Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization triflumizole_E CONF276 gas EM64L-G16RevC.01 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2941194/Gau-11666.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941194/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF276/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 triflumizole_E CONF276 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7252 1.3364 1.3399 1.3331 1.3979 1.4102 1.3898 1.3804 1.3744 1.2622 1.3854 1.2911 1.3731 1.5102 1.0968 1.1001 1.514 1.1004 1.1006 1.4004 1.394 1.5222 1.0925 1.0924 1.3859 1.5014 1.3832 1.0821 1.3852 1.0804 1.355 1.075 1.0911 1.0912 1.0891 1.0776 1.384 1.0812 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 112.9353 125.8714 127.7788 106.3254 122.8785 105.6504 117.6025 116.2733 126.1056 108.0952 111.7868 111.9308 108.7602 109.567 106.6507 109.3834 110.2383 110.438 110.0797 110.0127 106.6594 120.053 121.0936 118.704 111.4617 109.1939 109.3056 110.0067 110.0874 106.6615 120.3223 119.3126 120.357 120.9753 119.0996 119.9208 119.9186 120.7061 119.3752 105.2559 121.6912 133.0433 111.6056 111.5849 111.0739 107.5717 107.3724 107.4118 111.8675 122.7665 125.3388 106.8677 107.115 111.8266 107.3629 111.3047 112.0725 119.5824 120.1083 120.3092 119.5647 119.9443 120.4909 110.8981 121.3771 127.7243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -176.2039 -56.5358 63.0403 179.5015 58.3288 -59.282 6.1765 -172.351 -171.7805 9.692 -178.8317 2.1584 -0.5141 -179.524 178.6536 0.4596 0.3785 -177.8154 176.2101 -5.4243 120.9379 -63.5641 -0.0741 178.0642 -0.2715 179.4967 -76.2231 162.2191 45.995 105.3921 -16.1657 -132.3898 -179.3695 -57.6261 58.7095 -58.1008 63.6427 179.9783 59.1567 -179.0998 -62.7642 176.5464 -4.4874 0.9415 179.9077 -175.9854 3.2609 -0.428 178.8182 -60.1605 60.2297 -179.9474 178.5682 -61.0416 58.7813 61.3072 -178.3027 -58.4797 -0.8645 179.2081 -179.8198 0.2528 -176.7169 -57.2653 62.9853 2.249 121.7006 -118.0489 -0.1638 179.7603 -179.4039 0.5202 -179.6707 0.2606 0.2577 -179.8111 0.4951 -179.2548 179.3423 -0.4075 -179.8163 0.2528 0.2599 -179.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2111.9556939397 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.33D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.45D-07 NBFU= 602 Berny optimization. local minimum Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00377 0.00499 0.00643 0.00740 0.00997 0.01563 0.01617 0.01802 0.01937 0.02075 0.02150 0.02231 0.02258 0.02270 0.02279 0.02293 0.02294 0.02302 0.02380 0.02449 0.02521 0.02552 0.03394 0.03724 0.04439 0.04955 0.05357 0.05530 0.05589 0.05629 0.06598 0.07403 0.08274 0.10720 0.11246 0.11322 0.12155 0.13124 0.13717 0.13851 0.15436 0.15761 0.15995 0.16000 0.16001 0.16006 0.16018 0.16038 0.16209 0.20893 0.21561 0.22168 0.22314 0.22499 0.22923 0.23396 0.23952 0.24281 0.24848 0.24959 0.24977 0.25000 0.25009 0.25246 0.25673 0.26001 0.29034 0.29589 0.30458 0.31213 0.31726 0.32798 0.33434 0.33625 0.33648 0.33794 0.34529 0.34560 0.34684 0.34759 0.34963 0.35703 0.35762 0.35844 0.36008 0.36262 0.36305 0.36731 0.39910 0.43150 0.44111 0.44406 0.45220 0.46007 0.46870 0.47452 0.47784 0.48562 0.49564 0.50966 0.51648 0.53513 0.55629 0.57414 0.59107 0.66671 0.83662 -1.47446529e-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 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31779 2.55627 2.56588 2.55177 2.67667 2.70031 2.64831 2.63395 2.62485 2.40230 2.63660 2.46012 2.62352 2.86636 2.07019 2.07731 2.87089 2.07990 2.08047 2.66156 2.65045 2.89379 2.06821 2.06780 2.63103 2.84977 2.62613 2.04732 2.62734 2.04244 2.57264 2.03198 2.06790 2.06807 2.06396 2.03600 2.62841 2.04579 2.03811 1.97280 2.20221 2.22651 1.85365 2.14591 1.84341 2.05721 2.02293 2.20251 1.88951 1.94008 1.93976 1.89902 1.91314 1.88199 1.89423 1.91307 1.91418 1.93275 1.93177 1.87787 2.09729 2.11570 2.06685 1.95495 1.89402 1.89455 1.92665 1.92732 1.86359 2.10563 2.08804 2.08934 2.11294 2.07011 2.10011 2.08785 2.09720 2.09814 1.83998 2.11162 2.33144 1.94355 1.94405 1.93500 1.88080 1.87848 1.87907 1.95139 2.12874 2.20196 1.86060 1.86372 1.95540 1.86610 1.94981 1.96191 2.08500 2.10238 2.09580 2.08470 2.09049 2.10799 1.93629 2.11491 2.23197 -3.11277 -1.02793 1.06840 3.13790 1.02506 -1.03295 0.12197 -2.98663 -2.97005 0.20454 -3.11100 0.04644 -0.01032 -3.13606 3.10644 0.01242 0.00651 -3.08751 3.06078 -0.11759 2.17592 -1.05496 0.00014 3.09174 -0.00709 3.12961 -1.32940 2.84327 0.78913 1.84834 -0.26217 -2.31632 3.14009 -1.01168 1.00747 -1.04242 1.08899 3.10814 1.03865 -3.11312 -1.09398 3.07010 -0.09141 0.01532 3.13700 -3.05993 0.07415 -0.00610 3.12798 -1.05137 1.04871 3.14080 3.11915 -1.06396 1.02813 1.06244 -3.12067 -1.02858 -0.01545 3.12599 -3.13712 0.00433 -3.06484 -0.97847 1.11948 0.05702 2.14340 -2.04184 -0.00290 3.13796 -3.13685 0.00401 -3.13546 0.00619 0.00628 -3.13525 0.01093 -3.12535 3.13376 -0.00252 -3.13860 0.00294 0.00372 -3.13792 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00015 0.00016 0.00015 0.00003 0.00003 0.00003 0.00005 0.00003 0.00010 0.00007 -0.00003 0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00006 0.00002 -0.00004 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00004 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 3.31779 2.55625 2.56587 2.55176 2.67668 2.70033 2.64830 2.63395 2.62486 2.40230 2.63661 2.46011 2.62353 2.86636 2.07018 2.07731 2.87088 2.07989 2.08047 2.66155 2.65046 2.89379 2.06821 2.06780 2.63104 2.84979 2.62612 2.04732 2.62734 2.04244 2.57264 2.03198 2.06790 2.06807 2.06396 2.03600 2.62842 2.04579 2.03811 1.97279 2.20222 2.22651 1.85364 2.14592 1.84341 2.05721 2.02293 2.20251 1.88951 1.94008 1.93975 1.89902 1.91314 1.88199 1.89423 1.91305 1.91418 1.93275 1.93178 1.87787 2.09728 2.11570 2.06685 1.95495 1.89403 1.89456 1.92665 1.92732 1.86359 2.10563 2.08804 2.08934 2.11294 2.07011 2.10011 2.08785 2.09720 2.09813 1.83999 2.11163 2.33143 1.94355 1.94405 1.93500 1.88080 1.87848 1.87906 1.95139 2.12873 2.20197 1.86061 1.86373 1.95541 1.86609 1.94980 1.96190 2.08500 2.10238 2.09580 2.08470 2.09049 2.10800 1.93628 2.11491 2.23198 -3.11262 -1.02777 1.06855 3.13793 1.02509 -1.03292 0.12202 -2.98660 -2.96996 0.20461 -3.11103 0.04645 -0.01038 -3.13609 3.10646 0.01240 0.00657 -3.08749 3.06074 -0.11760 2.17591 -1.05496 0.00010 3.09175 -0.00709 3.12962 -1.32942 2.84325 0.78911 1.84829 -0.26222 -2.31637 3.14008 -1.01169 1.00746 -1.04245 1.08897 3.10812 1.03864 -3.11313 -1.09398 3.07010 -0.09139 0.01532 3.13701 -3.05993 0.07415 -0.00610 3.12797 -1.05139 1.04869 3.14078 3.11912 -1.06398 1.02810 1.06243 -3.12068 -1.02859 -0.01546 3.12599 -3.13713 0.00432 -3.06482 -0.97843 1.11949 0.05706 2.14344 -2.04181 -0.00290 3.13796 -3.13685 0.00401 -3.13546 0.00619 0.00629 -3.13526 0.01098 -3.12532 3.13377 -0.00253 -3.13860 0.00294 0.00372 -3.13792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000534 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236351e-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 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7557 1.3527 1.3578 1.3503 1.4164 1.4289 1.4014 1.3938 1.389 1.2712 1.3952 1.3018 1.3883 1.5168 1.0955 1.0993 1.5192 1.1006 1.1009 1.4084 1.4026 1.5313 1.0944 1.0942 1.3923 1.508 1.3897 1.0834 1.3903 1.0808 1.3614 1.0753 1.0943 1.0944 1.0922 1.0774 1.3909 1.0826 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.0332 126.1776 127.5694 106.2061 122.9518 105.6194 117.8694 115.9054 126.1945 108.2608 111.1586 111.14 108.8058 109.6147 107.8298 108.5312 109.6106 109.6745 110.7384 110.6825 107.5939 120.1658 121.2205 118.4216 112.0103 108.5196 108.5498 110.389 110.4274 106.776 120.6438 119.636 119.7104 121.0624 118.6086 120.3276 119.6249 120.1606 120.2145 105.4232 120.9871 133.5814 111.3569 111.3858 110.8671 107.7622 107.6291 107.6625 111.8063 121.9677 126.1628 106.6046 106.7834 112.0361 106.9194 111.7157 112.4093 119.462 120.4575 120.0805 119.4444 119.7764 120.7792 110.9411 121.1756 127.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -178.3487 -58.8961 61.2146 179.7887 58.7316 -59.1839 6.9883 -171.1212 -170.1714 11.7191 -178.2473 2.661 -0.5915 -179.6832 177.9858 0.7114 0.3731 -176.9014 175.3696 -6.7377 124.6709 -60.4447 0.0079 177.1438 -0.406 179.3133 -76.1691 162.9076 45.214 105.9019 -15.0215 -132.7151 179.914 -57.9648 57.7237 -59.7265 62.3947 178.0832 59.5101 -178.3687 -62.6802 175.9038 -5.2373 0.8777 179.7366 -175.321 4.2486 -0.3497 179.2199 -60.239 60.0865 179.9544 178.7139 -60.9606 58.9073 60.8733 -178.8012 -58.9333 -0.8854 179.1061 -179.7435 0.248 -175.6025 -56.062 64.1417 3.2672 122.8077 -116.9887 -0.1662 179.792 -179.7284 0.2298 -179.6484 0.3546 0.3601 -179.6369 0.6264 -179.0694 179.5515 -0.1444 -179.8284 0.1685 0.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388155315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152177 0.000000 6.052505 2.149520 0.000000 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AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2554560 0.1655290 0.1090515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.178722 0.000000 6.113960 2.173300 0.000000 6.067420 2.169829 2.175832 0.000000 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4.662714 2.150684 3.387454 5.990771 2.773930 4.056209 3.482090 4.579696 3.625029 4.676345 0.000000 2.859877 2.341081 3.712727 3.645006 6.754403 6.765192 4.576107 8.968556 5.557373 5.858192 7.412330 3.412552 8.522176 2.149118 3.866718 1.080814 7.151340 9.467588 8.020029 2.708845 3.396141 2.147928 8.495005 5.035245 6.503487 6.802233 7.959940 8.197272 9.168965 4.950079 0.000000 8.309930 5.435126 4.032829 3.478011 4.934310 2.154578 2.607997 3.325932 2.782966 4.257584 6.322925 3.901473 7.178639 4.542623 4.917915 5.892308 1.075276 8.644950 3.246610 4.204541 6.183377 6.586736 2.242302 4.845009 4.564495 6.762183 6.586228 7.142569 6.974370 4.916245 6.560977 0.000000 9.556537 10.478337 8.919600 10.130564 4.105416 6.817091 7.374354 7.293050 6.406501 5.089324 2.800611 7.474978 2.182416 8.563580 6.868824 9.036624 8.153569 1.094287 6.268211 9.454070 7.455015 8.528546 8.369843 5.330344 5.050606 3.155393 2.606905 3.085927 2.533178 6.166287 9.957078 8.899147 0.000000 8.247129 9.951095 8.692587 9.778324 4.106044 7.112674 7.118950 8.042108 6.394700 5.087715 2.799900 6.904409 2.182841 7.920771 6.048274 8.152003 8.455701 1.094374 6.891783 9.015170 6.353268 7.432871 8.921455 5.028917 5.353219 2.608888 3.150782 2.533736 3.086422 5.407212 9.063476 9.032061 1.767990 0.000000 9.535174 11.079825 9.693790 10.602719 4.563103 7.378522 7.758219 7.906473 6.935305 5.806714 3.478366 7.769411 2.174712 8.951468 6.914432 9.325727 8.636989 1.092201 6.928630 10.017357 7.395342 8.614370 8.889897 6.038931 6.056767 3.786935 3.785287 2.512027 2.512660 6.069782 10.308890 9.319029 1.764738 1.765184 0.000000 9.252885 7.728403 5.736231 6.586904 2.593293 2.162126 4.057927 2.123885 2.820810 2.665723 3.412471 5.097403 4.110145 6.226823 5.431469 7.386530 3.253477 5.334464 1.077403 6.461868 6.730823 7.596561 3.195298 3.746620 2.354079 4.320565 3.195987 4.640928 3.627422 4.887636 8.274601 4.226133 5.250844 6.000088 6.014855 0.000000 2.866195 6.015524 6.016289 6.032043 4.847846 6.402337 4.585325 8.436904 5.118526 4.926834 5.182606 3.412270 5.633882 3.872933 2.151381 3.396802 7.213327 6.455545 7.315540 5.380935 1.082586 2.148491 8.381059 4.260625 5.935452 4.541875 6.144597 4.921720 6.414459 2.485507 4.286981 7.021228 7.281509 5.998941 7.010232 7.220919 0.000000 10.921589 8.006702 6.337186 6.130426 6.047566 3.248072 5.013799 2.154254 4.579131 5.690967 7.291652 6.401817 7.900231 7.196047 7.232165 8.563920 2.195394 9.298672 3.164478 6.816046 8.591444 9.174731 1.078520 6.598021 5.628599 8.046181 7.293480 8.077864 7.333279 6.940044 9.260568 2.765869 9.354485 9.952423 9.843438 4.177680 9.307876 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2531097 0.1609132 0.1063308 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.7475616449 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0385029857 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2094.1607133880 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386890341 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2093.5317124893 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386206684 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2093.5436043896 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386537577 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2093.3468447698 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386550434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2093.0951902935 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386595697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.9050206292 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386609179 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.7766471266 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386653607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8102592639 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386689893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8129259601 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386693037 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8278216743 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705389 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8309195301 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705998 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= 604 RedAO= T EigKep= 1.43D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.72D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66362823628 -1579.84430547537 -0.180677239088 -1580.13321311496 -0.288907639598 -1580.16533263910 -0.032119524138 -1580.18686065258 -0.021528013478 -1580.18751543613 -0.000654783548 -1580.18760014341 -0.000084707286 -1580.18761554932 -0.000015405902 -1580.18761629870 -0.000000749380 -1580.18761654512 -0.000000246423 -1580.18761655777 -0.000000012655 -1580.18761655878 -0.000000001010 -1580.18761655906 -0.000000000273 -1580.18761655904 0.000000000012 -1580.18761655918 -0.000000000138 -1580.18761655899 0.000000000189 -1580.18761656 16 1.575551001068e+03 -7.940214225503e+03 2.672558729468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.00285581e-02 1.74126138e+00 3.23794443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 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 1 1 -0.013534566 0.005415890 -0.000084081 -0.012244867 -0.006392209 -0.006313275 0.011344908 0.000145367 -0.011852367 0.005329856 -0.010886831 0.009917736 0.003342368 0.000927638 0.007699198 -0.003983885 0.001892314 -0.001176861 -0.003288000 -0.006486112 0.005124328 0.015500577 -0.000694424 -0.000602975 0.001114849 0.004156802 -0.003581749 -0.004271276 -0.007207720 -0.007563934 -0.000257322 0.008451675 -0.005272629 0.000233667 0.000150044 -0.000008621 0.000972064 0.000421323 0.002295492 -0.001663313 0.000669738 0.000585355 0.002376145 0.004123021 0.003071272 -0.004515749 -0.003141476 -0.002390891 -0.004843764 -0.009261746 0.005506710 0.000252938 0.003559880 -0.001160046 0.002321694 0.013733588 -0.008472085 -0.004343573 0.010667641 0.004700594 0.000778716 0.004951285 0.002718568 0.005737175 -0.002570858 -0.000160437 0.003662790 -0.010685325 0.005710853 -0.000234925 0.000542364 0.001179633 0.001327355 0.000588527 0.000137128 -0.001442196 -0.000757130 0.000497637 0.001054293 -0.001381521 -0.000533370 -0.001107350 -0.001031400 0.001067664 0.001047290 -0.001453840 0.000166167 0.001312152 -0.000115194 -0.000228857 0.000469481 -0.001347170 -0.000619292 -0.000490102 0.000631086 -0.000209152 0.001275011 -0.000330390 -0.001894591 -0.002205427 0.000363949 -0.000521907 0.000867151 0.001525680 0.001425088 -0.001463662 0.000440737 0.000300607 -0.000737333 0.000961923 0.000315806 0.000306830 -0.000577126 0.000227285 0.015500577 0.004733678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19093851207 -1580.19093895754 -0.000000445471 -1580.19093895681 0.000000000729 -1580.19093896174 -0.000000004931 -1580.19093896196 -0.000000000217 -1580.19093896212 -0.000000000162 -1580.19093896202 0.000000000102 -1580.19093896210 -0.000000000076 -1580.19093896 8 1.574898489562e+03 -7.901523116624e+03 2.653641439169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT89627.100S Fri Dec 10 10:48:06 2021 -1.44869809e-01 1.78071215e+00 3.59888139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.190939 5.059E-9 3.599E-6 -12.6986119,8.5693355,4.1292764,4.0654105,-2.4756994,-3.190525 C01 [X(C15H15Cl1F3N3O1)] -0.3082819 1.7603134 -0.3573535 0.000001456 0.000000053 -0.000000282 0.000007103 0.000003642 0.000002534 -0.000000040 0.000000708 0.000002977 -0.000000578 0.000005824 -0.000003917 0.000001458 -0.000003091 0.000004153 -0.000009163 0.000000836 0.000000086 -0.000000611 -0.000000936 0.000001432 -0.000000397 0.000005082 -0.000001918 0.000005220 -0.000003778 -0.000003674 -0.000001084 -0.000001646 -0.000002300 0.000000434 0.000009159 -0.000002501 -0.000005966 -0.000005245 -0.000002437 -0.000001360 -0.000004139 -0.000001142 0.000007343 0.000009113 0.000004701 -0.000004912 0.000005418 0.000001929 -0.000000269 0.000002789 0.000001323 0.000001943 0.000000460 0.000001785 0.000000534 -0.000000501 0.000000286 0.000010859 0.000000945 0.000001760 -0.000006472 -0.000017982 -0.000005470 0.000006911 0.000001402 0.000001394 -0.000007109 -0.000004411 -0.000003723 -0.000004504 -0.000005622 0.000001281 0.000000886 0.000000519 -0.000000698 0.000000888 -0.000000063 0.000000565 -0.000000013 -0.000000829 0.000000823 -0.000000257 -0.000000479 0.000000185 0.000000238 0.000000980 0.000000486 0.000000118 0.000000262 0.000000519 0.000000212 -0.000000387 0.000000017 -0.000000322 0.000000080 -0.000000688 0.000000468 -0.000000483 0.000000721 0.000000373 0.000000264 -0.000000163 -0.000000409 0.000000443 -0.000000511 -0.000000328 0.000000520 0.000000129 -0.000002150 0.000000676 0.000000420 -0.000000647 0.000000088 -0.000000314 0.000000148 0.000000326 0.000000231 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization triflumizole_E CONF276 gas EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF276 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF276/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 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7557 1.3527 1.3578 1.3503 1.4164 1.4289 1.4014 1.3938 1.389 1.2712 1.3952 1.3018 1.3883 1.5168 1.0955 1.0993 1.5192 1.1006 1.1009 1.4084 1.4026 1.5313 1.0944 1.0942 1.3923 1.508 1.3897 1.0834 1.3903 1.0808 1.3614 1.0753 1.0943 1.0944 1.0922 1.0774 1.3909 1.0826 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.0332 126.1776 127.5694 106.2061 122.9518 105.6194 117.8694 115.9054 126.1945 108.2608 111.1586 111.14 108.8058 109.6147 107.8298 108.5312 109.6106 109.6745 110.7384 110.6825 107.5939 120.1658 121.2205 118.4216 112.0103 108.5196 108.5498 110.389 110.4274 106.776 120.6438 119.636 119.7104 121.0624 118.6086 120.3276 119.6249 120.1606 120.2145 105.4232 120.9871 133.5814 111.3569 111.3858 110.8671 107.7622 107.6291 107.6625 111.8063 121.9677 126.1628 106.6046 106.7834 112.0361 106.9194 111.7157 112.4093 119.462 120.4575 120.0805 119.4444 119.7764 120.7792 110.9411 121.1756 127.8825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 -178.3487 -58.8961 61.2146 179.7887 58.7316 -59.1839 6.9883 -171.1212 -170.1714 11.7191 -178.2473 2.661 -0.5915 -179.6832 177.9858 0.7114 0.3731 -176.9014 175.3696 -6.7377 124.6709 -60.4447 0.0079 177.1438 -0.406 179.3133 -76.1691 162.9076 45.214 105.9019 -15.0215 -132.7151 179.914 -57.9648 57.7237 -59.7265 62.3947 178.0832 59.5101 -178.3687 -62.6802 175.9038 -5.2373 0.8777 179.7366 -175.321 4.2486 -0.3497 179.2199 -60.239 60.0865 179.9544 178.7139 -60.9606 58.9073 60.8733 -178.8012 -58.9333 -0.8854 179.1061 -179.7435 0.248 -175.6025 -56.062 64.1417 3.2672 122.8077 -116.9887 -0.1662 179.792 -179.7284 0.2298 -179.6484 0.3546 0.3601 -179.6369 0.6264 -179.0694 179.5515 -0.1444 -179.8284 0.1685 0.2133 -179.7898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00219 0.00277 0.00391 0.00423 0.00539 0.00546 0.00701 0.00768 0.01183 0.01421 0.01691 0.01800 0.02008 0.02016 0.02272 0.02564 0.02594 0.02611 0.02732 0.02786 0.03164 0.03570 0.03902 0.04569 0.04575 0.04647 0.04872 0.05134 0.05829 0.06025 0.06155 0.06870 0.07419 0.09837 0.10075 0.10448 0.10637 0.10690 0.11406 0.11779 0.12019 0.12082 0.12181 0.12404 0.12778 0.13726 0.13778 0.14107 0.16117 0.16179 0.17383 0.17807 0.18388 0.18440 0.19247 0.19422 0.20393 0.20723 0.22262 0.22430 0.23013 0.23560 0.23579 0.23844 0.24206 0.25141 0.25548 0.27061 0.28741 0.28993 0.30097 0.30769 0.30970 0.31118 0.32082 0.32396 0.32660 0.32859 0.33013 0.33221 0.33253 0.33672 0.34203 0.34712 0.35370 0.35787 0.36040 0.36485 0.36602 0.36970 0.37605 0.38100 0.38766 0.38997 0.39645 0.40164 0.42544 0.44196 0.45251 0.46081 0.46736 0.47298 0.48486 0.50691 0.51114 0.58643 0.76488 Angle between quadratic step and forces= 76.06 degrees. 1 2 0.00026688 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.31779 2.55627 2.56588 2.55177 2.67667 2.70031 2.64831 2.63395 2.62485 2.40230 2.63660 2.46012 2.62352 2.86636 2.07019 2.07731 2.87089 2.07990 2.08047 2.66156 2.65045 2.89379 2.06821 2.06780 2.63103 2.84977 2.62613 2.04732 2.62734 2.04244 2.57264 2.03198 2.06790 2.06807 2.06396 2.03600 2.62841 2.04579 2.03811 1.97280 2.20221 2.22651 1.85365 2.14591 1.84341 2.05721 2.02293 2.20251 1.88951 1.94008 1.93976 1.89902 1.91314 1.88199 1.89423 1.91307 1.91418 1.93275 1.93177 1.87787 2.09729 2.11570 2.06685 1.95495 1.89402 1.89455 1.92665 1.92732 1.86359 2.10563 2.08804 2.08934 2.11294 2.07011 2.10011 2.08785 2.09720 2.09814 1.83998 2.11162 2.33144 1.94355 1.94405 1.93500 1.88080 1.87848 1.87907 1.95139 2.12874 2.20196 1.86060 1.86372 1.95540 1.86610 1.94981 1.96191 2.08500 2.10238 2.09580 2.08470 2.09049 2.10799 1.93629 2.11491 2.23197 -3.11277 -1.02793 1.06840 3.13790 1.02506 -1.03295 0.12197 -2.98663 -2.97005 0.20454 -3.11100 0.04644 -0.01032 -3.13606 3.10644 0.01242 0.00651 -3.08751 3.06078 -0.11759 2.17592 -1.05496 0.00014 3.09174 -0.00709 3.12961 -1.32940 2.84327 0.78913 1.84834 -0.26217 -2.31632 3.14009 -1.01168 1.00747 -1.04242 1.08899 3.10814 1.03865 -3.11312 -1.09398 3.07010 -0.09141 0.01532 3.13700 -3.05993 0.07415 -0.00610 3.12798 -1.05137 1.04871 3.14080 3.11915 -1.06396 1.02813 1.06244 -3.12067 -1.02858 -0.01545 3.12599 -3.13712 0.00433 -3.06484 -0.97847 1.11948 0.05702 2.14340 -2.04184 -0.00290 3.13796 -3.13685 0.00401 -3.13546 0.00619 0.00628 -3.13525 0.01093 -3.12535 3.13376 -0.00252 -3.13860 0.00294 0.00372 -3.13792 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00032 0.00031 0.00031 0.00011 0.00011 0.00012 0.00021 0.00019 0.00023 0.00020 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00013 -0.00012 -0.00013 -0.00016 -0.00015 -0.00016 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00005 0.00006 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00032 0.00031 0.00031 0.00011 0.00011 0.00012 0.00021 0.00019 0.00023 0.00020 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00013 -0.00012 -0.00013 -0.00016 -0.00015 -0.00016 -0.00004 -0.00004 -0.00003 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00001 0.00005 0.00006 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 3.31778 2.55624 2.56588 2.55176 2.67668 2.70034 2.64830 2.63395 2.62487 2.40230 2.63661 2.46011 2.62354 2.86637 2.07019 2.07731 2.87088 2.07989 2.08047 2.66154 2.65047 2.89379 2.06821 2.06780 2.63104 2.84980 2.62612 2.04732 2.62733 2.04244 2.57264 2.03198 2.06790 2.06807 2.06396 2.03600 2.62843 2.04579 2.03811 1.97279 2.20223 2.22650 1.85364 2.14592 1.84341 2.05721 2.02293 2.20250 1.88951 1.94008 1.93975 1.89901 1.91315 1.88199 1.89423 1.91305 1.91418 1.93276 1.93178 1.87788 2.09729 2.11570 2.06685 1.95494 1.89404 1.89456 1.92664 1.92732 1.86359 2.10563 2.08805 2.08933 2.11294 2.07010 2.10012 2.08785 2.09720 2.09814 1.83999 2.11163 2.33142 1.94355 1.94405 1.93500 1.88080 1.87848 1.87906 1.95139 2.12871 2.20199 1.86061 1.86374 1.95541 1.86609 1.94980 1.96190 2.08501 2.10239 2.09579 2.08471 2.09049 2.10799 1.93629 2.11491 2.23198 -3.11245 -1.02762 1.06871 3.13802 1.02517 -1.03284 0.12218 -2.98644 -2.96982 0.20474 -3.11102 0.04644 -0.01035 -3.13608 3.10644 0.01243 0.00653 -3.08748 3.06079 -0.11755 2.17589 -1.05499 0.00014 3.09173 -0.00710 3.12960 -1.32953 2.84315 0.78900 1.84818 -0.26232 -2.31647 3.14005 -1.01172 1.00744 -1.04248 1.08893 3.10809 1.03861 -3.11316 -1.09401 3.07010 -0.09139 0.01532 3.13702 -3.05992 0.07415 -0.00610 3.12798 -1.05143 1.04864 3.14073 3.11907 -1.06404 1.02805 1.06238 -3.12073 -1.02864 -0.01545 3.12599 -3.13714 0.00431 -3.06481 -0.97843 1.11949 0.05707 2.14346 -2.04180 -0.00290 3.13796 -3.13685 0.00401 -3.13546 0.00619 0.00629 -3.13525 0.01096 -3.12533 3.13378 -0.00252 -3.13860 0.00294 0.00373 -3.13792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001076 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.417548e-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 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7557 1.3527 1.3578 1.3503 1.4164 1.4289 1.4014 1.3938 1.389 1.2712 1.3952 1.3018 1.3883 1.5168 1.0955 1.0993 1.5192 1.1006 1.1009 1.4084 1.4026 1.5313 1.0944 1.0942 1.3923 1.508 1.3897 1.0834 1.3903 1.0808 1.3614 1.0753 1.0943 1.0944 1.0922 1.0774 1.3909 1.0826 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.0332 126.1776 127.5694 106.2061 122.9518 105.6194 117.8694 115.9054 126.1945 108.2608 111.1586 111.14 108.8058 109.6147 107.8298 108.5312 109.6106 109.6745 110.7384 110.6825 107.5939 120.1658 121.2205 118.4216 112.0103 108.5196 108.5498 110.389 110.4274 106.776 120.6438 119.636 119.7104 121.0624 118.6086 120.3276 119.6249 120.1606 120.2145 105.4232 120.9871 133.5814 111.3569 111.3858 110.8671 107.7622 107.6291 107.6625 111.8063 121.9677 126.1628 106.6046 106.7834 112.0361 106.9194 111.7157 112.4093 119.462 120.4575 120.0805 119.4444 119.7764 120.7792 110.9411 121.1756 127.8825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 -178.3487 -58.8961 61.2146 179.7887 58.7316 -59.1839 6.9883 -171.1212 -170.1714 11.7191 -178.2473 2.661 -0.5915 -179.6832 177.9858 0.7114 0.3731 -176.9014 175.3696 -6.7377 124.6709 -60.4447 0.0079 177.1438 -0.406 179.3133 -76.1691 162.9076 45.214 105.9019 -15.0215 -132.7151 179.914 -57.9648 57.7237 -59.7265 62.3947 178.0832 59.5101 -178.3687 -62.6802 175.9038 -5.2373 0.8777 179.7366 -175.321 4.2486 -0.3497 179.2199 -60.239 60.0865 179.9544 178.7139 -60.9606 58.9073 60.8733 -178.8012 -58.9333 -0.8854 179.1061 -179.7435 0.248 -175.6025 -56.062 64.1417 3.2672 122.8077 -116.9887 -0.1662 179.792 -179.7284 0.2298 -179.6484 0.3546 0.3601 -179.6369 0.6264 -179.0694 179.5515 -0.1444 -179.8284 0.1685 0.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 627 A 604 A 604 965 627 89 89 2092.8309195301 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705998 0.000000 5.178722 0.000000 6.113960 2.173300 0.000000 6.067420 2.169829 2.175832 0.000000 7.097950 6.933651 5.344539 6.180090 0.000000 8.115183 6.009766 4.166864 4.568396 3.034395 0.000000 5.945909 4.198489 2.888884 2.942905 3.312005 2.290337 0.000000 10.319403 8.017801 6.075453 6.457967 4.379496 2.228803 4.497945 0.000000 6.766467 5.124213 3.418085 3.997188 2.377690 1.401425 1.271242 3.579845 0.000000 6.698684 5.738178 4.009630 5.105433 1.416430 2.474288 2.488802 4.216778 1.516814 0.000000 7.421881 7.798973 6.256566 7.340139 1.428944 4.349213 4.587238 5.443776 3.687468 2.373183 0.000000 4.553188 3.672454 2.948352 3.019666 3.677726 3.606606 1.395230 5.827941 2.343554 2.929741 4.707373 0.000000 8.170991 9.081075 7.619844 8.480950 2.393696 5.248553 5.611158 6.029668 4.761464 3.689215 1.519211 5.736144 0.000000 4.019494 2.373763 2.373404 2.377011 4.934699 4.628749 2.430080 6.837989 3.450723 3.989245 5.837690 1.408435 6.969814 0.000000 4.019306 4.786616 4.267146 4.322497 3.437341 4.325146 2.437722 6.443302 3.038291 3.189899 4.259708 1.402560 5.043953 2.414806 0.000000 2.723119 2.706877 3.463961 3.427887 5.759528 5.930570 3.704094 8.155699 4.670154 4.956496 6.455540 2.433335 7.513772 1.392282 2.785929 0.000000 8.748502 6.109825 4.435975 4.325271 4.367696 1.393824 2.821767 2.265344 2.492551 3.807190 5.718603 4.213247 6.529573 5.047664 5.097858 6.407943 0.000000 8.863114 10.164317 8.743784 9.778232 3.766535 6.659695 6.985579 7.335627 6.136848 4.899366 2.529173 6.980891 1.531327 8.111659 6.215886 8.509822 7.976687 0.000000 9.226253 7.278202 5.311584 5.919221 3.127654 1.389010 3.604647 1.301839 2.503418 2.933602 4.212823 4.831171 4.943683 5.906639 5.362337 7.165983 2.225480 6.268039 0.000000 5.226378 1.352719 1.357806 1.350340 5.730532 4.689825 2.859468 6.743175 3.808526 4.560771 6.710339 2.521588 7.955629 1.508033 3.799373 2.508747 4.831816 9.128675 5.986052 0.000000 2.728103 4.963705 4.961378 4.977759 4.545133 5.696307 3.708569 7.826708 4.375095 4.343129 5.077997 2.431004 5.774903 2.790379 1.389687 2.418013 6.445436 6.731163 6.724421 4.298383 0.000000 1.755699 4.096691 4.628362 4.607771 5.590372 6.369099 4.190508 8.579641 5.033541 5.095953 6.121397 2.797493 6.984530 2.405245 2.401503 1.390329 6.996886 7.882319 7.509099 3.786008 1.390897 0.000000 10.057157 7.377250 5.608045 5.602591 4.986175 2.192122 4.119303 1.388307 3.555590 4.618215 6.233827 5.512379 6.900371 6.387701 6.302765 7.748762 1.361385 8.301610 2.143694 6.129225 7.676724 8.303484 0.000000 5.784121 5.171146 3.678705 4.921461 2.080037 3.365265 2.634522 5.259289 2.138258 1.095496 2.646954 2.540745 4.037200 3.394445 2.716027 4.163264 4.588711 5.078365 3.995695 4.130402 3.637887 4.258650 5.543410 0.000000 7.537655 6.113480 4.172830 5.569316 2.082726 2.657576 3.243035 3.998345 2.151412 1.099267 2.666139 3.818212 4.051512 4.693546 4.235934 5.699905 3.976445 5.098429 2.763011 5.002595 5.334235 5.968484 4.576200 1.773684 0.000000 6.610319 7.424636 6.085057 7.247085 2.075809 4.934622 4.692429 6.305890 4.006164 2.627850 1.100633 4.495678 2.168773 5.473263 3.922896 5.887524 6.293365 2.786794 5.028757 6.458011 4.489259 5.452100 6.972390 2.423036 3.025374 0.000000 8.193047 8.121921 6.407758 7.720192 2.076836 4.499159 5.075993 5.315765 4.027773 2.632432 1.100937 5.336337 2.168299 6.373596 5.104735 7.067908 5.882647 2.784358 4.131441 7.062033 5.954330 6.878198 6.251011 3.001745 2.447743 1.776511 0.000000 7.613384 8.951206 7.682265 8.306348 2.609206 5.411342 5.460488 6.386229 4.812245 3.941999 2.135897 5.448638 1.094447 6.711633 4.556569 7.157528 6.608979 2.170382 5.314033 7.830527 5.192147 6.490949 7.095163 4.186873 4.553450 2.497726 3.059874 0.000000 9.006580 9.529404 7.935639 8.714981 2.607665 5.018556 5.786896 5.419083 4.827153 3.943194 2.136127 6.150807 1.094233 7.454127 5.593698 8.144170 6.219875 2.170706 4.481141 8.328125 6.486124 7.713704 6.392150 4.541386 4.194862 3.060124 2.499298 1.756837 0.000000 4.878668 5.754710 4.975838 5.048957 2.773848 4.052062 2.656738 5.989849 2.912397 2.958226 3.634270 2.143850 4.195674 3.392898 1.083396 3.869278 4.920456 5.454811 4.907155 4.662714 2.150684 3.387454 5.990771 2.773930 4.056209 3.482090 4.579696 3.625029 4.676345 0.000000 2.859877 2.341081 3.712727 3.645006 6.754403 6.765192 4.576107 8.968556 5.557373 5.858192 7.412330 3.412552 8.522176 2.149118 3.866718 1.080814 7.151340 9.467588 8.020029 2.708845 3.396141 2.147928 8.495005 5.035245 6.503487 6.802233 7.959940 8.197272 9.168965 4.950079 0.000000 8.309930 5.435126 4.032829 3.478011 4.934310 2.154578 2.607997 3.325932 2.782966 4.257584 6.322925 3.901473 7.178639 4.542623 4.917915 5.892308 1.075276 8.644950 3.246610 4.204541 6.183377 6.586736 2.242302 4.845009 4.564495 6.762183 6.586228 7.142569 6.974370 4.916245 6.560977 0.000000 9.556537 10.478337 8.919600 10.130564 4.105416 6.817091 7.374354 7.293050 6.406501 5.089324 2.800611 7.474978 2.182416 8.563580 6.868824 9.036624 8.153569 1.094287 6.268211 9.454070 7.455015 8.528546 8.369843 5.330344 5.050606 3.155393 2.606905 3.085927 2.533178 6.166287 9.957078 8.899147 0.000000 8.247129 9.951095 8.692587 9.778324 4.106044 7.112674 7.118950 8.042108 6.394700 5.087715 2.799900 6.904409 2.182841 7.920771 6.048274 8.152003 8.455701 1.094374 6.891783 9.015170 6.353268 7.432871 8.921455 5.028917 5.353219 2.608888 3.150782 2.533736 3.086422 5.407212 9.063476 9.032061 1.767990 0.000000 9.535174 11.079825 9.693790 10.602719 4.563103 7.378522 7.758219 7.906473 6.935305 5.806714 3.478366 7.769411 2.174712 8.951468 6.914432 9.325727 8.636989 1.092201 6.928630 10.017357 7.395342 8.614370 8.889897 6.038931 6.056767 3.786935 3.785287 2.512027 2.512660 6.069782 10.308890 9.319029 1.764738 1.765184 0.000000 9.252885 7.728403 5.736231 6.586904 2.593293 2.162126 4.057927 2.123885 2.820810 2.665723 3.412471 5.097403 4.110145 6.226823 5.431469 7.386530 3.253477 5.334464 1.077403 6.461868 6.730823 7.596561 3.195298 3.746620 2.354079 4.320565 3.195987 4.640928 3.627422 4.887636 8.274601 4.226133 5.250844 6.000088 6.014855 0.000000 2.866195 6.015524 6.016289 6.032043 4.847846 6.402337 4.585325 8.436904 5.118526 4.926834 5.182606 3.412270 5.633882 3.872933 2.151381 3.396802 7.213327 6.455545 7.315540 5.380935 1.082586 2.148491 8.381059 4.260625 5.935452 4.541875 6.144597 4.921720 6.414459 2.485507 4.286981 7.021228 7.281509 5.998941 7.010232 7.220919 0.000000 10.921589 8.006702 6.337186 6.130426 6.047566 3.248072 5.013799 2.154254 4.579131 5.690967 7.291652 6.401817 7.900231 7.196047 7.232165 8.563920 2.195394 9.298672 3.164478 6.816046 8.591444 9.174731 1.078520 6.598021 5.628599 8.046181 7.293480 8.077864 7.333279 6.940044 9.260568 2.765869 9.354485 9.952423 9.843438 4.177680 9.307876 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2531097 0.1609132 0.1063308 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= 604 RedAO= T EigKep= 1.43D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.72D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19093896215 -1580.19093896 1 1.574898489324e+03 -7.901523116647e+03 2.653641439431e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.82% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.25D+02 8.99D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.89D+01 1.32D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.91D-01 7.49D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.57D-03 6.87D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.59D-05 2.45D-04. 104 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-08 1.03D-05. 51 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.88D-11 4.12D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.55D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.724 39.803 238.925 1.069 -0.009 146.849 411.431 48.564 334.584 4.083 -4.802 236.019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83811.100S Fri Dec 10 11:46:49 2021 -1.44870175e-01 1.78071239e+00 3.59887918e-01 2.95724313e+02 3.98027177e+01 2.38925236e+02 1.06875727e+00 -8.94744467e-03 1.46848561e+02 -2.4862 -2.0027 -0.0007 0.0003 0.0012 1.9906 13.2642 18.0991 37.1283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2146 18.0920 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AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF276/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 triflumizole_E CONF276 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8309195301 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705998 0.000000 5.178722 0.000000 6.113960 2.173300 0.000000 6.067420 2.169829 2.175832 0.000000 7.097950 6.933651 5.344539 6.180090 0.000000 8.115183 6.009766 4.166864 4.568396 3.034395 0.000000 5.945909 4.198489 2.888884 2.942905 3.312005 2.290337 0.000000 10.319403 8.017801 6.075453 6.457967 4.379496 2.228803 4.497945 0.000000 6.766467 5.124213 3.418085 3.997188 2.377690 1.401425 1.271242 3.579845 0.000000 6.698684 5.738178 4.009630 5.105433 1.416430 2.474288 2.488802 4.216778 1.516814 0.000000 7.421881 7.798973 6.256566 7.340139 1.428944 4.349213 4.587238 5.443776 3.687468 2.373183 0.000000 4.553188 3.672454 2.948352 3.019666 3.677726 3.606606 1.395230 5.827941 2.343554 2.929741 4.707373 0.000000 8.170991 9.081075 7.619844 8.480950 2.393696 5.248553 5.611158 6.029668 4.761464 3.689215 1.519211 5.736144 0.000000 4.019494 2.373763 2.373404 2.377011 4.934699 4.628749 2.430080 6.837989 3.450723 3.989245 5.837690 1.408435 6.969814 0.000000 4.019306 4.786616 4.267146 4.322497 3.437341 4.325146 2.437722 6.443302 3.038291 3.189899 4.259708 1.402560 5.043953 2.414806 0.000000 2.723119 2.706877 3.463961 3.427887 5.759528 5.930570 3.704094 8.155699 4.670154 4.956496 6.455540 2.433335 7.513772 1.392282 2.785929 0.000000 8.748502 6.109825 4.435975 4.325271 4.367696 1.393824 2.821767 2.265344 2.492551 3.807190 5.718603 4.213247 6.529573 5.047664 5.097858 6.407943 0.000000 8.863114 10.164317 8.743784 9.778232 3.766535 6.659695 6.985579 7.335627 6.136848 4.899366 2.529173 6.980891 1.531327 8.111659 6.215886 8.509822 7.976687 0.000000 9.226253 7.278202 5.311584 5.919221 3.127654 1.389010 3.604647 1.301839 2.503418 2.933602 4.212823 4.831171 4.943683 5.906639 5.362337 7.165983 2.225480 6.268039 0.000000 5.226378 1.352719 1.357806 1.350340 5.730532 4.689825 2.859468 6.743175 3.808526 4.560771 6.710339 2.521588 7.955629 1.508033 3.799373 2.508747 4.831816 9.128675 5.986052 0.000000 2.728103 4.963705 4.961378 4.977759 4.545133 5.696307 3.708569 7.826708 4.375095 4.343129 5.077997 2.431004 5.774903 2.790379 1.389687 2.418013 6.445436 6.731163 6.724421 4.298383 0.000000 1.755699 4.096691 4.628362 4.607771 5.590372 6.369099 4.190508 8.579641 5.033541 5.095953 6.121397 2.797493 6.984530 2.405245 2.401503 1.390329 6.996886 7.882319 7.509099 3.786008 1.390897 0.000000 10.057157 7.377250 5.608045 5.602591 4.986175 2.192122 4.119303 1.388307 3.555590 4.618215 6.233827 5.512379 6.900371 6.387701 6.302765 7.748762 1.361385 8.301610 2.143694 6.129225 7.676724 8.303484 0.000000 5.784121 5.171146 3.678705 4.921461 2.080037 3.365265 2.634522 5.259289 2.138258 1.095496 2.646954 2.540745 4.037200 3.394445 2.716027 4.163264 4.588711 5.078365 3.995695 4.130402 3.637887 4.258650 5.543410 0.000000 7.537655 6.113480 4.172830 5.569316 2.082726 2.657576 3.243035 3.998345 2.151412 1.099267 2.666139 3.818212 4.051512 4.693546 4.235934 5.699905 3.976445 5.098429 2.763011 5.002595 5.334235 5.968484 4.576200 1.773684 0.000000 6.610319 7.424636 6.085057 7.247085 2.075809 4.934622 4.692429 6.305890 4.006164 2.627850 1.100633 4.495678 2.168773 5.473263 3.922896 5.887524 6.293365 2.786794 5.028757 6.458011 4.489259 5.452100 6.972390 2.423036 3.025374 0.000000 8.193047 8.121921 6.407758 7.720192 2.076836 4.499159 5.075993 5.315765 4.027773 2.632432 1.100937 5.336337 2.168299 6.373596 5.104735 7.067908 5.882647 2.784358 4.131441 7.062033 5.954330 6.878198 6.251011 3.001745 2.447743 1.776511 0.000000 7.613384 8.951206 7.682265 8.306348 2.609206 5.411342 5.460488 6.386229 4.812245 3.941999 2.135897 5.448638 1.094447 6.711633 4.556569 7.157528 6.608979 2.170382 5.314033 7.830527 5.192147 6.490949 7.095163 4.186873 4.553450 2.497726 3.059874 0.000000 9.006580 9.529404 7.935639 8.714981 2.607665 5.018556 5.786896 5.419083 4.827153 3.943194 2.136127 6.150807 1.094233 7.454127 5.593698 8.144170 6.219875 2.170706 4.481141 8.328125 6.486124 7.713704 6.392150 4.541386 4.194862 3.060124 2.499298 1.756837 0.000000 4.878668 5.754710 4.975838 5.048957 2.773848 4.052062 2.656738 5.989849 2.912397 2.958226 3.634270 2.143850 4.195674 3.392898 1.083396 3.869278 4.920456 5.454811 4.907155 4.662714 2.150684 3.387454 5.990771 2.773930 4.056209 3.482090 4.579696 3.625029 4.676345 0.000000 2.859877 2.341081 3.712727 3.645006 6.754403 6.765192 4.576107 8.968556 5.557373 5.858192 7.412330 3.412552 8.522176 2.149118 3.866718 1.080814 7.151340 9.467588 8.020029 2.708845 3.396141 2.147928 8.495005 5.035245 6.503487 6.802233 7.959940 8.197272 9.168965 4.950079 0.000000 8.309930 5.435126 4.032829 3.478011 4.934310 2.154578 2.607997 3.325932 2.782966 4.257584 6.322925 3.901473 7.178639 4.542623 4.917915 5.892308 1.075276 8.644950 3.246610 4.204541 6.183377 6.586736 2.242302 4.845009 4.564495 6.762183 6.586228 7.142569 6.974370 4.916245 6.560977 0.000000 9.556537 10.478337 8.919600 10.130564 4.105416 6.817091 7.374354 7.293050 6.406501 5.089324 2.800611 7.474978 2.182416 8.563580 6.868824 9.036624 8.153569 1.094287 6.268211 9.454070 7.455015 8.528546 8.369843 5.330344 5.050606 3.155393 2.606905 3.085927 2.533178 6.166287 9.957078 8.899147 0.000000 8.247129 9.951095 8.692587 9.778324 4.106044 7.112674 7.118950 8.042108 6.394700 5.087715 2.799900 6.904409 2.182841 7.920771 6.048274 8.152003 8.455701 1.094374 6.891783 9.015170 6.353268 7.432871 8.921455 5.028917 5.353219 2.608888 3.150782 2.533736 3.086422 5.407212 9.063476 9.032061 1.767990 0.000000 9.535174 11.079825 9.693790 10.602719 4.563103 7.378522 7.758219 7.906473 6.935305 5.806714 3.478366 7.769411 2.174712 8.951468 6.914432 9.325727 8.636989 1.092201 6.928630 10.017357 7.395342 8.614370 8.889897 6.038931 6.056767 3.786935 3.785287 2.512027 2.512660 6.069782 10.308890 9.319029 1.764738 1.765184 0.000000 9.252885 7.728403 5.736231 6.586904 2.593293 2.162126 4.057927 2.123885 2.820810 2.665723 3.412471 5.097403 4.110145 6.226823 5.431469 7.386530 3.253477 5.334464 1.077403 6.461868 6.730823 7.596561 3.195298 3.746620 2.354079 4.320565 3.195987 4.640928 3.627422 4.887636 8.274601 4.226133 5.250844 6.000088 6.014855 0.000000 2.866195 6.015524 6.016289 6.032043 4.847846 6.402337 4.585325 8.436904 5.118526 4.926834 5.182606 3.412270 5.633882 3.872933 2.151381 3.396802 7.213327 6.455545 7.315540 5.380935 1.082586 2.148491 8.381059 4.260625 5.935452 4.541875 6.144597 4.921720 6.414459 2.485507 4.286981 7.021228 7.281509 5.998941 7.010232 7.220919 0.000000 10.921589 8.006702 6.337186 6.130426 6.047566 3.248072 5.013799 2.154254 4.579131 5.690967 7.291652 6.401817 7.900231 7.196047 7.232165 8.563920 2.195394 9.298672 3.164478 6.816046 8.591444 9.174731 1.078520 6.598021 5.628599 8.046181 7.293480 8.077864 7.333279 6.940044 9.260568 2.765869 9.354485 9.952423 9.843438 4.177680 9.307876 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2531097 0.1609132 0.1063308 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= 604 RedAO= T EigKep= 1.43D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.72D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19093896214 -1580.19093896202 0.000000000121 -1580.19093896 2 1.574898489470e+03 -7.901523116531e+03 2.653641439168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1152.300S Fri Dec 10 11:47:38 2021 GINC-BELVIS5 PAULAPLA 10-Dec-2021 0 Wavefunction triflumizole_E CONF276 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.190939 RMSD=1.886e-09 Dipole=-0.3082817,1.7603135,-0.3573534 Quadrupole=-12.6986101,8.5693346,4.1292755,4.0654095,-2.4756994,-3.1905249 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1842682171 1.1900815399 0.5313514096 0 -2.8725759362 -3.1231381266 -1.1631626109 0 -0.8345496882 -2.5261695664 -1.625018178 0 -1.2933147816 -3.4590121609 0.2864169274 0 1.8526826088 1.844267864 -0.1276340459 0 2.6027844587 -1.0741832304 0.2294976751 0 0.3350409984 -1.021443296 0.5460432651 0 4.8128956782 -1.3567441985 0.2854626466 0 1.3535752152 -0.4760182054 0.0158022242 0 1.3503021219 0.7512953954 -0.8754978989 0 1.8590205812 3.0692806701 -0.8632872523 0 -0.9432472233 -0.4660488683 0.4813684772 0 2.4086903939 4.1670439128 0.0315761411 0 -2.0161121755 -1.2176424823 -0.0360841721 0 -1.214047302 0.7998480818 1.0211338766 0 -3.3107385503 -0.7054741544 -0.0273372472 0 2.8329933113 -2.2958856618 0.8597292528 0 2.4527631356 5.5210986581 -0.6822551441 0 3.8535078363 -0.5593204792 -0.0866600205 0 -1.7551779473 -2.5797067237 -0.6284172378 0 -2.5068769432 1.3091812461 1.0411924222 0 -3.5484293421 0.5527262272 0.5143720121 0 4.1858727466 -2.4472604148 0.8728401481 0 0.3251493928 0.9404676665 -1.2122270555 0 1.9674907365 0.5627416856 -1.7653935363 0 0.8358518833 3.3089718546 -1.1904991681 0 2.479204881 2.9563986256 -1.7658900806 0 1.7849535993 4.2291011348 0.9287472858 0 3.4104810998 3.8771553552 0.3628236601 0 -0.3929614574 1.3752215678 1.4316327054 0 -4.1260016374 -1.2830302511 -0.4395677721 0 2.0156328508 -2.9044763498 1.2028875936 0 3.0911526241 5.4828949926 -1.5702100475 0 1.4547270442 5.8363672802 -1.0019168512 0 2.8496158809 6.2958973217 -0.0226349541 0 3.972949283 0.4097483588 -0.5421125283 0 -2.7053127255 2.2861402331 1.4632900632 0 4.7558768269 -3.27510733 1.2639529706 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF276/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 triflumizole_E CONF276 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2092.8309195301 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705998 0.000000 5.178722 0.000000 6.113960 2.173300 0.000000 6.067420 2.169829 2.175832 0.000000 7.097950 6.933651 5.344539 6.180090 0.000000 8.115183 6.009766 4.166864 4.568396 3.034395 0.000000 5.945909 4.198489 2.888884 2.942905 3.312005 2.290337 0.000000 10.319403 8.017801 6.075453 6.457967 4.379496 2.228803 4.497945 0.000000 6.766467 5.124213 3.418085 3.997188 2.377690 1.401425 1.271242 3.579845 0.000000 6.698684 5.738178 4.009630 5.105433 1.416430 2.474288 2.488802 4.216778 1.516814 0.000000 7.421881 7.798973 6.256566 7.340139 1.428944 4.349213 4.587238 5.443776 3.687468 2.373183 0.000000 4.553188 3.672454 2.948352 3.019666 3.677726 3.606606 1.395230 5.827941 2.343554 2.929741 4.707373 0.000000 8.170991 9.081075 7.619844 8.480950 2.393696 5.248553 5.611158 6.029668 4.761464 3.689215 1.519211 5.736144 0.000000 4.019494 2.373763 2.373404 2.377011 4.934699 4.628749 2.430080 6.837989 3.450723 3.989245 5.837690 1.408435 6.969814 0.000000 4.019306 4.786616 4.267146 4.322497 3.437341 4.325146 2.437722 6.443302 3.038291 3.189899 4.259708 1.402560 5.043953 2.414806 0.000000 2.723119 2.706877 3.463961 3.427887 5.759528 5.930570 3.704094 8.155699 4.670154 4.956496 6.455540 2.433335 7.513772 1.392282 2.785929 0.000000 8.748502 6.109825 4.435975 4.325271 4.367696 1.393824 2.821767 2.265344 2.492551 3.807190 5.718603 4.213247 6.529573 5.047664 5.097858 6.407943 0.000000 8.863114 10.164317 8.743784 9.778232 3.766535 6.659695 6.985579 7.335627 6.136848 4.899366 2.529173 6.980891 1.531327 8.111659 6.215886 8.509822 7.976687 0.000000 9.226253 7.278202 5.311584 5.919221 3.127654 1.389010 3.604647 1.301839 2.503418 2.933602 4.212823 4.831171 4.943683 5.906639 5.362337 7.165983 2.225480 6.268039 0.000000 5.226378 1.352719 1.357806 1.350340 5.730532 4.689825 2.859468 6.743175 3.808526 4.560771 6.710339 2.521588 7.955629 1.508033 3.799373 2.508747 4.831816 9.128675 5.986052 0.000000 2.728103 4.963705 4.961378 4.977759 4.545133 5.696307 3.708569 7.826708 4.375095 4.343129 5.077997 2.431004 5.774903 2.790379 1.389687 2.418013 6.445436 6.731163 6.724421 4.298383 0.000000 1.755699 4.096691 4.628362 4.607771 5.590372 6.369099 4.190508 8.579641 5.033541 5.095953 6.121397 2.797493 6.984530 2.405245 2.401503 1.390329 6.996886 7.882319 7.509099 3.786008 1.390897 0.000000 10.057157 7.377250 5.608045 5.602591 4.986175 2.192122 4.119303 1.388307 3.555590 4.618215 6.233827 5.512379 6.900371 6.387701 6.302765 7.748762 1.361385 8.301610 2.143694 6.129225 7.676724 8.303484 0.000000 5.784121 5.171146 3.678705 4.921461 2.080037 3.365265 2.634522 5.259289 2.138258 1.095496 2.646954 2.540745 4.037200 3.394445 2.716027 4.163264 4.588711 5.078365 3.995695 4.130402 3.637887 4.258650 5.543410 0.000000 7.537655 6.113480 4.172830 5.569316 2.082726 2.657576 3.243035 3.998345 2.151412 1.099267 2.666139 3.818212 4.051512 4.693546 4.235934 5.699905 3.976445 5.098429 2.763011 5.002595 5.334235 5.968484 4.576200 1.773684 0.000000 6.610319 7.424636 6.085057 7.247085 2.075809 4.934622 4.692429 6.305890 4.006164 2.627850 1.100633 4.495678 2.168773 5.473263 3.922896 5.887524 6.293365 2.786794 5.028757 6.458011 4.489259 5.452100 6.972390 2.423036 3.025374 0.000000 8.193047 8.121921 6.407758 7.720192 2.076836 4.499159 5.075993 5.315765 4.027773 2.632432 1.100937 5.336337 2.168299 6.373596 5.104735 7.067908 5.882647 2.784358 4.131441 7.062033 5.954330 6.878198 6.251011 3.001745 2.447743 1.776511 0.000000 7.613384 8.951206 7.682265 8.306348 2.609206 5.411342 5.460488 6.386229 4.812245 3.941999 2.135897 5.448638 1.094447 6.711633 4.556569 7.157528 6.608979 2.170382 5.314033 7.830527 5.192147 6.490949 7.095163 4.186873 4.553450 2.497726 3.059874 0.000000 9.006580 9.529404 7.935639 8.714981 2.607665 5.018556 5.786896 5.419083 4.827153 3.943194 2.136127 6.150807 1.094233 7.454127 5.593698 8.144170 6.219875 2.170706 4.481141 8.328125 6.486124 7.713704 6.392150 4.541386 4.194862 3.060124 2.499298 1.756837 0.000000 4.878668 5.754710 4.975838 5.048957 2.773848 4.052062 2.656738 5.989849 2.912397 2.958226 3.634270 2.143850 4.195674 3.392898 1.083396 3.869278 4.920456 5.454811 4.907155 4.662714 2.150684 3.387454 5.990771 2.773930 4.056209 3.482090 4.579696 3.625029 4.676345 0.000000 2.859877 2.341081 3.712727 3.645006 6.754403 6.765192 4.576107 8.968556 5.557373 5.858192 7.412330 3.412552 8.522176 2.149118 3.866718 1.080814 7.151340 9.467588 8.020029 2.708845 3.396141 2.147928 8.495005 5.035245 6.503487 6.802233 7.959940 8.197272 9.168965 4.950079 0.000000 8.309930 5.435126 4.032829 3.478011 4.934310 2.154578 2.607997 3.325932 2.782966 4.257584 6.322925 3.901473 7.178639 4.542623 4.917915 5.892308 1.075276 8.644950 3.246610 4.204541 6.183377 6.586736 2.242302 4.845009 4.564495 6.762183 6.586228 7.142569 6.974370 4.916245 6.560977 0.000000 9.556537 10.478337 8.919600 10.130564 4.105416 6.817091 7.374354 7.293050 6.406501 5.089324 2.800611 7.474978 2.182416 8.563580 6.868824 9.036624 8.153569 1.094287 6.268211 9.454070 7.455015 8.528546 8.369843 5.330344 5.050606 3.155393 2.606905 3.085927 2.533178 6.166287 9.957078 8.899147 0.000000 8.247129 9.951095 8.692587 9.778324 4.106044 7.112674 7.118950 8.042108 6.394700 5.087715 2.799900 6.904409 2.182841 7.920771 6.048274 8.152003 8.455701 1.094374 6.891783 9.015170 6.353268 7.432871 8.921455 5.028917 5.353219 2.608888 3.150782 2.533736 3.086422 5.407212 9.063476 9.032061 1.767990 0.000000 9.535174 11.079825 9.693790 10.602719 4.563103 7.378522 7.758219 7.906473 6.935305 5.806714 3.478366 7.769411 2.174712 8.951468 6.914432 9.325727 8.636989 1.092201 6.928630 10.017357 7.395342 8.614370 8.889897 6.038931 6.056767 3.786935 3.785287 2.512027 2.512660 6.069782 10.308890 9.319029 1.764738 1.765184 0.000000 9.252885 7.728403 5.736231 6.586904 2.593293 2.162126 4.057927 2.123885 2.820810 2.665723 3.412471 5.097403 4.110145 6.226823 5.431469 7.386530 3.253477 5.334464 1.077403 6.461868 6.730823 7.596561 3.195298 3.746620 2.354079 4.320565 3.195987 4.640928 3.627422 4.887636 8.274601 4.226133 5.250844 6.000088 6.014855 0.000000 2.866195 6.015524 6.016289 6.032043 4.847846 6.402337 4.585325 8.436904 5.118526 4.926834 5.182606 3.412270 5.633882 3.872933 2.151381 3.396802 7.213327 6.455545 7.315540 5.380935 1.082586 2.148491 8.381059 4.260625 5.935452 4.541875 6.144597 4.921720 6.414459 2.485507 4.286981 7.021228 7.281509 5.998941 7.010232 7.220919 0.000000 10.921589 8.006702 6.337186 6.130426 6.047566 3.248072 5.013799 2.154254 4.579131 5.690967 7.291652 6.401817 7.900231 7.196047 7.232165 8.563920 2.195394 9.298672 3.164478 6.816046 8.591444 9.174731 1.078520 6.598021 5.628599 8.046181 7.293480 8.077864 7.333279 6.940044 9.260568 2.765869 9.354485 9.952423 9.843438 4.177680 9.307876 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2531097 0.1609132 0.1063308 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= 604 RedAO= T EigKep= 1.43D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.72D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19093896214 -1580.19093896203 0.000000000105 -1580.19093896 2 1.574898489470e+03 -7.901523116531e+03 2.653641439168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9586 313.20 0.2035 0.000 83 90 0.10056 88 90 0.50527 89 90 -0.45242 -1580.04546140 2 Singlet-A 4.0562 305.67 0.0196 0.000 88 90 0.46201 89 90 0.52570 3 Singlet-A 4.6016 269.44 0.0177 0.000 85 90 0.21945 85 92 -0.13506 88 91 0.48004 89 91 -0.41995 4 Singlet-A 4.8387 256.23 0.0446 0.000 86 90 -0.24213 87 90 0.62487 88 91 -0.12014 5 Singlet-A 4.8533 255.46 0.0048 0.000 88 91 0.43662 89 91 0.53888 6 Singlet-A 5.0596 245.05 0.2096 0.000 84 90 -0.19055 85 90 -0.17382 86 90 0.55158 87 90 0.19212 88 92 0.14725 89 92 -0.22106 7 Singlet-A 5.1735 239.65 0.1424 0.000 84 90 0.58310 85 90 0.21203 86 90 0.10898 89 92 -0.25562 8 Singlet-A 5.2942 234.19 0.0911 0.000 84 90 0.12936 88 92 0.57234 89 92 0.36451 9 Singlet-A 5.3693 230.91 0.0194 0.000 83 90 0.10529 85 90 0.37656 86 90 0.25701 87 90 0.14846 88 92 -0.18248 89 92 0.41802 10 Singlet-A 5.5057 225.19 0.0772 0.000 83 90 -0.13034 84 90 -0.25846 85 90 0.44440 85 91 0.15266 85 92 0.10393 86 91 0.10599 88 91 -0.15602 88 92 0.26070 89 92 -0.21444 PT35104.300S Fri Dec 10 12:12:15 2021 GINC-BELVIS5 PAULAPLA 10-Dec-2021 0 Electronic spectrum triflumizole_E CONF276 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.190939 RMSD=1.874e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1842682171 1.1900815399 0.5313514096 0 -2.8725759362 -3.1231381266 -1.1631626109 0 -0.8345496882 -2.5261695664 -1.625018178 0 -1.2933147816 -3.4590121609 0.2864169274 0 1.8526826088 1.844267864 -0.1276340459 0 2.6027844587 -1.0741832304 0.2294976751 0 0.3350409984 -1.021443296 0.5460432651 0 4.8128956782 -1.3567441985 0.2854626466 0 1.3535752152 -0.4760182054 0.0158022242 0 1.3503021219 0.7512953954 -0.8754978989 0 1.8590205812 3.0692806701 -0.8632872523 0 -0.9432472233 -0.4660488683 0.4813684772 0 2.4086903939 4.1670439128 0.0315761411 0 -2.0161121755 -1.2176424823 -0.0360841721 0 -1.214047302 0.7998480818 1.0211338766 0 -3.3107385503 -0.7054741544 -0.0273372472 0 2.8329933113 -2.2958856618 0.8597292528 0 2.4527631356 5.5210986581 -0.6822551441 0 3.8535078363 -0.5593204792 -0.0866600205 0 -1.7551779473 -2.5797067237 -0.6284172378 0 -2.5068769432 1.3091812461 1.0411924222 0 -3.5484293421 0.5527262272 0.5143720121 0 4.1858727466 -2.4472604148 0.8728401481 0 0.3251493928 0.9404676665 -1.2122270555 0 1.9674907365 0.5627416856 -1.7653935363 0 0.8358518833 3.3089718546 -1.1904991681 0 2.479204881 2.9563986256 -1.7658900806 0 1.7849535993 4.2291011348 0.9287472858 0 3.4104810998 3.8771553552 0.3628236601 0 -0.3929614574 1.3752215678 1.4316327054 0 -4.1260016374 -1.2830302511 -0.4395677721 0 2.0156328508 -2.9044763498 1.2028875936 0 3.0911526241 5.4828949926 -1.5702100475 0 1.4547270442 5.8363672802 -1.0019168512 0 2.8496158809 6.2958973217 -0.0226349541 0 3.972949283 0.4097483588 -0.5421125283 0 -2.7053127255 2.2861402331 1.4632900632 0 4.7558768269 -3.27510733 1.2639529706 Gaussian 16 10-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF276/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 triflumizole_E CONF276 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 1 34.9688527 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 1 14.2400000 6.7500000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2092.8309195301 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386705998 0.000000 5.178722 0.000000 6.113960 2.173300 0.000000 6.067420 2.169829 2.175832 0.000000 7.097950 6.933651 5.344539 6.180090 0.000000 8.115183 6.009766 4.166864 4.568396 3.034395 0.000000 5.945909 4.198489 2.888884 2.942905 3.312005 2.290337 0.000000 10.319403 8.017801 6.075453 6.457967 4.379496 2.228803 4.497945 0.000000 6.766467 5.124213 3.418085 3.997188 2.377690 1.401425 1.271242 3.579845 0.000000 6.698684 5.738178 4.009630 5.105433 1.416430 2.474288 2.488802 4.216778 1.516814 0.000000 7.421881 7.798973 6.256566 7.340139 1.428944 4.349213 4.587238 5.443776 3.687468 2.373183 0.000000 4.553188 3.672454 2.948352 3.019666 3.677726 3.606606 1.395230 5.827941 2.343554 2.929741 4.707373 0.000000 8.170991 9.081075 7.619844 8.480950 2.393696 5.248553 5.611158 6.029668 4.761464 3.689215 1.519211 5.736144 0.000000 4.019494 2.373763 2.373404 2.377011 4.934699 4.628749 2.430080 6.837989 3.450723 3.989245 5.837690 1.408435 6.969814 0.000000 4.019306 4.786616 4.267146 4.322497 3.437341 4.325146 2.437722 6.443302 3.038291 3.189899 4.259708 1.402560 5.043953 2.414806 0.000000 2.723119 2.706877 3.463961 3.427887 5.759528 5.930570 3.704094 8.155699 4.670154 4.956496 6.455540 2.433335 7.513772 1.392282 2.785929 0.000000 8.748502 6.109825 4.435975 4.325271 4.367696 1.393824 2.821767 2.265344 2.492551 3.807190 5.718603 4.213247 6.529573 5.047664 5.097858 6.407943 0.000000 8.863114 10.164317 8.743784 9.778232 3.766535 6.659695 6.985579 7.335627 6.136848 4.899366 2.529173 6.980891 1.531327 8.111659 6.215886 8.509822 7.976687 0.000000 9.226253 7.278202 5.311584 5.919221 3.127654 1.389010 3.604647 1.301839 2.503418 2.933602 4.212823 4.831171 4.943683 5.906639 5.362337 7.165983 2.225480 6.268039 0.000000 5.226378 1.352719 1.357806 1.350340 5.730532 4.689825 2.859468 6.743175 3.808526 4.560771 6.710339 2.521588 7.955629 1.508033 3.799373 2.508747 4.831816 9.128675 5.986052 0.000000 2.728103 4.963705 4.961378 4.977759 4.545133 5.696307 3.708569 7.826708 4.375095 4.343129 5.077997 2.431004 5.774903 2.790379 1.389687 2.418013 6.445436 6.731163 6.724421 4.298383 0.000000 1.755699 4.096691 4.628362 4.607771 5.590372 6.369099 4.190508 8.579641 5.033541 5.095953 6.121397 2.797493 6.984530 2.405245 2.401503 1.390329 6.996886 7.882319 7.509099 3.786008 1.390897 0.000000 10.057157 7.377250 5.608045 5.602591 4.986175 2.192122 4.119303 1.388307 3.555590 4.618215 6.233827 5.512379 6.900371 6.387701 6.302765 7.748762 1.361385 8.301610 2.143694 6.129225 7.676724 8.303484 0.000000 5.784121 5.171146 3.678705 4.921461 2.080037 3.365265 2.634522 5.259289 2.138258 1.095496 2.646954 2.540745 4.037200 3.394445 2.716027 4.163264 4.588711 5.078365 3.995695 4.130402 3.637887 4.258650 5.543410 0.000000 7.537655 6.113480 4.172830 5.569316 2.082726 2.657576 3.243035 3.998345 2.151412 1.099267 2.666139 3.818212 4.051512 4.693546 4.235934 5.699905 3.976445 5.098429 2.763011 5.002595 5.334235 5.968484 4.576200 1.773684 0.000000 6.610319 7.424636 6.085057 7.247085 2.075809 4.934622 4.692429 6.305890 4.006164 2.627850 1.100633 4.495678 2.168773 5.473263 3.922896 5.887524 6.293365 2.786794 5.028757 6.458011 4.489259 5.452100 6.972390 2.423036 3.025374 0.000000 8.193047 8.121921 6.407758 7.720192 2.076836 4.499159 5.075993 5.315765 4.027773 2.632432 1.100937 5.336337 2.168299 6.373596 5.104735 7.067908 5.882647 2.784358 4.131441 7.062033 5.954330 6.878198 6.251011 3.001745 2.447743 1.776511 0.000000 7.613384 8.951206 7.682265 8.306348 2.609206 5.411342 5.460488 6.386229 4.812245 3.941999 2.135897 5.448638 1.094447 6.711633 4.556569 7.157528 6.608979 2.170382 5.314033 7.830527 5.192147 6.490949 7.095163 4.186873 4.553450 2.497726 3.059874 0.000000 9.006580 9.529404 7.935639 8.714981 2.607665 5.018556 5.786896 5.419083 4.827153 3.943194 2.136127 6.150807 1.094233 7.454127 5.593698 8.144170 6.219875 2.170706 4.481141 8.328125 6.486124 7.713704 6.392150 4.541386 4.194862 3.060124 2.499298 1.756837 0.000000 4.878668 5.754710 4.975838 5.048957 2.773848 4.052062 2.656738 5.989849 2.912397 2.958226 3.634270 2.143850 4.195674 3.392898 1.083396 3.869278 4.920456 5.454811 4.907155 4.662714 2.150684 3.387454 5.990771 2.773930 4.056209 3.482090 4.579696 3.625029 4.676345 0.000000 2.859877 2.341081 3.712727 3.645006 6.754403 6.765192 4.576107 8.968556 5.557373 5.858192 7.412330 3.412552 8.522176 2.149118 3.866718 1.080814 7.151340 9.467588 8.020029 2.708845 3.396141 2.147928 8.495005 5.035245 6.503487 6.802233 7.959940 8.197272 9.168965 4.950079 0.000000 8.309930 5.435126 4.032829 3.478011 4.934310 2.154578 2.607997 3.325932 2.782966 4.257584 6.322925 3.901473 7.178639 4.542623 4.917915 5.892308 1.075276 8.644950 3.246610 4.204541 6.183377 6.586736 2.242302 4.845009 4.564495 6.762183 6.586228 7.142569 6.974370 4.916245 6.560977 0.000000 9.556537 10.478337 8.919600 10.130564 4.105416 6.817091 7.374354 7.293050 6.406501 5.089324 2.800611 7.474978 2.182416 8.563580 6.868824 9.036624 8.153569 1.094287 6.268211 9.454070 7.455015 8.528546 8.369843 5.330344 5.050606 3.155393 2.606905 3.085927 2.533178 6.166287 9.957078 8.899147 0.000000 8.247129 9.951095 8.692587 9.778324 4.106044 7.112674 7.118950 8.042108 6.394700 5.087715 2.799900 6.904409 2.182841 7.920771 6.048274 8.152003 8.455701 1.094374 6.891783 9.015170 6.353268 7.432871 8.921455 5.028917 5.353219 2.608888 3.150782 2.533736 3.086422 5.407212 9.063476 9.032061 1.767990 0.000000 9.535174 11.079825 9.693790 10.602719 4.563103 7.378522 7.758219 7.906473 6.935305 5.806714 3.478366 7.769411 2.174712 8.951468 6.914432 9.325727 8.636989 1.092201 6.928630 10.017357 7.395342 8.614370 8.889897 6.038931 6.056767 3.786935 3.785287 2.512027 2.512660 6.069782 10.308890 9.319029 1.764738 1.765184 0.000000 9.252885 7.728403 5.736231 6.586904 2.593293 2.162126 4.057927 2.123885 2.820810 2.665723 3.412471 5.097403 4.110145 6.226823 5.431469 7.386530 3.253477 5.334464 1.077403 6.461868 6.730823 7.596561 3.195298 3.746620 2.354079 4.320565 3.195987 4.640928 3.627422 4.887636 8.274601 4.226133 5.250844 6.000088 6.014855 0.000000 2.866195 6.015524 6.016289 6.032043 4.847846 6.402337 4.585325 8.436904 5.118526 4.926834 5.182606 3.412270 5.633882 3.872933 2.151381 3.396802 7.213327 6.455545 7.315540 5.380935 1.082586 2.148491 8.381059 4.260625 5.935452 4.541875 6.144597 4.921720 6.414459 2.485507 4.286981 7.021228 7.281509 5.998941 7.010232 7.220919 0.000000 10.921589 8.006702 6.337186 6.130426 6.047566 3.248072 5.013799 2.154254 4.579131 5.690967 7.291652 6.401817 7.900231 7.196047 7.232165 8.563920 2.195394 9.298672 3.164478 6.816046 8.591444 9.174731 1.078520 6.598021 5.628599 8.046181 7.293480 8.077864 7.333279 6.940044 9.260568 2.765869 9.354485 9.952423 9.843438 4.177680 9.307876 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2531097 0.1609132 0.1063308 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= 1040 RedAO= T EigKep= 1.25D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.64D-07 NBFU= 1036 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= 1158 1152 1155 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19511052566 -1580.23387156326 -0.038761037600 -1580.27264180307 -0.038770239819 -1580.27335334904 -0.000711545961 -1580.27341557077 -0.000062221732 -1580.27342210045 -0.000006529682 -1580.27342377761 -0.000001677159 -1580.27342383769 -0.000000060083 -1580.27342386264 -0.000000024951 -1580.27342386339 -0.000000000744 -1580.27342386348 -0.000000000097 -1580.27342386351 -0.000000000031 -1580.27342386 12 1.574507590397e+03 -7.901714737249e+03 2.654141474058e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT34447.100S Fri Dec 10 12:36:36 2021 GINC-BELVIS5 PAULAPLA 10-Dec-2021 0 Single Point triflumizole_E CONF276 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2734239 RMSD=4.788e-09 Dipole=-0.251353,1.6993812,-0.3392871 Quadrupole=-12.5683938,8.4820795,4.0863143,4.1946393,-2.3399208,-3.0416086 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1842682171 1.1900815399 0.5313514096 0 -2.8725759362 -3.1231381266 -1.1631626109 0 -0.8345496882 -2.5261695664 -1.625018178 0 -1.2933147816 -3.4590121609 0.2864169274 0 1.8526826088 1.844267864 -0.1276340459 0 2.6027844587 -1.0741832304 0.2294976751 0 0.3350409984 -1.021443296 0.5460432651 0 4.8128956782 -1.3567441985 0.2854626466 0 1.3535752152 -0.4760182054 0.0158022242 0 1.3503021219 0.7512953954 -0.8754978989 0 1.8590205812 3.0692806701 -0.8632872523 0 -0.9432472233 -0.4660488683 0.4813684772 0 2.4086903939 4.1670439128 0.0315761411 0 -2.0161121755 -1.2176424823 -0.0360841721 0 -1.214047302 0.7998480818 1.0211338766 0 -3.3107385503 -0.7054741544 -0.0273372472 0 2.8329933113 -2.2958856618 0.8597292528 0 2.4527631356 5.5210986581 -0.6822551441 0 3.8535078363 -0.5593204792 -0.0866600205 0 -1.7551779473 -2.5797067237 -0.6284172378 0 -2.5068769432 1.3091812461 1.0411924222 0 -3.5484293421 0.5527262272 0.5143720121 0 4.1858727466 -2.4472604148 0.8728401481 0 0.3251493928 0.9404676665 -1.2122270555 0 1.9674907365 0.5627416856 -1.7653935363 0 0.8358518833 3.3089718546 -1.1904991681 0 2.479204881 2.9563986256 -1.7658900806 0 1.7849535993 4.2291011348 0.9287472858 0 3.4104810998 3.8771553552 0.3628236601 0 -0.3929614574 1.3752215678 1.4316327054 0 -4.1260016374 -1.2830302511 -0.4395677721 0 2.0156328508 -2.9044763498 1.2028875936 0 3.0911526241 5.4828949926 -1.5702100475 0 1.4547270442 5.8363672802 -1.0019168512 0 2.8496158809 6.2958973217 -0.0226349541 0 3.972949283 0.4097483588 -0.5421125283 0 -2.7053127255 2.2861402331 1.4632900632 0 4.7558768269 -3.27510733 1.2639529706