Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF2 gas EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1062,-3.1331,1.76;-2.9365,3.2964,1.3176;.9841,-.6604,-1.7381;2.8261,1.4156,-.3355;2.8978,2.4397,.5184;3.3204,3.1316,-1.5717;1.0376,-.2331,-.39;.7271,-1.625,-.7433;2.4278,.1022,.1012;-.0413,.6952,.0479;-.6578,-2.1447,-.6333;-.4941,.6565,1.3612;-.5807,1.6247,-.8305;-1.0425,-2.8733,.4858;-1.6019,-1.918,-1.6264;-1.4736,1.5312,1.7987;-1.56,2.5099,-.4074;3.0726,1.8473,-1.582;-2.3245,-3.3758,.6222;-2.8897,-2.4139,-1.5049;-1.99,2.4484,.9031;-3.25,-3.1443,-.3832;3.1994,3.4458,-.2647;1.5134,-2.37,-.6167;3.1466,-.6385,-.2556;2.4592,.1045,1.1893;-.0912,-.0745,2.0517;-.2397,1.6627,-1.8564;-1.3195,-1.3431,-2.4975;-1.8344,1.502,2.8177;-1.9823,3.2391,-1.0852;3.0647,1.1993,-2.445;-2.5953,-3.9358,1.5064;-3.6128,-2.2276,-2.2872;-4.2543,-3.533,-.2829;3.3401,4.4433,.1207; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511780/Gau-25641.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511780/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF2/opt-b #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 epoxiconazole_RR CONF2 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7351 1.3368 1.4152 1.4092 1.3353 1.4402 1.342 1.3102 1.308 1.3497 1.4692 1.512 1.4892 1.4833 1.0905 1.0922 1.0885 1.3898 1.388 1.3897 1.3889 1.3842 1.0833 1.3862 1.0818 1.3838 1.3853 1.0812 1.382 1.0814 1.3805 1.0815 1.0792 1.3859 1.0811 1.3862 1.0814 1.0816 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.3534 109.7187 128.7411 102.657 102.6656 114.2815 116.1568 118.8555 120.5428 115.6144 117.5448 114.715 120.7601 117.8301 115.162 110.9803 109.718 107.0503 110.4016 110.591 107.9977 119.7695 120.867 119.3444 120.1226 121.6271 118.2496 120.7726 119.9981 119.2223 120.6001 120.0755 119.3243 119.1226 119.1202 121.7461 120.7118 119.0399 120.2477 118.6182 121.1235 120.258 118.7714 121.0039 120.2246 110.079 123.2467 126.6734 119.1142 120.0466 120.8383 120.0811 119.7659 120.1529 118.9883 119.1183 121.8929 120.0954 119.5208 120.383 114.8756 121.7831 123.341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -176.0029 -0.5588 107.5865 -130.1345 -13.1832 -66.9122 55.3668 172.3181 0.6908 -179.6329 175.7016 -4.6221 0.2656 -179.5553 -0.485 179.8525 0.1325 179.9503 152.1091 1.2172 -1.8195 -152.7114 79.8279 -42.0528 -161.5175 145.8312 23.9504 -95.5142 -58.9885 179.1307 59.6661 147.9769 -33.6264 80.7403 -100.863 -73.9903 104.4064 -166.4868 13.1945 -98.1043 81.577 53.5173 -126.8015 178.462 -2.5063 0.0408 179.0725 -178.2886 1.8358 0.1148 -179.7608 1.3399 -179.881 -178.3521 0.427 179.9125 -0.3716 -0.4005 179.3155 -0.2113 179.6208 -179.2505 0.5817 -0.0943 179.7814 179.7823 -0.3421 178.668 -0.9816 -0.1112 -179.7607 0.064 179.9573 -179.6486 0.2447 179.9836 0.2346 0.1499 -179.599 -179.8319 -0.0833 0.2914 -179.96 -0.2379 -179.9262 179.4088 -0.2795 0.2619 179.9474 -179.631 0.0545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2039.7021645927 36 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= 592 RedAO= T EigKep= 1.23D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.76D-07 NBFU= 589 Berny optimization. local minimum Step number 11 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00514 0.00944 0.01068 0.01407 0.01711 0.01731 0.02231 0.02239 0.02257 0.02259 0.02264 0.02273 0.02275 0.02277 0.02280 0.02282 0.02289 0.02290 0.02306 0.02312 0.02321 0.02327 0.02352 0.02577 0.02615 0.02997 0.04092 0.04596 0.05507 0.05800 0.06992 0.09337 0.12631 0.14265 0.15407 0.15644 0.15969 0.15999 0.16000 0.16000 0.16002 0.16005 0.16028 0.16100 0.16182 0.17906 0.19873 0.20766 0.21998 0.22030 0.22309 0.22670 0.22729 0.23134 0.24011 0.24419 0.24878 0.24990 0.25005 0.25273 0.26872 0.27269 0.29808 0.31302 0.32816 0.33667 0.34383 0.34586 0.34748 0.34940 0.35330 0.35621 0.35791 0.35815 0.35820 0.35827 0.35847 0.35859 0.35916 0.36148 0.36409 0.37649 0.40510 0.43501 0.43562 0.43703 0.44470 0.47584 0.47652 0.47991 0.48043 0.48297 0.48525 0.48689 0.48744 0.52102 0.54004 0.56043 0.58490 0.61712 0.72507 -3.69713873e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33901 2.56131 2.72650 2.70810 2.56662 2.74959 2.55630 2.49944 2.49582 2.57483 2.79647 2.87138 2.82859 2.81546 2.05767 2.06356 2.05888 2.63946 2.63497 2.63929 2.63854 2.62932 2.04921 2.63189 2.04633 2.62628 2.62995 2.04594 2.62065 2.04559 2.61841 2.04571 2.03919 2.63269 2.04546 2.63351 2.04751 2.04783 2.03918 2.11839 1.91245 2.24723 1.78825 1.79383 1.98007 2.02507 2.07011 2.10850 2.02376 2.05034 1.99446 2.11602 2.04906 2.01072 1.93379 1.90865 1.86438 1.91862 1.93154 1.90591 2.09164 2.10134 2.08990 2.10511 2.11588 2.06204 2.10283 2.09356 2.08671 2.10251 2.08538 2.09528 2.08363 2.07257 2.12675 2.10809 2.06281 2.11225 2.06609 2.12684 2.09024 2.06673 2.12600 2.09045 1.92350 2.14062 2.21904 2.07799 2.09119 2.11398 2.09489 2.09133 2.09696 2.07152 2.07336 2.13830 2.09657 2.08498 2.10162 2.00667 2.12363 2.15288 -3.05321 -0.01114 1.88962 -2.27603 -0.21552 -1.13163 0.98590 3.04641 0.01231 -3.12187 3.04491 -0.08928 0.00676 -3.13139 -0.00754 3.12623 0.00030 3.13838 2.67016 0.03294 -0.03350 -2.67072 1.37207 -0.73957 -2.84633 2.52228 0.41063 -1.69613 -1.03638 3.13516 1.02840 2.56109 -0.60709 1.38201 -1.78617 -1.33268 1.78233 -2.91015 0.21269 -1.70389 1.41896 0.94367 -2.21667 3.11552 -0.04080 0.00034 3.12720 -3.11223 0.03529 0.00280 -3.13286 0.01506 3.13278 -3.10835 0.00937 -3.13300 -0.00065 -0.00971 3.12264 -0.00335 3.13427 -3.13027 0.00735 -0.00280 3.13757 3.13283 -0.00999 3.11507 -0.01844 -0.00279 -3.13631 0.00361 -3.14154 -3.12848 0.00956 3.14098 0.00338 0.00328 -3.13432 -3.13792 -0.00033 0.00487 -3.14072 -0.00361 -3.13961 3.12980 -0.00621 0.00320 3.13916 -3.13482 0.00113 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00000 0.00001 3.33901 2.56133 2.72647 2.70816 2.56658 2.74959 2.55629 2.49944 2.49582 2.57480 2.79645 2.87139 2.82860 2.81546 2.05767 2.06356 2.05888 2.63945 2.63496 2.63929 2.63855 2.62933 2.04921 2.63189 2.04633 2.62628 2.62995 2.04594 2.62064 2.04559 2.61841 2.04570 2.03919 2.63269 2.04546 2.63351 2.04751 2.04783 2.03918 2.11843 1.91243 2.24723 1.78826 1.79381 1.98009 2.02509 2.07010 2.10849 2.02375 2.05035 1.99445 2.11603 2.04902 2.01075 1.93380 1.90864 1.86440 1.91860 1.93153 1.90591 2.09164 2.10134 2.08990 2.10511 2.11590 2.06203 2.10283 2.09355 2.08671 2.10251 2.08537 2.09528 2.08362 2.07256 2.12677 2.10809 2.06281 2.11225 2.06608 2.12686 2.09024 2.06673 2.12601 2.09045 1.92353 2.14060 2.21903 2.07798 2.09120 2.11398 2.09489 2.09133 2.09696 2.07151 2.07336 2.13831 2.09657 2.08498 2.10162 2.00667 2.12363 2.15288 -3.05339 -0.01112 1.88964 -2.27603 -0.21551 -1.13185 0.98566 3.04618 0.01228 -3.12186 3.04510 -0.08904 0.00676 -3.13139 -0.00751 3.12622 0.00028 3.13836 2.67011 0.03288 -0.03345 -2.67068 1.37214 -0.73948 -2.84623 2.52240 0.41077 -1.69597 -1.03635 3.13520 1.02846 2.56100 -0.60718 1.38188 -1.78631 -1.33272 1.78229 -2.91020 0.21266 -1.70396 1.41891 0.94360 -2.21673 3.11551 -0.04081 0.00033 3.12720 -3.11222 0.03531 0.00281 -3.13285 0.01506 3.13281 -3.10837 0.00938 -3.13302 -0.00066 -0.00971 3.12265 -0.00335 3.13427 -3.13028 0.00734 -0.00280 3.13757 3.13283 -0.00999 3.11509 -0.01843 -0.00281 -3.13633 0.00360 -3.14154 -3.12850 0.00954 3.14096 0.00340 0.00326 -3.13431 -3.13790 -0.00034 0.00489 -3.14073 -0.00360 -3.13962 3.12981 -0.00621 0.00321 3.13917 -3.13482 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000602 0.000117 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.527563e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7669 1.3554 1.4428 1.4331 1.3582 1.455 1.3527 1.3226 1.3207 1.3625 1.4798 1.5195 1.4968 1.4899 1.0889 1.092 1.0895 1.3967 1.3944 1.3967 1.3963 1.3914 1.0844 1.3927 1.0829 1.3898 1.3917 1.0827 1.3868 1.0825 1.3856 1.0825 1.0791 1.3932 1.0824 1.3936 1.0835 1.0837 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.375 109.5753 128.7566 102.4589 102.7791 113.4494 116.028 118.6086 120.8082 115.9527 117.4758 114.2743 121.2392 117.4023 115.2058 110.7982 109.3573 106.821 109.929 110.6689 109.2008 119.8422 120.398 119.7423 120.6141 121.2312 118.1464 120.4831 119.9522 119.5594 120.4652 119.4833 120.0506 119.383 118.7494 121.8539 120.7845 118.1902 121.0231 118.3783 121.8592 119.762 118.4152 121.811 119.7738 110.2085 122.6483 127.1417 119.0599 119.8163 121.1221 120.0282 119.8245 120.1471 118.6891 118.7951 122.5154 120.1246 119.4604 120.4142 114.9736 121.6752 123.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -174.9358 -0.638 108.2673 -130.407 -12.3483 -64.8377 56.4879 174.5466 0.7055 -178.8701 174.4604 -5.1152 0.387 -179.4154 -0.4318 179.1199 0.0172 179.8159 152.9889 1.8871 -1.9192 -153.021 78.6139 -42.3743 -163.0829 144.5158 23.5276 -97.181 -59.3803 179.6316 58.923 146.7397 -34.7834 79.1834 -102.3397 -76.357 102.1199 -166.7395 12.1863 -97.6255 81.3003 54.0684 -127.0059 178.5064 -2.3376 0.0195 179.1755 -178.3178 2.022 0.1605 -179.4997 0.8628 179.4951 -178.0954 0.5369 -179.5079 -0.0373 -0.5564 178.9142 -0.1919 179.5804 -179.3512 0.421 -0.1605 179.7693 179.4978 -0.5724 178.4806 -1.0565 -0.1601 -179.6972 0.207 -179.9968 -179.2485 0.5477 179.9652 0.1938 0.188 -179.5833 -179.7898 -0.0187 0.2789 -179.95 -0.2067 -179.8867 179.3241 -0.3558 0.1836 179.8605 -179.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414866547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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0.3368936 0.1862587 0.1504716 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= 612 612 612 612 612 MxSgAt= 36 MxSgA2= 36. 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= 592 RedAO= T EigKep= 1.02D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.41D-07 NBFU= 590 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= 612 611 611 612 612 MxSgAt= 36 MxSgA2= 36. 1 1.63391223e+00 -4.42773897e-01 1.89089026e-02 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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008704545 -0.002756699 0.011272957 -0.009835604 0.008859020 0.004282718 0.002681519 0.004647421 -0.022525925 -0.000365172 -0.011827378 -0.002350989 -0.002005946 0.003132053 0.019082553 0.003178747 0.011218739 -0.010263991 0.001526387 0.005264022 0.011003526 -0.000364517 -0.012264938 0.005596007 0.002112906 -0.008013696 0.004509666 0.000443826 0.000205881 0.000177749 0.002308297 -0.000626366 -0.001833085 0.001916442 -0.003812496 0.003835157 0.001709516 0.000552880 -0.005094653 -0.003810121 0.000375757 -0.003232097 -0.000051212 0.002568692 -0.005027697 -0.001536937 -0.000549226 0.005363097 -0.001835057 0.003617047 -0.003962913 0.000635847 -0.010472396 -0.013430579 -0.002433985 -0.002930075 0.003833525 -0.003388668 0.001058407 -0.003880393 0.005596115 -0.005197779 -0.002362167 -0.004967574 -0.001877970 0.000610042 0.002757104 0.017676758 0.003597717 -0.000331523 0.000673262 0.000037468 -0.000377442 -0.000217936 -0.001503764 -0.000633457 0.000668309 0.000888734 0.000656139 -0.000625017 0.000402249 0.001033843 -0.001071600 -0.000728681 0.001649876 0.000909400 -0.000274238 -0.001093252 0.000861033 0.000635648 -0.001065401 0.001064409 0.000311868 -0.000635621 -0.000839944 0.000543272 0.000222037 -0.000456961 0.001088535 -0.001048153 0.000220697 -0.001123896 -0.001443474 -0.000575764 0.000200522 0.000089967 0.000542455 0.000322059 0.022525925 0.005372035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.43177306929 -1455.43177630253 -0.000003233246 -1455.43177628003 0.000000022505 -1455.43177634598 -0.000000065957 -1455.43177634870 -0.000000002714 -1455.43177634892 -0.000000000221 -1455.43177634900 -0.000000000083 -1455.43177634902 -0.000000000016 -1455.43177634918 -0.000000000164 -1455.43177634913 0.000000000055 -1455.43177635 10 1.450377913088e+03 -7.464134275737e+03 2.533460234636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT123354.700S Wed Jul 7 23:04:40 2021 Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.268497 -0.166011 -0.006084 0.153774 -0.134069 -0.124083 0.352776 -1.146936 -0.335009 1.143551 1.529637 -0.665570 -0.857836 -0.303432 -0.019545 0.070199 0.039715 -0.073372 -0.466661 -0.369883 -0.499197 -0.233286 -0.084411 0.181752 0.171933 0.196339 0.131561 0.144709 0.137427 0.136055 0.135605 0.152131 0.143890 0.131230 0.133895 0.130707 -0.00000 -101.57329 -24.69570 -19.16842 -14.40977 -14.34448 -14.31077 -10.27119 -10.26956 -10.26361 -10.25787 -10.24584 -10.24360 -10.22172 -10.21677 -10.20480 -10.20246 -10.20145 -10.19995 -10.19934 -10.19794 -10.19722 -10.19524 -10.19434 -9.48806 -7.25246 -7.24298 -7.24263 -1.23437 -1.11369 -1.08918 -0.91750 -0.91579 -0.88501 -0.85824 -0.85559 -0.79816 -0.79329 -0.77535 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1.96847 1.97466 1.99049 2.00170 2.00820 2.01460 2.03275 2.03814 2.05091 2.05346 2.07104 2.08425 2.09359 2.10567 2.12068 2.15946 2.16892 2.18049 2.20374 2.21878 2.25808 2.27574 2.29207 2.30363 2.30739 2.31690 2.31868 2.32897 2.33702 2.35370 2.35522 2.37154 2.38817 2.40353 2.41364 2.41840 2.43066 2.43485 2.44435 2.45692 2.47004 2.52824 2.54482 2.55525 2.57341 2.59421 2.60194 2.61362 2.62274 2.63037 2.64349 2.65198 2.65868 2.67285 2.67841 2.69128 2.69981 2.71542 2.72865 2.74015 2.74685 2.74978 2.75153 2.76199 2.76907 2.77260 2.78697 2.79261 2.79863 2.81254 2.82085 2.82601 2.84080 2.84778 2.84983 2.85537 2.86232 2.86317 2.88370 2.90908 2.91507 2.91942 2.92535 2.92838 2.95166 2.95488 2.98004 2.99297 3.02266 3.04100 3.06152 3.08608 3.10905 3.11714 3.12108 3.13408 3.14454 3.16911 3.18059 3.20268 3.21060 3.22457 3.26023 3.28309 3.33565 3.35935 3.39364 3.40592 3.42311 3.50624 3.52033 3.52930 3.53994 3.56159 3.57661 3.61078 3.66319 3.66764 3.68736 3.69297 3.73053 3.78461 3.78778 3.80648 3.83601 3.85217 3.86491 3.89101 3.94874 3.95656 3.97917 3.98694 4.01377 4.02415 4.07084 4.11702 4.14239 4.15199 4.15375 4.18471 4.21970 4.27485 4.46568 4.61637 4.64529 4.80905 4.82517 4.84067 4.87283 5.08988 5.19988 5.43974 5.54727 5.63673 6.33634 6.44046 6.73596 9.81373 23.53647 23.62766 23.80030 23.85665 23.89205 23.91185 23.93818 23.94855 23.95191 23.97380 23.98246 24.04697 24.06796 24.09306 24.09689 24.16683 24.18216 25.97941 26.26200 26.76205 35.47418 35.53597 35.67945 49.94895 66.79494 215.81455 1-A. Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.370104 -0.172461 -0.008996 0.155486 -0.144894 -0.123703 0.146114 -1.234278 -0.305851 1.363901 1.136920 -0.548277 -1.043979 0.105718 -0.114005 0.118551 0.026319 -0.083437 -0.631625 -0.273006 -0.500980 -0.119595 -0.087739 0.188842 0.172878 0.194697 0.134548 0.147027 0.143069 0.138900 0.138764 0.158393 0.147446 0.133584 0.136226 0.135339 -0.00000 1.66952081e+00 -4.35073910e-01 3.83269325e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2435 -1.1058 0.0974 4.3863 -147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984 -4.9340 -0.2421 5.1760 2.6928 4.1052 3.9984 117.0389 -51.8956 -2.3490 -4.6330 57.3889 -21.3979 20.4402 22.9545 3.0677 -4.6324 -6118.6238 -2795.3553 -1198.4646 -73.9095 196.6300 25.4702 31.9073 -12.2002 4.4033 -1480.4099 -1295.5902 -607.5004 45.7108 -25.4276 3.7426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1455.4317763 6.077E-9 4.661E-6 2.450406,-4.3956127,1.9452067,-1.1470399,4.4797545,0.6086807 C01 [X(C17H13Cl1F1N3O1)] -0.6486525 -1.5987219 0.0373662 0.000002045 -0.000000955 -0.000000236 -0.000005557 0.000003464 0.000002786 0.000003488 0.000013372 -0.000006174 -0.000009930 0.000003997 0.000004662 -0.000000966 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0955,-3.1776,1.8044;-2.9489,3.3277,1.3299;.9918,-.6571,-1.7437;2.8481,1.42,-.3493;2.9457,2.4704,.5062;3.2944,3.1454,-1.627;1.042,-.2334,-.3655;.7322,-1.6342,-.7281;2.4447,.1009,.1136;-.0406,.7022,.074;-.6546,-2.1696,-.6278;-.524,.6401,1.3829;-.548,1.6572,-.8062;-1.0541,-2.9045,.4907;-1.5956,-1.935,-1.6322;-1.5082,1.5238,1.8146;-1.5307,2.5513,-.3883;3.0507,1.8474,-1.6167;-2.3438,-3.4071,.6157;-2.8914,-2.431,-1.5242;-1.9896,2.4642,.9162;-3.2647,-3.1681,-.402;3.2185,3.4768,-.3075;1.524,-2.3711,-.603;3.1519,-.6444,-.2563;2.4842,.1231,1.2022;-.1414,-.1099,2.0663;-.1761,1.6964,-1.8224;-1.2918,-1.3502,-2.4912;-1.9035,1.4911,2.8218;-1.9373,3.3036,-1.052;3.0026,1.1867,-2.4685;-2.6194,-3.9683,1.4992;-3.6092,-2.2396,-2.313;-4.2727,-3.5554,-.3104;3.3702,4.4792,.0621; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF2 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0955,-3.1776,1.8044;-2.9489,3.3277,1.3299;.9918,-.6571,-1.7437;2.8481,1.42,-.3493;2.9457,2.4704,.5062;3.2944,3.1454,-1.627;1.042,-.2334,-.3655;.7322,-1.6342,-.7281;2.4447,.1009,.1136;-.0406,.7022,.074;-.6546,-2.1696,-.6278;-.524,.6401,1.3829;-.548,1.6572,-.8062;-1.0541,-2.9045,.4907;-1.5956,-1.935,-1.6322;-1.5082,1.5238,1.8146;-1.5307,2.5513,-.3883;3.0507,1.8474,-1.6167;-2.3438,-3.4071,.6157;-2.8914,-2.431,-1.5242;-1.9896,2.4642,.9162;-3.2647,-3.1681,-.402;3.2185,3.4768,-.3075;1.524,-2.3711,-.603;3.1519,-.6444,-.2563;2.4842,.1231,1.2022;-.1414,-.1099,2.0663;-.1761,1.6964,-1.8224;-1.2918,-1.3502,-2.4912;-1.9035,1.4911,2.8218;-1.9373,3.3036,-1.052;3.0026,1.1867,-2.4685;-2.6194,-3.9683,1.4992;-3.6092,-2.2396,-2.313;-4.2727,-3.5554,-.3104;3.3702,4.4792,.0621; Optimization epoxiconazole_RR CONF2 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7669 1.3554 1.4428 1.4331 1.3582 1.455 1.3527 1.3226 1.3207 1.3625 1.4798 1.5195 1.4968 1.4899 1.0889 1.092 1.0895 1.3967 1.3944 1.3967 1.3963 1.3914 1.0844 1.3927 1.0829 1.3898 1.3917 1.0827 1.3868 1.0825 1.3856 1.0825 1.0791 1.3932 1.0824 1.3936 1.0835 1.0837 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.375 109.5753 128.7566 102.4589 102.7791 113.4494 116.028 118.6086 120.8082 115.9527 117.4758 114.2743 121.2392 117.4023 115.2058 110.7982 109.3573 106.821 109.929 110.6689 109.2008 119.8422 120.398 119.7423 120.6141 121.2312 118.1464 120.4831 119.9522 119.5594 120.4652 119.4833 120.0506 119.383 118.7494 121.8539 120.7845 118.1902 121.0231 118.3783 121.8592 119.762 118.4152 121.811 119.7738 110.2085 122.6483 127.1417 119.0599 119.8163 121.1221 120.0282 119.8245 120.1471 118.6891 118.7951 122.5154 120.1246 119.4604 120.4142 114.9736 121.6752 123.3509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 -174.9358 -0.638 108.2673 -130.407 -12.3483 -64.8377 56.4879 174.5466 0.7055 -178.8701 174.4604 -5.1152 0.387 -179.4154 -0.4318 179.1199 0.0172 179.8159 152.9889 1.8871 -1.9192 -153.021 78.6139 -42.3743 -163.0829 144.5158 23.5276 -97.181 -59.3803 179.6316 58.923 146.7397 -34.7834 79.1834 -102.3397 -76.357 102.1199 -166.7395 12.1863 -97.6255 81.3003 54.0684 -127.0059 178.5064 -2.3376 0.0195 179.1755 -178.3178 2.022 0.1605 -179.4997 0.8628 179.4951 -178.0954 0.5369 -179.5079 -0.0373 -0.5564 178.9142 -0.1919 179.5804 -179.3512 0.421 -0.1605 179.7693 179.4978 -0.5724 178.4806 -1.0565 -0.1601 -179.6972 0.207 -179.9968 -179.2485 0.5477 179.9652 0.1938 0.188 -179.5833 -179.7898 -0.0187 0.2789 -179.95 -0.2067 -179.8867 179.3241 -0.3558 0.1836 179.8605 -179.6119 0.065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00168 0.00390 0.00611 0.00709 0.01426 0.01504 0.01720 0.01737 0.01751 0.01753 0.01971 0.02076 0.02191 0.02303 0.02316 0.02400 0.02491 0.02508 0.02647 0.02716 0.02798 0.02928 0.03048 0.03336 0.03427 0.03671 0.03769 0.04256 0.04864 0.05808 0.07254 0.08082 0.09213 0.10413 0.10625 0.10793 0.10902 0.11041 0.11558 0.11592 0.11813 0.12115 0.12194 0.12284 0.12475 0.12570 0.13173 0.15446 0.16763 0.17398 0.18239 0.18586 0.18853 0.19328 0.19365 0.19513 0.21028 0.21264 0.21738 0.22615 0.23307 0.23998 0.24868 0.25777 0.27385 0.28786 0.29428 0.29767 0.31092 0.32493 0.32965 0.33823 0.33940 0.34864 0.35260 0.35558 0.35690 0.35821 0.35943 0.36065 0.36116 0.36170 0.36610 0.36757 0.37054 0.37198 0.37502 0.41190 0.41269 0.41902 0.42898 0.43910 0.45831 0.46481 0.46995 0.47070 0.47288 0.50726 0.50873 0.51532 0.60064 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00018725 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.33901 2.56131 2.72650 2.70810 2.56662 2.74959 2.55630 2.49944 2.49582 2.57483 2.79647 2.87138 2.82859 2.81546 2.05767 2.06356 2.05888 2.63946 2.63497 2.63929 2.63854 2.62932 2.04921 2.63189 2.04633 2.62628 2.62995 2.04594 2.62065 2.04559 2.61841 2.04571 2.03919 2.63269 2.04546 2.63351 2.04751 2.04783 2.03918 2.11839 1.91245 2.24723 1.78825 1.79383 1.98007 2.02507 2.07011 2.10850 2.02376 2.05034 1.99446 2.11602 2.04906 2.01072 1.93379 1.90865 1.86438 1.91862 1.93154 1.90591 2.09164 2.10134 2.08990 2.10511 2.11588 2.06204 2.10283 2.09356 2.08671 2.10251 2.08538 2.09528 2.08363 2.07257 2.12675 2.10809 2.06281 2.11225 2.06609 2.12684 2.09024 2.06673 2.12600 2.09045 1.92350 2.14062 2.21904 2.07799 2.09119 2.11398 2.09489 2.09133 2.09696 2.07152 2.07336 2.13830 2.09657 2.08498 2.10162 2.00667 2.12363 2.15288 -3.05321 -0.01114 1.88962 -2.27603 -0.21552 -1.13163 0.98590 3.04641 0.01231 -3.12187 3.04491 -0.08928 0.00676 -3.13139 -0.00754 3.12623 0.00030 3.13838 2.67016 0.03294 -0.03350 -2.67072 1.37207 -0.73957 -2.84633 2.52228 0.41063 -1.69613 -1.03638 3.13516 1.02840 2.56109 -0.60709 1.38201 -1.78617 -1.33268 1.78233 -2.91015 0.21269 -1.70389 1.41896 0.94367 -2.21667 3.11552 -0.04080 0.00034 3.12720 -3.11223 0.03529 0.00280 -3.13286 0.01506 3.13278 -3.10835 0.00937 -3.13300 -0.00065 -0.00971 3.12264 -0.00335 3.13427 -3.13027 0.00735 -0.00280 3.13757 3.13283 -0.00999 3.11507 -0.01844 -0.00279 -3.13631 0.00361 -3.14154 -3.12848 0.00956 3.14098 0.00338 0.00328 -3.13432 -3.13792 -0.00033 0.00487 -3.14072 -0.00361 -3.13961 3.12980 -0.00621 0.00320 3.13916 -3.13482 0.00113 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 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 0.00001 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 -0.00001 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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 3.33902 2.56133 2.72646 2.70817 2.56658 2.74957 2.55628 2.49944 2.49582 2.57480 2.79646 2.87139 2.82859 2.81545 2.05767 2.06356 2.05889 2.63946 2.63497 2.63930 2.63855 2.62933 2.04921 2.63189 2.04633 2.62628 2.62995 2.04594 2.62064 2.04559 2.61841 2.04570 2.03919 2.63269 2.04545 2.63351 2.04751 2.04783 2.03918 2.11841 1.91244 2.24724 1.78825 1.79381 1.98007 2.02508 2.07009 2.10849 2.02376 2.05033 1.99444 2.11602 2.04902 2.01077 1.93381 1.90863 1.86441 1.91859 1.93155 1.90589 2.09164 2.10134 2.08990 2.10512 2.11590 2.06202 2.10283 2.09355 2.08671 2.10251 2.08538 2.09528 2.08362 2.07256 2.12677 2.10809 2.06282 2.11224 2.06608 2.12685 2.09025 2.06673 2.12600 2.09045 1.92352 2.14063 2.21901 2.07798 2.09120 2.11398 2.09490 2.09133 2.09695 2.07151 2.07336 2.13831 2.09656 2.08499 2.10162 2.00667 2.12363 2.15288 -3.05337 -0.01111 1.88933 -2.27636 -0.21586 -1.13216 0.98533 3.04584 0.01227 -3.12186 3.04508 -0.08905 0.00674 -3.13139 -0.00751 3.12621 0.00029 3.13836 2.67015 0.03288 -0.03344 -2.67071 1.37218 -0.73944 -2.84616 2.52243 0.41081 -1.69591 -1.03630 3.13527 1.02855 2.56095 -0.60725 1.38182 -1.78638 -1.33280 1.78219 -2.91021 0.21265 -1.70398 1.41888 0.94360 -2.21673 3.11550 -0.04081 0.00034 3.12720 -3.11221 0.03531 0.00281 -3.13286 0.01504 3.13280 -3.10838 0.00937 -3.13301 -0.00065 -0.00970 3.12266 -0.00335 3.13427 -3.13028 0.00734 -0.00280 3.13757 3.13283 -0.00999 3.11510 -0.01842 -0.00280 -3.13632 0.00360 -3.14154 -3.12849 0.00955 3.14097 0.00339 0.00326 -3.13431 -3.13791 -0.00034 0.00488 -3.14073 -0.00360 -3.13961 3.12981 -0.00620 0.00320 3.13916 -3.13482 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001381 0.000187 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.140117e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7669 1.3554 1.4428 1.4331 1.3582 1.455 1.3527 1.3226 1.3207 1.3625 1.4798 1.5195 1.4968 1.4899 1.0889 1.092 1.0895 1.3967 1.3944 1.3967 1.3963 1.3914 1.0844 1.3927 1.0829 1.3898 1.3917 1.0827 1.3868 1.0825 1.3856 1.0825 1.0791 1.3932 1.0824 1.3936 1.0835 1.0837 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.375 109.5753 128.7566 102.4589 102.7791 113.4494 116.028 118.6086 120.8082 115.9527 117.4758 114.2743 121.2392 117.4023 115.2058 110.7982 109.3573 106.821 109.929 110.6689 109.2008 119.8422 120.398 119.7423 120.6141 121.2312 118.1464 120.4831 119.9522 119.5594 120.4652 119.4833 120.0506 119.383 118.7494 121.8539 120.7845 118.1902 121.0231 118.3783 121.8592 119.762 118.4152 121.811 119.7738 110.2085 122.6483 127.1417 119.0599 119.8163 121.1221 120.0282 119.8245 120.1471 118.6891 118.7951 122.5154 120.1246 119.4604 120.4142 114.9736 121.6752 123.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 -174.9358 -0.638 108.2673 -130.407 -12.3483 -64.8377 56.4879 174.5466 0.7055 -178.8701 174.4604 -5.1152 0.387 -179.4154 -0.4318 179.1199 0.0172 179.8159 152.9889 1.8871 -1.9192 -153.021 78.6139 -42.3743 -163.0829 144.5158 23.5276 -97.181 -59.3803 179.6316 58.923 146.7397 -34.7834 79.1834 -102.3397 -76.357 102.1199 -166.7395 12.1863 -97.6255 81.3003 54.0684 -127.0059 178.5064 -2.3376 0.0195 179.1755 -178.3178 2.022 0.1605 -179.4997 0.8628 179.4951 -178.0954 0.5369 -179.5079 -0.0373 -0.5564 178.9142 -0.1919 179.5804 -179.3512 0.421 -0.1605 179.7693 179.4978 -0.5724 178.4806 -1.0565 -0.1601 -179.6972 0.207 -179.9968 -179.2485 0.5477 179.9652 0.1938 0.188 -179.5833 -179.7898 -0.0187 0.2789 -179.95 -0.2067 -179.8867 179.3241 -0.3558 0.1836 179.8605 -179.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 615 A 592 A 592 949 615 85 85 2024.9056566637 36 36 36 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 -0.0413050008 0.000000 7.198072 0.000000 4.443614 6.391786 0.000000 5.775266 6.329679 3.115247 0.000000 6.458235 6.013326 4.319845 1.358197 0.000000 7.873235 6.910511 4.446863 2.192836 2.264432 0.000000 3.777940 5.610993 1.442804 2.448654 3.419651 4.252129 0.000000 3.033329 6.512007 1.433063 3.734851 4.823999 5.497066 1.479826 0.000000 4.373378 6.401806 2.476947 1.455018 2.453477 3.608394 1.519467 2.579144 0.000000 4.250399 4.114484 2.493492 3.006504 3.497307 4.470387 1.496826 2.588303 2.557331 0.000000 2.737569 6.270370 2.498713 5.023156 5.981454 6.696441 2.587752 1.489880 3.912891 3.019447 0.000000 3.890468 3.620314 3.708907 3.870400 4.019621 5.469553 2.504409 3.347610 3.273380 1.396740 3.457527 0.000000 5.532186 3.621845 2.933610 3.434927 3.819628 4.201450 2.509367 3.532507 3.496383 1.394364 3.832534 2.414023 0.000000 1.766926 6.567759 3.772141 5.885111 6.699870 7.745663 3.501682 2.507935 4.627799 3.769543 1.396654 3.693404 4.769467 0.000000 4.026728 6.188805 2.887918 5.713904 6.678595 7.051409 3.384877 2.515245 4.849447 3.504850 1.396255 4.107346 3.831951 2.395826 0.000000 4.967330 2.359005 4.864924 4.865246 4.737617 6.126878 3.787305 4.632176 4.532475 2.420437 4.509453 1.391378 2.794332 4.644211 4.883743 0.000000 6.346062 2.359274 4.300475 4.522753 4.565580 5.016829 3.791291 4.770176 4.696833 2.419336 4.807548 2.793454 1.392735 5.546705 4.656021 2.430807 0.000000 6.759262 6.846053 3.244619 1.352735 2.214889 1.320729 3.151140 4.276286 2.532049 3.704786 5.553662 4.820077 3.693684 6.623489 5.991192 5.714998 4.795110 0.000000 2.723177 6.799535 4.924945 7.154567 7.907912 8.930469 4.743283 3.796059 5.957158 4.741775 2.435339 4.503294 5.558232 1.389770 2.789245 5.142838 6.096846 7.854470 0.000000 4.534195 6.427432 4.274851 7.010943 7.887861 8.328939 4.652368 3.794616 6.129247 4.527536 2.423935 4.846412 4.766655 2.767641 1.391709 5.357340 5.288255 7.322680 2.414911 0.000000 6.079964 1.355385 5.070160 5.108374 4.952300 5.903592 4.255633 5.187359 5.088475 2.759101 5.063488 2.386063 2.386672 5.466215 5.099276 1.386786 1.385603 5.674519 5.889626 5.543659 0.000000 4.019860 6.730168 5.120884 7.643355 8.437247 9.186038 5.211755 4.293518 6.599266 5.059769 2.803729 5.019959 5.552328 2.398589 2.412486 5.478374 5.976569 8.155674 1.393157 1.393595 5.923425 0.000000 7.648150 6.382815 4.910173 2.090263 1.322644 1.362541 4.301804 5.699208 3.488925 4.297127 6.854581 4.991050 4.212580 7.720954 7.363256 5.537057 4.839167 2.096888 8.898232 8.585651 5.444908 9.284176 0.000000 2.913222 7.497974 2.126572 4.023758 5.166437 5.883459 2.204251 1.088873 2.733563 3.514485 2.187957 4.147923 4.534551 2.850786 3.313795 5.496262 5.797196 4.599383 4.185414 4.510860 6.167142 4.858708 6.095646 0.000000 4.472747 7.450764 2.622693 2.088734 3.213409 4.032582 2.152290 2.656569 1.091991 3.480581 4.117452 4.224808 4.391951 4.832842 5.108567 5.541297 5.670679 2.840766 6.212484 6.428157 6.121544 6.896615 4.122058 2.398315 0.000000 4.118647 6.309153 3.393287 2.054656 2.491435 4.218407 2.159742 3.143846 1.089514 2.825432 4.296218 3.057666 3.947385 4.710877 5.377235 4.275097 4.954338 3.352626 6.009627 6.546329 5.057457 6.815865 3.750430 3.225207 1.778215 0.000000 3.087883 4.499122 4.012453 4.136810 4.315340 6.003512 2.707251 3.300774 3.247382 2.153886 3.429863 1.084395 3.397010 3.335469 4.373178 2.144879 3.877799 5.252113 4.222076 5.083497 3.371162 5.019989 5.457880 3.874492 4.065220 2.773977 0.000000 6.081430 4.504117 2.628509 3.375241 3.970773 3.765874 2.707514 3.621533 3.628014 2.145490 4.074620 3.392822 1.082870 5.223987 3.903618 3.877149 2.150065 3.236791 6.057141 4.949514 3.373250 5.934757 4.121614 4.574052 4.359755 4.324465 4.287952 0.000000 4.869972 6.263345 2.500773 5.422241 6.444966 6.479984 3.348568 2.699202 4.780415 3.515395 2.133057 4.422614 3.526626 3.371081 1.082666 5.181337 4.438609 5.463162 3.871730 2.159198 5.162093 3.400341 6.957780 3.540633 5.023858 5.483622 4.861347 3.312671 0.000000 5.179523 2.586834 5.817315 5.713034 5.462195 7.038888 4.669948 5.414405 5.307909 3.412217 5.182714 2.167413 3.876488 5.047492 5.627688 1.082481 3.401059 6.661104 5.390081 5.936879 2.141331 5.827021 6.322190 6.196258 6.292233 4.873082 2.497832 4.959320 6.055982 0.000000 7.368689 2.587957 4.974456 5.190543 5.192842 5.265514 4.675257 5.622553 5.551397 3.410661 5.637571 3.875689 2.168195 6.457654 5.281709 3.401394 1.082541 5.226725 6.926781 5.832632 2.140442 6.638429 5.212093 6.662184 6.489971 5.894672 4.960015 2.505704 4.913854 4.276987 0.000000 6.764375 7.377843 2.822834 2.137599 3.240370 2.151697 3.206769 4.017673 2.856148 3.994999 5.294182 5.250636 3.948614 6.477027 5.620325 6.229431 5.171114 1.079095 7.694087 6.979929 6.165284 7.906630 3.156092 4.280744 2.875600 3.856691 5.668397 3.283475 4.987813 7.221476 5.557893 0.000000 2.844096 7.305362 5.875495 7.895865 8.568126 9.764756 5.552725 4.652079 6.642563 5.522240 3.408810 5.063693 6.422787 2.144530 3.871507 5.612176 6.874073 8.699455 1.082410 3.402720 6.489454 2.161324 9.631933 4.913034 6.887523 6.547863 4.620469 7.006572 4.953867 5.662709 7.736593 8.597914 0.000000 5.617606 6.685914 4.898720 7.677623 8.549767 8.782277 5.426955 4.661087 6.929383 5.204502 3.402144 5.609882 5.179458 3.851125 2.147259 5.967749 5.565779 7.844872 3.397254 1.083497 5.931009 2.152379 9.127774 5.412068 7.244772 7.420824 5.978244 5.245880 2.488615 6.572164 5.925631 7.448484 4.301283 0.000000 4.867834 7.198615 6.178121 8.686893 9.438319 10.192870 6.267781 5.377150 7.659753 6.015449 3.887385 5.875538 6.425791 3.380027 3.397011 6.160831 6.694533 9.193897 2.144816 2.155340 6.553834 1.083663 10.274684 5.923595 7.975015 7.840592 5.881103 6.830087 4.301712 6.394583 7.283601 8.948465 2.485649 2.486353 0.000000 8.507991 6.547139 5.941315 3.130546 2.100649 2.153506 5.273651 6.705025 4.475322 5.089132 7.802682 5.625682 4.906095 8.618437 8.286837 5.966967 5.285672 3.137930 9.754454 9.459144 5.789428 10.135063 1.079088 7.125862 5.138125 4.589177 6.116249 4.885842 7.888929 6.660083 5.549099 4.168858 10.454690 9.974741 11.095373 0.000000 C17H13ClFN3O 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 0 316.65280319999977 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0.3368936 0.1862587 0.1504716 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= 592 RedAO= T EigKep= 1.02D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.41D-07 NBFU= 590 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= 612 611 611 612 612 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43177634911 -1455.43177634913 -0.000000000013 -1455.43177635 2 1.450377913052e+03 -7.464134275393e+03 2.533460234329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 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= 830000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.76% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.54D+02 6.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 6.77D+01 1.37D+00. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 7.07D-01 7.60D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 3.78D-03 4.23D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.15D-05 2.54D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.80D-08 1.00D-05. 52 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 2.44D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 3.40D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 702 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.800 3.497 205.030 -9.562 7.884 207.657 335.170 5.347 330.963 -36.597 14.638 383.871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117612.700S Thu Jul 8 01:07:33 2021 -101.57329 -24.69570 -19.16842 -14.40977 -14.34448 -14.31077 -10.27119 -10.26956 -10.26361 -10.25787 -10.24584 -10.24360 -10.22172 -10.21677 -10.20480 -10.20246 -10.20145 -10.19995 -10.19934 -10.19794 -10.19722 -10.19524 -10.19434 -9.48806 -7.25246 -7.24298 -7.24263 -1.23437 -1.11369 -1.08918 -0.91750 -0.91579 -0.88501 -0.85824 -0.85559 -0.79816 -0.79329 -0.77535 -0.75903 -0.75416 -0.70058 -0.66683 -0.64408 -0.63892 -0.63049 -0.62564 -0.60673 -0.59283 -0.56404 -0.55536 -0.54090 -0.53108 -0.51598 -0.50834 -0.49779 -0.48418 -0.47814 -0.47728 -0.47217 -0.46522 -0.45216 -0.45105 -0.44737 -0.44296 -0.42816 -0.42314 -0.41654 -0.41211 -0.39856 -0.38355 -0.38091 -0.37748 -0.36758 -0.35476 -0.34938 -0.33805 -0.33636 -0.31542 -0.29955 -0.28630 -0.28030 -0.27950 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24.09689 24.16683 24.18216 25.97941 26.26200 26.76205 35.47418 35.53597 35.67945 49.94895 66.79494 215.81455 1-A. Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.370104 -0.172461 -0.008996 0.155486 -0.144894 -0.123703 0.146114 -1.234278 -0.305851 1.363902 1.136920 -0.548277 -1.043979 0.105718 -0.114006 0.118551 0.026319 -0.083437 -0.631625 -0.273006 -0.500980 -0.119595 -0.087739 0.188842 0.172878 0.194697 0.134548 0.147027 0.143069 0.138900 0.138764 0.158393 0.147446 0.133584 0.136226 0.135339 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F O N N N C C C C C C C C C C C C C C C C C 0.370104 -0.172461 -0.008996 0.155486 -0.144894 -0.123703 0.146114 -1.045436 0.061724 1.363902 1.136920 -0.413729 -0.896952 0.105718 0.029063 0.257451 0.165083 0.074956 -0.484179 -0.139422 -0.500980 0.016631 0.047600 0.00000 1.66952090e+00 -4.35073758e-01 3.83268098e-02 2.43800101e+02 3.49651401e+00 2.05029970e+02 -9.56161641e+00 7.88377566e+00 2.07657287e+02 -2.7022 -0.0007 0.0013 0.0016 2.5049 3.1428 23.4857 25.9153 31.3177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4799 25.9148 31.3143 40.1466 42.7154 49.3318 87.6722 97.9018 144.1168 168.4787 184.7346 206.7555 246.9841 265.8600 323.2571 335.3944 360.9592 398.8006 417.5491 421.7150 428.6624 455.0277 467.5593 512.7705 517.1937 547.2972 616.9122 634.3886 648.9936 650.3813 680.2214 691.9976 702.3907 736.8305 742.0102 760.8515 777.4690 806.8610 829.5451 842.9645 854.7482 863.7376 874.2908 886.8464 898.9229 955.5250 967.7233 968.6102 975.9208 980.6763 982.7355 1003.7424 1030.8776 1036.8016 1050.1446 1059.0603 1070.9464 1106.7901 1125.0435 1151.3020 1157.9824 1179.8970 1183.6843 1193.8833 1221.8459 1228.8763 1241.9566 1263.2453 1302.6692 1305.8163 1318.2981 1322.2460 1325.9527 1331.6436 1358.7143 1384.7230 1395.3195 1436.8424 1445.1250 1447.4341 1471.0407 1476.0887 1507.8738 1538.7577 1543.3719 1610.0748 1634.6217 1637.2802 1649.4602 3065.7281 3103.1062 3132.5840 3172.4248 3172.5612 3186.4963 3188.8955 3199.0877 3202.1931 3202.9908 3204.3624 3247.4021 3251.9015 5.2882 7.8440 7.4359 5.6232 5.2075 6.4037 7.6425 6.6604 5.2344 6.2535 6.3673 6.9963 7.6247 6.9871 7.7086 5.7102 3.4967 5.2903 6.7286 3.2847 3.8558 3.7354 5.3733 3.6983 5.0942 3.0540 5.3670 5.4982 4.9125 5.7697 4.2089 3.5014 6.1265 4.1385 5.0653 1.6390 2.2802 5.0334 1.2504 5.2345 1.7750 1.4459 2.4013 1.8417 1.4041 1.9340 1.7184 2.2224 2.8986 1.6484 2.7718 1.3129 2.7748 4.3791 5.1661 2.6149 2.2860 1.6980 1.3085 1.6592 2.0069 1.3676 1.5574 1.1234 1.6059 2.5088 3.2519 1.8358 1.7031 2.9175 3.9023 1.3097 3.4920 7.9203 2.7544 2.1661 1.7468 3.0986 2.7215 3.1267 2.1555 1.2840 2.6524 3.9939 2.7532 5.7397 7.3091 6.2729 5.8619 1.0630 1.0873 1.1031 1.0898 1.0867 1.0911 1.0888 1.0932 1.0942 1.0965 1.0955 1.0958 1.1014 0.0017 0.0031 0.0043 0.0053 0.0056 0.0092 0.0346 0.0376 0.0641 0.1046 0.1280 0.1762 0.2740 0.2910 0.4746 0.3785 0.2684 0.4957 0.6912 0.3442 0.4174 0.4557 0.6921 0.5729 0.8028 0.5390 1.2035 1.3037 1.2191 1.4379 1.1474 0.9879 1.7808 1.3238 1.6431 0.5590 0.8121 1.9307 0.5070 2.1915 0.7641 0.6356 1.0814 0.8534 0.6685 1.0404 0.9481 1.2285 1.6265 0.9340 1.5772 0.7793 1.7374 2.7735 3.3567 1.7280 1.5448 1.2255 0.9758 1.2958 1.5855 1.1218 1.2856 0.9434 1.4125 2.2322 2.9553 1.7260 1.7027 2.9311 3.9958 1.3491 3.6173 8.2750 2.9959 2.4471 2.0037 3.7691 3.3486 3.8595 2.7482 1.6483 3.5532 5.5718 3.8640 8.7666 11.5066 9.9075 9.3967 5.8862 6.1688 6.3777 6.4623 6.4446 6.5272 6.5234 6.5915 6.6108 6.6281 6.6272 6.8088 6.8622 0.3593 0.4866 0.4285 1.3963 0.2417 0.2510 1.6794 0.8187 0.4432 1.6770 0.7902 1.8121 0.2076 0.9840 0.4024 0.3390 1.4697 3.2444 4.2218 1.2470 3.2937 2.8089 6.7463 4.3356 8.0018 17.9029 22.4635 0.9578 9.2166 5.2703 27.6980 25.9160 14.5955 5.7880 8.2958 61.5014 17.2367 7.1707 0.7740 24.2886 46.6874 17.9251 10.7538 4.8058 6.2418 7.9550 5.5987 0.6466 19.9691 3.2573 6.9707 0.2415 4.3358 37.3335 30.9266 4.9698 9.0208 2.7559 4.1951 3.3829 30.4576 26.5059 8.3121 0.4930 26.0561 1.0743 116.1386 17.7280 2.0341 25.9468 10.7031 2.9543 7.2211 2.1247 15.0686 9.6106 12.4899 1.5993 41.5166 7.2519 21.2752 7.7611 21.0378 60.4019 89.5809 5.4554 4.0831 3.3888 38.4040 17.2980 11.3035 2.5766 2.3474 1.4691 7.3804 1.7216 2.0353 1.4726 4.8266 1.3167 1.4967 2.6733 -0.11 0.13 -0.01 0.08 -0.04 -0.04 0.00 -0.01 0.06 0.01 -0.02 -0.01 0.03 -0.08 -0.08 -0.03 0.05 -0.08 0.01 -0.03 0.05 0.01 -0.02 0.06 0.02 -0.05 0.05 0.01 -0.04 0.02 0.00 -0.01 0.05 -0.16 -0.08 -0.07 0.20 0.01 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF2/op #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 epoxiconazole_RR CONF2 gas Redundant internal coordinates found in file. 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0.3368936 0.1862587 0.1504716 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= 592 RedAO= T EigKep= 1.02D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.41D-07 NBFU= 590 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= 612 611 611 612 612 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43177634892 -1455.43177634916 -0.000000000232 -1455.43177635 2 1.450377913047e+03 -7.464134274960e+03 2.533460233902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 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Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.370104 -0.172461 -0.008996 0.155486 -0.144894 -0.123703 0.146114 -1.234278 -0.305851 1.363902 1.136920 -0.548277 -1.043979 0.105718 -0.114006 0.118551 0.026319 -0.083437 -0.631625 -0.273006 -0.500980 -0.119595 -0.087739 0.188842 0.172878 0.194697 0.134548 0.147027 0.143069 0.138900 0.138764 0.158393 0.147446 0.133584 0.136226 0.135339 0.00000 4.2435 -1.1058 0.0974 4.3863 -147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984 -4.9340 -0.2421 5.1760 2.6928 4.1052 3.9984 117.0390 -51.8956 -2.3490 -4.6330 57.3890 -21.3979 20.4402 22.9545 3.0677 -4.6324 -6118.6237 -2795.3553 -1198.4646 -73.9095 196.6300 25.4702 31.9073 -12.2002 4.4033 -1480.4099 -1295.5902 -607.5004 45.7108 -25.4276 3.7426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-08T00:00:00.000 0 Wavefunction epoxiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4317763 RMSD=1.301e-09 Dipole=-0.6486527,-1.5987219,0.0373664 Quadrupole=2.4504071,-4.395613,1.9452059,-1.1470391,4.4797546,0.6086807 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.0954542632 -3.1775732167 1.8044457566 0 -2.9489435965 3.327705815 1.3298602737 0 0.9917951426 -0.6570938838 -1.7437169104 0 2.8481245473 1.4200219274 -0.3493004126 0 2.9456904198 2.4703941707 0.5062102674 0 3.294384263 3.1454106006 -1.6269604315 0 1.0420372173 -0.2333661881 -0.3654525866 0 0.7321585084 -1.6342078806 -0.7280851936 0 2.4447249169 0.1009108556 0.1136166312 0 -0.0405909558 0.7022204733 0.0739587183 0 -0.6545607195 -2.1696477751 -0.6278055889 0 -0.5239833169 0.6400623509 1.3829089925 0 -0.5480024781 1.6572486277 -0.8062146548 0 -1.0540886468 -2.9045274886 0.4906628893 0 -1.5956112936 -1.9349722143 -1.6322358663 0 -1.5081959991 1.5237635252 1.8145676041 0 -1.5306805888 2.5513217178 -0.3882576699 0 3.0506511119 1.8474066656 -1.6166662634 0 -2.3437686687 -3.4070811701 0.615661295 0 -2.8914279723 -2.4310040781 -1.5242310045 0 -1.9896026798 2.4641977367 0.916232549 0 -3.2647164606 -3.1681453124 -0.4020081363 0 3.218480525 3.4767890212 -0.3075116251 0 1.5239587472 -2.3711307958 -0.6030198488 0 3.1518905857 -0.6444129031 -0.2563215491 0 2.4842354435 0.123072225 1.2021889053 0 -0.1413982287 -0.1099436594 2.0663066293 0 -0.1760606117 1.6964088161 -1.8224494371 0 -1.2917829873 -1.3501768042 -2.49122904 0 -1.9035214868 1.4911150846 2.8217503093 0 -1.9372561966 3.3036439195 -1.0520361414 0 3.0026236001 1.1867174786 -2.4685050668 0 -2.6194218037 -3.96825499 1.4992394958 0 -3.6091822673 -2.2396153837 -2.3130053991 0 -4.2726633236 -3.5554151743 -0.3104035995 0 3.3702225108 4.4791875219 0.0620854265 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF2/op #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 epoxiconazole_RR CONF2 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 2024.9056566637 36 36 36 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 -0.0413050008 0.000000 7.198072 0.000000 4.443614 6.391786 0.000000 5.775266 6.329679 3.115247 0.000000 6.458235 6.013326 4.319845 1.358197 0.000000 7.873235 6.910511 4.446863 2.192836 2.264432 0.000000 3.777940 5.610993 1.442804 2.448654 3.419651 4.252129 0.000000 3.033329 6.512007 1.433063 3.734851 4.823999 5.497066 1.479826 0.000000 4.373378 6.401806 2.476947 1.455018 2.453477 3.608394 1.519467 2.579144 0.000000 4.250399 4.114484 2.493492 3.006504 3.497307 4.470387 1.496826 2.588303 2.557331 0.000000 2.737569 6.270370 2.498713 5.023156 5.981454 6.696441 2.587752 1.489880 3.912891 3.019447 0.000000 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5.881103 6.830087 4.301712 6.394583 7.283601 8.948465 2.485649 2.486353 0.000000 8.507991 6.547139 5.941315 3.130546 2.100649 2.153506 5.273651 6.705025 4.475322 5.089132 7.802682 5.625682 4.906095 8.618437 8.286837 5.966967 5.285672 3.137930 9.754454 9.459144 5.789428 10.135063 1.079088 7.125862 5.138125 4.589177 6.116249 4.885842 7.888929 6.660083 5.549099 4.168858 10.454690 9.974741 11.095373 0.000000 C17H13ClFN3O 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 0 316.65280319999977 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0.3368936 0.1862587 0.1504716 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= 592 RedAO= T EigKep= 1.02D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.41D-07 NBFU= 590 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= 612 611 611 612 612 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43177634892 -1455.43177634897 -0.000000000051 -1455.43177635 2 1.450377913047e+03 -7.464134274960e+03 2.533460233902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. 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215.49 0.0376 0.000 82 87 0.21380 83 87 0.45098 83 88 -0.11473 84 86 0.19050 84 88 0.22173 84 89 -0.19116 85 89 0.29309 9 Singlet-A 5.8043 213.61 0.0248 0.000 81 86 0.23338 81 87 -0.14009 83 86 -0.17470 83 87 0.22713 83 88 -0.15210 84 88 0.11982 84 89 0.44521 85 89 -0.25767 10 Singlet-A 5.8483 212.00 0.0063 0.000 81 86 -0.32716 81 87 0.14481 82 86 -0.23332 82 87 0.26657 83 86 0.15830 83 88 0.16635 84 88 -0.17915 84 89 0.35621 PT58137.700S Thu Jul 8 02:11:06 2021 -101.57329 -24.69570 -19.16842 -14.40977 -14.34448 -14.31077 -10.27119 -10.26956 -10.26361 -10.25787 -10.24584 -10.24360 -10.22172 -10.21677 -10.20480 -10.20246 -10.20145 -10.19995 -10.19934 -10.19794 -10.19722 -10.19524 -10.19434 -9.48806 -7.25246 -7.24298 -7.24263 -1.23437 -1.11369 -1.08918 -0.91750 -0.91579 -0.88501 -0.85824 -0.85559 -0.79816 -0.79329 -0.77535 -0.75903 -0.75416 -0.70058 -0.66683 -0.64408 -0.63892 -0.63049 -0.62564 -0.60673 -0.59283 -0.56404 -0.55536 -0.54090 -0.53108 -0.51598 -0.50834 -0.49779 -0.48418 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2.25808 2.27574 2.29207 2.30363 2.30739 2.31690 2.31868 2.32897 2.33702 2.35370 2.35522 2.37154 2.38817 2.40353 2.41364 2.41840 2.43066 2.43485 2.44435 2.45692 2.47004 2.52824 2.54482 2.55525 2.57341 2.59421 2.60194 2.61362 2.62274 2.63037 2.64349 2.65198 2.65868 2.67285 2.67841 2.69128 2.69981 2.71542 2.72865 2.74015 2.74685 2.74978 2.75153 2.76199 2.76907 2.77260 2.78697 2.79261 2.79863 2.81254 2.82085 2.82601 2.84080 2.84778 2.84983 2.85537 2.86232 2.86317 2.88370 2.90908 2.91507 2.91942 2.92535 2.92838 2.95166 2.95488 2.98004 2.99297 3.02266 3.04100 3.06152 3.08608 3.10905 3.11714 3.12108 3.13408 3.14454 3.16911 3.18059 3.20268 3.21060 3.22457 3.26023 3.28309 3.33565 3.35935 3.39364 3.40592 3.42311 3.50624 3.52033 3.52930 3.53994 3.56159 3.57661 3.61078 3.66319 3.66764 3.68736 3.69297 3.73053 3.78461 3.78778 3.80648 3.83601 3.85217 3.86491 3.89101 3.94874 3.95656 3.97917 3.98694 4.01377 4.02415 4.07084 4.11702 4.14239 4.15199 4.15375 4.18471 4.21970 4.27485 4.46568 4.61637 4.64529 4.80905 4.82517 4.84067 4.87283 5.08988 5.19988 5.43974 5.54727 5.63673 6.33634 6.44046 6.73596 9.81373 23.53647 23.62766 23.80030 23.85665 23.89205 23.91185 23.93818 23.94855 23.95191 23.97380 23.98246 24.04697 24.06796 24.09306 24.09689 24.16683 24.18216 25.97941 26.26200 26.76205 35.47418 35.53597 35.67945 49.94895 66.79494 215.81455 1-A. Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.370104 -0.172461 -0.008996 0.155486 -0.144894 -0.123703 0.146114 -1.234278 -0.305851 1.363902 1.136920 -0.548277 -1.043979 0.105718 -0.114006 0.118551 0.026319 -0.083437 -0.631625 -0.273006 -0.500980 -0.119595 -0.087739 0.188842 0.172878 0.194697 0.134548 0.147027 0.143069 0.138900 0.138764 0.158393 0.147446 0.133584 0.136226 0.135339 -0.00000 4.2435 -1.1058 0.0974 4.3863 -147.6434 -142.9515 -137.5334 2.6928 4.1052 3.9984 -4.9340 -0.2421 5.1760 2.6928 4.1052 3.9984 117.0390 -51.8956 -2.3490 -4.6330 57.3890 -21.3979 20.4402 22.9545 3.0677 -4.6324 -6118.6237 -2795.3553 -1198.4646 -73.9095 196.6300 25.4702 31.9073 -12.2002 4.4033 -1480.4099 -1295.5902 -607.5004 45.7108 -25.4276 3.7426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-08T00:00:00.000 0 Electronic spectrum epoxiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4317763 RMSD=1.090e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.0954542632 -3.1775732167 1.8044457566 0 -2.9489435965 3.327705815 1.3298602737 0 0.9917951426 -0.6570938838 -1.7437169104 0 2.8481245473 1.4200219274 -0.3493004126 0 2.9456904198 2.4703941707 0.5062102674 0 3.294384263 3.1454106006 -1.6269604315 0 1.0420372173 -0.2333661881 -0.3654525866 0 0.7321585084 -1.6342078806 -0.7280851936 0 2.4447249169 0.1009108556 0.1136166312 0 -0.0405909558 0.7022204733 0.0739587183 0 -0.6545607195 -2.1696477751 -0.6278055889 0 -0.5239833169 0.6400623509 1.3829089925 0 -0.5480024781 1.6572486277 -0.8062146548 0 -1.0540886468 -2.9045274886 0.4906628893 0 -1.5956112936 -1.9349722143 -1.6322358663 0 -1.5081959991 1.5237635252 1.8145676041 0 -1.5306805888 2.5513217178 -0.3882576699 0 3.0506511119 1.8474066656 -1.6166662634 0 -2.3437686687 -3.4070811701 0.615661295 0 -2.8914279723 -2.4310040781 -1.5242310045 0 -1.9896026798 2.4641977367 0.916232549 0 -3.2647164606 -3.1681453124 -0.4020081363 0 3.218480525 3.4767890212 -0.3075116251 0 1.5239587472 -2.3711307958 -0.6030198488 0 3.1518905857 -0.6444129031 -0.2563215491 0 2.4842354435 0.123072225 1.2021889053 0 -0.1413982287 -0.1099436594 2.0663066293 0 -0.1760606117 1.6964088161 -1.8224494371 0 -1.2917829873 -1.3501768042 -2.49122904 0 -1.9035214868 1.4911150846 2.8217503093 0 -1.9372561966 3.3036439195 -1.0520361414 0 3.0026236001 1.1867174786 -2.4685050668 0 -2.6194218037 -3.96825499 1.4992394958 0 -3.6091822673 -2.2396153837 -2.3130053991 0 -4.2726633236 -3.5554151743 -0.3104035995 0 3.3702225108 4.4791875219 0.0620854265 Gaussian 16 8-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0955,-3.1776,1.8044;-2.9489,3.3277,1.3299;.9918,-.6571,-1.7437;2.8481,1.42,-.3493;2.9457,2.4704,.5062;3.2944,3.1454,-1.627;1.042,-.2334,-.3655;.7322,-1.6342,-.7281;2.4447,.1009,.1136;-.0406,.7022,.074;-.6546,-2.1696,-.6278;-.524,.6401,1.3829;-.548,1.6572,-.8062;-1.0541,-2.9045,.4907;-1.5956,-1.935,-1.6322;-1.5082,1.5238,1.8146;-1.5307,2.5513,-.3883;3.0507,1.8474,-1.6167;-2.3438,-3.4071,.6157;-2.8914,-2.431,-1.5242;-1.9896,2.4642,.9162;-3.2647,-3.1681,-.402;3.2185,3.4768,-.3075;1.524,-2.3711,-.603;3.1519,-.6444,-.2563;2.4842,.1231,1.2022;-.1414,-.1099,2.0663;-.1761,1.6964,-1.8224;-1.2918,-1.3502,-2.4912;-1.9035,1.4911,2.8218;-1.9373,3.3036,-1.052;3.0026,1.1867,-2.4685;-2.6194,-3.9683,1.4992;-3.6092,-2.2396,-2.313;-4.2727,-3.5554,-.3104;3.3702,4.4792,.0621; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF2/op #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 epoxiconazole_RR CONF2 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 2024.9056566637 36 36 36 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 -0.0413050008 0.000000 7.198072 0.000000 4.443614 6.391786 0.000000 5.775266 6.329679 3.115247 0.000000 6.458235 6.013326 4.319845 1.358197 0.000000 7.873235 6.910511 4.446863 2.192836 2.264432 0.000000 3.777940 5.610993 1.442804 2.448654 3.419651 4.252129 0.000000 3.033329 6.512007 1.433063 3.734851 4.823999 5.497066 1.479826 0.000000 4.373378 6.401806 2.476947 1.455018 2.453477 3.608394 1.519467 2.579144 0.000000 4.250399 4.114484 2.493492 3.006504 3.497307 4.470387 1.496826 2.588303 2.557331 0.000000 2.737569 6.270370 2.498713 5.023156 5.981454 6.696441 2.587752 1.489880 3.912891 3.019447 0.000000 3.890468 3.620314 3.708907 3.870400 4.019621 5.469553 2.504409 3.347610 3.273380 1.396740 3.457527 0.000000 5.532186 3.621845 2.933610 3.434927 3.819628 4.201450 2.509367 3.532507 3.496383 1.394364 3.832534 2.414023 0.000000 1.766926 6.567759 3.772141 5.885111 6.699870 7.745663 3.501682 2.507935 4.627799 3.769543 1.396654 3.693404 4.769467 0.000000 4.026728 6.188805 2.887918 5.713904 6.678595 7.051409 3.384877 2.515245 4.849447 3.504850 1.396255 4.107346 3.831951 2.395826 0.000000 4.967330 2.359005 4.864924 4.865246 4.737617 6.126878 3.787305 4.632176 4.532475 2.420437 4.509453 1.391378 2.794332 4.644211 4.883743 0.000000 6.346062 2.359274 4.300475 4.522753 4.565580 5.016829 3.791291 4.770176 4.696833 2.419336 4.807548 2.793454 1.392735 5.546705 4.656021 2.430807 0.000000 6.759262 6.846053 3.244619 1.352735 2.214889 1.320729 3.151140 4.276286 2.532049 3.704786 5.553662 4.820077 3.693684 6.623489 5.991192 5.714998 4.795110 0.000000 2.723177 6.799535 4.924945 7.154567 7.907912 8.930469 4.743283 3.796059 5.957158 4.741775 2.435339 4.503294 5.558232 1.389770 2.789245 5.142838 6.096846 7.854470 0.000000 4.534195 6.427432 4.274851 7.010943 7.887861 8.328939 4.652368 3.794616 6.129247 4.527536 2.423935 4.846412 4.766655 2.767641 1.391709 5.357340 5.288255 7.322680 2.414911 0.000000 6.079964 1.355385 5.070160 5.108374 4.952300 5.903592 4.255633 5.187359 5.088475 2.759101 5.063488 2.386063 2.386672 5.466215 5.099276 1.386786 1.385603 5.674519 5.889626 5.543659 0.000000 4.019860 6.730168 5.120884 7.643355 8.437247 9.186038 5.211755 4.293518 6.599266 5.059769 2.803729 5.019959 5.552328 2.398589 2.412486 5.478374 5.976569 8.155674 1.393157 1.393595 5.923425 0.000000 7.648150 6.382815 4.910173 2.090263 1.322644 1.362541 4.301804 5.699208 3.488925 4.297127 6.854581 4.991050 4.212580 7.720954 7.363256 5.537057 4.839167 2.096888 8.898232 8.585651 5.444908 9.284176 0.000000 2.913222 7.497974 2.126572 4.023758 5.166437 5.883459 2.204251 1.088873 2.733563 3.514485 2.187957 4.147923 4.534551 2.850786 3.313795 5.496262 5.797196 4.599383 4.185414 4.510860 6.167142 4.858708 6.095646 0.000000 4.472747 7.450764 2.622693 2.088734 3.213409 4.032582 2.152290 2.656569 1.091991 3.480581 4.117452 4.224808 4.391951 4.832842 5.108567 5.541297 5.670679 2.840766 6.212484 6.428157 6.121544 6.896615 4.122058 2.398315 0.000000 4.118647 6.309153 3.393287 2.054656 2.491435 4.218407 2.159742 3.143846 1.089514 2.825432 4.296218 3.057666 3.947385 4.710877 5.377235 4.275097 4.954338 3.352626 6.009627 6.546329 5.057457 6.815865 3.750430 3.225207 1.778215 0.000000 3.087883 4.499122 4.012453 4.136810 4.315340 6.003512 2.707251 3.300774 3.247382 2.153886 3.429863 1.084395 3.397010 3.335469 4.373178 2.144879 3.877799 5.252113 4.222076 5.083497 3.371162 5.019989 5.457880 3.874492 4.065220 2.773977 0.000000 6.081430 4.504117 2.628509 3.375241 3.970773 3.765874 2.707514 3.621533 3.628014 2.145490 4.074620 3.392822 1.082870 5.223987 3.903618 3.877149 2.150065 3.236791 6.057141 4.949514 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7.840592 5.881103 6.830087 4.301712 6.394583 7.283601 8.948465 2.485649 2.486353 0.000000 8.507991 6.547139 5.941315 3.130546 2.100649 2.153506 5.273651 6.705025 4.475322 5.089132 7.802682 5.625682 4.906095 8.618437 8.286837 5.966967 5.285672 3.137930 9.754454 9.459144 5.789428 10.135063 1.079088 7.125862 5.138125 4.589177 6.116249 4.885842 7.888929 6.660083 5.549099 4.168858 10.454690 9.974741 11.095373 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6765,-1.5955,-1.9336;-.8141,4.5402,-.5261;-.221,-1.5145,1.4345;-2.8443,-1.4484,-.2444;-3.6628,-.7291,-1.0551;-4.6176,-1.0305,.9759;-.457,-1.0245,.0981;.8157,-1.6869,.4602;-1.502,-1.8231,-.6629;-.5314,.4628,-.0526;2.0695,-.9034,.6445;-.0706,1.0666,-1.2247;-1.0872,1.2474,.9573;3.0035,-.8024,-.3889;2.3351,-.2331,1.8402;-.1617,2.4449,-1.3916;-1.189,2.6279,.8038;-3.43,-1.6083,.9644;4.1762,-.0699,-.2487;3.5046,.5045,1.9987;-.7228,3.1969,-.3704;4.4254,.5845,.9557;-4.7111,-.5088,-.2793;.9559,-2.716,.1331;-1.3536,-2.8909,-.4893;-1.4371,-1.6213,-1.7316;.3745,.4613,-2.0067;-1.4358,.7759,1.8677;1.6031,-.2962,2.6355;.1944,2.9367,-2.2878;-1.6199,3.2572,1.572;-2.9535,-2.1344,1.7772;4.8751,-.0098,-1.073;3.695,1.0185,2.9333;5.3369,1.1589,1.0715;-5.5701,.0419,-.6304; 0.3368936 0.1862587 0.1504716 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= 1022 RedAO= T EigKep= 1.12D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.63D-07 NBFU= 1017 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= 1148 1148 1148 1148 1148 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43569226603 -1455.50615479466 -0.070462528631 -1455.50598751809 0.000167276570 -1455.50657046054 -0.000582942455 -1455.50661962263 -0.000049162090 -1455.50662853694 -0.000008914304 -1455.50662961954 -0.000001082597 -1455.50662971178 -0.000000092249 -1455.50662972591 -0.000000014125 -1455.50662972687 -0.000000000957 -1455.50662972713 -0.000000000260 -1455.50662972720 -0.000000000075 -1455.50662973 12 1.450012350566e+03 -7.464252868083e+03 2.533869536127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. 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6.01637 6.04470 6.06201 6.06816 6.14753 6.14806 6.18606 6.23958 6.37511 6.41655 6.45415 6.50062 6.52550 6.59829 6.62894 6.66078 6.67858 6.75086 6.75550 6.84755 6.87016 6.92733 7.07698 7.09538 7.10100 7.13411 7.14190 7.16134 7.17624 7.18857 7.19436 7.21919 7.24226 7.25997 7.26198 7.27362 7.28402 7.28836 7.30177 7.32160 7.33686 7.34515 7.35581 7.35972 7.37771 7.39177 7.39967 7.41257 7.42562 7.43173 7.44286 7.44774 7.46822 7.47361 7.48266 7.50334 7.51392 7.53394 7.57624 7.59097 7.59913 7.61202 7.62438 7.62559 7.63556 7.65004 7.67065 7.68543 7.72842 7.77193 7.81179 7.84637 7.85389 7.85713 7.86790 7.89534 7.90879 7.93643 7.95083 7.95982 7.96322 7.98132 7.99360 8.01141 8.02727 8.03753 8.05348 8.10123 8.11968 8.17545 8.19334 8.26694 8.27042 8.28444 8.31489 8.33548 8.34444 8.35606 8.42269 8.45023 8.48140 8.49504 8.54851 8.63730 8.74436 8.82225 8.97244 9.36570 9.38456 10.10051 10.18901 10.45077 10.49985 10.52702 10.55570 10.57953 10.67122 10.70516 10.79181 10.91496 10.98627 11.08753 11.28485 11.48746 12.28745 14.51366 14.53818 14.60249 14.79510 15.14142 19.33143 19.35174 19.38903 19.48357 19.74549 23.97127 24.07922 24.45039 24.53530 24.76721 24.92197 24.97516 24.98225 24.98647 25.01363 25.14522 25.36027 25.39019 25.39711 25.42017 25.77999 25.81267 26.26354 27.16508 28.43431 36.16833 36.21816 36.33872 50.34986 67.02575 216.12443 1-A. Mulliken charges: 1 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.513436 -0.534040 -0.771808 -0.143826 -0.696510 -0.896266 0.669857 -0.116664 0.421807 1.314244 0.542857 -0.541991 -0.510822 0.818097 -0.214539 -0.145082 -0.316687 0.486849 -0.624615 -0.267649 -0.229653 -0.253097 0.459508 0.151561 0.154002 0.163803 0.159199 0.167672 0.146286 0.150176 0.152673 0.217001 0.145909 0.137815 0.137427 0.179942 -0.00000 4.1600 -1.0432 0.1196 4.2905 -147.1709 -141.9729 -137.3032 2.4277 4.0546 3.6929 -5.0219 0.1761 4.8458 2.4277 4.0546 3.6929 113.7509 -47.8007 -2.3760 -4.9577 55.4129 -21.1707 19.5611 22.0206 2.6836 -4.4246 -6109.1376 -2764.5895 -1199.4265 -78.0698 190.5801 21.0467 28.2135 -13.6202 2.8412 -1474.6041 -1291.9042 -606.8501 43.4008 -24.5415 3.2834 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-08T00:00:00.000 0 Single Point epoxiconazole_RR CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5066297 RMSD=6.605e-09 Dipole=-0.6505007,-1.5573256,0.0306438 Quadrupole=2.3371877,-4.1498496,1.8126618,-1.3428671,4.237137,0.7813984 PG=C01 [X(C17H13Cl1F1N3O1)] 0 0.0954542632 -3.1775732167 1.8044457566 0 -2.9489435965 3.327705815 1.3298602737 0 0.9917951426 -0.6570938838 -1.7437169104 0 2.8481245473 1.4200219274 -0.3493004126 0 2.9456904198 2.4703941707 0.5062102674 0 3.294384263 3.1454106006 -1.6269604315 0 1.0420372173 -0.2333661881 -0.3654525866 0 0.7321585084 -1.6342078806 -0.7280851936 0 2.4447249169 0.1009108556 0.1136166312 0 -0.0405909558 0.7022204733 0.0739587183 0 -0.6545607195 -2.1696477751 -0.6278055889 0 -0.5239833169 0.6400623509 1.3829089925 0 -0.5480024781 1.6572486277 -0.8062146548 0 -1.0540886468 -2.9045274886 0.4906628893 0 -1.5956112936 -1.9349722143 -1.6322358663 0 -1.5081959991 1.5237635252 1.8145676041 0 -1.5306805888 2.5513217178 -0.3882576699 0 3.0506511119 1.8474066656 -1.6166662634 0 -2.3437686687 -3.4070811701 0.615661295 0 -2.8914279723 -2.4310040781 -1.5242310045 0 -1.9896026798 2.4641977367 0.916232549 0 -3.2647164606 -3.1681453124 -0.4020081363 0 3.218480525 3.4767890212 -0.3075116251 0 1.5239587472 -2.3711307958 -0.6030198488 0 3.1518905857 -0.6444129031 -0.2563215491 0 2.4842354435 0.123072225 1.2021889053 0 -0.1413982287 -0.1099436594 2.0663066293 0 -0.1760606117 1.6964088161 -1.8224494371 0 -1.2917829873 -1.3501768042 -2.49122904 0 -1.9035214868 1.4911150846 2.8217503093 0 -1.9372561966 3.3036439195 -1.0520361414 0 3.0026236001 1.1867174786 -2.4685050668 0 -2.6194218037 -3.96825499 1.4992394958 0 -3.6091822673 -2.2396153837 -2.3130053991 0 -4.2726633236 -3.5554151743 -0.3104035995 0 3.3702225108 4.4791875219 0.0620854265