Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF5 gas EM64L-G16RevC.01 12-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523545/Gau-43711.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523545/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF5/opt-b3lyp #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 hexaconazole CONF5 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7416 1.7236 1.4036 0.9709 1.3374 1.4409 1.3373 1.3133 1.3106 1.3444 1.5366 1.5454 1.5357 1.5304 1.0915 1.0941 1.0916 1.0855 1.5264 1.0925 1.094 1.3955 1.3941 1.5222 1.091 1.0945 1.3868 1.383 1.0794 1.09 1.0913 1.0916 1.382 1.0806 1.3822 1.0808 1.079 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.4428 120.2033 109.3492 130.1948 102.9663 102.8201 106.1133 107.9281 110.2644 108.6838 112.6387 110.9913 115.793 109.9389 106.0818 109.5985 108.7113 106.237 111.4557 109.0982 107.8612 108.1234 112.5017 107.6926 115.6015 110.0133 107.3975 110.1126 107.7906 105.3656 125.806 118.4214 115.7618 111.9153 110.8517 109.2652 109.0662 109.5413 106.0247 122.7665 114.6741 122.5511 123.0402 118.5515 118.3945 111.5112 111.1642 111.4172 107.5196 107.609 107.4118 119.4001 120.0954 120.5043 119.1257 120.3131 120.5612 110.3157 123.042 126.6421 119.5266 120.3541 120.1192 114.5409 121.9087 123.5503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -161.2296 -44.8749 76.5111 175.4156 0.62 -58.0176 61.3082 178.0181 115.5493 -125.125 -8.4151 -0.9321 178.9492 -175.0414 4.8399 -0.1271 179.7509 0.7912 -179.0848 -0.4114 179.7129 -58.8589 176.2785 61.8136 -174.7032 60.4342 -54.0307 61.8778 -62.9848 -177.4498 72.4286 -47.4746 -166.2718 -172.9047 67.192 -51.6052 -48.5048 -168.408 72.7948 -175.5436 5.7076 66.1279 -112.6209 -55.9979 125.2534 -85.9334 39.5404 153.7234 39.1043 164.578 -81.239 154.8237 -79.7025 34.4805 -175.0601 62.9331 -53.5574 59.5171 -62.4897 -178.9802 -54.9307 -176.9375 66.572 -0.3367 -179.2294 178.4415 -0.4512 179.0637 0.4382 0.1905 -178.4351 179.4542 -60.5745 59.1968 -57.5217 62.4495 -177.7791 58.1107 178.0819 -62.1467 -178.6592 1.1592 0.3162 -179.8654 0.2017 -179.8129 178.8293 -1.1853 179.9805 0.1023 0.1629 -179.7154 179.7716 -0.3511 -0.2138 179.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1920.6417024791 37 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= 558 RedAO= T EigKep= 1.99D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.62D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00338 0.00466 0.00485 0.00618 0.00737 0.01037 0.01528 0.01573 0.01982 0.02191 0.02248 0.02280 0.02294 0.02318 0.02320 0.02326 0.02493 0.02591 0.02625 0.03191 0.03600 0.03740 0.03892 0.04216 0.04702 0.04833 0.04908 0.05073 0.05392 0.05528 0.05591 0.06033 0.07474 0.08292 0.08645 0.08744 0.08818 0.09520 0.12222 0.12530 0.12607 0.13097 0.15705 0.15980 0.16000 0.16000 0.16001 0.16005 0.16016 0.16044 0.16686 0.18024 0.19592 0.20811 0.21997 0.22206 0.22408 0.24005 0.24285 0.24618 0.24990 0.25290 0.27144 0.27854 0.28119 0.29139 0.29314 0.29825 0.30305 0.31864 0.32451 0.33514 0.34312 0.34355 0.34374 0.34552 0.34618 0.34642 0.34671 0.34800 0.34990 0.35418 0.35775 0.35900 0.35927 0.36108 0.36159 0.36512 0.38795 0.40511 0.43273 0.43876 0.44540 0.46421 0.48089 0.48484 0.49192 0.49898 0.53206 0.53565 0.56788 0.61366 0.63375 0.67584 -1.11885578e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35083 3.31511 2.69514 1.83870 2.57099 2.74887 2.54853 2.50423 2.49981 2.56566 2.91752 2.93460 2.92033 2.90924 2.06384 2.06796 2.06198 2.05192 2.90095 2.06785 2.07098 2.65055 2.64621 2.89333 2.06455 2.07288 2.63126 2.62572 2.04196 2.06634 2.06869 2.06901 2.62325 2.04263 2.62337 2.04475 2.03907 2.03923 1.88871 2.09970 1.90618 2.26965 1.79317 1.79635 1.84130 1.87434 1.92367 1.90402 1.97310 1.94229 2.00995 1.91417 1.84026 1.91937 1.90310 1.87061 1.94737 1.89830 1.87773 1.87914 1.95636 1.90405 2.01320 1.90523 1.88169 1.92201 1.88558 1.84851 2.19290 2.06761 2.02247 1.95879 1.92560 1.90386 1.90504 1.91387 1.85372 2.14316 1.99970 2.14007 2.14654 2.05751 2.07894 1.94506 1.93618 1.94108 1.88023 1.88140 1.87699 2.07782 2.09976 2.10559 2.07487 2.10681 2.10150 1.92737 2.14217 2.21364 2.08181 2.09680 2.10458 2.00154 2.12528 2.15636 -2.78855 -0.75932 1.35918 3.03536 0.01351 -1.04994 1.02039 3.08059 1.94377 -2.26909 -0.20889 -0.01902 3.11979 -3.02548 0.11333 -0.00409 3.13219 0.01535 -3.12332 -0.00688 3.14014 -1.05112 3.05632 1.04751 -3.06001 1.04743 -0.96139 1.05225 -1.12349 -3.13231 1.24786 -0.83387 -2.92802 -3.04785 1.15361 -0.94054 -0.85893 -2.94066 1.24838 -3.07570 0.08865 1.15172 -1.96712 -0.99817 2.16618 -1.53036 0.64406 2.64445 0.64267 2.81709 -1.46571 2.68904 -1.41972 0.58067 -3.08645 1.06809 -0.96186 1.03108 -1.09756 -3.12751 -0.98020 -3.10884 1.14440 -0.00907 -3.12535 3.11029 -0.00599 3.12229 0.00243 0.00125 -3.11861 3.13335 -1.05480 1.03350 -1.00952 1.08552 -3.10937 1.01449 3.10952 -1.08536 -3.11284 0.02272 0.00535 3.14092 0.00401 -3.13599 3.12361 -0.01639 3.13827 0.00026 0.00273 -3.13528 3.14044 -0.00476 -0.00274 3.13524 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 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 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00002 0.00013 0.00005 0.00008 -0.00003 0.00000 -0.00002 0.00007 0.00010 0.00008 0.00002 0.00005 0.00003 -0.00004 -0.00008 0.00007 0.00003 0.00008 0.00004 -0.00002 -0.00006 -0.00000 0.00001 -0.00000 -0.00007 -0.00006 -0.00007 -0.00001 -0.00000 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 3.35075 3.31509 2.69502 1.83874 2.57100 2.74900 2.54860 2.50424 2.49976 2.56564 2.91758 2.93459 2.92034 2.90926 2.06382 2.06795 2.06197 2.05190 2.90095 2.06785 2.07097 2.65052 2.64618 2.89333 2.06454 2.07287 2.63125 2.62570 2.04196 2.06633 2.06868 2.06900 2.62322 2.04265 2.62338 2.04474 2.03906 2.03923 1.88866 2.09977 1.90611 2.26962 1.79318 1.79633 1.84130 1.87455 1.92358 1.90397 1.97311 1.94222 2.00984 1.91416 1.84028 1.91944 1.90310 1.87067 1.94740 1.89832 1.87756 1.87923 1.95620 1.90424 2.01319 1.90517 1.88171 1.92199 1.88561 1.84854 2.19295 2.06752 2.02251 1.95877 1.92555 1.90387 1.90505 1.91388 1.85376 2.14320 1.99973 2.14000 2.14655 2.05748 2.07895 1.94505 1.93616 1.94107 1.88025 1.88142 1.87700 2.07788 2.09972 2.10557 2.07484 2.10684 2.10150 1.92741 2.14214 2.21363 2.08180 2.09682 2.10457 2.00156 2.12525 2.15637 -2.78841 -0.75913 1.35937 3.03537 0.01385 -1.04979 1.02068 3.08103 1.94351 -2.26921 -0.20886 -0.01949 3.11994 -3.02559 0.11384 -0.00419 3.13205 0.01573 -3.12359 -0.00705 3.14001 -1.05103 3.05642 1.04753 -3.06014 1.04730 -0.96158 1.05223 -1.12351 -3.13239 1.24757 -0.83426 -2.92861 -3.04805 1.15331 -0.94104 -0.85920 -2.94103 1.24781 -3.07589 0.08834 1.15159 -1.96736 -0.99819 2.16604 -1.53028 0.64406 2.64447 0.64270 2.81704 -1.46573 2.68917 -1.41967 0.58074 -3.08648 1.06810 -0.96188 1.03115 -1.09745 -3.12743 -0.98017 -3.10878 1.14443 -0.00911 -3.12543 3.11036 -0.00596 3.12237 0.00247 0.00123 -3.11867 3.13335 -1.05479 1.03350 -1.00958 1.08546 -3.10944 1.01448 3.10952 -1.08538 -3.11289 0.02269 0.00534 3.14092 0.00401 -3.13597 3.12365 -0.01633 3.13828 0.00026 0.00272 -3.13531 3.14044 -0.00475 -0.00276 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.000976 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.547692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7732 1.7543 1.4262 0.973 1.3605 1.4546 1.3486 1.3252 1.3228 1.3577 1.5439 1.5529 1.5454 1.5395 1.0921 1.0943 1.0912 1.0858 1.5351 1.0943 1.0959 1.4026 1.4003 1.5311 1.0925 1.0969 1.3924 1.3895 1.0806 1.0935 1.0947 1.0949 1.3882 1.0809 1.3882 1.082 1.079 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2151 120.304 109.216 130.0416 102.7409 102.9232 105.4986 107.3917 110.2183 109.0921 113.0506 111.2848 115.1618 109.6741 105.4393 109.972 109.0399 107.1783 111.5759 108.7648 107.586 107.6665 112.091 109.0942 115.348 109.1614 107.8127 110.1232 108.0359 105.9118 125.6441 118.4653 115.8788 112.2305 110.3289 109.083 109.1507 109.6568 106.2106 122.7941 114.5745 122.6171 122.9876 117.8864 119.1145 111.4439 110.9349 111.2159 107.7293 107.7966 107.5438 119.0504 120.3071 120.6415 118.8814 120.7115 120.407 110.43 122.7376 126.8322 119.2787 120.1376 120.5834 114.6797 121.7695 123.5501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -159.7721 -43.5056 77.8756 173.9131 0.7743 -60.1568 58.4639 176.505 111.3698 -130.0095 -11.9683 -1.0897 178.7509 -173.3472 6.4935 -0.2341 179.4613 0.8793 -178.9532 -0.3942 179.9165 -60.2245 175.1145 60.0178 -175.3256 60.0133 -55.0833 60.2897 -64.3713 -179.468 71.4969 -47.7773 -167.763 -174.629 66.0968 -53.8889 -49.213 -168.4872 71.5271 -176.2245 5.0793 65.9887 -112.7075 -57.1907 124.1132 -87.6829 36.9022 151.516 36.8223 161.4075 -83.9787 154.0708 -81.3441 33.2697 -176.8408 61.1972 -55.1105 59.0767 -62.8853 -179.193 -56.1611 -178.1231 65.5692 -0.5196 -179.0694 178.2064 -0.3434 178.894 0.1393 0.0716 -178.683 179.5279 -60.4355 59.2153 -57.8412 62.1955 -178.1538 58.126 178.1626 -62.1866 -178.3529 1.3017 0.3067 179.9613 0.2295 -179.6792 178.9696 -0.9391 179.8099 0.0151 0.1565 -179.6383 179.9341 -0.2729 -0.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486547326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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0.000000 5.829134 6.286202 5.956564 7.834392 8.288108 9.323331 5.531412 4.769582 6.927839 3.500829 5.096665 2.182660 5.195842 5.141719 1.093460 5.368922 5.311448 8.504008 5.420327 9.148914 4.813936 5.579479 7.458996 6.998468 3.795047 3.740548 2.494684 2.506355 6.798230 5.428678 0.000000 6.161336 6.492360 4.892856 7.250550 7.451200 8.811031 4.877166 4.271183 6.397081 2.809983 4.661667 2.177233 5.229902 4.453556 1.094701 5.594950 4.860921 8.109994 5.417871 8.391590 4.714685 4.950498 6.791203 6.732651 2.607100 3.093275 2.515427 3.077889 5.725988 4.398200 1.767216 0.000000 6.222985 7.640028 5.568355 7.788212 8.206542 9.566068 5.320976 4.237401 6.681448 2.804795 5.391872 2.180882 5.777542 5.600626 1.094872 6.325438 6.156980 8.670797 6.495353 9.252891 4.434980 4.754781 6.964861 6.819798 3.139765 2.541369 3.071967 2.529403 6.507319 5.653019 1.768111 1.766264 0.000000 2.760353 2.860688 5.861653 5.200282 5.992042 5.474243 4.772431 5.299905 5.200624 5.664848 3.424710 4.901137 2.150856 3.846599 5.967000 1.080915 3.393244 4.851176 2.150553 6.085087 4.893791 6.310168 6.275654 4.896724 6.032700 6.625083 3.974518 4.817058 6.057189 4.927010 5.819859 6.316988 6.890152 0.000000 5.621086 2.876569 4.674011 5.449252 5.244098 5.696129 4.685283 5.632704 5.724883 5.418084 3.427042 5.086773 3.852709 2.153392 5.578774 3.392719 1.082033 5.698321 2.149076 5.385055 6.062663 6.515763 6.539150 6.240309 4.952057 6.461711 4.115540 5.851498 4.672184 2.467922 5.726229 5.125549 6.615146 4.288986 0.000000 3.268120 6.354288 4.857635 2.134714 3.235723 2.150715 3.927889 4.992570 2.877630 6.294657 3.773985 6.631706 3.480381 4.691409 8.105647 4.202797 5.267450 1.079028 5.043582 3.154426 4.777581 5.374544 3.667948 2.561675 6.567394 7.119700 6.079607 6.614139 4.545490 5.291801 8.529797 8.352774 8.764624 4.482433 6.168339 0.000000 6.533263 7.120335 4.678398 3.138216 2.103906 2.151103 4.967746 6.482897 4.471854 7.391543 4.926141 8.071373 5.610680 4.774915 9.213199 6.099498 5.333335 3.138865 5.964980 1.079117 6.970420 6.683710 4.778892 5.198667 7.012208 8.266155 7.451448 8.594694 3.757347 4.637857 9.819582 8.948784 9.938472 6.856222 5.608243 4.167655 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018792 0.2616700 0.1863899 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= 575 574 575 575 575 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1900.9626990420 37 37 37 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 -0.0480276185 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1901.7011534833 37 37 37 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 -0.0483321638 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1897.9953155619 37 37 37 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 -0.0476839111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1899.7453551486 37 37 37 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 -0.0479066879 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1907.8429912086 37 37 37 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 -0.0485692813 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1904.2676290954 37 37 37 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 -0.0482710935 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1905.8599757770 37 37 37 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 -0.0484497332 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1905.6564433705 37 37 37 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 -0.0483985976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.4939142891 37 37 37 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 -0.0484755191 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.4536503633 37 37 37 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 -0.0484788078 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.6632078710 37 37 37 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 -0.0485098384 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.5062896497 37 37 37 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 -0.0484936310 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= 558 RedAO= T EigKep= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.31D-07 NBFU= 555 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= 575 574 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32352196746 -1703.51068519568 -0.187163228220 -1703.85744865183 -0.346763456150 -1703.88043559936 -0.022986947528 -1703.89800522165 -0.017569622284 -1703.89900389157 -0.000998669929 -1703.89911525545 -0.000111363880 -1703.89913153278 -0.000016277324 -1703.89913228483 -0.000000752056 -1703.89913241896 -0.000000134128 -1703.89913242320 -0.000000004242 -1703.89913242506 -0.000000001854 -1703.89913242502 0.000000000034 -1703.89913242508 -0.000000000052 -1703.89913242509 -0.000000000018 -1703.89913242507 0.000000000020 -1703.89913243 16 1.698969471726e+03 -7.851143062571e+03 2.527681410673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.15764553e-01 -6.69332712e-01 3.68228186e-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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002918411 -0.003766921 -0.013344266 -0.007876412 0.012110386 0.000396531 0.004208360 -0.003983746 0.011769769 0.008295080 -0.000451882 -0.008631119 0.008265840 -0.003778870 0.017162892 -0.015285506 0.000943791 -0.002475828 0.000548448 0.002374302 -0.009402789 0.003322420 -0.002342890 -0.003107099 0.006110501 -0.004129341 -0.005521551 0.002306202 -0.000873074 0.001541259 0.000000447 0.000250201 0.001667770 -0.001682367 0.001702261 -0.001373209 -0.001344582 0.001689578 0.003989660 0.000865360 -0.000973852 0.004836881 0.001595464 0.002601379 0.000925373 -0.001767842 0.002374390 -0.004376027 -0.000494055 0.000941466 0.005553324 0.000043468 0.003022753 -0.017184241 0.003487844 -0.005277245 -0.000346842 -0.011395778 -0.002123490 0.013491172 -0.000800416 0.000579789 -0.000334923 -0.000593036 -0.001052014 0.001088672 0.000311123 0.000196802 0.001806998 -0.000477217 0.001148244 0.000078743 -0.001494195 -0.000655422 0.001137144 0.001617787 -0.000254904 -0.000418112 -0.001242729 -0.000239659 0.000320132 0.000171503 -0.000181232 -0.001811687 -0.001506169 -0.000868558 0.000609095 0.000648273 -0.001260597 0.000075150 -0.000280063 0.002354894 -0.000734338 -0.000427872 -0.000266185 0.002347598 0.002086683 -0.000802768 -0.000519667 -0.000143490 0.000246263 -0.000363566 -0.000443589 0.000836950 0.000670014 0.000605186 0.000079422 -0.000036440 -0.000153081 -0.000170221 0.000513529 0.017184241 0.004639715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90223224208 -1703.90224579030 -0.000013548226 -1703.90224580640 -0.000000016099 -1703.90224592689 -0.000000120488 -1703.90224593715 -0.000000010263 -1703.90224593966 -0.000000002505 -1703.90224593979 -0.000000000134 -1703.90224593983 -0.000000000043 -1703.90224593983 0.000000000003 -1703.90224593990 -0.000000000067 -1703.90224594 10 1.698390208985e+03 -7.822405165693e+03 2.513654914750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT132164.200S Mon Jul 12 22:58:59 2021 -1.91874361e-01 -6.78450390e-01 3.62319219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9022459 5.012E-9 1.7E-5 -5.8015787,-0.4487276,6.2503063,-2.157568,-3.5930851,3.0679867 C01 [X(C14H17Cl2N3O1)] 0.677198 -0.1886593 -0.3663283 -0.000011717 0.000008861 0.000019818 0.000004163 -0.000007816 -0.000002113 0.000013684 0.000052279 -0.000042556 0.000000279 -0.000051320 0.000005983 -0.000021020 0.000023333 -0.000008331 0.000027688 -0.000020870 -0.000014485 -0.000009762 -0.000034576 0.000060914 0.000018684 -0.000014148 -0.000024821 0.000056731 -0.000005834 -0.000020915 0.000007549 0.000001196 0.000013698 -0.000008757 0.000019743 -0.000001844 -0.000003511 0.000003340 -0.000010206 0.000015757 -0.000013975 -0.000025345 -0.000000517 -0.000002146 -0.000009579 0.000004083 0.000003229 0.000005279 -0.000001716 0.000000865 0.000028231 0.000002852 -0.000008215 0.000006796 -0.000044734 0.000046821 0.000046682 -0.000001376 0.000001093 -0.000018031 -0.000001674 0.000005278 -0.000022829 -0.000002267 -0.000002670 0.000010849 -0.000000205 0.000004043 0.000004235 -0.000006965 0.000000342 0.000002126 -0.000012441 0.000020617 0.000008255 -0.000003694 -0.000000308 -0.000001763 -0.000006163 0.000001493 0.000000665 -0.000003769 -0.000004119 0.000003647 0.000000480 0.000000560 0.000004707 -0.000010145 -0.000007629 -0.000006783 0.000000633 -0.000003130 -0.000000363 -0.000001069 -0.000003950 0.000000283 -0.000000994 -0.000001445 -0.000003182 -0.000003728 -0.000000475 0.000000481 -0.000000380 0.000000785 -0.000003416 -0.000000419 0.000000597 -0.000002381 0.000002490 -0.000010733 -0.000001944 0.000001952 -0.000001116 -0.000001758 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization hexaconazole CONF5 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF5 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF5/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7732 1.7543 1.4262 0.973 1.3605 1.4546 1.3486 1.3252 1.3228 1.3577 1.5439 1.5529 1.5454 1.5395 1.0921 1.0943 1.0912 1.0858 1.5351 1.0943 1.0959 1.4026 1.4003 1.5311 1.0925 1.0969 1.3924 1.3895 1.0806 1.0935 1.0947 1.0949 1.3882 1.0809 1.3882 1.082 1.079 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2151 120.304 109.216 130.0416 102.7409 102.9232 105.4986 107.3917 110.2183 109.0921 113.0506 111.2848 115.1618 109.6741 105.4393 109.972 109.0399 107.1783 111.5759 108.7648 107.586 107.6665 112.091 109.0942 115.348 109.1614 107.8127 110.1232 108.0359 105.9118 125.6441 118.4653 115.8788 112.2305 110.3289 109.083 109.1507 109.6568 106.2106 122.7941 114.5745 122.6171 122.9876 117.8864 119.1145 111.4439 110.9349 111.2159 107.7293 107.7966 107.5438 119.0504 120.3071 120.6415 118.8814 120.7115 120.407 110.43 122.7376 126.8322 119.2787 120.1376 120.5834 114.6797 121.7695 123.5501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -159.7721 -43.5056 77.8756 173.9131 0.7743 -60.1568 58.4639 176.505 111.3698 -130.0095 -11.9683 -1.0897 178.7509 -173.3472 6.4935 -0.2341 179.4613 0.8793 -178.9532 -0.3942 179.9165 -60.2245 175.1145 60.0178 -175.3256 60.0133 -55.0833 60.2897 -64.3713 -179.468 71.4969 -47.7773 -167.763 -174.629 66.0968 -53.8889 -49.213 -168.4872 71.5271 -176.2245 5.0793 65.9887 -112.7075 -57.1907 124.1132 -87.6829 36.9022 151.516 36.8223 161.4075 -83.9787 154.0708 -81.3441 33.2697 -176.8408 61.1972 -55.1105 59.0767 -62.8853 -179.193 -56.1611 -178.1231 65.5692 -0.5196 -179.0694 178.2064 -0.3434 178.894 0.1393 0.0716 -178.683 179.5279 -60.4355 59.2153 -57.8412 62.1955 -178.1538 58.126 178.1626 -62.1866 -178.3529 1.3017 0.3067 179.9613 0.2295 -179.6792 178.9696 -0.9391 179.8099 0.0151 0.1565 -179.6383 179.9341 -0.2729 -0.1569 179.6361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00117 0.00231 0.00284 0.00337 0.00495 0.00546 0.00881 0.01146 0.01303 0.01716 0.01772 0.01825 0.02129 0.02329 0.02389 0.02521 0.02642 0.02985 0.03364 0.03674 0.03754 0.03847 0.03898 0.03991 0.04070 0.04365 0.04477 0.04559 0.04598 0.05196 0.05727 0.05966 0.07079 0.07237 0.07439 0.07624 0.07902 0.08122 0.08395 0.10183 0.10887 0.11356 0.11622 0.11759 0.11828 0.12125 0.12263 0.12734 0.13107 0.13838 0.14894 0.15926 0.16091 0.17266 0.18103 0.18260 0.18744 0.19392 0.19807 0.20538 0.21724 0.22115 0.22740 0.23657 0.24242 0.24875 0.25570 0.26062 0.26428 0.26896 0.27815 0.29331 0.29935 0.30689 0.32126 0.32315 0.32832 0.32879 0.33030 0.33374 0.33608 0.33845 0.33972 0.34085 0.35160 0.35299 0.36154 0.36465 0.36714 0.36872 0.37102 0.37456 0.39678 0.40042 0.40320 0.41611 0.43680 0.45902 0.46465 0.47727 0.48636 0.50584 0.51489 0.59879 0.63037 Angle between quadratic step and forces= 70.30 degrees. 1 2 0.00034310 0.00000007 0.00000005 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.35083 3.31511 2.69514 1.83870 2.57099 2.74887 2.54853 2.50423 2.49981 2.56566 2.91752 2.93460 2.92033 2.90924 2.06384 2.06796 2.06198 2.05192 2.90095 2.06785 2.07098 2.65055 2.64621 2.89333 2.06455 2.07288 2.63126 2.62572 2.04196 2.06634 2.06869 2.06901 2.62325 2.04263 2.62337 2.04475 2.03907 2.03923 1.88871 2.09970 1.90618 2.26965 1.79317 1.79635 1.84130 1.87434 1.92367 1.90402 1.97310 1.94229 2.00995 1.91417 1.84026 1.91937 1.90310 1.87061 1.94737 1.89830 1.87773 1.87914 1.95636 1.90405 2.01320 1.90523 1.88169 1.92201 1.88558 1.84851 2.19290 2.06761 2.02247 1.95879 1.92560 1.90386 1.90504 1.91387 1.85372 2.14316 1.99970 2.14007 2.14654 2.05751 2.07894 1.94506 1.93618 1.94108 1.88023 1.88140 1.87699 2.07782 2.09976 2.10559 2.07487 2.10681 2.10150 1.92737 2.14217 2.21364 2.08181 2.09680 2.10458 2.00154 2.12528 2.15636 -2.78855 -0.75932 1.35918 3.03536 0.01351 -1.04994 1.02039 3.08059 1.94377 -2.26909 -0.20889 -0.01902 3.11979 -3.02548 0.11333 -0.00409 3.13219 0.01535 -3.12332 -0.00688 3.14014 -1.05112 3.05632 1.04751 -3.06001 1.04743 -0.96139 1.05225 -1.12349 -3.13231 1.24786 -0.83387 -2.92802 -3.04785 1.15361 -0.94054 -0.85893 -2.94066 1.24838 -3.07570 0.08865 1.15172 -1.96712 -0.99817 2.16618 -1.53036 0.64406 2.64445 0.64267 2.81709 -1.46571 2.68904 -1.41972 0.58067 -3.08645 1.06809 -0.96186 1.03108 -1.09756 -3.12751 -0.98020 -3.10884 1.14440 -0.00907 -3.12535 3.11029 -0.00599 3.12229 0.00243 0.00125 -3.11861 3.13335 -1.05480 1.03350 -1.00952 1.08552 -3.10937 1.01449 3.10952 -1.08536 -3.11284 0.02272 0.00535 3.14092 0.00401 -3.13599 3.12361 -0.01639 3.13827 0.00026 0.00273 -3.13528 3.14044 -0.00476 -0.00274 3.13524 -0.00002 -0.00001 -0.00006 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 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 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00013 -0.00004 -0.00023 0.00003 -0.00002 0.00014 0.00006 -0.00002 -0.00009 -0.00003 0.00008 -0.00003 0.00008 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00007 -0.00007 -0.00007 0.00003 -0.00000 -0.00001 0.00022 -0.00004 -0.00007 0.00006 -0.00015 -0.00010 0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00000 -0.00002 -0.00015 0.00018 -0.00019 0.00019 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00004 0.00007 -0.00009 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00004 0.00007 0.00000 -0.00007 0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00003 -0.00000 0.00004 -0.00005 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00046 0.00047 0.00041 -0.00033 0.00027 0.00023 0.00044 0.00057 -0.00050 -0.00029 -0.00016 -0.00035 0.00018 0.00031 0.00083 -0.00010 -0.00012 0.00027 -0.00029 -0.00010 -0.00008 0.00002 0.00001 -0.00007 -0.00020 -0.00020 -0.00029 0.00000 -0.00000 -0.00009 -0.00029 -0.00038 -0.00061 -0.00022 -0.00031 -0.00055 -0.00029 -0.00038 -0.00062 -0.00019 -0.00037 -0.00019 -0.00037 -0.00003 -0.00022 0.00032 0.00028 0.00031 0.00032 0.00028 0.00030 0.00042 0.00038 0.00040 0.00018 0.00022 0.00018 0.00023 0.00027 0.00023 0.00018 0.00022 0.00018 -0.00006 -0.00015 0.00012 0.00002 0.00015 0.00014 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00010 -0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00013 -0.00004 -0.00023 0.00003 -0.00002 0.00014 0.00006 -0.00002 -0.00009 -0.00003 0.00008 -0.00003 0.00008 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00007 -0.00007 -0.00007 0.00003 -0.00000 -0.00001 0.00022 -0.00004 -0.00007 0.00006 -0.00015 -0.00010 0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00000 -0.00002 -0.00015 0.00018 -0.00019 0.00019 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00004 0.00007 -0.00009 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00004 0.00007 0.00000 -0.00007 0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00003 -0.00000 0.00004 -0.00005 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00046 0.00047 0.00041 -0.00033 0.00027 0.00023 0.00044 0.00057 -0.00050 -0.00029 -0.00016 -0.00035 0.00018 0.00031 0.00083 -0.00010 -0.00012 0.00027 -0.00029 -0.00010 -0.00008 0.00002 0.00001 -0.00007 -0.00020 -0.00020 -0.00029 0.00000 -0.00000 -0.00009 -0.00029 -0.00038 -0.00061 -0.00022 -0.00031 -0.00055 -0.00029 -0.00038 -0.00062 -0.00019 -0.00037 -0.00019 -0.00037 -0.00003 -0.00022 0.00032 0.00028 0.00031 0.00032 0.00028 0.00030 0.00042 0.00038 0.00040 0.00018 0.00022 0.00018 0.00023 0.00027 0.00023 0.00018 0.00022 0.00018 -0.00006 -0.00015 0.00012 0.00002 0.00015 0.00014 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00010 -0.00008 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 3.35070 3.31508 2.69491 1.83873 2.57098 2.74901 2.54859 2.50421 2.49972 2.56563 2.91760 2.93457 2.92041 2.90925 2.06381 2.06794 2.06196 2.05190 2.90095 2.06784 2.07097 2.65053 2.64619 2.89333 2.06454 2.07286 2.63127 2.62569 2.04196 2.06633 2.06867 2.06900 2.62320 2.04265 2.62338 2.04474 2.03907 2.03923 1.88869 2.09977 1.90611 2.26958 1.79319 1.79635 1.84129 1.87456 1.92364 1.90395 1.97317 1.94214 2.00986 1.91420 1.84025 1.91941 1.90309 1.87068 1.94737 1.89829 1.87758 1.87931 1.95617 1.90424 2.01319 1.90519 1.88168 1.92201 1.88560 1.84855 2.19297 2.06752 2.02250 1.95876 1.92556 1.90388 1.90505 1.91388 1.85376 2.14323 1.99971 2.14000 2.14656 2.05748 2.07895 1.94505 1.93616 1.94107 1.88025 1.88142 1.87701 2.07788 2.09972 2.10557 2.07484 2.10684 2.10150 1.92741 2.14212 2.21365 2.08180 2.09681 2.10457 2.00154 2.12526 2.15637 -2.78809 -0.75884 1.35959 3.03503 0.01378 -1.04970 1.02083 3.08117 1.94327 -2.26939 -0.20904 -0.01937 3.11997 -3.02517 0.11417 -0.00419 3.13207 0.01561 -3.12361 -0.00698 3.14005 -1.05110 3.05634 1.04744 -3.06021 1.04723 -0.96167 1.05226 -1.12349 -3.13240 1.24757 -0.83425 -2.92863 -3.04807 1.15330 -0.94109 -0.85922 -2.94104 1.24776 -3.07589 0.08828 1.15153 -1.96749 -0.99820 2.16597 -1.53003 0.64435 2.64476 0.64299 2.81737 -1.46540 2.68946 -1.41935 0.58107 -3.08628 1.06831 -0.96168 1.03132 -1.09728 -3.12727 -0.98002 -3.10862 1.14458 -0.00913 -3.12551 3.11041 -0.00597 3.12244 0.00258 0.00123 -3.11863 3.13338 -1.05477 1.03353 -1.00956 1.08548 -3.10941 1.01450 3.10954 -1.08535 -3.11295 0.02263 0.00534 3.14092 0.00401 -3.13599 3.12362 -0.01638 3.13829 0.00026 0.00273 -3.13530 3.14043 -0.00475 -0.00276 3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.001240 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.949893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7732 1.7543 1.4262 0.973 1.3605 1.4546 1.3486 1.3252 1.3228 1.3577 1.5439 1.5529 1.5454 1.5395 1.0921 1.0943 1.0912 1.0858 1.5351 1.0943 1.0959 1.4026 1.4003 1.5311 1.0925 1.0969 1.3924 1.3895 1.0806 1.0935 1.0947 1.0949 1.3882 1.0809 1.3882 1.082 1.079 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2151 120.304 109.216 130.0416 102.7409 102.9232 105.4986 107.3917 110.2183 109.0921 113.0506 111.2848 115.1618 109.6741 105.4393 109.972 109.0399 107.1783 111.5759 108.7648 107.586 107.6665 112.091 109.0942 115.348 109.1614 107.8127 110.1232 108.0359 105.9118 125.6441 118.4653 115.8788 112.2305 110.3289 109.083 109.1507 109.6568 106.2106 122.7941 114.5745 122.6171 122.9876 117.8864 119.1145 111.4439 110.9349 111.2159 107.7293 107.7966 107.5438 119.0504 120.3071 120.6415 118.8814 120.7115 120.407 110.43 122.7376 126.8322 119.2787 120.1376 120.5834 114.6797 121.7695 123.5501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -159.7721 -43.5056 77.8756 173.9131 0.7743 -60.1568 58.4639 176.505 111.3698 -130.0095 -11.9683 -1.0897 178.7509 -173.3472 6.4935 -0.2341 179.4613 0.8793 -178.9532 -0.3942 179.9165 -60.2245 175.1145 60.0178 -175.3256 60.0133 -55.0833 60.2897 -64.3713 -179.468 71.4969 -47.7773 -167.763 -174.629 66.0968 -53.8889 -49.213 -168.4872 71.5271 -176.2245 5.0793 65.9887 -112.7075 -57.1907 124.1132 -87.6829 36.9022 151.516 36.8223 161.4075 -83.9787 154.0708 -81.3441 33.2697 -176.8408 61.1972 -55.1105 59.0767 -62.8853 -179.193 -56.1611 -178.1231 65.5692 -0.5196 -179.0694 178.2064 -0.3434 178.894 0.1393 0.0716 -178.683 179.5279 -60.4355 59.2153 -57.8412 62.1955 -178.1538 58.126 178.1626 -62.1866 -178.3529 1.3017 0.3067 179.9613 0.2295 -179.6792 178.9696 -0.9391 179.8099 0.0151 0.1565 -179.6383 179.9341 -0.2729 -0.1569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.5062896497 37 37 37 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 -0.0484936310 0.000000 5.366665 0.000000 4.677404 6.691725 0.000000 3.832722 6.589016 2.972296 0.000000 5.016913 6.844195 2.857146 1.360511 0.000000 4.961425 6.434227 4.800760 2.194120 2.258740 0.000000 3.272020 6.119994 1.426208 2.487757 3.022083 4.447414 0.000000 3.449491 6.881802 2.365251 3.822430 4.474186 5.873780 1.543885 0.000000 3.272080 6.883234 2.402011 1.454642 2.442169 3.614000 1.552923 2.522610 0.000000 4.375303 6.819206 2.929590 5.084059 5.519469 7.009204 2.602843 1.539504 3.936474 0.000000 2.793852 4.576946 2.438371 2.893906 3.407100 4.239266 1.545371 2.576839 2.557742 3.139965 0.000000 4.144668 5.987274 4.038021 5.807518 6.351730 7.492736 3.443975 2.598114 4.791208 1.535115 3.305477 0.000000 1.773185 4.010941 3.780120 3.453162 4.272623 4.438325 2.623310 3.286953 3.189011 3.887693 1.402608 3.605491 0.000000 4.050813 4.014717 2.710208 3.654093 3.681795 4.583667 2.532172 3.580631 3.649143 3.689819 1.400314 3.748019 2.375441 0.000000 5.603674 6.558511 5.087683 7.194050 7.590177 8.828080 4.787158 3.946408 6.218394 2.545440 4.599251 1.531085 4.946924 4.693043 0.000000 2.671433 2.717803 4.879391 4.497910 5.162260 4.945815 3.901681 4.567472 4.498905 4.894711 2.451837 4.274329 1.392402 2.765718 5.370104 0.000000 4.539517 2.729495 4.093082 4.658743 4.680346 5.083582 3.839499 4.783982 4.841428 4.733059 2.451571 4.393184 2.770697 1.389470 5.129060 2.411465 0.000000 3.809993 6.327129 4.210674 1.348622 2.208519 1.322843 3.550976 4.835956 2.541444 6.089834 3.491635 6.576247 3.583049 4.211616 7.996745 4.351084 4.893107 0.000000 3.980832 1.754282 4.991980 5.003459 5.326047 5.240871 4.365883 5.177773 5.175351 5.244446 2.822694 4.620820 2.396441 2.391885 5.448078 1.388167 1.388228 4.941860 0.000000 5.521192 6.722838 4.070401 2.098175 1.325181 1.357690 4.123531 5.623996 3.488960 6.647319 4.127464 7.311588 4.737068 4.234960 8.547786 5.354715 4.913660 2.096801 5.425020 0.000000 2.725646 6.857217 3.319521 4.071398 4.983533 6.030830 2.170643 1.092139 2.748937 2.170579 2.854494 2.702220 3.077681 4.070349 4.159843 4.352427 5.111181 4.862053 5.215006 6.022103 0.000000 4.241544 7.918936 2.542561 4.026909 4.601852 6.197929 2.116756 1.094317 2.642826 2.160276 3.476996 3.478138 4.259177 4.427488 4.667728 5.586786 5.715632 5.163729 6.193772 5.848966 1.759620 0.000000 4.212513 7.909896 2.523732 2.080328 2.718168 4.215251 2.151894 2.772693 1.091151 4.180521 3.473704 5.290778 4.232725 4.445316 6.643210 5.561657 5.727489 3.263649 6.185768 3.892194 3.146076 2.439551 0.000000 2.582335 6.970813 3.352845 2.061419 3.312885 3.928893 2.204288 2.737353 1.085827 4.226326 2.920517 4.879409 3.077751 4.211336 6.384433 4.391195 5.260709 2.659091 5.320870 4.148170 2.515612 2.927680 1.773353 0.000000 5.044128 6.770378 2.487820 5.105472 5.267339 6.943807 2.690645 2.161795 4.145633 1.094258 3.191099 2.170214 4.220149 3.353787 2.787833 5.135869 4.436757 6.190627 5.215524 6.395643 3.048586 2.627675 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6.156980 8.670797 6.495353 9.252891 4.434980 4.754781 6.964861 6.819798 3.139765 2.541369 3.071967 2.529403 6.507319 5.653019 1.768111 1.766264 0.000000 2.760353 2.860688 5.861653 5.200282 5.992042 5.474243 4.772431 5.299905 5.200624 5.664848 3.424710 4.901137 2.150856 3.846599 5.967000 1.080915 3.393244 4.851176 2.150553 6.085087 4.893791 6.310168 6.275654 4.896724 6.032700 6.625083 3.974518 4.817058 6.057189 4.927010 5.819859 6.316988 6.890152 0.000000 5.621086 2.876569 4.674011 5.449252 5.244098 5.696129 4.685283 5.632704 5.724883 5.418084 3.427042 5.086773 3.852709 2.153392 5.578774 3.392719 1.082033 5.698321 2.149076 5.385055 6.062663 6.515763 6.539150 6.240309 4.952057 6.461711 4.115540 5.851498 4.672184 2.467922 5.726229 5.125549 6.615146 4.288986 0.000000 3.268120 6.354288 4.857635 2.134714 3.235723 2.150715 3.927889 4.992570 2.877630 6.294657 3.773985 6.631706 3.480381 4.691409 8.105647 4.202797 5.267450 1.079028 5.043582 3.154426 4.777581 5.374544 3.667948 2.561675 6.567394 7.119700 6.079607 6.614139 4.545490 5.291801 8.529797 8.352774 8.764624 4.482433 6.168339 0.000000 6.533263 7.120335 4.678398 3.138216 2.103906 2.151103 4.967746 6.482897 4.471854 7.391543 4.926141 8.071373 5.610680 4.774915 9.213199 6.099498 5.333335 3.138865 5.964980 1.079117 6.970420 6.683710 4.778892 5.198667 7.012208 8.266155 7.451448 8.594694 3.757347 4.637857 9.819582 8.948784 9.938472 6.856222 5.608243 4.167655 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018792 0.2616700 0.1863899 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= 558 RedAO= T EigKep= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.31D-07 NBFU= 555 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= 575 574 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90224593979 -1703.90224594 1 1.698390208818e+03 -7.822405166743e+03 2.513654915967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 840000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.68% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.18D+02 6.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 6.37D+01 1.52D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.52D-01 7.01D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 4.25D-03 3.96D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.89D-06 3.30D-04. 103 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.60D-08 1.03D-05. 41 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.95D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.45D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 702 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.213 -8.447 227.351 0.512 -4.784 194.071 256.455 -22.193 345.080 -2.508 -4.392 347.241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100472S Tue Jul 13 00:53:39 2021 -1.91874125e-01 -6.78450469e-01 3.62319752e-01 1.97212652e+02 -8.44748269e+00 2.27351308e+02 5.12013887e-01 -4.78380433e+00 1.94070845e+02 -3.0317 -0.0022 -0.0020 -0.0009 0.9826 4.5368 26.4368 35.0689 41.6163 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4207 35.0599 41.6153 51.3572 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF5/opt-b3 #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 hexaconazole CONF5 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.5062896497 37 37 37 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 -0.0484936310 0.000000 5.366665 0.000000 4.677404 6.691725 0.000000 3.832722 6.589016 2.972296 0.000000 5.016913 6.844195 2.857146 1.360511 0.000000 4.961425 6.434227 4.800760 2.194120 2.258740 0.000000 3.272020 6.119994 1.426208 2.487757 3.022083 4.447414 0.000000 3.449491 6.881802 2.365251 3.822430 4.474186 5.873780 1.543885 0.000000 3.272080 6.883234 2.402011 1.454642 2.442169 3.614000 1.552923 2.522610 0.000000 4.375303 6.819206 2.929590 5.084059 5.519469 7.009204 2.602843 1.539504 3.936474 0.000000 2.793852 4.576946 2.438371 2.893906 3.407100 4.239266 1.545371 2.576839 2.557742 3.139965 0.000000 4.144668 5.987274 4.038021 5.807518 6.351730 7.492736 3.443975 2.598114 4.791208 1.535115 3.305477 0.000000 1.773185 4.010941 3.780120 3.453162 4.272623 4.438325 2.623310 3.286953 3.189011 3.887693 1.402608 3.605491 0.000000 4.050813 4.014717 2.710208 3.654093 3.681795 4.583667 2.532172 3.580631 3.649143 3.689819 1.400314 3.748019 2.375441 0.000000 5.603674 6.558511 5.087683 7.194050 7.590177 8.828080 4.787158 3.946408 6.218394 2.545440 4.599251 1.531085 4.946924 4.693043 0.000000 2.671433 2.717803 4.879391 4.497910 5.162260 4.945815 3.901681 4.567472 4.498905 4.894711 2.451837 4.274329 1.392402 2.765718 5.370104 0.000000 4.539517 2.729495 4.093082 4.658743 4.680346 5.083582 3.839499 4.783982 4.841428 4.733059 2.451571 4.393184 2.770697 1.389470 5.129060 2.411465 0.000000 3.809993 6.327129 4.210674 1.348622 2.208519 1.322843 3.550976 4.835956 2.541444 6.089834 3.491635 6.576247 3.583049 4.211616 7.996745 4.351084 4.893107 0.000000 3.980832 1.754282 4.991980 5.003459 5.326047 5.240871 4.365883 5.177773 5.175351 5.244446 2.822694 4.620820 2.396441 2.391885 5.448078 1.388167 1.388228 4.941860 0.000000 5.521192 6.722838 4.070401 2.098175 1.325181 1.357690 4.123531 5.623996 3.488960 6.647319 4.127464 7.311588 4.737068 4.234960 8.547786 5.354715 4.913660 2.096801 5.425020 0.000000 2.725646 6.857217 3.319521 4.071398 4.983533 6.030830 2.170643 1.092139 2.748937 2.170579 2.854494 2.702220 3.077681 4.070349 4.159843 4.352427 5.111181 4.862053 5.215006 6.022103 0.000000 4.241544 7.918936 2.542561 4.026909 4.601852 6.197929 2.116756 1.094317 2.642826 2.160276 3.476996 3.478138 4.259177 4.427488 4.667728 5.586786 5.715632 5.163729 6.193772 5.848966 1.759620 0.000000 4.212513 7.909896 2.523732 2.080328 2.718168 4.215251 2.151894 2.772693 1.091151 4.180521 3.473704 5.290778 4.232725 4.445316 6.643210 5.561657 5.727489 3.263649 6.185768 3.892194 3.146076 2.439551 0.000000 2.582335 6.970813 3.352845 2.061419 3.312885 3.928893 2.204288 2.737353 1.085827 4.226326 2.920517 4.879409 3.077751 4.211336 6.384433 4.391195 5.260709 2.659091 5.320870 4.148170 2.515612 2.927680 1.773353 0.000000 5.044128 6.770378 2.487820 5.105472 5.267339 6.943807 2.690645 2.161795 4.145633 1.094258 3.191099 2.170214 4.220149 3.353787 2.787833 5.135869 4.436757 6.190627 5.215524 6.395643 3.048586 2.627675 4.335176 4.677497 0.000000 5.140453 7.855268 3.673026 5.884170 6.326649 7.911371 3.465721 2.145540 4.620422 1.095918 4.198077 2.144616 4.890320 4.770255 2.733187 5.918253 5.813858 6.944791 6.313377 7.521519 2.640097 2.309672 4.660671 4.850972 1.748137 0.000000 3.695529 4.903370 3.895507 5.381116 5.898439 6.838159 3.225667 2.869834 4.587837 2.171510 2.617159 1.092511 2.805573 2.918188 2.152972 3.284502 3.379539 6.012426 3.536544 6.717741 2.961382 3.901823 5.268356 4.700818 2.528832 3.057744 0.000000 3.779957 6.330093 4.700819 6.066670 6.808474 7.765973 3.846463 2.806648 4.958928 2.158905 3.747048 1.096921 3.707975 4.459247 2.162720 4.396877 5.052185 6.729378 5.016691 7.746582 2.479483 3.641107 5.474865 4.807540 3.068247 2.500694 1.750978 0.000000 5.008363 6.754667 0.973001 2.510688 2.029711 4.119612 1.961722 3.200017 2.424756 3.888023 2.742588 4.914499 4.050392 2.855002 5.974001 5.069801 4.162709 3.735785 5.102962 3.228489 4.050800 3.316017 2.531748 3.484150 3.420891 4.642780 4.643285 5.561724 0.000000 4.919932 4.864483 2.256069 3.864673 3.566938 4.898202 2.672906 3.716193 3.852176 3.694540 2.131649 4.054852 3.354769 1.080560 4.832345 3.846150 2.135246 4.644409 3.368901 4.249544 4.446211 4.382837 4.430869 4.621474 3.068704 4.692027 3.419382 4.913387 2.346170 0.000000 5.829134 6.286202 5.956564 7.834392 8.288108 9.323331 5.531412 4.769582 6.927839 3.500829 5.096665 2.182660 5.195842 5.141719 1.093460 5.368922 5.311448 8.504008 5.420327 9.148914 4.813936 5.579479 7.458996 6.998468 3.795047 3.740548 2.494684 2.506355 6.798230 5.428678 0.000000 6.161336 6.492360 4.892856 7.250550 7.451200 8.811031 4.877166 4.271183 6.397081 2.809983 4.661667 2.177233 5.229902 4.453556 1.094701 5.594950 4.860921 8.109994 5.417871 8.391590 4.714685 4.950498 6.791203 6.732651 2.607100 3.093275 2.515427 3.077889 5.725988 4.398200 1.767216 0.000000 6.222985 7.640028 5.568355 7.788212 8.206542 9.566068 5.320976 4.237401 6.681448 2.804795 5.391872 2.180882 5.777542 5.600626 1.094872 6.325438 6.156980 8.670797 6.495353 9.252891 4.434980 4.754781 6.964861 6.819798 3.139765 2.541369 3.071967 2.529403 6.507319 5.653019 1.768111 1.766264 0.000000 2.760353 2.860688 5.861653 5.200282 5.992042 5.474243 4.772431 5.299905 5.200624 5.664848 3.424710 4.901137 2.150856 3.846599 5.967000 1.080915 3.393244 4.851176 2.150553 6.085087 4.893791 6.310168 6.275654 4.896724 6.032700 6.625083 3.974518 4.817058 6.057189 4.927010 5.819859 6.316988 6.890152 0.000000 5.621086 2.876569 4.674011 5.449252 5.244098 5.696129 4.685283 5.632704 5.724883 5.418084 3.427042 5.086773 3.852709 2.153392 5.578774 3.392719 1.082033 5.698321 2.149076 5.385055 6.062663 6.515763 6.539150 6.240309 4.952057 6.461711 4.115540 5.851498 4.672184 2.467922 5.726229 5.125549 6.615146 4.288986 0.000000 3.268120 6.354288 4.857635 2.134714 3.235723 2.150715 3.927889 4.992570 2.877630 6.294657 3.773985 6.631706 3.480381 4.691409 8.105647 4.202797 5.267450 1.079028 5.043582 3.154426 4.777581 5.374544 3.667948 2.561675 6.567394 7.119700 6.079607 6.614139 4.545490 5.291801 8.529797 8.352774 8.764624 4.482433 6.168339 0.000000 6.533263 7.120335 4.678398 3.138216 2.103906 2.151103 4.967746 6.482897 4.471854 7.391543 4.926141 8.071373 5.610680 4.774915 9.213199 6.099498 5.333335 3.138865 5.964980 1.079117 6.970420 6.683710 4.778892 5.198667 7.012208 8.266155 7.451448 8.594694 3.757347 4.637857 9.819582 8.948784 9.938472 6.856222 5.608243 4.167655 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018792 0.2616700 0.1863899 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= 558 RedAO= T EigKep= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.31D-07 NBFU= 555 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= 575 574 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90224593990 -1703.90224594 1 1.698390208954e+03 -7.822405165681e+03 2.513654914767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT879.100S Tue Jul 13 00:54:41 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9022459 RMSD=5.165e-09 Dipole=0.677198,-0.1886591,-0.3663276 Quadrupole=-5.8015805,-0.4487262,6.2503067,-2.1575695,-3.5930861,3.0679872 PG=C01 [X(C14H17Cl2N3O1)] 0 0.2758287815 0.0676927202 -2.5654895816 0 -2.1679413362 3.8310999618 0.3782911762 0 1.3405273451 -1.7303759502 1.6191820553 0 -0.9123008364 -2.6191628167 -0.1040037081 0 -1.2304511863 -2.899982031 1.1886337514 0 -3.1025830949 -2.5225703435 -0.0174292403 0 1.1641142091 -1.3011643043 0.270580748 0 2.5891890316 -1.096993136 -0.2871445316 0 0.4785308864 -2.4620349124 -0.5000853742 0 3.4388191222 -0.0496066734 0.4552733841 0 0.3073497507 -0.0157764015 0.2269377047 0 3.2847891088 1.3943070894 -0.0426890437 0 -0.1257238773 0.6387818142 -0.935521038 0 -0.0610504134 0.5822225405 1.4383657039 0 4.2163960604 2.3626451089 0.6912400569 0 -0.881980091 1.8074098721 -0.9013322463 0 -0.8100105419 1.7504617756 1.5083857519 0 -2.0441087284 -2.3843511628 -0.7987372864 0 -1.219574654 2.3561064707 0.3282892071 0 -2.5538807151 -2.8319591351 1.1852870489 0 2.5362756355 -0.849333187 -1.3495161143 0 3.0761675678 -2.0736866259 -0.2068269031 0 1.0170938594 -3.380792092 -0.2625039613 0 0.4981014281 -2.3065605681 -1.5745459212 0 3.2206479111 -0.1038007416 1.526191377 0 4.4915165174 -0.3349474185 0.3482914035 0 2.2520206347 1.729422981 0.0784193172 0 3.4929482899 1.4265331304 -1.1191956565 0 0.5231101566 -2.1728133693 1.9069466132 0 0.2740097752 0.1168217314 2.3541971868 0 4.1021637926 3.3851815821 0.3210712578 0 4.0042656953 2.3712364916 1.7651571417 0 5.2654442743 2.0760518313 0.5643312518 0 -1.19544186 2.2813753923 -1.8208298997 0 -1.069792387 2.1838269356 2.4652054423 0 -2.0424393978 -2.1202406065 -1.8449420731 0 -3.1345017117 -3.0159758847 2.0760787333 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF5/opt-b3 #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 hexaconazole CONF5 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1906.5062896497 37 37 37 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 -0.0484936310 0.000000 5.366665 0.000000 4.677404 6.691725 0.000000 3.832722 6.589016 2.972296 0.000000 5.016913 6.844195 2.857146 1.360511 0.000000 4.961425 6.434227 4.800760 2.194120 2.258740 0.000000 3.272020 6.119994 1.426208 2.487757 3.022083 4.447414 0.000000 3.449491 6.881802 2.365251 3.822430 4.474186 5.873780 1.543885 0.000000 3.272080 6.883234 2.402011 1.454642 2.442169 3.614000 1.552923 2.522610 0.000000 4.375303 6.819206 2.929590 5.084059 5.519469 7.009204 2.602843 1.539504 3.936474 0.000000 2.793852 4.576946 2.438371 2.893906 3.407100 4.239266 1.545371 2.576839 2.557742 3.139965 0.000000 4.144668 5.987274 4.038021 5.807518 6.351730 7.492736 3.443975 2.598114 4.791208 1.535115 3.305477 0.000000 1.773185 4.010941 3.780120 3.453162 4.272623 4.438325 2.623310 3.286953 3.189011 3.887693 1.402608 3.605491 0.000000 4.050813 4.014717 2.710208 3.654093 3.681795 4.583667 2.532172 3.580631 3.649143 3.689819 1.400314 3.748019 2.375441 0.000000 5.603674 6.558511 5.087683 7.194050 7.590177 8.828080 4.787158 3.946408 6.218394 2.545440 4.599251 1.531085 4.946924 4.693043 0.000000 2.671433 2.717803 4.879391 4.497910 5.162260 4.945815 3.901681 4.567472 4.498905 4.894711 2.451837 4.274329 1.392402 2.765718 5.370104 0.000000 4.539517 2.729495 4.093082 4.658743 4.680346 5.083582 3.839499 4.783982 4.841428 4.733059 2.451571 4.393184 2.770697 1.389470 5.129060 2.411465 0.000000 3.809993 6.327129 4.210674 1.348622 2.208519 1.322843 3.550976 4.835956 2.541444 6.089834 3.491635 6.576247 3.583049 4.211616 7.996745 4.351084 4.893107 0.000000 3.980832 1.754282 4.991980 5.003459 5.326047 5.240871 4.365883 5.177773 5.175351 5.244446 2.822694 4.620820 2.396441 2.391885 5.448078 1.388167 1.388228 4.941860 0.000000 5.521192 6.722838 4.070401 2.098175 1.325181 1.357690 4.123531 5.623996 3.488960 6.647319 4.127464 7.311588 4.737068 4.234960 8.547786 5.354715 4.913660 2.096801 5.425020 0.000000 2.725646 6.857217 3.319521 4.071398 4.983533 6.030830 2.170643 1.092139 2.748937 2.170579 2.854494 2.702220 3.077681 4.070349 4.159843 4.352427 5.111181 4.862053 5.215006 6.022103 0.000000 4.241544 7.918936 2.542561 4.026909 4.601852 6.197929 2.116756 1.094317 2.642826 2.160276 3.476996 3.478138 4.259177 4.427488 4.667728 5.586786 5.715632 5.163729 6.193772 5.848966 1.759620 0.000000 4.212513 7.909896 2.523732 2.080328 2.718168 4.215251 2.151894 2.772693 1.091151 4.180521 3.473704 5.290778 4.232725 4.445316 6.643210 5.561657 5.727489 3.263649 6.185768 3.892194 3.146076 2.439551 0.000000 2.582335 6.970813 3.352845 2.061419 3.312885 3.928893 2.204288 2.737353 1.085827 4.226326 2.920517 4.879409 3.077751 4.211336 6.384433 4.391195 5.260709 2.659091 5.320870 4.148170 2.515612 2.927680 1.773353 0.000000 5.044128 6.770378 2.487820 5.105472 5.267339 6.943807 2.690645 2.161795 4.145633 1.094258 3.191099 2.170214 4.220149 3.353787 2.787833 5.135869 4.436757 6.190627 5.215524 6.395643 3.048586 2.627675 4.335176 4.677497 0.000000 5.140453 7.855268 3.673026 5.884170 6.326649 7.911371 3.465721 2.145540 4.620422 1.095918 4.198077 2.144616 4.890320 4.770255 2.733187 5.918253 5.813858 6.944791 6.313377 7.521519 2.640097 2.309672 4.660671 4.850972 1.748137 0.000000 3.695529 4.903370 3.895507 5.381116 5.898439 6.838159 3.225667 2.869834 4.587837 2.171510 2.617159 1.092511 2.805573 2.918188 2.152972 3.284502 3.379539 6.012426 3.536544 6.717741 2.961382 3.901823 5.268356 4.700818 2.528832 3.057744 0.000000 3.779957 6.330093 4.700819 6.066670 6.808474 7.765973 3.846463 2.806648 4.958928 2.158905 3.747048 1.096921 3.707975 4.459247 2.162720 4.396877 5.052185 6.729378 5.016691 7.746582 2.479483 3.641107 5.474865 4.807540 3.068247 2.500694 1.750978 0.000000 5.008363 6.754667 0.973001 2.510688 2.029711 4.119612 1.961722 3.200017 2.424756 3.888023 2.742588 4.914499 4.050392 2.855002 5.974001 5.069801 4.162709 3.735785 5.102962 3.228489 4.050800 3.316017 2.531748 3.484150 3.420891 4.642780 4.643285 5.561724 0.000000 4.919932 4.864483 2.256069 3.864673 3.566938 4.898202 2.672906 3.716193 3.852176 3.694540 2.131649 4.054852 3.354769 1.080560 4.832345 3.846150 2.135246 4.644409 3.368901 4.249544 4.446211 4.382837 4.430869 4.621474 3.068704 4.692027 3.419382 4.913387 2.346170 0.000000 5.829134 6.286202 5.956564 7.834392 8.288108 9.323331 5.531412 4.769582 6.927839 3.500829 5.096665 2.182660 5.195842 5.141719 1.093460 5.368922 5.311448 8.504008 5.420327 9.148914 4.813936 5.579479 7.458996 6.998468 3.795047 3.740548 2.494684 2.506355 6.798230 5.428678 0.000000 6.161336 6.492360 4.892856 7.250550 7.451200 8.811031 4.877166 4.271183 6.397081 2.809983 4.661667 2.177233 5.229902 4.453556 1.094701 5.594950 4.860921 8.109994 5.417871 8.391590 4.714685 4.950498 6.791203 6.732651 2.607100 3.093275 2.515427 3.077889 5.725988 4.398200 1.767216 0.000000 6.222985 7.640028 5.568355 7.788212 8.206542 9.566068 5.320976 4.237401 6.681448 2.804795 5.391872 2.180882 5.777542 5.600626 1.094872 6.325438 6.156980 8.670797 6.495353 9.252891 4.434980 4.754781 6.964861 6.819798 3.139765 2.541369 3.071967 2.529403 6.507319 5.653019 1.768111 1.766264 0.000000 2.760353 2.860688 5.861653 5.200282 5.992042 5.474243 4.772431 5.299905 5.200624 5.664848 3.424710 4.901137 2.150856 3.846599 5.967000 1.080915 3.393244 4.851176 2.150553 6.085087 4.893791 6.310168 6.275654 4.896724 6.032700 6.625083 3.974518 4.817058 6.057189 4.927010 5.819859 6.316988 6.890152 0.000000 5.621086 2.876569 4.674011 5.449252 5.244098 5.696129 4.685283 5.632704 5.724883 5.418084 3.427042 5.086773 3.852709 2.153392 5.578774 3.392719 1.082033 5.698321 2.149076 5.385055 6.062663 6.515763 6.539150 6.240309 4.952057 6.461711 4.115540 5.851498 4.672184 2.467922 5.726229 5.125549 6.615146 4.288986 0.000000 3.268120 6.354288 4.857635 2.134714 3.235723 2.150715 3.927889 4.992570 2.877630 6.294657 3.773985 6.631706 3.480381 4.691409 8.105647 4.202797 5.267450 1.079028 5.043582 3.154426 4.777581 5.374544 3.667948 2.561675 6.567394 7.119700 6.079607 6.614139 4.545490 5.291801 8.529797 8.352774 8.764624 4.482433 6.168339 0.000000 6.533263 7.120335 4.678398 3.138216 2.103906 2.151103 4.967746 6.482897 4.471854 7.391543 4.926141 8.071373 5.610680 4.774915 9.213199 6.099498 5.333335 3.138865 5.964980 1.079117 6.970420 6.683710 4.778892 5.198667 7.012208 8.266155 7.451448 8.594694 3.757347 4.637857 9.819582 8.948784 9.938472 6.856222 5.608243 4.167655 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018792 0.2616700 0.1863899 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= 558 RedAO= T EigKep= 2.21D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.31D-07 NBFU= 555 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= 575 574 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90224593990 -1703.90224594 1 1.698390208954e+03 -7.822405165681e+03 2.513654914767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9798 248.98 0.0029 0.000 81 83 0.25099 81 84 0.30328 82 83 0.46314 82 84 -0.34526 -1703.71924317 2 Singlet-A 5.4965 225.57 0.0832 0.000 81 83 -0.25509 81 84 0.17280 82 83 0.39503 82 84 0.48162 3 Singlet-A 5.6346 220.04 0.0008 0.000 82 85 0.21398 82 86 0.65449 4 Singlet-A 5.7902 214.13 0.0157 0.000 79 83 -0.10994 80 83 0.61872 80 84 0.10854 81 83 0.27358 5 Singlet-A 5.8456 212.10 0.0111 0.000 82 85 0.65440 82 86 -0.21843 6 Singlet-A 5.8745 211.05 0.0107 0.000 79 84 -0.11752 80 83 -0.10074 80 84 0.60269 81 84 0.27194 82 83 -0.12488 7 Singlet-A 5.9669 207.79 0.0039 0.000 80 86 -0.14159 81 85 0.19662 81 86 0.63696 8 Singlet-A 6.0217 205.89 0.0063 0.000 78 83 -0.32517 79 83 0.58482 80 83 0.10257 9 Singlet-A 6.0702 204.25 0.0131 0.000 78 84 0.11417 78 85 0.52420 78 86 -0.11376 79 85 0.35148 80 85 -0.10383 81 85 -0.11543 10 Singlet-A 6.0973 203.34 0.0132 0.000 78 84 -0.32204 79 84 0.56371 81 84 0.19294 PT46402.300S Tue Jul 13 01:49:59 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazoleCONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9022459 RMSD=4.926e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.2758287815 0.0676927202 -2.5654895816 0 -2.1679413362 3.8310999618 0.3782911762 0 1.3405273451 -1.7303759502 1.6191820553 0 -0.9123008364 -2.6191628167 -0.1040037081 0 -1.2304511863 -2.899982031 1.1886337514 0 -3.1025830949 -2.5225703435 -0.0174292403 0 1.1641142091 -1.3011643043 0.270580748 0 2.5891890316 -1.096993136 -0.2871445316 0 0.4785308864 -2.4620349124 -0.5000853742 0 3.4388191222 -0.0496066734 0.4552733841 0 0.3073497507 -0.0157764015 0.2269377047 0 3.2847891088 1.3943070894 -0.0426890437 0 -0.1257238773 0.6387818142 -0.935521038 0 -0.0610504134 0.5822225405 1.4383657039 0 4.2163960604 2.3626451089 0.6912400569 0 -0.881980091 1.8074098721 -0.9013322463 0 -0.8100105419 1.7504617756 1.5083857519 0 -2.0441087284 -2.3843511628 -0.7987372864 0 -1.219574654 2.3561064707 0.3282892071 0 -2.5538807151 -2.8319591351 1.1852870489 0 2.5362756355 -0.849333187 -1.3495161143 0 3.0761675678 -2.0736866259 -0.2068269031 0 1.0170938594 -3.380792092 -0.2625039613 0 0.4981014281 -2.3065605681 -1.5745459212 0 3.2206479111 -0.1038007416 1.526191377 0 4.4915165174 -0.3349474185 0.3482914035 0 2.2520206347 1.729422981 0.0784193172 0 3.4929482899 1.4265331304 -1.1191956565 0 0.5231101566 -2.1728133693 1.9069466132 0 0.2740097752 0.1168217314 2.3541971868 0 4.1021637926 3.3851815821 0.3210712578 0 4.0042656953 2.3712364916 1.7651571417 0 5.2654442743 2.0760518313 0.5643312518 0 -1.19544186 2.2813753923 -1.8208298997 0 -1.069792387 2.1838269356 2.4652054423 0 -2.0424393978 -2.1202406065 -1.8449420731 0 -3.1345017117 -3.0159758847 2.0760787333 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF5/opt-b3 #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 hexaconazole CONF5 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1906.5062896497 37 37 37 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 -0.0484936310 0.000000 5.366665 0.000000 4.677404 6.691725 0.000000 3.832722 6.589016 2.972296 0.000000 5.016913 6.844195 2.857146 1.360511 0.000000 4.961425 6.434227 4.800760 2.194120 2.258740 0.000000 3.272020 6.119994 1.426208 2.487757 3.022083 4.447414 0.000000 3.449491 6.881802 2.365251 3.822430 4.474186 5.873780 1.543885 0.000000 3.272080 6.883234 2.402011 1.454642 2.442169 3.614000 1.552923 2.522610 0.000000 4.375303 6.819206 2.929590 5.084059 5.519469 7.009204 2.602843 1.539504 3.936474 0.000000 2.793852 4.576946 2.438371 2.893906 3.407100 4.239266 1.545371 2.576839 2.557742 3.139965 0.000000 4.144668 5.987274 4.038021 5.807518 6.351730 7.492736 3.443975 2.598114 4.791208 1.535115 3.305477 0.000000 1.773185 4.010941 3.780120 3.453162 4.272623 4.438325 2.623310 3.286953 3.189011 3.887693 1.402608 3.605491 0.000000 4.050813 4.014717 2.710208 3.654093 3.681795 4.583667 2.532172 3.580631 3.649143 3.689819 1.400314 3.748019 2.375441 0.000000 5.603674 6.558511 5.087683 7.194050 7.590177 8.828080 4.787158 3.946408 6.218394 2.545440 4.599251 1.531085 4.946924 4.693043 0.000000 2.671433 2.717803 4.879391 4.497910 5.162260 4.945815 3.901681 4.567472 4.498905 4.894711 2.451837 4.274329 1.392402 2.765718 5.370104 0.000000 4.539517 2.729495 4.093082 4.658743 4.680346 5.083582 3.839499 4.783982 4.841428 4.733059 2.451571 4.393184 2.770697 1.389470 5.129060 2.411465 0.000000 3.809993 6.327129 4.210674 1.348622 2.208519 1.322843 3.550976 4.835956 2.541444 6.089834 3.491635 6.576247 3.583049 4.211616 7.996745 4.351084 4.893107 0.000000 3.980832 1.754282 4.991980 5.003459 5.326047 5.240871 4.365883 5.177773 5.175351 5.244446 2.822694 4.620820 2.396441 2.391885 5.448078 1.388167 1.388228 4.941860 0.000000 5.521192 6.722838 4.070401 2.098175 1.325181 1.357690 4.123531 5.623996 3.488960 6.647319 4.127464 7.311588 4.737068 4.234960 8.547786 5.354715 4.913660 2.096801 5.425020 0.000000 2.725646 6.857217 3.319521 4.071398 4.983533 6.030830 2.170643 1.092139 2.748937 2.170579 2.854494 2.702220 3.077681 4.070349 4.159843 4.352427 5.111181 4.862053 5.215006 6.022103 0.000000 4.241544 7.918936 2.542561 4.026909 4.601852 6.197929 2.116756 1.094317 2.642826 2.160276 3.476996 3.478138 4.259177 4.427488 4.667728 5.586786 5.715632 5.163729 6.193772 5.848966 1.759620 0.000000 4.212513 7.909896 2.523732 2.080328 2.718168 4.215251 2.151894 2.772693 1.091151 4.180521 3.473704 5.290778 4.232725 4.445316 6.643210 5.561657 5.727489 3.263649 6.185768 3.892194 3.146076 2.439551 0.000000 2.582335 6.970813 3.352845 2.061419 3.312885 3.928893 2.204288 2.737353 1.085827 4.226326 2.920517 4.879409 3.077751 4.211336 6.384433 4.391195 5.260709 2.659091 5.320870 4.148170 2.515612 2.927680 1.773353 0.000000 5.044128 6.770378 2.487820 5.105472 5.267339 6.943807 2.690645 2.161795 4.145633 1.094258 3.191099 2.170214 4.220149 3.353787 2.787833 5.135869 4.436757 6.190627 5.215524 6.395643 3.048586 2.627675 4.335176 4.677497 0.000000 5.140453 7.855268 3.673026 5.884170 6.326649 7.911371 3.465721 2.145540 4.620422 1.095918 4.198077 2.144616 4.890320 4.770255 2.733187 5.918253 5.813858 6.944791 6.313377 7.521519 2.640097 2.309672 4.660671 4.850972 1.748137 0.000000 3.695529 4.903370 3.895507 5.381116 5.898439 6.838159 3.225667 2.869834 4.587837 2.171510 2.617159 1.092511 2.805573 2.918188 2.152972 3.284502 3.379539 6.012426 3.536544 6.717741 2.961382 3.901823 5.268356 4.700818 2.528832 3.057744 0.000000 3.779957 6.330093 4.700819 6.066670 6.808474 7.765973 3.846463 2.806648 4.958928 2.158905 3.747048 1.096921 3.707975 4.459247 2.162720 4.396877 5.052185 6.729378 5.016691 7.746582 2.479483 3.641107 5.474865 4.807540 3.068247 2.500694 1.750978 0.000000 5.008363 6.754667 0.973001 2.510688 2.029711 4.119612 1.961722 3.200017 2.424756 3.888023 2.742588 4.914499 4.050392 2.855002 5.974001 5.069801 4.162709 3.735785 5.102962 3.228489 4.050800 3.316017 2.531748 3.484150 3.420891 4.642780 4.643285 5.561724 0.000000 4.919932 4.864483 2.256069 3.864673 3.566938 4.898202 2.672906 3.716193 3.852176 3.694540 2.131649 4.054852 3.354769 1.080560 4.832345 3.846150 2.135246 4.644409 3.368901 4.249544 4.446211 4.382837 4.430869 4.621474 3.068704 4.692027 3.419382 4.913387 2.346170 0.000000 5.829134 6.286202 5.956564 7.834392 8.288108 9.323331 5.531412 4.769582 6.927839 3.500829 5.096665 2.182660 5.195842 5.141719 1.093460 5.368922 5.311448 8.504008 5.420327 9.148914 4.813936 5.579479 7.458996 6.998468 3.795047 3.740548 2.494684 2.506355 6.798230 5.428678 0.000000 6.161336 6.492360 4.892856 7.250550 7.451200 8.811031 4.877166 4.271183 6.397081 2.809983 4.661667 2.177233 5.229902 4.453556 1.094701 5.594950 4.860921 8.109994 5.417871 8.391590 4.714685 4.950498 6.791203 6.732651 2.607100 3.093275 2.515427 3.077889 5.725988 4.398200 1.767216 0.000000 6.222985 7.640028 5.568355 7.788212 8.206542 9.566068 5.320976 4.237401 6.681448 2.804795 5.391872 2.180882 5.777542 5.600626 1.094872 6.325438 6.156980 8.670797 6.495353 9.252891 4.434980 4.754781 6.964861 6.819798 3.139765 2.541369 3.071967 2.529403 6.507319 5.653019 1.768111 1.766264 0.000000 2.760353 2.860688 5.861653 5.200282 5.992042 5.474243 4.772431 5.299905 5.200624 5.664848 3.424710 4.901137 2.150856 3.846599 5.967000 1.080915 3.393244 4.851176 2.150553 6.085087 4.893791 6.310168 6.275654 4.896724 6.032700 6.625083 3.974518 4.817058 6.057189 4.927010 5.819859 6.316988 6.890152 0.000000 5.621086 2.876569 4.674011 5.449252 5.244098 5.696129 4.685283 5.632704 5.724883 5.418084 3.427042 5.086773 3.852709 2.153392 5.578774 3.392719 1.082033 5.698321 2.149076 5.385055 6.062663 6.515763 6.539150 6.240309 4.952057 6.461711 4.115540 5.851498 4.672184 2.467922 5.726229 5.125549 6.615146 4.288986 0.000000 3.268120 6.354288 4.857635 2.134714 3.235723 2.150715 3.927889 4.992570 2.877630 6.294657 3.773985 6.631706 3.480381 4.691409 8.105647 4.202797 5.267450 1.079028 5.043582 3.154426 4.777581 5.374544 3.667948 2.561675 6.567394 7.119700 6.079607 6.614139 4.545490 5.291801 8.529797 8.352774 8.764624 4.482433 6.168339 0.000000 6.533263 7.120335 4.678398 3.138216 2.103906 2.151103 4.967746 6.482897 4.471854 7.391543 4.926141 8.071373 5.610680 4.774915 9.213199 6.099498 5.333335 3.138865 5.964980 1.079117 6.970420 6.683710 4.778892 5.198667 7.012208 8.266155 7.451448 8.594694 3.757347 4.637857 9.819582 8.948784 9.938472 6.856222 5.608243 4.167655 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3018792 0.2616700 0.1863899 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= 949 RedAO= T EigKep= 1.23D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.81D-07 NBFU= 945 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= 1059 1059 1059 1059 1059 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90691865688 -1703.96438217852 -0.057463521639 -1703.96409119439 0.000290984126 -1703.96480386017 -0.000712665775 -1703.96483131484 -0.000027454676 -1703.96483805537 -0.000006740526 -1703.96483941190 -0.000001356528 -1703.96483946260 -0.000000050700 -1703.96483947915 -0.000000016556 -1703.96483948005 -0.000000000894 -1703.96483948013 -0.000000000082 -1703.96483947988 0.000000000248 -1703.96483948 12 1.698125253463e+03 -7.822572612028e+03 2.514024723066e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT43917.400S Tue Jul 13 02:46:25 2021 GINC-DUBNIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9648395 RMSD=6.564e-09 Dipole=0.6836383,-0.1919806,-0.3544774 Quadrupole=-5.588597,-0.5021373,6.0907343,-2.0767593,-3.4613463,2.9246884 PG=C01 [X(C14H17Cl2N3O1)] 0 0.2758287815 0.0676927202 -2.5654895816 0 -2.1679413362 3.8310999618 0.3782911762 0 1.3405273451 -1.7303759502 1.6191820553 0 -0.9123008364 -2.6191628167 -0.1040037081 0 -1.2304511863 -2.899982031 1.1886337514 0 -3.1025830949 -2.5225703435 -0.0174292403 0 1.1641142091 -1.3011643043 0.270580748 0 2.5891890316 -1.096993136 -0.2871445316 0 0.4785308864 -2.4620349124 -0.5000853742 0 3.4388191222 -0.0496066734 0.4552733841 0 0.3073497507 -0.0157764015 0.2269377047 0 3.2847891088 1.3943070894 -0.0426890437 0 -0.1257238773 0.6387818142 -0.935521038 0 -0.0610504134 0.5822225405 1.4383657039 0 4.2163960604 2.3626451089 0.6912400569 0 -0.881980091 1.8074098721 -0.9013322463 0 -0.8100105419 1.7504617756 1.5083857519 0 -2.0441087284 -2.3843511628 -0.7987372864 0 -1.219574654 2.3561064707 0.3282892071 0 -2.5538807151 -2.8319591351 1.1852870489 0 2.5362756355 -0.849333187 -1.3495161143 0 3.0761675678 -2.0736866259 -0.2068269031 0 1.0170938594 -3.380792092 -0.2625039613 0 0.4981014281 -2.3065605681 -1.5745459212 0 3.2206479111 -0.1038007416 1.526191377 0 4.4915165174 -0.3349474185 0.3482914035 0 2.2520206347 1.729422981 0.0784193172 0 3.4929482899 1.4265331304 -1.1191956565 0 0.5231101566 -2.1728133693 1.9069466132 0 0.2740097752 0.1168217314 2.3541971868 0 4.1021637926 3.3851815821 0.3210712578 0 4.0042656953 2.3712364916 1.7651571417 0 5.2654442743 2.0760518313 0.5643312518 0 -1.19544186 2.2813753923 -1.8208298997 0 -1.069792387 2.1838269356 2.4652054423 0 -2.0424393978 -2.1202406065 -1.8449420731 0 -3.1345017117 -3.0159758847 2.0760787333