000000054 -0.000000728 -0.000000545 -0.000000337 0.000000588 -0.000000811 0.000001382 -0.000000693 0.000002023 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-CIBELES09 PAULAPLA Optimization imibenconazole_trans CONF68 gas 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_trans CONF68 gas 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_trans/gas/CONF68/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 1.757 1.7594 1.7559 1.8453 1.7737 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.3979 1.397 1.3921 1.0838 1.3924 1.0842 1.4032 1.4035 1.3917 1.0822 1.3916 1.0825 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.3634 121.2865 109.5941 128.7436 123.7155 102.4721 102.8384 110.1731 107.1755 109.3165 111.1245 110.2041 108.7759 114.2106 102.9085 108.704 111.6512 110.5957 108.3809 120.2593 113.4448 126.0036 122.0938 119.3515 118.5368 121.1123 119.9903 118.8457 121.1789 119.7359 119.063 123.5083 118.5229 117.7818 119.0902 120.4426 120.4498 119.0385 120.7727 120.1675 110.1541 122.885 126.9608 119.9349 118.5556 121.5094 121.4589 118.2272 120.312 119.5669 119.4029 121.0229 119.0429 120.1412 120.8155 119.1968 120.5142 120.2867 119.2153 119.7883 120.9961 114.9351 121.7099 123.3538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -53.0603 -174.2637 70.956 -19.7992 154.3567 -174.3198 -0.7731 102.432 -18.594 -136.3254 -69.7656 169.2084 51.477 0.7627 -179.1896 173.689 -6.2634 172.9045 -0.4645 77.3506 -107.7357 0.5609 -179.0431 -0.386 179.5639 -0.125 179.4717 -72.7869 100.9718 45.8469 -140.3945 166.5016 -19.7397 -41.8744 136.5634 74.3586 -107.2037 -164.8704 13.5673 177.2075 -0.1463 -1.2425 -178.5963 -178.2511 0.0157 0.2424 178.5092 0.9594 -177.5314 178.3428 -0.148 1.0137 179.3389 -177.2645 1.0607 -4.443 175.6525 -179.3919 0.7036 -176.6071 2.8868 -1.3999 178.094 -178.6789 0.3403 -0.1882 178.831 177.7093 -1.3114 -0.6263 -179.647 -179.6659 0.0963 0.2399 -179.9979 1.1348 -179.4157 -178.3487 1.1008 179.686 -0.5329 -0.0745 179.7066 179.6379 -0.1419 0.1871 -179.5928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00347 0.00446 0.00769 0.01093 0.01395 0.01654 0.01701 0.01711 0.01749 0.01800 0.01902 0.02128 0.02200 0.02219 0.02343 0.02426 0.02531 0.02556 0.02598 0.02677 0.02854 0.02928 0.02971 0.03053 0.03677 0.03887 0.04100 0.05091 0.05324 0.05782 0.06348 0.07140 0.07221 0.08149 0.08637 0.09138 0.10879 0.11272 0.11331 0.11613 0.11619 0.11642 0.11920 0.12206 0.12624 0.12658 0.13008 0.15162 0.15838 0.15961 0.16196 0.16994 0.17477 0.18065 0.18419 0.18741 0.19212 0.19363 0.19570 0.19984 0.21163 0.21476 0.22726 0.22836 0.23695 0.25333 0.25439 0.25619 0.25751 0.26959 0.28737 0.29412 0.31726 0.32789 0.33107 0.33279 0.34068 0.34431 0.34935 0.35530 0.35618 0.35947 0.36031 0.36163 0.36213 0.36433 0.36571 0.36973 0.37091 0.37765 0.40389 0.41185 0.41277 0.41855 0.42430 0.45020 0.45827 0.46154 0.46312 0.46359 0.47615 0.50563 0.50773 0.50848 0.60146 0.74887 0.89521 Angle between quadratic step and forces= 58.42 degrees. 1 2 0.00026314 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32034 3.32477 3.31809 3.48717 3.35174 2.56653 2.75276 2.55894 2.39706 2.64831 2.49860 2.49373 2.57732 2.88882 2.05895 2.05807 2.85890 2.06644 2.05829 2.64168 2.63992 2.63078 2.04812 2.63123 2.04892 2.65162 2.65220 2.63002 2.04513 2.62973 2.04558 2.03918 2.63151 2.62360 2.04691 2.62551 2.04324 2.63218 2.04497 2.03924 1.75167 2.11685 1.91278 2.24700 2.15924 1.78848 1.79487 1.92288 1.87056 1.90793 1.93949 1.92342 1.89850 1.99335 1.79609 1.89724 1.94868 1.93026 1.89160 2.09892 1.97999 2.19918 2.13094 2.08308 2.06886 2.11381 2.09423 2.07425 2.11497 2.08979 2.07804 2.15563 2.06862 2.05568 2.07852 2.10212 2.10225 2.07761 2.10788 2.09732 1.92255 2.14475 2.21588 2.09326 2.06919 2.12074 2.11986 2.06345 2.09984 2.08684 2.08397 2.11225 2.07769 2.09686 2.10863 2.08038 2.10337 2.09940 2.08070 2.09070 2.11178 2.00600 2.12424 2.15293 -0.92608 -3.04147 1.23842 -0.34556 2.69403 -3.04245 -0.01349 1.78778 -0.32453 -2.37933 -1.21764 2.95324 0.89844 0.01331 -3.12745 3.03144 -0.10932 3.01775 -0.00811 1.35002 -1.88034 0.00979 -3.12489 -0.00674 3.13398 -0.00218 3.13237 -1.27037 1.76229 0.80018 -2.45035 2.90600 -0.34452 -0.73085 2.38348 1.29780 -1.87106 -2.87753 0.23679 3.09285 -0.00255 -0.02169 -3.11709 -3.11107 0.00027 0.00423 3.11557 0.01674 -3.09851 3.11267 -0.00258 0.01769 3.13005 -3.09385 0.01851 -0.07754 3.06571 -3.13098 0.01228 -3.08238 0.05038 -0.02443 3.10833 -3.11853 0.00594 -0.00328 3.12119 3.10161 -0.02289 -0.01093 -3.13543 -3.13576 0.00168 0.00419 -3.14156 0.01981 -3.13139 -3.11277 0.01921 3.13611 -0.00930 -0.00130 3.13647 3.13527 -0.00248 0.00327 -3.13449 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 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0.00003 -0.00000 0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00008 0.00009 0.00025 0.00023 0.00022 0.00023 0.00005 0.00004 0.00005 -0.00006 -0.00005 0.00010 0.00012 0.00019 0.00017 -0.00027 -0.00027 -0.00036 -0.00001 -0.00014 -0.00016 0.00032 -0.00003 -0.00026 -0.00024 -0.00025 -0.00023 -0.00024 -0.00022 -0.00021 -0.00021 -0.00018 -0.00018 -0.00021 -0.00020 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 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 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00000 0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00008 0.00009 0.00025 0.00023 0.00022 0.00023 0.00005 0.00004 0.00005 -0.00006 -0.00005 0.00010 0.00012 0.00019 0.00017 -0.00027 -0.00027 -0.00036 -0.00001 -0.00014 -0.00016 0.00032 -0.00003 -0.00026 -0.00024 -0.00025 -0.00023 -0.00024 -0.00022 -0.00021 -0.00021 -0.00018 -0.00018 -0.00021 -0.00020 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00005 0.00001 0.00005 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 3.32032 3.32472 3.31805 3.48714 3.35170 2.56651 2.75276 2.55895 2.39706 2.64828 2.49859 2.49371 2.57732 2.88882 2.05895 2.05807 2.85890 2.06644 2.05830 2.64169 2.63991 2.63077 2.04812 2.63123 2.04892 2.65163 2.65221 2.63003 2.04513 2.62973 2.04558 2.03918 2.63151 2.62359 2.04691 2.62551 2.04324 2.63219 2.04497 2.03924 1.75170 2.11685 1.91280 2.24700 2.15928 1.78845 1.79486 1.92285 1.87058 1.90793 1.93951 1.92344 1.89849 1.99336 1.79611 1.89723 1.94868 1.93026 1.89159 2.09895 1.97997 2.19916 2.13094 2.08308 2.06885 2.11381 2.09422 2.07425 2.11497 2.08978 2.07804 2.15565 2.06861 2.05567 2.07853 2.10212 2.10223 2.07763 2.10787 2.09731 1.92255 2.14475 2.21589 2.09327 2.06918 2.12073 2.11987 2.06344 2.09984 2.08685 2.08398 2.11223 2.07771 2.09685 2.10862 2.08038 2.10336 2.09940 2.08071 2.09071 2.11176 2.00602 2.12422 2.15292 -0.92607 -3.04148 1.23842 -0.34550 2.69411 -3.04236 -0.01325 1.78801 -0.32430 -2.37909 -1.21759 2.95328 0.89849 0.01325 -3.12750 3.03155 -0.10920 3.01794 -0.00794 1.34975 -1.88061 0.00943 -3.12490 -0.00688 3.13382 -0.00186 3.13234 -1.27063 1.76205 0.79993 -2.45058 2.90576 -0.34474 -0.73106 2.38327 1.29762 -1.87124 -2.87774 0.23659 3.09286 -0.00254 -0.02168 -3.11708 -3.11107 0.00026 0.00423 3.11556 0.01674 -3.09850 3.11266 -0.00258 0.01768 3.13006 -3.09384 0.01853 -0.07749 3.06572 -3.13093 0.01228 -3.08239 0.05042 -0.02444 3.10836 -3.11856 0.00593 -0.00333 3.12117 3.10165 -0.02288 -0.01091 -3.13543 -3.13580 0.00165 0.00419 -3.14154 0.01981 -3.13139 -3.11281 0.01918 3.13610 -0.00931 -0.00132 3.13645 3.13528 -0.00247 0.00327 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001131 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.843283e-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 1.757 1.7594 1.7559 1.8453 1.7737 1.3581 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.3979 1.397 1.3921 1.0838 1.3924 1.0842 1.4032 1.4035 1.3917 1.0822 1.3916 1.0825 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.3634 121.2865 109.5941 128.7436 123.7155 102.4721 102.8384 110.1731 107.1755 109.3165 111.1245 110.2041 108.7759 114.2106 102.9085 108.704 111.6512 110.5957 108.3809 120.2593 113.4448 126.0036 122.0938 119.3515 118.5368 121.1123 119.9903 118.8457 121.1789 119.7359 119.063 123.5083 118.5229 117.7818 119.0902 120.4426 120.4498 119.0385 120.7727 120.1675 110.1541 122.885 126.9608 119.9349 118.5556 121.5094 121.4589 118.2272 120.312 119.5669 119.4029 121.0229 119.0429 120.1412 120.8155 119.1968 120.5142 120.2867 119.2153 119.7883 120.9961 114.9351 121.7099 123.3538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0603 -174.2637 70.956 -19.7992 154.3567 -174.3198 -0.7731 102.432 -18.594 -136.3254 -69.7656 169.2084 51.477 0.7627 -179.1896 173.689 -6.2634 172.9045 -0.4645 77.3506 -107.7357 0.5609 -179.0431 -0.386 179.5639 -0.125 179.4717 -72.7869 100.9718 45.8469 -140.3945 166.5016 -19.7397 -41.8744 136.5634 74.3586 -107.2037 -164.8704 13.5673 177.2075 -0.1463 -1.2425 -178.5963 -178.2511 0.0157 0.2424 178.5092 0.9594 -177.5314 178.3428 -0.148 1.0137 179.3389 -177.2645 1.0607 -4.443 175.6525 -179.3919 0.7036 -176.6071 2.8868 -1.3999 178.094 -178.6789 0.3403 -0.1882 178.831 177.7093 -1.3114 -0.6263 -179.647 -179.6659 0.0963 0.2399 -179.9979 1.1348 -179.4157 -178.3487 1.1008 179.686 -0.5329 -0.0745 179.7066 179.6379 -0.1419 0.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2787.1432048459 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 -0.0544474990 0.000000 8.703186 0.000000 5.420018 7.608288 0.000000 4.795127 7.009263 8.505795 0.000000 4.894366 6.518100 7.144711 3.269608 0.000000 3.075844 6.032612 5.954847 2.649972 3.341675 0.000000 5.990083 7.192286 8.469618 3.556213 1.358148 4.443876 0.000000 6.815109 5.541743 7.728962 4.802704 2.192362 4.853798 2.264691 0.000000 3.544069 7.140963 6.732180 2.764116 1.456697 2.495130 2.453850 3.608927 0.000000 5.574707 6.061627 8.618067 1.845332 4.487385 2.878713 4.917816 5.520338 4.149354 0.000000 3.394796 6.537801 6.789980 1.773665 2.448422 1.268468 3.369705 4.254549 1.528696 2.780054 0.000000 5.995739 4.550251 8.009279 2.825551 4.357335 2.953046 4.920010 4.866217 4.361565 1.512862 3.132021 0.000000 6.584063 4.021004 8.179264 3.215744 3.791404 3.558695 4.177134 3.755354 4.260972 2.547586 3.445837 1.397917 0.000000 6.228513 4.018984 7.569391 4.002468 5.344919 3.323702 6.095628 5.745326 5.249257 2.512408 3.956654 1.396984 2.402415 0.000000 2.741663 5.966524 4.556284 3.986820 3.713481 1.401427 5.011384 5.037211 2.945851 4.195469 2.355093 3.955104 4.383194 3.998796 0.000000 7.294588 2.729271 7.918796 4.531068 4.375616 4.333386 4.839534 3.715912 5.054152 3.827198 4.424099 2.429694 1.392146 2.784982 4.794030 0.000000 6.989356 2.726907 7.302294 5.129576 5.796157 4.155568 6.588464 5.742688 5.931274 3.804518 4.847945 2.429887 2.785904 1.392387 4.460862 2.422771 0.000000 5.527881 5.473125 6.653325 4.118256 1.354131 3.688154 2.216245 1.319624 2.534686 4.891855 3.184756 4.324652 3.516476 5.114599 3.762647 3.659329 5.237515 0.000000 1.757047 7.219799 4.012796 4.878142 4.445818 2.470645 5.741273 5.969801 3.433624 5.322079 3.199487 5.287889 5.751375 5.306949 1.403177 6.176971 5.780816 4.652006 0.000000 4.031202 4.843696 4.017779 4.829005 4.138221 2.410844 5.439589 4.849901 3.827961 4.712902 3.336324 4.007216 4.226511 3.770298 1.403482 4.218164 3.777496 3.701891 2.403020 0.000000 7.468562 1.759390 7.471689 5.327514 5.354324 4.577425 6.026519 4.818006 5.825374 4.303263 5.025793 2.791262 2.399796 2.399234 4.817296 1.391748 1.391594 4.567908 6.179172 3.988398 0.000000 2.713949 7.527235 2.719335 6.220477 5.368741 3.738770 6.700111 6.621796 4.542755 6.579770 4.502626 6.360384 6.733584 6.201050 2.439365 6.928257 6.427687 5.341425 1.392536 2.785714 6.771503 0.000000 4.539709 5.268269 2.730059 6.175691 5.102455 3.695214 6.428918 5.611351 4.839513 6.090956 4.594630 5.331797 5.472129 4.940025 2.435382 5.236416 4.693598 4.517852 2.782817 1.388347 4.835583 2.421501 0.000000 4.007047 6.658382 1.755857 6.758689 5.638109 4.199250 6.990839 6.448555 5.128634 6.892118 5.056115 6.365255 6.601956 6.035585 2.800438 6.515700 5.956986 5.268232 2.397491 2.398817 6.188790 1.389360 1.392891 0.000000 6.983003 6.626012 8.707959 4.451595 2.090076 5.161812 1.322202 1.363857 3.489373 5.481809 4.266570 5.156008 4.108598 6.264957 5.602874 4.440285 6.509099 2.097938 6.462436 5.715147 5.693096 7.283290 6.610738 7.334967 0.000000 3.806240 8.136565 7.590319 2.877181 2.060690 3.287241 2.511866 4.225821 1.089547 4.557859 2.173606 5.046815 4.979363 6.047042 3.866230 5.903763 6.847568 3.354757 4.146127 4.871193 6.764853 5.279181 5.859998 6.023436 3.766355 0.000000 2.952896 7.347520 5.837953 3.706978 2.087493 2.673633 3.238948 4.020821 1.089082 4.922731 2.161709 5.015477 4.967262 5.690116 2.590877 5.578375 6.251787 2.814027 2.722992 3.485341 6.180576 3.663486 4.254189 4.317359 4.134645 1.771178 0.000000 6.534218 6.579416 9.704760 2.345762 5.169883 3.950669 5.351298 6.059932 4.948685 1.093515 3.699008 2.169166 2.976069 3.164386 5.283191 4.273496 4.404036 5.616682 6.391498 5.775489 4.838402 7.665377 7.152961 7.981853 5.864473 5.209922 5.819775 0.000000 5.206204 6.499698 8.416942 2.425016 5.142895 2.812575 5.726118 6.356472 4.540950 1.089203 3.041773 2.152771 3.425825 2.601706 4.071535 4.569779 3.986372 5.574953 5.058744 4.701014 4.776975 6.309544 6.023858 6.708133 6.384932 4.942101 5.162518 1.770113 0.000000 6.725009 4.866265 8.718216 2.886530 3.306909 3.870686 3.378224 3.283019 3.947366 2.764815 3.385918 2.154872 1.083816 3.389303 4.794297 2.137430 3.869455 3.243026 6.077753 4.825051 3.377183 7.129836 6.080872 7.116540 3.318840 4.500889 4.802516 3.011974 3.793145 0.000000 6.086547 4.866055 7.671013 4.294622 6.021980 3.474110 6.825621 6.673879 5.686641 2.702774 4.264941 2.151676 3.388165 1.084244 4.148464 3.868802 2.140338 5.928125 5.304034 4.093412 3.378410 6.205416 5.203499 6.152092 7.138217 6.422303 6.065680 3.333983 2.343286 4.290851 0.000000 7.916484 2.871183 8.279994 5.138265 4.414343 5.079377 4.703494 3.223637 5.360465 4.697990 5.012253 3.409524 2.153148 3.866920 5.445321 1.082235 3.402813 3.526395 6.775920 4.811078 2.152865 7.451448 5.700318 6.972998 4.023596 6.177019 5.877152 5.070658 5.525834 2.463432 4.950469 0.000000 7.424804 2.862298 7.218490 6.059602 6.722782 4.819094 7.591704 6.665572 6.777598 4.668711 5.673449 3.412119 3.868337 2.157030 4.930107 3.401210 1.082473 6.115920 6.138025 4.123270 2.149944 6.622057 4.801889 6.035576 7.510104 7.721475 6.986199 5.265975 4.661758 4.951800 2.473034 4.293533 0.000000 5.205381 4.957774 5.660041 4.519302 2.141228 3.413269 3.242731 2.149008 2.863087 5.039068 3.288503 4.306388 3.661813 4.815571 3.143718 3.585891 4.782098 1.079087 4.044315 2.807598 4.187153 4.561906 3.489364 4.311008 3.156661 3.854840 2.825531 5.891056 5.574529 3.704025 5.584062 3.581272 5.536738 0.000000 4.881005 3.845401 4.878818 4.631829 4.107156 2.600355 5.287400 4.471116 4.069257 4.250693 3.425092 3.266614 3.369353 2.976149 2.140343 3.203457 2.803622 3.502126 3.379969 1.083178 2.905987 3.868613 2.149132 3.385494 5.394717 5.132892 3.987582 5.245094 4.383919 4.094853 3.508330 3.851011 3.262347 2.677677 0.000000 2.841222 8.587203 2.864652 6.986320 6.128568 4.615777 7.418151 7.480344 5.209496 7.457281 5.289962 7.353487 7.757234 7.211543 3.415423 7.994241 7.481441 6.204261 2.149489 3.866929 7.852013 1.081234 3.403510 2.153716 8.072770 5.801108 4.254604 8.529028 7.128001 8.105636 7.147120 8.502226 7.643901 5.480547 4.949760 0.000000 5.621810 4.743120 2.872082 6.924054 5.718064 4.560050 6.987176 5.840047 5.670762 6.688560 5.436129 5.730038 5.740826 5.211226 3.415386 5.241756 4.670688 4.914743 3.864960 2.150408 4.674330 3.400263 1.082151 2.152105 6.978304 6.724992 5.143634 7.707721 6.683005 6.421073 5.556484 5.613499 4.645525 3.842284 2.484567 4.296015 0.000000 8.001542 7.191695 9.730949 5.166165 3.130501 6.164598 2.100629 2.154758 4.475870 6.169159 5.225637 5.868561 4.734951 7.026674 6.667251 5.021812 7.243881 3.138720 7.535692 6.755237 6.341138 8.357981 7.642978 8.392253 1.079121 4.608520 5.157638 6.396252 7.138058 3.845783 7.932256 4.464039 8.263385 4.168748 6.372730 9.136472 7.956082 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824102 0.1394646 0.1085359 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-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 -2653.77496699162 -2653.77496699143 0.000000000184 -2653.77496699 2 2.646279064043e+03 -1.183463082134e+04 3.747488032960e+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 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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.96% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.79D+02 5.78D+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= 1.25D+02 1.42D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.46D+00 8.28D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 9.07D-03 6.84D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.35D-05 3.69D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.96D-08 2.00D-05. 67 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-10 9.21D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.48D-13 2.37D-08. 2 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 2.34D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.118 25.234 310.208 -4.305 26.914 227.227 434.898 45.086 519.754 -16.986 55.354 375.385 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT71089.900S Sat Jul 24 03:55:25 2021 2.27710887e-02 -4.16512349e-01 -9.08078094e-01 2.95118102e+02 2.52344152e+01 3.10208014e+02 -4.30489297e+00 2.69140381e+01 2.27227009e+02 -0.0009 0.0009 0.0020 1.0483 2.4594 4.1056 14.1663 21.0338 28.3112 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 14.0656 21.0104 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0.000005753 -0.000005527 -0.000009628 0.000045801 0.000005734 0.000000926 0.000035099 -0.000006475 -0.000006075 -0.000003789 0.000002743 0.000001461 0.000006169 0.000005474 0.000000507 -0.000009160 0.000005878 0.000001155 -0.000000778 -0.000002558 0.000002058 -0.000001740 0.000001540 -0.000003861 -0.000001411 -0.000000193 -0.000001086 -0.000004774 0.000004309 0.000006445 -0.000001317 0.000001771 0.000002545 0.000001446 0.000002028 0.000001119 -0.000004452 0.000003642 -0.000008476 0.000005077 0.000002566 0.000007172 -0.000001115 -0.000003094 -0.000002685 -0.000000527 -0.000005307 -0.000012226 -0.000002036 0.000001800 -0.000001333 -0.000002437 0.000003178 0.000000555 0.000007219 -0.000009811 -0.000005562 -0.000051578 -0.000016592 0.000020029 0.000000878 -0.000001152 0.000002124 0.000001547 0.000000593 -0.000000887 -0.000001561 -0.000001668 0.000000602 -0.000000441 -0.000000590 0.000001238 0.000000233 0.000000974 0.000000297 0.000000452 -0.000000262 -0.000000334 0.000001056 0.000000296 0.000000538 0.000000260 0.000000053 -0.000000643 -0.000003198 0.000000735 0.000000074 0.000001939 0.000000969 -0.000000893 -0.000000054 -0.000000728 -0.000000545 -0.000000338 0.000000588 -0.000000812 0.000001382 -0.000000694 0.000002023 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 24-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 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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF68 gas 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 2787.1432048459 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 -0.0544474990 0.000000 8.703186 0.000000 5.420018 7.608288 0.000000 4.795127 7.009263 8.505795 0.000000 4.894366 6.518100 7.144711 3.269608 0.000000 3.075844 6.032612 5.954847 2.649972 3.341675 0.000000 5.990083 7.192286 8.469618 3.556213 1.358148 4.443876 0.000000 6.815109 5.541743 7.728962 4.802704 2.192362 4.853798 2.264691 0.000000 3.544069 7.140963 6.732180 2.764116 1.456697 2.495130 2.453850 3.608927 0.000000 5.574707 6.061627 8.618067 1.845332 4.487385 2.878713 4.917816 5.520338 4.149354 0.000000 3.394796 6.537801 6.789980 1.773665 2.448422 1.268468 3.369705 4.254549 1.528696 2.780054 0.000000 5.995739 4.550251 8.009279 2.825551 4.357335 2.953046 4.920010 4.866217 4.361565 1.512862 3.132021 0.000000 6.584063 4.021004 8.179264 3.215744 3.791404 3.558695 4.177134 3.755354 4.260972 2.547586 3.445837 1.397917 0.000000 6.228513 4.018984 7.569391 4.002468 5.344919 3.323702 6.095628 5.745326 5.249257 2.512408 3.956654 1.396984 2.402415 0.000000 2.741663 5.966524 4.556284 3.986820 3.713481 1.401427 5.011384 5.037211 2.945851 4.195469 2.355093 3.955104 4.383194 3.998796 0.000000 7.294588 2.729271 7.918796 4.531068 4.375616 4.333386 4.839534 3.715912 5.054152 3.827198 4.424099 2.429694 1.392146 2.784982 4.794030 0.000000 6.989356 2.726907 7.302294 5.129576 5.796157 4.155568 6.588464 5.742688 5.931274 3.804518 4.847945 2.429887 2.785904 1.392387 4.460862 2.422771 0.000000 5.527881 5.473125 6.653325 4.118256 1.354131 3.688154 2.216245 1.319624 2.534686 4.891855 3.184756 4.324652 3.516476 5.114599 3.762647 3.659329 5.237515 0.000000 1.757047 7.219799 4.012796 4.878142 4.445818 2.470645 5.741273 5.969801 3.433624 5.322079 3.199487 5.287889 5.751375 5.306949 1.403177 6.176971 5.780816 4.652006 0.000000 4.031202 4.843696 4.017779 4.829005 4.138221 2.410844 5.439589 4.849901 3.827961 4.712902 3.336324 4.007216 4.226511 3.770298 1.403482 4.218164 3.777496 3.701891 2.403020 0.000000 7.468562 1.759390 7.471689 5.327514 5.354324 4.577425 6.026519 4.818006 5.825374 4.303263 5.025793 2.791262 2.399796 2.399234 4.817296 1.391748 1.391594 4.567908 6.179172 3.988398 0.000000 2.713949 7.527235 2.719335 6.220477 5.368741 3.738770 6.700111 6.621796 4.542755 6.579770 4.502626 6.360384 6.733584 6.201050 2.439365 6.928257 6.427687 5.341425 1.392536 2.785714 6.771503 0.000000 4.539709 5.268269 2.730059 6.175691 5.102455 3.695214 6.428918 5.611351 4.839513 6.090956 4.594630 5.331797 5.472129 4.940025 2.435382 5.236416 4.693598 4.517852 2.782817 1.388347 4.835583 2.421501 0.000000 4.007047 6.658382 1.755857 6.758689 5.638109 4.199250 6.990839 6.448555 5.128634 6.892118 5.056115 6.365255 6.601956 6.035585 2.800438 6.515700 5.956986 5.268232 2.397491 2.398817 6.188790 1.389360 1.392891 0.000000 6.983003 6.626012 8.707959 4.451595 2.090076 5.161812 1.322202 1.363857 3.489373 5.481809 4.266570 5.156008 4.108598 6.264957 5.602874 4.440285 6.509099 2.097938 6.462436 5.715147 5.693096 7.283290 6.610738 7.334967 0.000000 3.806240 8.136565 7.590319 2.877181 2.060690 3.287241 2.511866 4.225821 1.089547 4.557859 2.173606 5.046815 4.979363 6.047042 3.866230 5.903763 6.847568 3.354757 4.146127 4.871193 6.764853 5.279181 5.859998 6.023436 3.766355 0.000000 2.952896 7.347520 5.837953 3.706978 2.087493 2.673633 3.238948 4.020821 1.089082 4.922731 2.161709 5.015477 4.967262 5.690116 2.590877 5.578375 6.251787 2.814027 2.722992 3.485341 6.180576 3.663486 4.254189 4.317359 4.134645 1.771178 0.000000 6.534218 6.579416 9.704760 2.345762 5.169883 3.950669 5.351298 6.059932 4.948685 1.093515 3.699008 2.169166 2.976069 3.164386 5.283191 4.273496 4.404036 5.616682 6.391498 5.775489 4.838402 7.665377 7.152961 7.981853 5.864473 5.209922 5.819775 0.000000 5.206204 6.499698 8.416942 2.425016 5.142895 2.812575 5.726118 6.356472 4.540950 1.089203 3.041773 2.152771 3.425825 2.601706 4.071535 4.569779 3.986372 5.574953 5.058744 4.701014 4.776975 6.309544 6.023858 6.708133 6.384932 4.942101 5.162518 1.770113 0.000000 6.725009 4.866265 8.718216 2.886530 3.306909 3.870686 3.378224 3.283019 3.947366 2.764815 3.385918 2.154872 1.083816 3.389303 4.794297 2.137430 3.869455 3.243026 6.077753 4.825051 3.377183 7.129836 6.080872 7.116540 3.318840 4.500889 4.802516 3.011974 3.793145 0.000000 6.086547 4.866055 7.671013 4.294622 6.021980 3.474110 6.825621 6.673879 5.686641 2.702774 4.264941 2.151676 3.388165 1.084244 4.148464 3.868802 2.140338 5.928125 5.304034 4.093412 3.378410 6.205416 5.203499 6.152092 7.138217 6.422303 6.065680 3.333983 2.343286 4.290851 0.000000 7.916484 2.871183 8.279994 5.138265 4.414343 5.079377 4.703494 3.223637 5.360465 4.697990 5.012253 3.409524 2.153148 3.866920 5.445321 1.082235 3.402813 3.526395 6.775920 4.811078 2.152865 7.451448 5.700318 6.972998 4.023596 6.177019 5.877152 5.070658 5.525834 2.463432 4.950469 0.000000 7.424804 2.862298 7.218490 6.059602 6.722782 4.819094 7.591704 6.665572 6.777598 4.668711 5.673449 3.412119 3.868337 2.157030 4.930107 3.401210 1.082473 6.115920 6.138025 4.123270 2.149944 6.622057 4.801889 6.035576 7.510104 7.721475 6.986199 5.265975 4.661758 4.951800 2.473034 4.293533 0.000000 5.205381 4.957774 5.660041 4.519302 2.141228 3.413269 3.242731 2.149008 2.863087 5.039068 3.288503 4.306388 3.661813 4.815571 3.143718 3.585891 4.782098 1.079087 4.044315 2.807598 4.187153 4.561906 3.489364 4.311008 3.156661 3.854840 2.825531 5.891056 5.574529 3.704025 5.584062 3.581272 5.536738 0.000000 4.881005 3.845401 4.878818 4.631829 4.107156 2.600355 5.287400 4.471116 4.069257 4.250693 3.425092 3.266614 3.369353 2.976149 2.140343 3.203457 2.803622 3.502126 3.379969 1.083178 2.905987 3.868613 2.149132 3.385494 5.394717 5.132892 3.987582 5.245094 4.383919 4.094853 3.508330 3.851011 3.262347 2.677677 0.000000 2.841222 8.587203 2.864652 6.986320 6.128568 4.615777 7.418151 7.480344 5.209496 7.457281 5.289962 7.353487 7.757234 7.211543 3.415423 7.994241 7.481441 6.204261 2.149489 3.866929 7.852013 1.081234 3.403510 2.153716 8.072770 5.801108 4.254604 8.529028 7.128001 8.105636 7.147120 8.502226 7.643901 5.480547 4.949760 0.000000 5.621810 4.743120 2.872082 6.924054 5.718064 4.560050 6.987176 5.840047 5.670762 6.688560 5.436129 5.730038 5.740826 5.211226 3.415386 5.241756 4.670688 4.914743 3.864960 2.150408 4.674330 3.400263 1.082151 2.152105 6.978304 6.724992 5.143634 7.707721 6.683005 6.421073 5.556484 5.613499 4.645525 3.842284 2.484567 4.296015 0.000000 8.001542 7.191695 9.730949 5.166165 3.130501 6.164598 2.100629 2.154758 4.475870 6.169159 5.225637 5.868561 4.734951 7.026674 6.667251 5.021812 7.243881 3.138720 7.535692 6.755237 6.341138 8.357981 7.642978 8.392253 1.079121 4.608520 5.157638 6.396252 7.138058 3.845783 7.932256 4.464039 8.263385 4.168748 6.372730 9.136472 7.956082 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824102 0.1394646 0.1085359 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-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 -2653.77496699145 -2653.77496699132 0.000000000136 -2653.77496699 2 2.646279064060e+03 -1.183463082128e+04 3.747488032885e+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. PT805S Sat Jul 24 03:56:16 2021 GINC-CIBELES09 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=5.632e-10 Dipole=-0.4219305,-0.095204,0.9008428 Quadrupole=5.4994808,-1.3972306,-4.1022502,-0.5799412,-2.5372109,1.3806499 PG=C01 [X(C17H13Cl3N4S1)] 0 2.162543675 -1.1099021912 3.2536345501 0 -2.8968703036 -0.655214704 -3.8132628941 0 2.9986322065 -4.4848599766 -0.9041549734 0 -0.9493273958 2.3817136387 2.1962222009 0 1.4320894496 2.4326683475 -0.0435537317 0 -0.1533506645 -0.0553577224 1.5258076269 0 1.3711051491 3.7881651595 -0.1025031185 0 1.0297291088 2.8844108826 -2.1507993022 0 1.5583085664 1.7357359462 1.2293644068 0 -2.5414472679 1.5225998754 1.832453813 0 0.2079512509 1.1543848338 1.6482636149 0 -2.66586271 1.0228806418 0.4099368823 0 -2.248336369 1.7858199251 -0.684488393 0 -3.1838408113 -0.2531218883 0.1752460076 0 0.6531588519 -1.0551653119 0.9655177653 0 -2.3191421446 1.2831131854 -1.9807692171 0 -3.2816783452 -0.7651338866 -1.1158826206 0 1.2157002879 1.9143458524 -1.2757010571 0 1.7138446606 -1.6685571473 1.6493314556 0 0.3248076092 -1.5459019812 -0.307716157 0 -2.8339119487 0.0061561529 -2.1841285932 0 2.432183656 -2.7198522046 1.0854844172 0 1.0394631641 -2.5836231959 -0.8907341157 0 2.090507477 -3.1650648234 -0.185485531 0 1.1357865328 4.0079153402 -1.3849039651 0 1.9169681797 2.4609913148 1.9590777921 0 2.2965118807 0.9408097654 1.1332038972 0 -3.2891407146 2.2879987307 2.0580519324 0 -2.6652714695 0.7027560001 2.5387726376 0 -1.8217561884 2.7697603543 -0.527808852 0 -3.4909615678 -0.8710479398 1.0115645893 0 -1.9560980793 1.8675602268 -2.8161453969 0 -3.6742498404 -1.7588926357 -1.2893126731 0 1.2042215107 0.8531758427 -1.4711863559 0 -0.5127903193 -1.0985478647 -0.8288485083 0 3.2455950063 -3.1764534641 1.6322430462 0 0.7789525425 -2.9438381946 -1.8773598187 0 1.0438449594 5.0072565127 -1.7815972887 Gaussian 16 24-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 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_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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_trans CONF68 gas 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 2787.1432048459 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 -0.0544474990 0.000000 8.703186 0.000000 5.420018 7.608288 0.000000 4.795127 7.009263 8.505795 0.000000 4.894366 6.518100 7.144711 3.269608 0.000000 3.075844 6.032612 5.954847 2.649972 3.341675 0.000000 5.990083 7.192286 8.469618 3.556213 1.358148 4.443876 0.000000 6.815109 5.541743 7.728962 4.802704 2.192362 4.853798 2.264691 0.000000 3.544069 7.140963 6.732180 2.764116 1.456697 2.495130 2.453850 3.608927 0.000000 5.574707 6.061627 8.618067 1.845332 4.487385 2.878713 4.917816 5.520338 4.149354 0.000000 3.394796 6.537801 6.789980 1.773665 2.448422 1.268468 3.369705 4.254549 1.528696 2.780054 0.000000 5.995739 4.550251 8.009279 2.825551 4.357335 2.953046 4.920010 4.866217 4.361565 1.512862 3.132021 0.000000 6.584063 4.021004 8.179264 3.215744 3.791404 3.558695 4.177134 3.755354 4.260972 2.547586 3.445837 1.397917 0.000000 6.228513 4.018984 7.569391 4.002468 5.344919 3.323702 6.095628 5.745326 5.249257 2.512408 3.956654 1.396984 2.402415 0.000000 2.741663 5.966524 4.556284 3.986820 3.713481 1.401427 5.011384 5.037211 2.945851 4.195469 2.355093 3.955104 4.383194 3.998796 0.000000 7.294588 2.729271 7.918796 4.531068 4.375616 4.333386 4.839534 3.715912 5.054152 3.827198 4.424099 2.429694 1.392146 2.784982 4.794030 0.000000 6.989356 2.726907 7.302294 5.129576 5.796157 4.155568 6.588464 5.742688 5.931274 3.804518 4.847945 2.429887 2.785904 1.392387 4.460862 2.422771 0.000000 5.527881 5.473125 6.653325 4.118256 1.354131 3.688154 2.216245 1.319624 2.534686 4.891855 3.184756 4.324652 3.516476 5.114599 3.762647 3.659329 5.237515 0.000000 1.757047 7.219799 4.012796 4.878142 4.445818 2.470645 5.741273 5.969801 3.433624 5.322079 3.199487 5.287889 5.751375 5.306949 1.403177 6.176971 5.780816 4.652006 0.000000 4.031202 4.843696 4.017779 4.829005 4.138221 2.410844 5.439589 4.849901 3.827961 4.712902 3.336324 4.007216 4.226511 3.770298 1.403482 4.218164 3.777496 3.701891 2.403020 0.000000 7.468562 1.759390 7.471689 5.327514 5.354324 4.577425 6.026519 4.818006 5.825374 4.303263 5.025793 2.791262 2.399796 2.399234 4.817296 1.391748 1.391594 4.567908 6.179172 3.988398 0.000000 2.713949 7.527235 2.719335 6.220477 5.368741 3.738770 6.700111 6.621796 4.542755 6.579770 4.502626 6.360384 6.733584 6.201050 2.439365 6.928257 6.427687 5.341425 1.392536 2.785714 6.771503 0.000000 4.539709 5.268269 2.730059 6.175691 5.102455 3.695214 6.428918 5.611351 4.839513 6.090956 4.594630 5.331797 5.472129 4.940025 2.435382 5.236416 4.693598 4.517852 2.782817 1.388347 4.835583 2.421501 0.000000 4.007047 6.658382 1.755857 6.758689 5.638109 4.199250 6.990839 6.448555 5.128634 6.892118 5.056115 6.365255 6.601956 6.035585 2.800438 6.515700 5.956986 5.268232 2.397491 2.398817 6.188790 1.389360 1.392891 0.000000 6.983003 6.626012 8.707959 4.451595 2.090076 5.161812 1.322202 1.363857 3.489373 5.481809 4.266570 5.156008 4.108598 6.264957 5.602874 4.440285 6.509099 2.097938 6.462436 5.715147 5.693096 7.283290 6.610738 7.334967 0.000000 3.806240 8.136565 7.590319 2.877181 2.060690 3.287241 2.511866 4.225821 1.089547 4.557859 2.173606 5.046815 4.979363 6.047042 3.866230 5.903763 6.847568 3.354757 4.146127 4.871193 6.764853 5.279181 5.859998 6.023436 3.766355 0.000000 2.952896 7.347520 5.837953 3.706978 2.087493 2.673633 3.238948 4.020821 1.089082 4.922731 2.161709 5.015477 4.967262 5.690116 2.590877 5.578375 6.251787 2.814027 2.722992 3.485341 6.180576 3.663486 4.254189 4.317359 4.134645 1.771178 0.000000 6.534218 6.579416 9.704760 2.345762 5.169883 3.950669 5.351298 6.059932 4.948685 1.093515 3.699008 2.169166 2.976069 3.164386 5.283191 4.273496 4.404036 5.616682 6.391498 5.775489 4.838402 7.665377 7.152961 7.981853 5.864473 5.209922 5.819775 0.000000 5.206204 6.499698 8.416942 2.425016 5.142895 2.812575 5.726118 6.356472 4.540950 1.089203 3.041773 2.152771 3.425825 2.601706 4.071535 4.569779 3.986372 5.574953 5.058744 4.701014 4.776975 6.309544 6.023858 6.708133 6.384932 4.942101 5.162518 1.770113 0.000000 6.725009 4.866265 8.718216 2.886530 3.306909 3.870686 3.378224 3.283019 3.947366 2.764815 3.385918 2.154872 1.083816 3.389303 4.794297 2.137430 3.869455 3.243026 6.077753 4.825051 3.377183 7.129836 6.080872 7.116540 3.318840 4.500889 4.802516 3.011974 3.793145 0.000000 6.086547 4.866055 7.671013 4.294622 6.021980 3.474110 6.825621 6.673879 5.686641 2.702774 4.264941 2.151676 3.388165 1.084244 4.148464 3.868802 2.140338 5.928125 5.304034 4.093412 3.378410 6.205416 5.203499 6.152092 7.138217 6.422303 6.065680 3.333983 2.343286 4.290851 0.000000 7.916484 2.871183 8.279994 5.138265 4.414343 5.079377 4.703494 3.223637 5.360465 4.697990 5.012253 3.409524 2.153148 3.866920 5.445321 1.082235 3.402813 3.526395 6.775920 4.811078 2.152865 7.451448 5.700318 6.972998 4.023596 6.177019 5.877152 5.070658 5.525834 2.463432 4.950469 0.000000 7.424804 2.862298 7.218490 6.059602 6.722782 4.819094 7.591704 6.665572 6.777598 4.668711 5.673449 3.412119 3.868337 2.157030 4.930107 3.401210 1.082473 6.115920 6.138025 4.123270 2.149944 6.622057 4.801889 6.035576 7.510104 7.721475 6.986199 5.265975 4.661758 4.951800 2.473034 4.293533 0.000000 5.205381 4.957774 5.660041 4.519302 2.141228 3.413269 3.242731 2.149008 2.863087 5.039068 3.288503 4.306388 3.661813 4.815571 3.143718 3.585891 4.782098 1.079087 4.044315 2.807598 4.187153 4.561906 3.489364 4.311008 3.156661 3.854840 2.825531 5.891056 5.574529 3.704025 5.584062 3.581272 5.536738 0.000000 4.881005 3.845401 4.878818 4.631829 4.107156 2.600355 5.287400 4.471116 4.069257 4.250693 3.425092 3.266614 3.369353 2.976149 2.140343 3.203457 2.803622 3.502126 3.379969 1.083178 2.905987 3.868613 2.149132 3.385494 5.394717 5.132892 3.987582 5.245094 4.383919 4.094853 3.508330 3.851011 3.262347 2.677677 0.000000 2.841222 8.587203 2.864652 6.986320 6.128568 4.615777 7.418151 7.480344 5.209496 7.457281 5.289962 7.353487 7.757234 7.211543 3.415423 7.994241 7.481441 6.204261 2.149489 3.866929 7.852013 1.081234 3.403510 2.153716 8.072770 5.801108 4.254604 8.529028 7.128001 8.105636 7.147120 8.502226 7.643901 5.480547 4.949760 0.000000 5.621810 4.743120 2.872082 6.924054 5.718064 4.560050 6.987176 5.840047 5.670762 6.688560 5.436129 5.730038 5.740826 5.211226 3.415386 5.241756 4.670688 4.914743 3.864960 2.150408 4.674330 3.400263 1.082151 2.152105 6.978304 6.724992 5.143634 7.707721 6.683005 6.421073 5.556484 5.613499 4.645525 3.842284 2.484567 4.296015 0.000000 8.001542 7.191695 9.730949 5.166165 3.130501 6.164598 2.100629 2.154758 4.475870 6.169159 5.225637 5.868561 4.734951 7.026674 6.667251 5.021812 7.243881 3.138720 7.535692 6.755237 6.341138 8.357981 7.642978 8.392253 1.079121 4.608520 5.157638 6.396252 7.138058 3.845783 7.932256 4.464039 8.263385 4.168748 6.372730 9.136472 7.956082 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824102 0.1394646 0.1085359 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-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 -2653.77496699145 -2653.77496699142 0.000000000025 -2653.77496699 2 2.646279064060e+03 -1.183463082128e+04 3.747488032885e+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 3.9822 311.35 0.0446 0.000 105 106 0.67620 -2653.62862490 2 Singlet-A 4.5733 271.10 0.0274 0.000 101 106 0.13246 102 106 0.13193 105 107 0.63380 3 Singlet-A 4.6112 268.87 0.0202 0.000 103 106 0.16620 104 106 0.65950 4 Singlet-A 4.7163 262.88 0.1017 0.000 103 106 0.63540 104 106 -0.17822 105 109 0.14543 5 Singlet-A 4.9341 251.28 0.0142 0.000 102 106 0.12781 104 109 -0.14165 104 110 0.12194 105 108 0.53500 105 110 -0.29532 6 Singlet-A 5.0102 247.47 0.0117 0.000 102 106 0.13032 103 106 -0.13162 104 108 -0.15239 104 110 0.10774 105 108 -0.23418 105 109 0.50380 105 110 -0.23313 7 Singlet-A 5.0993 243.14 0.0231 0.000 101 106 0.31868 102 106 0.20567 104 107 0.48362 105 107 -0.17655 105 110 0.25014 8 Singlet-A 5.1136 242.46 0.0576 0.000 101 106 0.34247 102 106 -0.27192 104 107 -0.20575 104 110 -0.12786 105 108 0.26924 105 109 0.35323 9 Singlet-A 5.1604 240.26 0.0090 0.000 100 106 0.13779 101 106 -0.29516 103 107 0.48645 103 108 -0.19691 104 107 0.13721 104 110 -0.13357 105 109 0.18448 10 Singlet-A 5.1675 239.93 0.0227 0.000 102 106 0.36132 104 107 -0.34659 104 108 -0.13636 104 109 -0.10558 104 110 0.10836 105 110 0.37590 PT34082S Sat Jul 24 04:31:48 2021 GINC-CIBELES09 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=5.374e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 2.162543675 -1.1099021912 3.2536345501 0 -2.8968703036 -0.655214704 -3.8132628941 0 2.9986322065 -4.4848599766 -0.9041549734 0 -0.9493273958 2.3817136387 2.1962222009 0 1.4320894496 2.4326683475 -0.0435537317 0 -0.1533506645 -0.0553577224 1.5258076269 0 1.3711051491 3.7881651595 -0.1025031185 0 1.0297291088 2.8844108826 -2.1507993022 0 1.5583085664 1.7357359462 1.2293644068 0 -2.5414472679 1.5225998754 1.832453813 0 0.2079512509 1.1543848338 1.6482636149 0 -2.66586271 1.0228806418 0.4099368823 0 -2.248336369 1.7858199251 -0.684488393 0 -3.1838408113 -0.2531218883 0.1752460076 0 0.6531588519 -1.0551653119 0.9655177653 0 -2.3191421446 1.2831131854 -1.9807692171 0 -3.2816783452 -0.7651338866 -1.1158826206 0 1.2157002879 1.9143458524 -1.2757010571 0 1.7138446606 -1.6685571473 1.6493314556 0 0.3248076092 -1.5459019812 -0.307716157 0 -2.8339119487 0.0061561529 -2.1841285932 0 2.432183656 -2.7198522046 1.0854844172 0 1.0394631641 -2.5836231959 -0.8907341157 0 2.090507477 -3.1650648234 -0.185485531 0 1.1357865328 4.0079153402 -1.3849039651 0 1.9169681797 2.4609913148 1.9590777921 0 2.2965118807 0.9408097654 1.1332038972 0 -3.2891407146 2.2879987307 2.0580519324 0 -2.6652714695 0.7027560001 2.5387726376 0 -1.8217561884 2.7697603543 -0.527808852 0 -3.4909615678 -0.8710479398 1.0115645893 0 -1.9560980793 1.8675602268 -2.8161453969 0 -3.6742498404 -1.7588926357 -1.2893126731 0 1.2042215107 0.8531758427 -1.4711863559 0 -0.5127903193 -1.0985478647 -0.8288485083 0 3.2455950063 -3.1764534641 1.6322430462 0 0.7789525425 -2.9438381946 -1.8773598187 0 1.0438449594 5.0072565127 -1.7815972887 Gaussian 16 24-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 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_trans/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF68 gas 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 2787.1432048459 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 -0.0544474990 0.000000 8.703186 0.000000 5.420018 7.608288 0.000000 4.795127 7.009263 8.505795 0.000000 4.894366 6.518100 7.144711 3.269608 0.000000 3.075844 6.032612 5.954847 2.649972 3.341675 0.000000 5.990083 7.192286 8.469618 3.556213 1.358148 4.443876 0.000000 6.815109 5.541743 7.728962 4.802704 2.192362 4.853798 2.264691 0.000000 3.544069 7.140963 6.732180 2.764116 1.456697 2.495130 2.453850 3.608927 0.000000 5.574707 6.061627 8.618067 1.845332 4.487385 2.878713 4.917816 5.520338 4.149354 0.000000 3.394796 6.537801 6.789980 1.773665 2.448422 1.268468 3.369705 4.254549 1.528696 2.780054 0.000000 5.995739 4.550251 8.009279 2.825551 4.357335 2.953046 4.920010 4.866217 4.361565 1.512862 3.132021 0.000000 6.584063 4.021004 8.179264 3.215744 3.791404 3.558695 4.177134 3.755354 4.260972 2.547586 3.445837 1.397917 0.000000 6.228513 4.018984 7.569391 4.002468 5.344919 3.323702 6.095628 5.745326 5.249257 2.512408 3.956654 1.396984 2.402415 0.000000 2.741663 5.966524 4.556284 3.986820 3.713481 1.401427 5.011384 5.037211 2.945851 4.195469 2.355093 3.955104 4.383194 3.998796 0.000000 7.294588 2.729271 7.918796 4.531068 4.375616 4.333386 4.839534 3.715912 5.054152 3.827198 4.424099 2.429694 1.392146 2.784982 4.794030 0.000000 6.989356 2.726907 7.302294 5.129576 5.796157 4.155568 6.588464 5.742688 5.931274 3.804518 4.847945 2.429887 2.785904 1.392387 4.460862 2.422771 0.000000 5.527881 5.473125 6.653325 4.118256 1.354131 3.688154 2.216245 1.319624 2.534686 4.891855 3.184756 4.324652 3.516476 5.114599 3.762647 3.659329 5.237515 0.000000 1.757047 7.219799 4.012796 4.878142 4.445818 2.470645 5.741273 5.969801 3.433624 5.322079 3.199487 5.287889 5.751375 5.306949 1.403177 6.176971 5.780816 4.652006 0.000000 4.031202 4.843696 4.017779 4.829005 4.138221 2.410844 5.439589 4.849901 3.827961 4.712902 3.336324 4.007216 4.226511 3.770298 1.403482 4.218164 3.777496 3.701891 2.403020 0.000000 7.468562 1.759390 7.471689 5.327514 5.354324 4.577425 6.026519 4.818006 5.825374 4.303263 5.025793 2.791262 2.399796 2.399234 4.817296 1.391748 1.391594 4.567908 6.179172 3.988398 0.000000 2.713949 7.527235 2.719335 6.220477 5.368741 3.738770 6.700111 6.621796 4.542755 6.579770 4.502626 6.360384 6.733584 6.201050 2.439365 6.928257 6.427687 5.341425 1.392536 2.785714 6.771503 0.000000 4.539709 5.268269 2.730059 6.175691 5.102455 3.695214 6.428918 5.611351 4.839513 6.090956 4.594630 5.331797 5.472129 4.940025 2.435382 5.236416 4.693598 4.517852 2.782817 1.388347 4.835583 2.421501 0.000000 4.007047 6.658382 1.755857 6.758689 5.638109 4.199250 6.990839 6.448555 5.128634 6.892118 5.056115 6.365255 6.601956 6.035585 2.800438 6.515700 5.956986 5.268232 2.397491 2.398817 6.188790 1.389360 1.392891 0.000000 6.983003 6.626012 8.707959 4.451595 2.090076 5.161812 1.322202 1.363857 3.489373 5.481809 4.266570 5.156008 4.108598 6.264957 5.602874 4.440285 6.509099 2.097938 6.462436 5.715147 5.693096 7.283290 6.610738 7.334967 0.000000 3.806240 8.136565 7.590319 2.877181 2.060690 3.287241 2.511866 4.225821 1.089547 4.557859 2.173606 5.046815 4.979363 6.047042 3.866230 5.903763 6.847568 3.354757 4.146127 4.871193 6.764853 5.279181 5.859998 6.023436 3.766355 0.000000 2.952896 7.347520 5.837953 3.706978 2.087493 2.673633 3.238948 4.020821 1.089082 4.922731 2.161709 5.015477 4.967262 5.690116 2.590877 5.578375 6.251787 2.814027 2.722992 3.485341 6.180576 3.663486 4.254189 4.317359 4.134645 1.771178 0.000000 6.534218 6.579416 9.704760 2.345762 5.169883 3.950669 5.351298 6.059932 4.948685 1.093515 3.699008 2.169166 2.976069 3.164386 5.283191 4.273496 4.404036 5.616682 6.391498 5.775489 4.838402 7.665377 7.152961 7.981853 5.864473 5.209922 5.819775 0.000000 5.206204 6.499698 8.416942 2.425016 5.142895 2.812575 5.726118 6.356472 4.540950 1.089203 3.041773 2.152771 3.425825 2.601706 4.071535 4.569779 3.986372 5.574953 5.058744 4.701014 4.776975 6.309544 6.023858 6.708133 6.384932 4.942101 5.162518 1.770113 0.000000 6.725009 4.866265 8.718216 2.886530 3.306909 3.870686 3.378224 3.283019 3.947366 2.764815 3.385918 2.154872 1.083816 3.389303 4.794297 2.137430 3.869455 3.243026 6.077753 4.825051 3.377183 7.129836 6.080872 7.116540 3.318840 4.500889 4.802516 3.011974 3.793145 0.000000 6.086547 4.866055 7.671013 4.294622 6.021980 3.474110 6.825621 6.673879 5.686641 2.702774 4.264941 2.151676 3.388165 1.084244 4.148464 3.868802 2.140338 5.928125 5.304034 4.093412 3.378410 6.205416 5.203499 6.152092 7.138217 6.422303 6.065680 3.333983 2.343286 4.290851 0.000000 7.916484 2.871183 8.279994 5.138265 4.414343 5.079377 4.703494 3.223637 5.360465 4.697990 5.012253 3.409524 2.153148 3.866920 5.445321 1.082235 3.402813 3.526395 6.775920 4.811078 2.152865 7.451448 5.700318 6.972998 4.023596 6.177019 5.877152 5.070658 5.525834 2.463432 4.950469 0.000000 7.424804 2.862298 7.218490 6.059602 6.722782 4.819094 7.591704 6.665572 6.777598 4.668711 5.673449 3.412119 3.868337 2.157030 4.930107 3.401210 1.082473 6.115920 6.138025 4.123270 2.149944 6.622057 4.801889 6.035576 7.510104 7.721475 6.986199 5.265975 4.661758 4.951800 2.473034 4.293533 0.000000 5.205381 4.957774 5.660041 4.519302 2.141228 3.413269 3.242731 2.149008 2.863087 5.039068 3.288503 4.306388 3.661813 4.815571 3.143718 3.585891 4.782098 1.079087 4.044315 2.807598 4.187153 4.561906 3.489364 4.311008 3.156661 3.854840 2.825531 5.891056 5.574529 3.704025 5.584062 3.581272 5.536738 0.000000 4.881005 3.845401 4.878818 4.631829 4.107156 2.600355 5.287400 4.471116 4.069257 4.250693 3.425092 3.266614 3.369353 2.976149 2.140343 3.203457 2.803622 3.502126 3.379969 1.083178 2.905987 3.868613 2.149132 3.385494 5.394717 5.132892 3.987582 5.245094 4.383919 4.094853 3.508330 3.851011 3.262347 2.677677 0.000000 2.841222 8.587203 2.864652 6.986320 6.128568 4.615777 7.418151 7.480344 5.209496 7.457281 5.289962 7.353487 7.757234 7.211543 3.415423 7.994241 7.481441 6.204261 2.149489 3.866929 7.852013 1.081234 3.403510 2.153716 8.072770 5.801108 4.254604 8.529028 7.128001 8.105636 7.147120 8.502226 7.643901 5.480547 4.949760 0.000000 5.621810 4.743120 2.872082 6.924054 5.718064 4.560050 6.987176 5.840047 5.670762 6.688560 5.436129 5.730038 5.740826 5.211226 3.415386 5.241756 4.670688 4.914743 3.864960 2.150408 4.674330 3.400263 1.082151 2.152105 6.978304 6.724992 5.143634 7.707721 6.683005 6.421073 5.556484 5.613499 4.645525 3.842284 2.484567 4.296015 0.000000 8.001542 7.191695 9.730949 5.166165 3.130501 6.164598 2.100629 2.154758 4.475870 6.169159 5.225637 5.868561 4.734951 7.026674 6.667251 5.021812 7.243881 3.138720 7.535692 6.755237 6.341138 8.357981 7.642978 8.392253 1.079121 4.608520 5.157638 6.396252 7.138058 3.845783 7.932256 4.464039 8.263385 4.168748 6.372730 9.136472 7.956082 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824102 0.1394646 0.1085359 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= 1.09D-06 NBF= 1124 NBsUse= 1118 1.00D-06 EigRej= 9.92D-07 NBFU= 1118 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= 1254 1253 1254 1254 1254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77871389673 -2653.85862750821 -0.079913611479 -2653.85815241993 0.000475088271 -2653.85929458804 -0.001142168106 -2653.85932750205 -0.000032914012 -2653.85933552015 -0.000008018094 -2653.85933726971 -0.000001749560 -2653.85933733265 -0.000000062942 -2653.85933735481 -0.000000022163 -2653.85933735640 -0.000000001588 -2653.85933735652 -0.000000000119 -2653.85933735639 0.000000000128 -2653.85933735651 -0.000000000118 -2653.85933736 13 2.645911122554e+03 -1.183488566527e+04 3.748026448016e+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. PT30667.600S Sat Jul 24 05:03:46 2021 GINC-CIBELES09 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF68 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8593374 RMSD=4.385e-09 Dipole=-0.4478567,-0.0708176,0.8986312 Quadrupole=5.3929832,-1.4044371,-3.9885461,-0.5273685,-2.4977883,1.2841898 PG=C01 [X(C17H13Cl3N4S1)] 0 2.162543675 -1.1099021912 3.2536345501 0 -2.8968703036 -0.655214704 -3.8132628941 0 2.9986322065 -4.4848599766 -0.9041549734 0 -0.9493273958 2.3817136387 2.1962222009 0 1.4320894496 2.4326683475 -0.0435537317 0 -0.1533506645 -0.0553577224 1.5258076269 0 1.3711051491 3.7881651595 -0.1025031185 0 1.0297291088 2.8844108826 -2.1507993022 0 1.5583085664 1.7357359462 1.2293644068 0 -2.5414472679 1.5225998754 1.832453813 0 0.2079512509 1.1543848338 1.6482636149 0 -2.66586271 1.0228806418 0.4099368823 0 -2.248336369 1.7858199251 -0.684488393 0 -3.1838408113 -0.2531218883 0.1752460076 0 0.6531588519 -1.0551653119 0.9655177653 0 -2.3191421446 1.2831131854 -1.9807692171 0 -3.2816783452 -0.7651338866 -1.1158826206 0 1.2157002879 1.9143458524 -1.2757010571 0 1.7138446606 -1.6685571473 1.6493314556 0 0.3248076092 -1.5459019812 -0.307716157 0 -2.8339119487 0.0061561529 -2.1841285932 0 2.432183656 -2.7198522046 1.0854844172 0 1.0394631641 -2.5836231959 -0.8907341157 0 2.090507477 -3.1650648234 -0.185485531 0 1.1357865328 4.0079153402 -1.3849039651 0 1.9169681797 2.4609913148 1.9590777921 0 2.2965118807 0.9408097654 1.1332038972 0 -3.2891407146 2.2879987307 2.0580519324 0 -2.6652714695 0.7027560001 2.5387726376 0 -1.8217561884 2.7697603543 -0.527808852 0 -3.4909615678 -0.8710479398 1.0115645893 0 -1.9560980793 1.8675602268 -2.8161453969 0 -3.6742498404 -1.7588926357 -1.2893126731 0 1.2042215107 0.8531758427 -1.4711863559 0 -0.5127903193 -1.0985478647 -0.8288485083 0 3.2455950063 -3.1764534641 1.6322430462 0 0.7789525425 -2.9438381946 -1.8773598187 0 1.0438449594 5.0072565127 -1.7815972887