Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization imibenconazole_cis CONF13 gas EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2564625/Gau-12802.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564625/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF13/op #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_cis CONF13 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 1.7275 1.727 1.7266 1.8173 1.75 1.3361 1.4368 1.3429 1.2587 1.3917 1.3091 1.3059 1.3516 1.5192 1.0902 1.092 1.4997 1.0894 1.0916 1.3914 1.3896 1.384 1.0836 1.3865 1.0816 1.3936 1.3928 1.3869 1.0811 1.3847 1.0812 1.08 1.3841 1.3816 1.0819 1.3831 1.0805 1.386 1.0807 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0144 121.5205 109.7201 128.6722 124.2508 102.6496 102.7249 112.264 107.4786 109.8674 109.4114 110.206 107.4597 113.034 108.2217 104.3126 111.7928 111.2435 107.8391 120.5967 111.9885 127.4148 120.5514 120.8697 118.5763 121.1374 119.8527 119.0085 121.0007 119.6695 119.3271 122.42 119.4374 117.9904 119.2568 120.5155 120.2277 119.3697 120.3418 120.2884 110.0672 123.2904 126.642 119.6569 118.8801 121.4629 121.2804 118.6461 120.0659 119.6083 119.7331 120.6586 119.1347 120.1132 120.7464 119.3727 120.1546 120.4727 119.4186 119.8599 120.7215 114.8375 121.7812 123.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73.8117 -50.5684 -165.2035 1.7305 -178.2232 -176.9132 -0.0303 113.8256 -6.5337 -123.1651 -62.4152 177.2256 60.5941 0.1972 -179.6013 176.7934 -3.0051 178.7782 -1.2758 -76.5735 108.0038 -0.1454 -179.9867 -0.2636 179.5264 0.2609 -179.9007 137.2664 -42.6834 -103.5002 76.5499 14.4479 -165.502 65.3439 -115.2508 -172.2488 7.1565 -51.6245 127.7808 179.4047 -1.0177 -0.014 179.5636 -179.2569 1.3468 0.1599 -179.2363 -0.0218 -179.8978 -179.6029 0.5211 -0.2673 179.8861 179.131 -0.7156 3.4087 -176.5541 178.8944 -1.0684 177.8582 -3.1401 2.2335 -178.7647 179.8993 -0.0869 -0.2243 179.7894 -179.7567 0.2295 0.0899 -179.9238 179.5165 0.3827 -0.5204 -179.6541 -1.7871 178.2706 179.2251 -0.7171 -179.0748 1.006 0.0533 -179.8659 -179.7915 0.1274 0.1506 -179.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2769.3699010674 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= 1.23D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.37D-07 NBFU= 657 Berny optimization. local minimum Step number 48 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00422 0.00792 0.01019 0.01255 0.01583 0.01879 0.02029 0.02132 0.02230 0.02250 0.02257 0.02264 0.02269 0.02276 0.02279 0.02284 0.02288 0.02294 0.02303 0.02308 0.02338 0.02397 0.02459 0.02603 0.02675 0.02880 0.04039 0.04756 0.05376 0.06367 0.06418 0.06817 0.07893 0.08548 0.09674 0.11589 0.12725 0.14022 0.15358 0.15909 0.15940 0.15993 0.15999 0.16000 0.16003 0.16018 0.16046 0.17671 0.18615 0.21825 0.22179 0.22343 0.23030 0.23404 0.23563 0.23722 0.23817 0.24346 0.24517 0.24718 0.24999 0.25013 0.25148 0.25755 0.26325 0.29031 0.29640 0.31117 0.32402 0.32789 0.32835 0.33695 0.34625 0.34746 0.35032 0.35053 0.35572 0.35779 0.35835 0.35854 0.35895 0.35923 0.35951 0.36030 0.36343 0.39466 0.42625 0.43326 0.43337 0.43408 0.44353 0.46341 0.46554 0.47354 0.47666 0.48027 0.48260 0.48389 0.48670 0.48878 0.50875 0.51859 0.54647 0.57947 0.65810 0.67332 0.85934 -2.40268585e-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 3.32306 3.31884 3.31972 3.49524 3.34606 2.56552 2.75487 2.55806 2.39628 2.66099 2.49850 2.49452 2.57609 2.88583 2.05846 2.06400 2.84760 2.05770 2.06373 2.64443 2.63926 2.62874 2.05025 2.63268 2.04616 2.64674 2.64761 2.63292 2.04536 2.62793 2.04567 2.04072 2.63023 2.62161 2.04590 2.62405 2.04297 2.63096 2.04453 2.03895 1.75773 2.10799 1.91466 2.25962 2.12475 1.78775 1.79594 1.91472 1.86443 1.92457 1.92123 1.94148 1.89577 1.96421 1.88333 1.80566 1.95058 1.95332 1.89971 2.11072 1.98029 2.18967 2.10918 2.10340 2.07033 2.11387 2.08940 2.07979 2.11219 2.08644 2.08427 2.14408 2.07786 2.05932 2.07805 2.10974 2.09539 2.08021 2.10659 2.09631 1.92055 2.14889 2.21348 2.09381 2.06892 2.12044 2.11754 2.06690 2.09851 2.08518 2.08638 2.11163 2.07524 2.09777 2.11013 2.08011 2.10323 2.09983 2.08051 2.08930 2.11338 2.00587 2.12363 2.15367 1.14088 -1.01940 -3.03067 0.23135 -2.83819 -3.10297 -0.00323 2.33878 0.25674 -1.80024 -0.75177 -2.83381 1.39239 0.00149 -3.11679 3.09651 -0.02177 -3.05663 0.00380 -1.41532 1.79435 0.00403 3.14064 0.00091 3.11811 -0.00322 -3.13972 1.95201 -1.11370 -2.28436 0.93312 -0.18211 3.03537 1.10626 -2.00993 -3.05445 0.11255 -0.91855 2.24844 -3.10774 0.01682 0.00892 3.13348 3.11390 -0.00183 -0.00285 -3.11857 -0.00359 3.13567 -3.12823 0.01102 -0.00841 -3.13693 3.10735 -0.02117 0.05696 -3.09061 3.13116 -0.01641 3.10543 -0.05958 0.02860 -3.13641 3.13252 -0.00803 -0.00675 3.13588 -3.12660 0.01396 0.00200 -3.14063 3.13229 0.00065 -0.00342 -3.13505 -0.02066 3.11630 -3.13842 -0.00146 -3.12874 0.01196 0.00283 -3.13966 3.14056 -0.00014 0.00359 -3.13710 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 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2.88579 2.05847 2.06401 2.84761 2.05771 2.06372 2.64443 2.63926 2.62874 2.05025 2.63268 2.04616 2.64671 2.64761 2.63292 2.04535 2.62793 2.04566 2.04071 2.63024 2.62162 2.04590 2.62406 2.04297 2.63096 2.04452 2.03896 1.75762 2.10797 1.91463 2.25968 2.12466 1.78779 1.79596 1.91475 1.86440 1.92456 1.92126 1.94144 1.89579 1.96419 1.88324 1.80577 1.95054 1.95337 1.89972 2.11067 1.98030 2.18972 2.10921 2.10339 2.07032 2.11388 2.08940 2.07978 2.11220 2.08643 2.08427 2.14410 2.07781 2.05934 2.07805 2.10974 2.09540 2.08021 2.10658 2.09632 1.92056 2.14888 2.21348 2.09380 2.06894 2.12043 2.11753 2.06690 2.09852 2.08518 2.08638 2.11162 2.07524 2.09778 2.11012 2.08010 2.10323 2.09984 2.08050 2.08929 2.11339 2.00583 2.12366 2.15368 1.14096 -1.01919 -3.03047 0.23131 -2.83836 -3.10317 -0.00331 2.33865 0.25656 -1.80042 -0.75204 -2.83412 1.39208 0.00160 -3.11681 3.09674 -0.02167 -3.05652 0.00405 -1.41570 1.79397 0.00406 3.14065 0.00082 3.11816 -0.00318 -3.13967 1.95186 -1.11398 -2.28450 0.93284 -0.18224 3.03510 1.10602 -2.01029 -3.05485 0.11202 -0.91895 2.24792 -3.10790 0.01663 0.00888 3.13341 3.11403 -0.00164 -0.00283 -3.11851 -0.00357 3.13568 -3.12820 0.01105 -0.00837 -3.13690 3.10734 -0.02119 0.05708 -3.09049 3.13127 -0.01629 3.10535 -0.05966 0.02852 -3.13649 3.13255 -0.00799 -0.00672 3.13593 -3.12666 0.01388 0.00195 -3.14070 3.13223 0.00060 -0.00347 -3.13510 -0.02067 3.11631 -3.13843 -0.00145 -3.12882 0.01192 0.00274 -3.13971 3.14067 -0.00006 0.00369 -3.13705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001311 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.063789e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7585 1.7563 1.7567 1.8496 1.7707 1.3576 1.4578 1.3537 1.2681 1.4081 1.3221 1.32 1.3632 1.5271 1.0893 1.0922 1.5069 1.0889 1.0921 1.3994 1.3966 1.3911 1.0849 1.3932 1.0828 1.4006 1.4011 1.3933 1.0824 1.3906 1.0825 1.0799 1.3919 1.3873 1.0826 1.3886 1.0811 1.3922 1.0819 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.7105 120.7789 109.7019 129.4667 121.7392 102.4308 102.8999 109.7051 106.8242 110.2695 110.0786 111.2388 108.6198 112.541 107.9071 103.4566 111.7598 111.9172 108.8457 120.9351 113.4625 125.4587 120.8469 120.5161 118.6214 121.1161 119.7138 119.1631 121.0197 119.5443 119.4196 122.8467 119.0524 117.9905 119.0633 120.8793 120.0572 119.1872 120.6986 120.1099 110.0392 123.1222 126.8233 119.9665 118.5405 121.4921 121.3262 118.4245 120.2356 119.4721 119.5406 120.9872 118.9027 120.1934 120.9015 119.1816 120.5064 120.3115 119.2042 119.7079 121.0879 114.9278 121.6752 123.3964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 65.3675 -58.4072 -173.6443 13.2553 -162.6161 -177.7872 -0.185 134.0024 14.7099 -103.1464 -43.0731 -162.3656 79.7782 0.0856 -178.5787 177.417 -1.2474 -175.1319 0.2174 -81.092 102.8084 0.2311 179.9451 0.0521 178.6547 -0.1842 -179.8927 111.8419 -63.8101 -130.884 53.4641 -10.4342 173.9139 63.3842 -115.1603 -175.0068 6.4486 -52.6291 128.8263 -178.0603 0.9635 0.5113 179.5351 178.4135 -0.1046 -0.163 -178.6811 -0.2056 179.6605 -179.2347 0.6314 -0.4821 -179.7328 178.0378 -1.2129 3.2634 -177.0787 179.4021 -0.9399 177.9278 -3.4136 1.6385 -179.703 179.4802 -0.4603 -0.387 179.6725 -179.1408 0.7997 0.1144 -179.9451 179.4668 0.0373 -0.1959 -179.6253 -1.1837 178.5507 -179.8182 -0.0837 -179.2634 0.6853 0.1619 -179.8894 179.9406 -0.0078 0.2057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524517248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.413414 2.156861 3.869825 6.553946 1.082356 3.400330 4.669804 7.944754 6.126560 2.150201 8.810861 7.193710 8.467101 6.441686 7.355069 6.537590 5.550167 4.895529 2.475352 4.952344 0.000000 7.157145 2.861411 7.153436 5.847943 6.046734 4.549112 6.771525 5.691053 6.421704 4.677409 5.371390 3.410612 3.867615 2.156986 4.683055 3.401266 1.082520 5.351530 5.903739 3.935472 2.148518 6.440312 4.688003 5.908390 6.528823 6.992955 7.199097 4.701220 5.408195 4.952495 2.477781 4.289889 0.000000 5.959354 4.983950 7.348403 3.341122 2.143868 3.405540 3.244966 2.148828 2.878965 3.982965 2.890494 3.384705 3.077141 3.891583 3.896064 3.343498 4.115651 1.079901 5.088397 3.774221 3.851171 5.956615 4.860452 5.843149 3.157524 3.856154 3.193271 4.672880 4.724370 3.271388 4.552434 3.720255 4.899953 0.000000 4.880469 4.622126 4.875960 4.644941 3.349423 2.615898 3.818811 3.360257 3.918803 4.476354 3.371221 3.705008 4.279536 3.006966 2.139883 4.280987 3.002916 3.051616 3.378647 1.082643 3.683806 3.868347 2.146940 3.383083 3.765502 4.289721 4.885312 4.495869 5.525637 5.108596 3.077671 5.108353 3.096433 3.182354 0.000000 2.842050 9.519556 2.865704 6.953963 5.342404 4.612661 4.938900 6.511719 5.170609 7.416542 5.273498 7.579096 8.551997 7.053780 3.412539 9.002064 7.587108 6.270067 2.149313 3.866833 8.545263 1.081093 3.403519 2.153800 5.719091 4.372115 6.115705 6.892426 8.435779 9.130786 6.442553 9.866952 7.465660 6.920531 4.949415 0.000000 5.620530 5.982993 2.870551 6.917514 4.713813 4.569261 4.424103 4.319255 5.498853 6.878657 5.376965 6.158538 6.699696 5.277797 3.410813 6.476980 4.984204 4.651102 3.862233 2.149186 5.639760 3.399760 1.081917 2.151590 4.148005 5.471768 6.540206 6.736497 7.949026 7.538293 5.130578 7.179982 4.607036 5.187619 2.481692 4.295742 0.000000 6.578951 7.293493 5.414704 6.761437 3.129258 5.602171 2.100102 2.154465 4.473199 7.658075 5.426987 7.135989 7.094665 7.059345 4.928653 6.978056 6.948358 3.139416 5.353565 4.369589 6.896001 5.285442 4.260940 4.748283 1.078968 4.573685 5.020725 7.980112 8.583934 7.429941 7.355896 7.239521 7.184736 4.169265 4.455343 5.964507 4.262704 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109918 0.1250218 0.1043031 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= 671 669 670 670 671 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 2720.1678343981 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 -0.0494195750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.9107365191 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 -0.0541221437 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.4179500227 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 -0.0527176591 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2752.8973177129 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 -0.0505130358 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.7126429846 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 -0.0522552233 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.2952905585 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 -0.0506555915 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.7770971995 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 -0.0517969727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.4762485235 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 -0.0514385229 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.0750457428 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 -0.0514636555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.2913310995 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 -0.0518381561 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2749.7939120130 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 -0.0520886444 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2751.0510976575 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 -0.0521123012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2754.0008645416 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 -0.0521793089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2755.5953035437 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 -0.0522363750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.0111622504 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 -0.0522773544 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.2552421291 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 -0.0523091492 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2759.9505290602 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 -0.0523708092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.5595659364 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 -0.0525846633 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2738.0835585215 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 -0.0514373041 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2812.3241031585 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 -0.0559752347 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.8651073679 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 -0.0538032241 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2815.5027436781 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 -0.0564689608 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.3059658408 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 -0.0532169844 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.1824666283 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 -0.0537567881 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2802.1458494118 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 -0.0551619046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2761.3270185069 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 -0.0518300141 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.8420047835 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 -0.0533043197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.8389841517 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 -0.0536107673 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2779.0023484753 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 -0.0537354671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.5462714823 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 -0.0535991314 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.9515769473 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 -0.0536101208 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.7787012806 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 -0.0514556005 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.2400764508 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 -0.0530329392 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.1652367232 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 -0.0535669689 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.0441585150 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 -0.0531128314 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.0225847539 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 -0.0530211861 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.6605606939 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 -0.0535280063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.7279052022 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 -0.0535508090 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.5093767457 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 -0.0536167325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2791.9630468006 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 -0.0542749295 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.1879558904 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 -0.0537632613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.0504292819 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 -0.0536308425 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.3405676725 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 -0.0536796637 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.8185646110 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 -0.0537237944 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.6897852366 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 -0.0537118713 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.7706155132 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 -0.0537193521 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.8444282262 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 -0.0537284094 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= 1.50D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.96D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13538443230 -2653.27521249603 -0.139828063728 -2653.66514749857 -0.389935002544 -2653.72242820247 -0.057280703903 -2653.76877198396 -0.046343781491 -2653.77039066377 -0.001618679809 -2653.77082364133 -0.000432977557 -2653.77085505412 -0.000031412790 -2653.77085913574 -0.000004081619 -2653.77085974150 -0.000000605757 -2653.77085979508 -0.000000053588 -2653.77085979786 -0.000000002779 -2653.77085979852 -0.000000000653 -2653.77085979863 -0.000000000109 -2653.77085979861 0.000000000013 -2653.77085979870 -0.000000000085 -2653.77085979874 -0.000000000038 -2653.77085980 17 2.647035755226e+03 -1.180024559211e+04 3.730121527747e+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. 9.52020093e-01 -1.27887125e+00 -2.65311023e-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 -0.001836138 -0.011339843 -0.008999417 0.005328529 0.011003934 0.008024262 -0.011139593 0.009280478 0.000199431 0.002520358 -0.012064408 0.002340399 0.008752936 -0.007295339 -0.001269534 0.005455833 0.006065850 -0.003906421 -0.014778574 -0.004136214 -0.011246469 -0.000900964 0.010190795 0.011470606 0.000272924 -0.008172239 -0.002950528 0.004256648 0.001399738 -0.006277807 -0.001156087 -0.004706366 0.001943869 0.000473495 -0.000845989 -0.002220110 0.001783393 -0.004488653 0.001593140 -0.002948604 0.001668099 -0.004149606 -0.000095861 0.001908127 0.000785565 0.003152726 -0.002237925 0.004025103 -0.001989371 0.004500710 -0.002502798 0.015784132 -0.002886720 0.005286213 -0.000907322 0.004949914 0.001880974 0.004062281 0.002986426 0.002550134 -0.002451616 -0.004705934 -0.003199888 -0.004243158 -0.000546774 -0.003262892 0.001805975 0.003939387 0.003566768 0.004920421 -0.004290568 -0.000222361 -0.014716481 0.009090645 0.005136566 -0.000689452 0.000919568 -0.000735430 0.000365901 -0.000184204 0.000712213 -0.000965648 0.000331838 0.000280576 0.000543420 -0.000953771 0.000475484 0.000140327 -0.001063596 0.000060443 -0.000842828 -0.000138514 -0.000506347 0.000734989 0.000298304 0.000933070 0.000002307 0.001188623 0.000201110 0.000126840 -0.000281677 -0.000655155 0.000595905 -0.000393496 0.000505366 -0.000470784 -0.000210142 -0.000266292 -0.000483952 0.000901757 0.000479060 -0.000462908 0.000318178 -0.000079300 0.015784132 0.004885833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77533583049 -2653.77534552073 -0.000009690248 -2653.77534548164 0.000000039094 -2653.77534564504 -0.000000163399 -2653.77534565583 -0.000000010788 -2653.77534565692 -0.000000001097 -2653.77534565677 0.000000000153 -2653.77534565725 -0.000000000482 -2653.77534565701 0.000000000245 -2653.77534565692 0.000000000085 -2653.77534566 10 2.646282071316e+03 -1.182632944891e+04 3.743481332118e+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) PT552152.600S Thu Jul 22 11:30:58 2021 8.42908314e-01 -1.30648336e+00 -4.64676318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7753457 7.174E-9 6.915E-6 0.0904547,4.5068136,-4.5972683,-4.6916678,-2.3858531,-1.9219257 C01 [X(C17H13Cl3N4S1)] 1.0460512 -1.0558447 -0.6513725 -0.000000135 -0.000000182 -0.000003170 -0.000000931 -0.000003753 -0.000001840 0.000001300 0.000000110 -0.000000797 -0.000002144 0.000007530 -0.000004834 -0.000001367 -0.000020694 0.000005824 -0.000012177 0.000010044 -0.000003273 0.000016021 0.000006252 -0.000005281 -0.000012244 -0.000010195 0.000009721 -0.000003386 -0.000005743 -0.000006227 0.000002535 -0.000008109 0.000009717 0.000007563 0.000001486 0.000006930 -0.000010423 -0.000000235 -0.000002170 0.000001430 0.000000848 0.000003730 0.000002708 -0.000002408 -0.000002545 0.000031732 -0.000007265 0.000002299 0.000002143 -0.000004408 0.000001162 -0.000005442 0.000000619 0.000000989 0.000008445 0.000016459 -0.000026766 -0.000015009 0.000000793 0.000002318 0.000002203 -0.000002119 -0.000008565 0.000004488 0.000008179 0.000003376 0.000000059 -0.000008665 -0.000003981 -0.000007493 0.000002548 0.000004438 0.000000286 0.000007709 0.000005175 -0.000005921 0.000014267 0.000013004 -0.000002807 0.000000694 0.000000381 0.000003080 -0.000002127 -0.000002830 -0.000005684 0.000001668 0.000000375 0.000000494 -0.000001117 -0.000006527 0.000000503 -0.000000078 -0.000000023 0.000001272 0.000000544 0.000000309 -0.000000983 -0.000000627 0.000000953 0.000000922 0.000000534 0.000000240 -0.000001089 -0.000002939 0.000005558 -0.000000208 -0.000001074 0.000003131 0.000000518 0.000000794 -0.000000566 0.000001391 0.000000775 -0.000000304 -0.000001648 -0.000000115 0.000000069 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-DEPAZ09 PAULAPLA Optimization imibenconazole_cis CONF13 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_cis CONF13 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_cis/gas/CONF13/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 1.7585 1.7563 1.7567 1.8496 1.7707 1.3576 1.4578 1.3537 1.2681 1.4081 1.3221 1.32 1.3632 1.5271 1.0893 1.0922 1.5069 1.0889 1.0921 1.3994 1.3966 1.3911 1.0849 1.3932 1.0828 1.4006 1.4011 1.3933 1.0824 1.3906 1.0825 1.0799 1.3919 1.3873 1.0826 1.3886 1.0811 1.3922 1.0819 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.7105 120.7789 109.7019 129.4667 121.7392 102.4308 102.8999 109.7051 106.8242 110.2695 110.0786 111.2388 108.6198 112.541 107.9071 103.4566 111.7598 111.9172 108.8457 120.9351 113.4625 125.4587 120.8469 120.5161 118.6214 121.1161 119.7138 119.1631 121.0197 119.5443 119.4196 122.8467 119.0524 117.9905 119.0633 120.8793 120.0572 119.1872 120.6986 120.1099 110.0392 123.1222 126.8233 119.9665 118.5405 121.4921 121.3262 118.4245 120.2356 119.4721 119.5406 120.9872 118.9027 120.1934 120.9015 119.1816 120.5064 120.3115 119.2042 119.7079 121.0879 114.9278 121.6752 123.3964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 65.3675 -58.4072 -173.6443 13.2553 -162.6161 -177.7872 -0.185 134.0024 14.7099 -103.1464 -43.0731 -162.3656 79.7782 0.0856 -178.5787 177.417 -1.2474 -175.1319 0.2174 -81.092 102.8084 0.2311 179.9451 0.0521 178.6547 -0.1842 -179.8927 111.8419 -63.8101 -130.884 53.4641 -10.4342 173.9139 63.3842 -115.1603 -175.0068 6.4486 -52.6291 128.8263 -178.0603 0.9635 0.5113 179.5351 178.4135 -0.1046 -0.163 -178.6811 -0.2056 179.6605 -179.2347 0.6314 -0.4821 -179.7328 178.0378 -1.2129 3.2634 -177.0787 179.4021 -0.9399 177.9278 -3.4136 1.6385 -179.703 179.4802 -0.4603 -0.387 179.6725 -179.1408 0.7997 0.1144 -179.9451 179.4668 0.0373 -0.1959 -179.6253 -1.1837 178.5507 -179.8182 -0.0837 -179.2634 0.6853 0.1619 -179.8894 179.9406 -0.0078 0.2057 -179.7428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00120 0.00364 0.00597 0.00792 0.00971 0.01479 0.01572 0.01691 0.01725 0.01734 0.01769 0.01817 0.02037 0.02207 0.02224 0.02370 0.02435 0.02456 0.02552 0.02567 0.02597 0.02680 0.02852 0.02907 0.02977 0.03099 0.03674 0.04394 0.05054 0.05102 0.05609 0.05964 0.07213 0.07328 0.07581 0.08447 0.09027 0.10917 0.11269 0.11317 0.11592 0.11603 0.11662 0.11877 0.12187 0.12439 0.12716 0.13134 0.15151 0.15808 0.16043 0.16179 0.16419 0.17587 0.18109 0.18287 0.18413 0.19198 0.19276 0.19410 0.19809 0.20609 0.20680 0.22301 0.23176 0.23263 0.24556 0.25240 0.25611 0.25681 0.25764 0.27331 0.29267 0.31658 0.32000 0.32510 0.33452 0.33628 0.34527 0.34936 0.35420 0.35579 0.35918 0.36029 0.36166 0.36209 0.36390 0.36476 0.36761 0.36955 0.37692 0.40638 0.41143 0.41196 0.41983 0.42118 0.45239 0.45715 0.46285 0.46353 0.46380 0.47963 0.50561 0.50821 0.50992 0.60153 0.64986 0.77670 Angle between quadratic step and forces= 72.24 degrees. 1 2 0.00050024 0.00000009 0.00000005 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 3.32306 3.31884 3.31972 3.49524 3.34606 2.56552 2.75487 2.55806 2.39628 2.66099 2.49850 2.49452 2.57609 2.88583 2.05846 2.06400 2.84760 2.05770 2.06373 2.64443 2.63926 2.62874 2.05025 2.63268 2.04616 2.64674 2.64761 2.63292 2.04536 2.62793 2.04567 2.04072 2.63023 2.62161 2.04590 2.62405 2.04297 2.63096 2.04453 2.03895 1.75773 2.10799 1.91466 2.25962 2.12475 1.78775 1.79594 1.91472 1.86443 1.92457 1.92123 1.94148 1.89577 1.96421 1.88333 1.80566 1.95058 1.95332 1.89971 2.11072 1.98029 2.18967 2.10918 2.10340 2.07033 2.11387 2.08940 2.07979 2.11219 2.08644 2.08427 2.14408 2.07786 2.05932 2.07805 2.10974 2.09539 2.08021 2.10659 2.09631 1.92055 2.14889 2.21348 2.09381 2.06892 2.12044 2.11754 2.06690 2.09851 2.08518 2.08638 2.11163 2.07524 2.09777 2.11013 2.08011 2.10323 2.09983 2.08051 2.08930 2.11338 2.00587 2.12363 2.15367 1.14088 -1.01940 -3.03067 0.23135 -2.83819 -3.10297 -0.00323 2.33878 0.25674 -1.80024 -0.75177 -2.83381 1.39239 0.00149 -3.11679 3.09651 -0.02177 -3.05663 0.00380 -1.41532 1.79435 0.00403 3.14064 0.00091 3.11811 -0.00322 -3.13972 1.95201 -1.11370 -2.28436 0.93312 -0.18211 3.03537 1.10626 -2.00993 -3.05445 0.11255 -0.91855 2.24844 -3.10774 0.01682 0.00892 3.13348 3.11390 -0.00183 -0.00285 -3.11857 -0.00359 3.13567 -3.12823 0.01102 -0.00841 -3.13693 3.10735 -0.02117 0.05696 -3.09061 3.13116 -0.01641 3.10543 -0.05958 0.02860 -3.13641 3.13252 -0.00803 -0.00675 3.13588 -3.12660 0.01396 0.00200 -3.14063 3.13229 0.00065 -0.00342 -3.13505 -0.02066 3.11630 -3.13842 -0.00146 -3.12874 0.01196 0.00283 -3.13966 3.14056 -0.00014 0.00359 -3.13710 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00000 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00004 0.00002 -0.00003 -0.00008 0.00010 -0.00006 0.00008 -0.00001 -0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00021 0.00035 0.00034 0.00003 -0.00002 0.00023 -0.00014 -0.00061 -0.00065 -0.00067 -0.00016 -0.00020 -0.00021 0.00020 -0.00008 -0.00021 -0.00050 -0.00008 -0.00002 0.00032 0.00022 0.00004 0.00006 -0.00016 0.00013 0.00008 0.00006 0.00030 0.00025 0.00029 0.00024 0.00032 0.00027 -0.00007 -0.00013 -0.00023 -0.00029 -0.00022 -0.00028 -0.00006 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 0.00006 -0.00000 -0.00020 -0.00009 -0.00009 0.00002 0.00012 0.00000 0.00002 -0.00010 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00005 0.00004 0.00001 0.00008 0.00005 -0.00003 -0.00006 -0.00005 0.00000 0.00008 0.00013 -0.00003 -0.00000 0.00001 0.00003 0.00006 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00000 -0.00002 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00002 0.00005 -0.00004 0.00002 -0.00003 -0.00008 0.00010 -0.00006 0.00008 -0.00001 -0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00021 0.00035 0.00034 0.00003 -0.00002 0.00023 -0.00014 -0.00061 -0.00065 -0.00067 -0.00016 -0.00020 -0.00021 0.00020 -0.00008 -0.00021 -0.00050 -0.00008 -0.00002 0.00032 0.00022 0.00004 0.00006 -0.00016 0.00013 0.00008 0.00006 0.00030 0.00025 0.00029 0.00024 0.00032 0.00027 -0.00007 -0.00013 -0.00023 -0.00029 -0.00022 -0.00028 -0.00006 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 0.00006 -0.00000 -0.00020 -0.00009 -0.00009 0.00002 0.00012 0.00000 0.00002 -0.00010 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00005 0.00004 0.00001 0.00008 0.00005 -0.00003 -0.00006 -0.00005 0.00000 0.00008 0.00013 -0.00003 -0.00000 0.00001 0.00003 0.00006 0.00004 0.00001 -0.00001 3.32308 3.31882 3.31971 3.49517 3.34603 2.56551 2.75489 2.55807 2.39629 2.66093 2.49851 2.49454 2.57608 2.88584 2.05846 2.06400 2.84761 2.05771 2.06373 2.64444 2.63926 2.62874 2.05025 2.63269 2.04616 2.64679 2.64760 2.63294 2.04536 2.62794 2.04567 2.04071 2.63021 2.62163 2.04590 2.62407 2.04297 2.63095 2.04453 2.03896 1.75767 2.10799 1.91464 2.25963 2.12477 1.78779 1.79596 1.91470 1.86442 1.92458 1.92128 1.94144 1.89579 1.96418 1.88326 1.80575 1.95052 1.95340 1.89971 2.11072 1.98027 2.18970 2.10920 2.10339 2.07032 2.11388 2.08940 2.07978 2.11220 2.08644 2.08426 2.14410 2.07787 2.05929 2.07805 2.10974 2.09539 2.08021 2.10659 2.09631 1.92054 2.14892 2.21347 2.09382 2.06890 2.12045 2.11756 2.06689 2.09849 2.08518 2.08639 2.11161 2.07525 2.09777 2.11012 2.08011 2.10322 2.09984 2.08050 2.08931 2.11337 2.00583 2.12364 2.15370 1.14108 -1.01905 -3.03032 0.23138 -2.83820 -3.10274 -0.00337 2.33817 0.25609 -1.80091 -0.75192 -2.83401 1.39218 0.00170 -3.11687 3.09630 -0.02227 -3.05670 0.00377 -1.41500 1.79457 0.00408 3.14069 0.00075 3.11825 -0.00314 -3.13966 1.95231 -1.11345 -2.28406 0.93337 -0.18179 3.03564 1.10620 -2.01005 -3.05468 0.11226 -0.91877 2.24816 -3.10779 0.01677 0.00893 3.13349 3.11392 -0.00181 -0.00288 -3.11861 -0.00358 3.13565 -3.12824 0.01100 -0.00835 -3.13694 3.10741 -0.02117 0.05676 -3.09069 3.13106 -0.01639 3.10555 -0.05958 0.02862 -3.13651 3.13251 -0.00802 -0.00675 3.13591 -3.12662 0.01391 0.00204 -3.14062 3.13237 0.00070 -0.00344 -3.13511 -0.02071 3.11630 -3.13834 -0.00134 -3.12876 0.01196 0.00283 -3.13963 3.14062 -0.00010 0.00360 -3.13712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002267 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.443011e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2782.8444282262 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 -0.0537284094 0.000000 9.251744 0.000000 5.420733 8.837821 0.000000 4.764153 6.944916 8.479713 0.000000 4.543684 6.719612 6.123939 3.687656 0.000000 3.062649 6.371026 5.958252 2.655497 3.047165 0.000000 4.795104 7.409691 5.431020 4.990869 1.357615 3.970353 0.000000 6.393891 5.567372 6.318318 5.209831 2.190786 4.485367 2.264006 0.000000 3.634757 7.466170 6.599069 2.760522 1.457816 2.487328 2.448247 3.613898 0.000000 5.411917 6.053668 8.703390 1.849599 4.842138 2.879237 6.120963 5.935140 4.187598 0.000000 3.422142 6.755272 6.743154 1.770656 2.441023 1.268059 3.587838 4.204346 1.527113 2.788106 0.000000 6.062664 4.547335 8.363829 2.797961 4.725162 3.107584 5.947622 5.259344 4.526536 1.506887 3.246969 0.000000 7.134875 4.017146 9.117253 3.335839 4.901685 4.123239 6.134062 5.025713 4.953652 2.528123 3.979057 1.399373 0.000000 5.956292 4.018717 7.546807 3.830129 5.033957 3.084415 6.069269 5.353729 5.004055 2.521631 3.709966 1.396636 2.404421 0.000000 2.741238 6.597318 4.551389 3.985750 3.059366 1.408137 3.515578 4.278847 2.895092 4.234088 2.338690 4.206820 5.139808 3.821593 0.000000 7.972165 2.726442 9.131493 4.593854 5.352827 4.912245 6.423427 4.890188 5.741707 3.811689 4.920737 2.430073 1.391071 2.787498 5.657572 0.000000 6.933974 2.725188 7.556269 4.970344 5.481393 4.077346 6.367785 5.235112 5.791399 3.808176 4.709066 2.428347 2.785116 1.393156 4.489445 2.422851 0.000000 5.609263 5.564035 6.606142 3.894218 1.353669 3.469391 2.216902 1.320043 2.542902 4.729298 2.998471 4.235120 4.104489 4.543400 3.606504 4.296527 4.726501 0.000000 1.758489 7.936099 4.011240 4.857817 3.780278 2.466569 3.889744 5.203015 3.417604 5.283418 3.192350 5.486539 6.478867 5.108283 1.400595 7.053013 5.814429 4.637155 0.000000 4.030334 5.684273 4.016294 4.831312 3.295937 2.421134 3.545079 3.731049 3.704640 4.856253 3.292694 4.377401 5.116610 3.714189 1.401053 5.281553 3.932079 3.423638 2.401361 0.000000 7.868604 1.756257 8.377535 5.268641 5.615306 4.877655 6.525362 4.990446 6.108401 4.297639 5.218866 2.791126 2.399860 2.400906 5.358817 1.393282 1.390641 4.594593 6.742904 4.732982 0.000000 2.714471 8.444217 2.719317 6.195380 4.537770 3.738052 4.250966 5.605279 4.483339 6.575834 4.480451 6.614585 7.551051 6.058781 2.436314 7.948665 6.541533 5.346880 1.391859 2.785749 7.474294 0.000000 4.538705 6.352697 2.729205 6.167149 4.125155 3.702647 3.919441 4.246736 4.695726 6.231354 4.544738 5.716886 6.404986 4.929765 2.430766 6.409915 4.928843 4.313631 2.780355 1.387298 5.707823 2.421363 0.000000 4.006015 7.733188 1.756720 6.737479 4.667697 4.201585 4.247604 5.169584 5.011758 6.964393 5.014300 6.696852 7.504199 5.971032 2.794723 7.656638 6.154406 5.191861 2.394515 2.397168 7.016346 1.388588 1.392243 0.000000 5.909232 6.750012 5.567864 5.689593 2.089010 4.667484 1.322148 1.363210 3.488734 6.614428 4.405447 6.145878 6.123358 6.170803 4.168832 6.126416 6.180688 2.098648 4.751461 3.748634 6.146031 4.946590 3.968066 4.571900 0.000000 2.891150 8.263631 6.083303 3.556939 2.056945 2.794194 2.487003 4.202797 1.089290 4.919052 2.158888 5.353983 5.927976 5.672869 2.832022 6.702524 6.482334 3.345373 2.879857 3.799095 6.941392 3.848103 4.570943 4.578843 3.737031 0.000000 4.366985 8.020197 7.630812 2.706904 2.102715 3.355813 3.059323 4.103780 1.092222 4.422857 2.175655 4.913741 5.166343 5.634033 3.956447 6.050427 6.462824 3.005606 4.428646 4.767003 6.632623 5.505013 5.770886 6.079074 4.048657 1.771791 0.000000 4.843578 6.536354 8.330452 2.417686 5.200380 2.661044 6.379029 6.438299 4.427970 1.088888 2.920497 2.161701 3.434196 2.629688 3.939887 4.590732 4.020655 5.268791 4.829308 4.698485 4.808927 6.117096 6.011960 6.607665 6.971290 4.954557 4.807579 0.000000 6.282531 6.558496 9.791916 2.356639 5.719060 3.937607 7.037205 6.784133 5.006913 1.092077 3.707627 2.166071 2.814233 3.299468 5.310855 4.153015 4.498171 5.560745 6.311484 5.944282 4.826669 7.627195 7.320251 8.051621 7.525054 5.766263 5.053759 1.773851 0.000000 7.497566 4.867125 9.868669 3.170094 5.080882 4.620207 6.371704 5.340536 5.019260 2.732553 4.189533 2.154168 1.084946 3.390186 5.747917 2.140813 3.870017 4.339868 7.024294 5.875212 3.380886 8.168672 7.189407 8.224555 6.427414 6.051556 4.997779 3.786767 2.715361 0.000000 5.345153 4.868437 7.109037 4.038187 5.292826 2.812986 6.245751 5.868986 5.094680 2.719148 3.710881 2.148110 3.387395 1.082781 3.444718 3.870052 2.143651 5.047430 4.570659 3.510759 3.380660 5.509702 4.662360 5.536012 6.494021 5.585062 5.818154 2.372331 3.559543 4.287601 0.000000 8.870030 2.861434 9.887863 5.277229 5.843266 5.832112 6.868076 5.122982 6.345960 4.683548 5.700508 3.413414 2.156861 3.869825 6.553946 1.082356 3.400330 4.669804 7.944754 6.126560 2.150201 8.810861 7.193710 8.467101 6.441686 7.355069 6.537590 5.550167 4.895529 2.475352 4.952344 0.000000 7.157145 2.861411 7.153436 5.847943 6.046734 4.549112 6.771525 5.691053 6.421704 4.677409 5.371390 3.410612 3.867615 2.156986 4.683055 3.401266 1.082520 5.351530 5.903739 3.935472 2.148518 6.440312 4.688003 5.908390 6.528823 6.992955 7.199097 4.701220 5.408195 4.952495 2.477781 4.289889 0.000000 5.959354 4.983950 7.348403 3.341122 2.143868 3.405540 3.244966 2.148828 2.878965 3.982965 2.890494 3.384705 3.077141 3.891583 3.896064 3.343498 4.115651 1.079901 5.088397 3.774221 3.851171 5.956615 4.860452 5.843149 3.157524 3.856154 3.193271 4.672880 4.724370 3.271388 4.552434 3.720255 4.899953 0.000000 4.880469 4.622126 4.875960 4.644941 3.349423 2.615898 3.818811 3.360257 3.918803 4.476354 3.371221 3.705008 4.279536 3.006966 2.139883 4.280987 3.002916 3.051616 3.378647 1.082643 3.683806 3.868347 2.146940 3.383083 3.765502 4.289721 4.885312 4.495869 5.525637 5.108596 3.077671 5.108353 3.096433 3.182354 0.000000 2.842050 9.519556 2.865704 6.953963 5.342404 4.612661 4.938900 6.511719 5.170609 7.416542 5.273498 7.579096 8.551997 7.053780 3.412539 9.002064 7.587108 6.270067 2.149313 3.866833 8.545263 1.081093 3.403519 2.153800 5.719091 4.372115 6.115705 6.892426 8.435779 9.130786 6.442553 9.866952 7.465660 6.920531 4.949415 0.000000 5.620530 5.982993 2.870551 6.917514 4.713813 4.569261 4.424103 4.319255 5.498853 6.878657 5.376965 6.158538 6.699696 5.277797 3.410813 6.476980 4.984204 4.651102 3.862233 2.149186 5.639760 3.399760 1.081917 2.151590 4.148005 5.471768 6.540206 6.736497 7.949026 7.538293 5.130578 7.179982 4.607036 5.187619 2.481692 4.295742 0.000000 6.578951 7.293493 5.414704 6.761437 3.129258 5.602171 2.100102 2.154465 4.473199 7.658075 5.426987 7.135989 7.094665 7.059345 4.928653 6.978056 6.948358 3.139416 5.353565 4.369589 6.896001 5.285442 4.260940 4.748283 1.078968 4.573685 5.020725 7.980112 8.583934 7.429941 7.355896 7.239521 7.184736 4.169265 4.455343 5.964507 4.262704 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109918 0.1250218 0.1043031 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= 1.50D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.96D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77534565699 -2653.77534566 1 2.646282070800e+03 -1.182632944187e+04 3.743481325600e+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= 780000000 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 77.44% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.07D+02 5.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.07D+02 2.08D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.18D+00 9.50D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 1.01D-02 8.76D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 3.28D-05 5.04D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 5.75D-08 1.62D-05. 66 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.54D-11 7.57D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D-13 2.69D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.06D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.569 -11.662 317.558 15.391 7.631 204.229 456.259 -11.772 537.702 35.902 9.834 332.943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119975.800S Thu Jul 22 13:36:00 2021 8.42908474e-01 -1.30648266e+00 -4.64676134e-01 3.07568953e+02 -1.16615599e+01 3.17557855e+02 1.53912590e+01 7.63096478e+00 2.04229078e+02 -2.2208 -0.5396 -0.0021 0.0010 0.0012 2.1533 14.6790 15.0001 21.8705 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 14.6503 14.9839 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-0.000002941 0.000005555 -0.000000207 -0.000001077 0.000003131 0.000000517 0.000000793 -0.000000568 0.000001391 0.000000771 -0.000000307 -0.000001643 -0.000000124 0.000000059 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF13 #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_cis CONF13 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 2782.8444282262 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 -0.0537284094 0.000000 9.251744 0.000000 5.420733 8.837821 0.000000 4.764153 6.944916 8.479713 0.000000 4.543684 6.719612 6.123939 3.687656 0.000000 3.062649 6.371026 5.958252 2.655497 3.047165 0.000000 4.795104 7.409691 5.431020 4.990869 1.357615 3.970353 0.000000 6.393891 5.567372 6.318318 5.209831 2.190786 4.485367 2.264006 0.000000 3.634757 7.466170 6.599069 2.760522 1.457816 2.487328 2.448247 3.613898 0.000000 5.411917 6.053668 8.703390 1.849599 4.842138 2.879237 6.120963 5.935140 4.187598 0.000000 3.422142 6.755272 6.743154 1.770656 2.441023 1.268059 3.587838 4.204346 1.527113 2.788106 0.000000 6.062664 4.547335 8.363829 2.797961 4.725162 3.107584 5.947622 5.259344 4.526536 1.506887 3.246969 0.000000 7.134875 4.017146 9.117253 3.335839 4.901685 4.123239 6.134062 5.025713 4.953652 2.528123 3.979057 1.399373 0.000000 5.956292 4.018717 7.546807 3.830129 5.033957 3.084415 6.069269 5.353729 5.004055 2.521631 3.709966 1.396636 2.404421 0.000000 2.741238 6.597318 4.551389 3.985750 3.059366 1.408137 3.515578 4.278847 2.895092 4.234088 2.338690 4.206820 5.139808 3.821593 0.000000 7.972165 2.726442 9.131493 4.593854 5.352827 4.912245 6.423427 4.890188 5.741707 3.811689 4.920737 2.430073 1.391071 2.787498 5.657572 0.000000 6.933974 2.725188 7.556269 4.970344 5.481393 4.077346 6.367785 5.235112 5.791399 3.808176 4.709066 2.428347 2.785116 1.393156 4.489445 2.422851 0.000000 5.609263 5.564035 6.606142 3.894218 1.353669 3.469391 2.216902 1.320043 2.542902 4.729298 2.998471 4.235120 4.104489 4.543400 3.606504 4.296527 4.726501 0.000000 1.758489 7.936099 4.011240 4.857817 3.780278 2.466569 3.889744 5.203015 3.417604 5.283418 3.192350 5.486539 6.478867 5.108283 1.400595 7.053013 5.814429 4.637155 0.000000 4.030334 5.684273 4.016294 4.831312 3.295937 2.421134 3.545079 3.731049 3.704640 4.856253 3.292694 4.377401 5.116610 3.714189 1.401053 5.281553 3.932079 3.423638 2.401361 0.000000 7.868604 1.756257 8.377535 5.268641 5.615306 4.877655 6.525362 4.990446 6.108401 4.297639 5.218866 2.791126 2.399860 2.400906 5.358817 1.393282 1.390641 4.594593 6.742904 4.732982 0.000000 2.714471 8.444217 2.719317 6.195380 4.537770 3.738052 4.250966 5.605279 4.483339 6.575834 4.480451 6.614585 7.551051 6.058781 2.436314 7.948665 6.541533 5.346880 1.391859 2.785749 7.474294 0.000000 4.538705 6.352697 2.729205 6.167149 4.125155 3.702647 3.919441 4.246736 4.695726 6.231354 4.544738 5.716886 6.404986 4.929765 2.430766 6.409915 4.928843 4.313631 2.780355 1.387298 5.707823 2.421363 0.000000 4.006015 7.733188 1.756720 6.737479 4.667697 4.201585 4.247604 5.169584 5.011758 6.964393 5.014300 6.696852 7.504199 5.971032 2.794723 7.656638 6.154406 5.191861 2.394515 2.397168 7.016346 1.388588 1.392243 0.000000 5.909232 6.750012 5.567864 5.689593 2.089010 4.667484 1.322148 1.363210 3.488734 6.614428 4.405447 6.145878 6.123358 6.170803 4.168832 6.126416 6.180688 2.098648 4.751461 3.748634 6.146031 4.946590 3.968066 4.571900 0.000000 2.891150 8.263631 6.083303 3.556939 2.056945 2.794194 2.487003 4.202797 1.089290 4.919052 2.158888 5.353983 5.927976 5.672869 2.832022 6.702524 6.482334 3.345373 2.879857 3.799095 6.941392 3.848103 4.570943 4.578843 3.737031 0.000000 4.366985 8.020197 7.630812 2.706904 2.102715 3.355813 3.059323 4.103780 1.092222 4.422857 2.175655 4.913741 5.166343 5.634033 3.956447 6.050427 6.462824 3.005606 4.428646 4.767003 6.632623 5.505013 5.770886 6.079074 4.048657 1.771791 0.000000 4.843578 6.536354 8.330452 2.417686 5.200380 2.661044 6.379029 6.438299 4.427970 1.088888 2.920497 2.161701 3.434196 2.629688 3.939887 4.590732 4.020655 5.268791 4.829308 4.698485 4.808927 6.117096 6.011960 6.607665 6.971290 4.954557 4.807579 0.000000 6.282531 6.558496 9.791916 2.356639 5.719060 3.937607 7.037205 6.784133 5.006913 1.092077 3.707627 2.166071 2.814233 3.299468 5.310855 4.153015 4.498171 5.560745 6.311484 5.944282 4.826669 7.627195 7.320251 8.051621 7.525054 5.766263 5.053759 1.773851 0.000000 7.497566 4.867125 9.868669 3.170094 5.080882 4.620207 6.371704 5.340536 5.019260 2.732553 4.189533 2.154168 1.084946 3.390186 5.747917 2.140813 3.870017 4.339868 7.024294 5.875212 3.380886 8.168672 7.189407 8.224555 6.427414 6.051556 4.997779 3.786767 2.715361 0.000000 5.345153 4.868437 7.109037 4.038187 5.292826 2.812986 6.245751 5.868986 5.094680 2.719148 3.710881 2.148110 3.387395 1.082781 3.444718 3.870052 2.143651 5.047430 4.570659 3.510759 3.380660 5.509702 4.662360 5.536012 6.494021 5.585062 5.818154 2.372331 3.559543 4.287601 0.000000 8.870030 2.861434 9.887863 5.277229 5.843266 5.832112 6.868076 5.122982 6.345960 4.683548 5.700508 3.413414 2.156861 3.869825 6.553946 1.082356 3.400330 4.669804 7.944754 6.126560 2.150201 8.810861 7.193710 8.467101 6.441686 7.355069 6.537590 5.550167 4.895529 2.475352 4.952344 0.000000 7.157145 2.861411 7.153436 5.847943 6.046734 4.549112 6.771525 5.691053 6.421704 4.677409 5.371390 3.410612 3.867615 2.156986 4.683055 3.401266 1.082520 5.351530 5.903739 3.935472 2.148518 6.440312 4.688003 5.908390 6.528823 6.992955 7.199097 4.701220 5.408195 4.952495 2.477781 4.289889 0.000000 5.959354 4.983950 7.348403 3.341122 2.143868 3.405540 3.244966 2.148828 2.878965 3.982965 2.890494 3.384705 3.077141 3.891583 3.896064 3.343498 4.115651 1.079901 5.088397 3.774221 3.851171 5.956615 4.860452 5.843149 3.157524 3.856154 3.193271 4.672880 4.724370 3.271388 4.552434 3.720255 4.899953 0.000000 4.880469 4.622126 4.875960 4.644941 3.349423 2.615898 3.818811 3.360257 3.918803 4.476354 3.371221 3.705008 4.279536 3.006966 2.139883 4.280987 3.002916 3.051616 3.378647 1.082643 3.683806 3.868347 2.146940 3.383083 3.765502 4.289721 4.885312 4.495869 5.525637 5.108596 3.077671 5.108353 3.096433 3.182354 0.000000 2.842050 9.519556 2.865704 6.953963 5.342404 4.612661 4.938900 6.511719 5.170609 7.416542 5.273498 7.579096 8.551997 7.053780 3.412539 9.002064 7.587108 6.270067 2.149313 3.866833 8.545263 1.081093 3.403519 2.153800 5.719091 4.372115 6.115705 6.892426 8.435779 9.130786 6.442553 9.866952 7.465660 6.920531 4.949415 0.000000 5.620530 5.982993 2.870551 6.917514 4.713813 4.569261 4.424103 4.319255 5.498853 6.878657 5.376965 6.158538 6.699696 5.277797 3.410813 6.476980 4.984204 4.651102 3.862233 2.149186 5.639760 3.399760 1.081917 2.151590 4.148005 5.471768 6.540206 6.736497 7.949026 7.538293 5.130578 7.179982 4.607036 5.187619 2.481692 4.295742 0.000000 6.578951 7.293493 5.414704 6.761437 3.129258 5.602171 2.100102 2.154465 4.473199 7.658075 5.426987 7.135989 7.094665 7.059345 4.928653 6.978056 6.948358 3.139416 5.353565 4.369589 6.896001 5.285442 4.260940 4.748283 1.078968 4.573685 5.020725 7.980112 8.583934 7.429941 7.355896 7.239521 7.184736 4.169265 4.455343 5.964507 4.262704 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109918 0.1250218 0.1043031 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= 1.50D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.96D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77534565703 -2653.77534566 1 2.646282070710e+03 -1.182632944294e+04 3.743481326752e+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. PT823.600S Thu Jul 22 13:36:52 2021 GINC-DEPAZ09 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7753457 RMSD=7.969e-09 Dipole=1.046051,-1.0558455,-0.6513733 Quadrupole=0.090459,4.5068122,-4.5972711,-4.6916612,-2.3858515,-1.9219279 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4233045415 -1.5044242631 -2.9679005863 0 3.8415675814 2.7369811807 2.3571934418 0 -4.3577311862 3.1259633841 -0.918057952 0 1.4577761274 -3.0404324526 -0.6711545102 0 -1.2153233449 -1.5858332772 1.4115082734 0 0.0455636636 -0.8725863021 -1.2692862177 0 -2.4388455714 -1.1573114468 1.8145979384 0 -0.8097601371 -0.2341815907 3.0872464356 0 -1.0769457944 -2.4761310975 0.2654505279 0 2.7332757747 -1.8998895755 -1.373492946 0 0.0435519039 -1.9753428762 -0.6432685272 0 3.0423623948 -0.7443919765 -0.4569787036 0 3.6082741054 -0.9605955839 0.8044667953 0 2.7406616996 0.5645313926 -0.8394542843 0 -1.0286757096 0.0332049135 -1.1776226275 0 3.85901373 0.0983733074 1.6709498639 0 2.9917619314 1.6375225412 0.0129082243 0 -0.2570736428 -1.0219421971 2.1836516008 0 -2.2059925548 -0.1066122594 -1.9233048107 0 -0.8936254184 1.1692073727 -0.3687909272 0 3.542242646 1.3934585926 1.2664182756 0 -3.2260476441 0.8379342044 -1.855554112 0 -1.9054054677 2.113950262 -0.2773637437 0 -3.0670836783 1.9389654229 -1.0245081707 0 -2.1414457888 -0.3534593883 2.8213012182 0 -2.0272978038 -2.4553538035 -0.2664825329 0 -0.8873541221 -3.4981155453 0.6009381936 0 2.3798423694 -1.5604863648 -2.3458962283 0 3.6003857308 -2.5474886142 -1.519670765 0 3.8427013 -1.970982159 1.1226969628 0 2.2826575165 0.7469593104 -1.8034909499 0 4.291832021 -0.0738075102 2.6479432848 0 2.7518872889 2.6495825376 -0.287164961 0 0.7983063203 -1.1968780709 2.0361513752 0 0.0157115544 1.2868048401 0.2068772987 0 -4.1286651296 0.7059628864 -2.4357496527 0 -1.7965444539 2.9744442062 0.3693540563 0 -2.9068914293 0.1654211266 3.3772041081 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF13 #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_cis CONF13 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 2782.8444282262 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 -0.0537284094 0.000000 9.251744 0.000000 5.420733 8.837821 0.000000 4.764153 6.944916 8.479713 0.000000 4.543684 6.719612 6.123939 3.687656 0.000000 3.062649 6.371026 5.958252 2.655497 3.047165 0.000000 4.795104 7.409691 5.431020 4.990869 1.357615 3.970353 0.000000 6.393891 5.567372 6.318318 5.209831 2.190786 4.485367 2.264006 0.000000 3.634757 7.466170 6.599069 2.760522 1.457816 2.487328 2.448247 3.613898 0.000000 5.411917 6.053668 8.703390 1.849599 4.842138 2.879237 6.120963 5.935140 4.187598 0.000000 3.422142 6.755272 6.743154 1.770656 2.441023 1.268059 3.587838 4.204346 1.527113 2.788106 0.000000 6.062664 4.547335 8.363829 2.797961 4.725162 3.107584 5.947622 5.259344 4.526536 1.506887 3.246969 0.000000 7.134875 4.017146 9.117253 3.335839 4.901685 4.123239 6.134062 5.025713 4.953652 2.528123 3.979057 1.399373 0.000000 5.956292 4.018717 7.546807 3.830129 5.033957 3.084415 6.069269 5.353729 5.004055 2.521631 3.709966 1.396636 2.404421 0.000000 2.741238 6.597318 4.551389 3.985750 3.059366 1.408137 3.515578 4.278847 2.895092 4.234088 2.338690 4.206820 5.139808 3.821593 0.000000 7.972165 2.726442 9.131493 4.593854 5.352827 4.912245 6.423427 4.890188 5.741707 3.811689 4.920737 2.430073 1.391071 2.787498 5.657572 0.000000 6.933974 2.725188 7.556269 4.970344 5.481393 4.077346 6.367785 5.235112 5.791399 3.808176 4.709066 2.428347 2.785116 1.393156 4.489445 2.422851 0.000000 5.609263 5.564035 6.606142 3.894218 1.353669 3.469391 2.216902 1.320043 2.542902 4.729298 2.998471 4.235120 4.104489 4.543400 3.606504 4.296527 4.726501 0.000000 1.758489 7.936099 4.011240 4.857817 3.780278 2.466569 3.889744 5.203015 3.417604 5.283418 3.192350 5.486539 6.478867 5.108283 1.400595 7.053013 5.814429 4.637155 0.000000 4.030334 5.684273 4.016294 4.831312 3.295937 2.421134 3.545079 3.731049 3.704640 4.856253 3.292694 4.377401 5.116610 3.714189 1.401053 5.281553 3.932079 3.423638 2.401361 0.000000 7.868604 1.756257 8.377535 5.268641 5.615306 4.877655 6.525362 4.990446 6.108401 4.297639 5.218866 2.791126 2.399860 2.400906 5.358817 1.393282 1.390641 4.594593 6.742904 4.732982 0.000000 2.714471 8.444217 2.719317 6.195380 4.537770 3.738052 4.250966 5.605279 4.483339 6.575834 4.480451 6.614585 7.551051 6.058781 2.436314 7.948665 6.541533 5.346880 1.391859 2.785749 7.474294 0.000000 4.538705 6.352697 2.729205 6.167149 4.125155 3.702647 3.919441 4.246736 4.695726 6.231354 4.544738 5.716886 6.404986 4.929765 2.430766 6.409915 4.928843 4.313631 2.780355 1.387298 5.707823 2.421363 0.000000 4.006015 7.733188 1.756720 6.737479 4.667697 4.201585 4.247604 5.169584 5.011758 6.964393 5.014300 6.696852 7.504199 5.971032 2.794723 7.656638 6.154406 5.191861 2.394515 2.397168 7.016346 1.388588 1.392243 0.000000 5.909232 6.750012 5.567864 5.689593 2.089010 4.667484 1.322148 1.363210 3.488734 6.614428 4.405447 6.145878 6.123358 6.170803 4.168832 6.126416 6.180688 2.098648 4.751461 3.748634 6.146031 4.946590 3.968066 4.571900 0.000000 2.891150 8.263631 6.083303 3.556939 2.056945 2.794194 2.487003 4.202797 1.089290 4.919052 2.158888 5.353983 5.927976 5.672869 2.832022 6.702524 6.482334 3.345373 2.879857 3.799095 6.941392 3.848103 4.570943 4.578843 3.737031 0.000000 4.366985 8.020197 7.630812 2.706904 2.102715 3.355813 3.059323 4.103780 1.092222 4.422857 2.175655 4.913741 5.166343 5.634033 3.956447 6.050427 6.462824 3.005606 4.428646 4.767003 6.632623 5.505013 5.770886 6.079074 4.048657 1.771791 0.000000 4.843578 6.536354 8.330452 2.417686 5.200380 2.661044 6.379029 6.438299 4.427970 1.088888 2.920497 2.161701 3.434196 2.629688 3.939887 4.590732 4.020655 5.268791 4.829308 4.698485 4.808927 6.117096 6.011960 6.607665 6.971290 4.954557 4.807579 0.000000 6.282531 6.558496 9.791916 2.356639 5.719060 3.937607 7.037205 6.784133 5.006913 1.092077 3.707627 2.166071 2.814233 3.299468 5.310855 4.153015 4.498171 5.560745 6.311484 5.944282 4.826669 7.627195 7.320251 8.051621 7.525054 5.766263 5.053759 1.773851 0.000000 7.497566 4.867125 9.868669 3.170094 5.080882 4.620207 6.371704 5.340536 5.019260 2.732553 4.189533 2.154168 1.084946 3.390186 5.747917 2.140813 3.870017 4.339868 7.024294 5.875212 3.380886 8.168672 7.189407 8.224555 6.427414 6.051556 4.997779 3.786767 2.715361 0.000000 5.345153 4.868437 7.109037 4.038187 5.292826 2.812986 6.245751 5.868986 5.094680 2.719148 3.710881 2.148110 3.387395 1.082781 3.444718 3.870052 2.143651 5.047430 4.570659 3.510759 3.380660 5.509702 4.662360 5.536012 6.494021 5.585062 5.818154 2.372331 3.559543 4.287601 0.000000 8.870030 2.861434 9.887863 5.277229 5.843266 5.832112 6.868076 5.122982 6.345960 4.683548 5.700508 3.413414 2.156861 3.869825 6.553946 1.082356 3.400330 4.669804 7.944754 6.126560 2.150201 8.810861 7.193710 8.467101 6.441686 7.355069 6.537590 5.550167 4.895529 2.475352 4.952344 0.000000 7.157145 2.861411 7.153436 5.847943 6.046734 4.549112 6.771525 5.691053 6.421704 4.677409 5.371390 3.410612 3.867615 2.156986 4.683055 3.401266 1.082520 5.351530 5.903739 3.935472 2.148518 6.440312 4.688003 5.908390 6.528823 6.992955 7.199097 4.701220 5.408195 4.952495 2.477781 4.289889 0.000000 5.959354 4.983950 7.348403 3.341122 2.143868 3.405540 3.244966 2.148828 2.878965 3.982965 2.890494 3.384705 3.077141 3.891583 3.896064 3.343498 4.115651 1.079901 5.088397 3.774221 3.851171 5.956615 4.860452 5.843149 3.157524 3.856154 3.193271 4.672880 4.724370 3.271388 4.552434 3.720255 4.899953 0.000000 4.880469 4.622126 4.875960 4.644941 3.349423 2.615898 3.818811 3.360257 3.918803 4.476354 3.371221 3.705008 4.279536 3.006966 2.139883 4.280987 3.002916 3.051616 3.378647 1.082643 3.683806 3.868347 2.146940 3.383083 3.765502 4.289721 4.885312 4.495869 5.525637 5.108596 3.077671 5.108353 3.096433 3.182354 0.000000 2.842050 9.519556 2.865704 6.953963 5.342404 4.612661 4.938900 6.511719 5.170609 7.416542 5.273498 7.579096 8.551997 7.053780 3.412539 9.002064 7.587108 6.270067 2.149313 3.866833 8.545263 1.081093 3.403519 2.153800 5.719091 4.372115 6.115705 6.892426 8.435779 9.130786 6.442553 9.866952 7.465660 6.920531 4.949415 0.000000 5.620530 5.982993 2.870551 6.917514 4.713813 4.569261 4.424103 4.319255 5.498853 6.878657 5.376965 6.158538 6.699696 5.277797 3.410813 6.476980 4.984204 4.651102 3.862233 2.149186 5.639760 3.399760 1.081917 2.151590 4.148005 5.471768 6.540206 6.736497 7.949026 7.538293 5.130578 7.179982 4.607036 5.187619 2.481692 4.295742 0.000000 6.578951 7.293493 5.414704 6.761437 3.129258 5.602171 2.100102 2.154465 4.473199 7.658075 5.426987 7.135989 7.094665 7.059345 4.928653 6.978056 6.948358 3.139416 5.353565 4.369589 6.896001 5.285442 4.260940 4.748283 1.078968 4.573685 5.020725 7.980112 8.583934 7.429941 7.355896 7.239521 7.184736 4.169265 4.455343 5.964507 4.262704 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109918 0.1250218 0.1043031 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= 1.50D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.96D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 673 672 672 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77534565702 -2653.77534566 1 2.646282070710e+03 -1.182632944294e+04 3.743481326752e+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 3.9324 315.29 0.0313 0.000 105 106 0.67290 105 107 0.12745 -2653.63083435 2 Singlet-A 4.6199 268.37 0.0272 0.000 102 106 -0.16472 102 110 0.14875 105 107 0.58318 105 108 0.25052 105 109 0.14727 3 Singlet-A 4.7040 263.57 0.0444 0.000 102 106 -0.13990 104 106 -0.40365 105 106 0.12743 105 107 -0.23440 105 108 0.41934 105 109 0.17324 4 Singlet-A 4.7272 262.28 0.0350 0.000 102 106 -0.10939 104 106 0.55202 105 107 -0.24568 105 108 0.30052 5 Singlet-A 4.8561 255.32 0.0295 0.000 103 106 0.51136 103 107 -0.16545 104 107 -0.12591 104 108 -0.12483 104 109 0.19585 105 108 0.15376 105 109 -0.28499 6 Singlet-A 4.9703 249.45 0.0434 0.000 102 106 -0.18571 103 106 0.30764 104 107 -0.12800 105 108 -0.26475 105 109 0.48738 105 110 0.13118 7 Singlet-A 5.0214 246.91 0.0096 0.000 102 106 0.59345 102 110 0.12319 103 106 0.11341 105 108 0.13770 105 109 0.21976 8 Singlet-A 5.0862 243.77 0.0184 0.000 100 107 0.14536 101 106 -0.17023 102 106 -0.12173 103 106 0.15646 103 107 0.33077 104 107 -0.13279 104 108 0.29379 104 109 -0.28135 105 109 -0.20673 105 110 0.14027 9 Singlet-A 5.1533 240.59 0.0505 0.000 100 106 0.11557 100 107 -0.13958 101 106 -0.14812 103 107 0.25243 104 107 0.35676 104 108 -0.15061 104 109 0.12376 105 110 0.38800 105 111 0.12073 10 Singlet-A 5.1865 239.05 0.0259 0.000 100 106 -0.17092 101 106 0.51717 103 106 -0.10358 104 107 -0.12653 105 110 0.33087 105 111 0.16592 PT54421.500S Thu Jul 22 14:33:35 2021 GINC-DEPAZ09 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7753457 RMSD=9.348e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4233045415 -1.5044242631 -2.9679005863 0 3.8415675814 2.7369811807 2.3571934418 0 -4.3577311862 3.1259633841 -0.918057952 0 1.4577761274 -3.0404324526 -0.6711545102 0 -1.2153233449 -1.5858332772 1.4115082734 0 0.0455636636 -0.8725863021 -1.2692862177 0 -2.4388455714 -1.1573114468 1.8145979384 0 -0.8097601371 -0.2341815907 3.0872464356 0 -1.0769457944 -2.4761310975 0.2654505279 0 2.7332757747 -1.8998895755 -1.373492946 0 0.0435519039 -1.9753428762 -0.6432685272 0 3.0423623948 -0.7443919765 -0.4569787036 0 3.6082741054 -0.9605955839 0.8044667953 0 2.7406616996 0.5645313926 -0.8394542843 0 -1.0286757096 0.0332049135 -1.1776226275 0 3.85901373 0.0983733074 1.6709498639 0 2.9917619314 1.6375225412 0.0129082243 0 -0.2570736428 -1.0219421971 2.1836516008 0 -2.2059925548 -0.1066122594 -1.9233048107 0 -0.8936254184 1.1692073727 -0.3687909272 0 3.542242646 1.3934585926 1.2664182756 0 -3.2260476441 0.8379342044 -1.855554112 0 -1.9054054677 2.113950262 -0.2773637437 0 -3.0670836783 1.9389654229 -1.0245081707 0 -2.1414457888 -0.3534593883 2.8213012182 0 -2.0272978038 -2.4553538035 -0.2664825329 0 -0.8873541221 -3.4981155453 0.6009381936 0 2.3798423694 -1.5604863648 -2.3458962283 0 3.6003857308 -2.5474886142 -1.519670765 0 3.8427013 -1.970982159 1.1226969628 0 2.2826575165 0.7469593104 -1.8034909499 0 4.291832021 -0.0738075102 2.6479432848 0 2.7518872889 2.6495825376 -0.287164961 0 0.7983063203 -1.1968780709 2.0361513752 0 0.0157115544 1.2868048401 0.2068772987 0 -4.1286651296 0.7059628864 -2.4357496527 0 -1.7965444539 2.9744442062 0.3693540563 0 -2.9068914293 0.1654211266 3.3772041081 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF13 #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_cis CONF13 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 2782.8444282262 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 -0.0537284094 0.000000 9.251744 0.000000 5.420733 8.837821 0.000000 4.764153 6.944916 8.479713 0.000000 4.543684 6.719612 6.123939 3.687656 0.000000 3.062649 6.371026 5.958252 2.655497 3.047165 0.000000 4.795104 7.409691 5.431020 4.990869 1.357615 3.970353 0.000000 6.393891 5.567372 6.318318 5.209831 2.190786 4.485367 2.264006 0.000000 3.634757 7.466170 6.599069 2.760522 1.457816 2.487328 2.448247 3.613898 0.000000 5.411917 6.053668 8.703390 1.849599 4.842138 2.879237 6.120963 5.935140 4.187598 0.000000 3.422142 6.755272 6.743154 1.770656 2.441023 1.268059 3.587838 4.204346 1.527113 2.788106 0.000000 6.062664 4.547335 8.363829 2.797961 4.725162 3.107584 5.947622 5.259344 4.526536 1.506887 3.246969 0.000000 7.134875 4.017146 9.117253 3.335839 4.901685 4.123239 6.134062 5.025713 4.953652 2.528123 3.979057 1.399373 0.000000 5.956292 4.018717 7.546807 3.830129 5.033957 3.084415 6.069269 5.353729 5.004055 2.521631 3.709966 1.396636 2.404421 0.000000 2.741238 6.597318 4.551389 3.985750 3.059366 1.408137 3.515578 4.278847 2.895092 4.234088 2.338690 4.206820 5.139808 3.821593 0.000000 7.972165 2.726442 9.131493 4.593854 5.352827 4.912245 6.423427 4.890188 5.741707 3.811689 4.920737 2.430073 1.391071 2.787498 5.657572 0.000000 6.933974 2.725188 7.556269 4.970344 5.481393 4.077346 6.367785 5.235112 5.791399 3.808176 4.709066 2.428347 2.785116 1.393156 4.489445 2.422851 0.000000 5.609263 5.564035 6.606142 3.894218 1.353669 3.469391 2.216902 1.320043 2.542902 4.729298 2.998471 4.235120 4.104489 4.543400 3.606504 4.296527 4.726501 0.000000 1.758489 7.936099 4.011240 4.857817 3.780278 2.466569 3.889744 5.203015 3.417604 5.283418 3.192350 5.486539 6.478867 5.108283 1.400595 7.053013 5.814429 4.637155 0.000000 4.030334 5.684273 4.016294 4.831312 3.295937 2.421134 3.545079 3.731049 3.704640 4.856253 3.292694 4.377401 5.116610 3.714189 1.401053 5.281553 3.932079 3.423638 2.401361 0.000000 7.868604 1.756257 8.377535 5.268641 5.615306 4.877655 6.525362 4.990446 6.108401 4.297639 5.218866 2.791126 2.399860 2.400906 5.358817 1.393282 1.390641 4.594593 6.742904 4.732982 0.000000 2.714471 8.444217 2.719317 6.195380 4.537770 3.738052 4.250966 5.605279 4.483339 6.575834 4.480451 6.614585 7.551051 6.058781 2.436314 7.948665 6.541533 5.346880 1.391859 2.785749 7.474294 0.000000 4.538705 6.352697 2.729205 6.167149 4.125155 3.702647 3.919441 4.246736 4.695726 6.231354 4.544738 5.716886 6.404986 4.929765 2.430766 6.409915 4.928843 4.313631 2.780355 1.387298 5.707823 2.421363 0.000000 4.006015 7.733188 1.756720 6.737479 4.667697 4.201585 4.247604 5.169584 5.011758 6.964393 5.014300 6.696852 7.504199 5.971032 2.794723 7.656638 6.154406 5.191861 2.394515 2.397168 7.016346 1.388588 1.392243 0.000000 5.909232 6.750012 5.567864 5.689593 2.089010 4.667484 1.322148 1.363210 3.488734 6.614428 4.405447 6.145878 6.123358 6.170803 4.168832 6.126416 6.180688 2.098648 4.751461 3.748634 6.146031 4.946590 3.968066 4.571900 0.000000 2.891150 8.263631 6.083303 3.556939 2.056945 2.794194 2.487003 4.202797 1.089290 4.919052 2.158888 5.353983 5.927976 5.672869 2.832022 6.702524 6.482334 3.345373 2.879857 3.799095 6.941392 3.848103 4.570943 4.578843 3.737031 0.000000 4.366985 8.020197 7.630812 2.706904 2.102715 3.355813 3.059323 4.103780 1.092222 4.422857 2.175655 4.913741 5.166343 5.634033 3.956447 6.050427 6.462824 3.005606 4.428646 4.767003 6.632623 5.505013 5.770886 6.079074 4.048657 1.771791 0.000000 4.843578 6.536354 8.330452 2.417686 5.200380 2.661044 6.379029 6.438299 4.427970 1.088888 2.920497 2.161701 3.434196 2.629688 3.939887 4.590732 4.020655 5.268791 4.829308 4.698485 4.808927 6.117096 6.011960 6.607665 6.971290 4.954557 4.807579 0.000000 6.282531 6.558496 9.791916 2.356639 5.719060 3.937607 7.037205 6.784133 5.006913 1.092077 3.707627 2.166071 2.814233 3.299468 5.310855 4.153015 4.498171 5.560745 6.311484 5.944282 4.826669 7.627195 7.320251 8.051621 7.525054 5.766263 5.053759 1.773851 0.000000 7.497566 4.867125 9.868669 3.170094 5.080882 4.620207 6.371704 5.340536 5.019260 2.732553 4.189533 2.154168 1.084946 3.390186 5.747917 2.140813 3.870017 4.339868 7.024294 5.875212 3.380886 8.168672 7.189407 8.224555 6.427414 6.051556 4.997779 3.786767 2.715361 0.000000 5.345153 4.868437 7.109037 4.038187 5.292826 2.812986 6.245751 5.868986 5.094680 2.719148 3.710881 2.148110 3.387395 1.082781 3.444718 3.870052 2.143651 5.047430 4.570659 3.510759 3.380660 5.509702 4.662360 5.536012 6.494021 5.585062 5.818154 2.372331 3.559543 4.287601 0.000000 8.870030 2.861434 9.887863 5.277229 5.843266 5.832112 6.868076 5.122982 6.345960 4.683548 5.700508 3.413414 2.156861 3.869825 6.553946 1.082356 3.400330 4.669804 7.944754 6.126560 2.150201 8.810861 7.193710 8.467101 6.441686 7.355069 6.537590 5.550167 4.895529 2.475352 4.952344 0.000000 7.157145 2.861411 7.153436 5.847943 6.046734 4.549112 6.771525 5.691053 6.421704 4.677409 5.371390 3.410612 3.867615 2.156986 4.683055 3.401266 1.082520 5.351530 5.903739 3.935472 2.148518 6.440312 4.688003 5.908390 6.528823 6.992955 7.199097 4.701220 5.408195 4.952495 2.477781 4.289889 0.000000 5.959354 4.983950 7.348403 3.341122 2.143868 3.405540 3.244966 2.148828 2.878965 3.982965 2.890494 3.384705 3.077141 3.891583 3.896064 3.343498 4.115651 1.079901 5.088397 3.774221 3.851171 5.956615 4.860452 5.843149 3.157524 3.856154 3.193271 4.672880 4.724370 3.271388 4.552434 3.720255 4.899953 0.000000 4.880469 4.622126 4.875960 4.644941 3.349423 2.615898 3.818811 3.360257 3.918803 4.476354 3.371221 3.705008 4.279536 3.006966 2.139883 4.280987 3.002916 3.051616 3.378647 1.082643 3.683806 3.868347 2.146940 3.383083 3.765502 4.289721 4.885312 4.495869 5.525637 5.108596 3.077671 5.108353 3.096433 3.182354 0.000000 2.842050 9.519556 2.865704 6.953963 5.342404 4.612661 4.938900 6.511719 5.170609 7.416542 5.273498 7.579096 8.551997 7.053780 3.412539 9.002064 7.587108 6.270067 2.149313 3.866833 8.545263 1.081093 3.403519 2.153800 5.719091 4.372115 6.115705 6.892426 8.435779 9.130786 6.442553 9.866952 7.465660 6.920531 4.949415 0.000000 5.620530 5.982993 2.870551 6.917514 4.713813 4.569261 4.424103 4.319255 5.498853 6.878657 5.376965 6.158538 6.699696 5.277797 3.410813 6.476980 4.984204 4.651102 3.862233 2.149186 5.639760 3.399760 1.081917 2.151590 4.148005 5.471768 6.540206 6.736497 7.949026 7.538293 5.130578 7.179982 4.607036 5.187619 2.481692 4.295742 0.000000 6.578951 7.293493 5.414704 6.761437 3.129258 5.602171 2.100102 2.154465 4.473199 7.658075 5.426987 7.135989 7.094665 7.059345 4.928653 6.978056 6.948358 3.139416 5.353565 4.369589 6.896001 5.285442 4.260940 4.748283 1.078968 4.573685 5.020725 7.980112 8.583934 7.429941 7.355896 7.239521 7.184736 4.169265 4.455343 5.964507 4.262704 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109918 0.1250218 0.1043031 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.07D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.38D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1259 1259 1259 1259 1259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77905386022 -2653.85896366741 -0.079909807190 -2653.85853147449 0.000432192921 -2653.85959928684 -0.001067812350 -2653.85963356806 -0.000034281222 -2653.85964301608 -0.000009448018 -2653.85964505796 -0.000002041877 -2653.85964511957 -0.000000061615 -2653.85964514278 -0.000000023211 -2653.85964514463 -0.000000001843 -2653.85964514497 -0.000000000339 -2653.85964514467 0.000000000293 -2653.85964514477 -0.000000000098 -2653.85964514 13 2.645915753101e+03 -1.182656392544e+04 3.743997827373e+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. PT56109.200S Thu Jul 22 15:32:05 2021 GINC-DEPAZ09 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8596451 RMSD=4.541e-09 Dipole=1.0641107,-1.0512728,-0.6493122 Quadrupole=0.0622986,4.3688092,-4.4311078,-4.5643229,-2.4323895,-1.9202145 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.4233045415 -1.5044242631 -2.9679005863 0 3.8415675814 2.7369811807 2.3571934418 0 -4.3577311862 3.1259633841 -0.918057952 0 1.4577761274 -3.0404324526 -0.6711545102 0 -1.2153233449 -1.5858332772 1.4115082734 0 0.0455636636 -0.8725863021 -1.2692862177 0 -2.4388455714 -1.1573114468 1.8145979384 0 -0.8097601371 -0.2341815907 3.0872464356 0 -1.0769457944 -2.4761310975 0.2654505279 0 2.7332757747 -1.8998895755 -1.373492946 0 0.0435519039 -1.9753428762 -0.6432685272 0 3.0423623948 -0.7443919765 -0.4569787036 0 3.6082741054 -0.9605955839 0.8044667953 0 2.7406616996 0.5645313926 -0.8394542843 0 -1.0286757096 0.0332049135 -1.1776226275 0 3.85901373 0.0983733074 1.6709498639 0 2.9917619314 1.6375225412 0.0129082243 0 -0.2570736428 -1.0219421971 2.1836516008 0 -2.2059925548 -0.1066122594 -1.9233048107 0 -0.8936254184 1.1692073727 -0.3687909272 0 3.542242646 1.3934585926 1.2664182756 0 -3.2260476441 0.8379342044 -1.855554112 0 -1.9054054677 2.113950262 -0.2773637437 0 -3.0670836783 1.9389654229 -1.0245081707 0 -2.1414457888 -0.3534593883 2.8213012182 0 -2.0272978038 -2.4553538035 -0.2664825329 0 -0.8873541221 -3.4981155453 0.6009381936 0 2.3798423694 -1.5604863648 -2.3458962283 0 3.6003857308 -2.5474886142 -1.519670765 0 3.8427013 -1.970982159 1.1226969628 0 2.2826575165 0.7469593104 -1.8034909499 0 4.291832021 -0.0738075102 2.6479432848 0 2.7518872889 2.6495825376 -0.287164961 0 0.7983063203 -1.1968780709 2.0361513752 0 0.0157115544 1.2868048401 0.2068772987 0 -4.1286651296 0.7059628864 -2.4357496527 0 -1.7965444539 2.9744442062 0.3693540563 0 -2.9068914293 0.1654211266 3.3772041081