Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF205 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-2941283/Gau-27212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2941283/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/gas/CONF205/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 CONF205 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 1.7254 1.3365 1.3395 1.3331 1.4005 1.4126 1.3898 1.3805 1.3741 1.2621 1.3841 1.291 1.3732 1.5114 1.0969 1.0982 1.5207 1.092 1.0997 1.4005 1.3942 1.5213 1.0943 1.0936 1.3858 1.5016 1.3833 1.082 1.3853 1.0803 1.3549 1.075 1.0894 1.0909 1.0898 1.0779 1.384 1.0813 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 114.0409 125.8277 127.8257 106.3227 123.2827 105.6329 117.3892 116.3951 126.1966 107.9386 111.6648 112.5126 108.4195 109.4854 106.7435 114.599 105.3425 109.8702 109.6455 109.7313 107.3397 119.8346 121.322 118.6793 113.7753 110.5958 106.8983 110.2367 109.6587 105.2729 120.3355 119.3363 120.3239 120.9906 119.0843 119.914 119.9189 120.722 119.3589 105.2503 121.6446 133.0943 111.0688 111.3082 112.1825 107.6296 107.2136 107.1992 111.8899 122.7008 125.3811 106.8699 107.082 111.7784 107.3737 111.3827 112.0615 119.5672 120.1306 120.3019 119.5606 119.9395 120.4996 110.9012 121.367 127.7316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -162.0272 -42.9517 77.0614 -69.1887 170.2121 54.8858 6.5092 -172.0009 -171.4653 10.0246 -178.8628 2.1866 -0.5298 -179.4804 178.6349 0.4704 0.3461 -177.8185 176.8361 -4.8177 122.1163 -62.6004 -0.0086 178.097 -0.3477 179.4659 -78.2625 160.619 44.5197 103.3768 -17.7416 -133.8409 -57.9504 66.7534 -179.1509 60.2407 -175.0556 -60.9598 177.9013 -57.3949 56.7008 176.5298 -4.2264 1.1223 -179.6339 -175.9548 2.8318 -0.6184 178.1682 -176.4927 -56.5828 63.5362 58.6112 178.5212 -61.3598 -56.845 63.0649 -176.8161 -0.8868 179.2824 179.8769 0.046 -176.8605 -57.3856 62.9256 2.3834 121.8583 -117.8304 -0.1234 179.6809 -178.9001 0.9042 -179.6638 0.1282 0.1694 179.9613 0.5513 -179.2474 179.3279 -0.4709 -179.8326 0.3763 0.3635 -179.4277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2131.3176282643 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= 1.25D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.28D-07 NBFU= 602 Berny optimization. local minimum Step number 49 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00274 0.00395 0.00457 0.00742 0.00928 0.01092 0.01551 0.01593 0.01835 0.02095 0.02205 0.02257 0.02274 0.02280 0.02295 0.02299 0.02324 0.02363 0.02495 0.02515 0.02717 0.03497 0.03674 0.04705 0.04840 0.05104 0.05316 0.05538 0.05573 0.05835 0.06766 0.07578 0.08585 0.10669 0.11041 0.11657 0.12136 0.12284 0.13112 0.14190 0.15067 0.15521 0.15905 0.15944 0.15953 0.15993 0.16018 0.16040 0.16108 0.19890 0.20585 0.21448 0.22194 0.22882 0.23151 0.23428 0.23818 0.24409 0.24513 0.24842 0.24938 0.25143 0.25341 0.26041 0.28300 0.29126 0.30100 0.30895 0.31799 0.33012 0.33665 0.33793 0.34093 0.34313 0.34496 0.34636 0.34673 0.34808 0.35020 0.35757 0.35772 0.35857 0.35984 0.36078 0.36332 0.36497 0.37218 0.38062 0.40555 0.42301 0.43193 0.44115 0.45010 0.45692 0.46530 0.47677 0.48895 0.49582 0.50713 0.50957 0.51919 0.52014 0.54793 0.58109 0.59274 0.67691 0.83009 -3.10412094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.31857 2.55079 2.58012 2.54866 2.67830 2.70809 2.64601 2.63593 2.62682 2.40137 2.64217 2.45963 2.62400 2.86754 2.06795 2.07517 2.88764 2.06432 2.07803 2.66066 2.64739 2.89182 2.07087 2.07118 2.63538 2.84657 2.62487 2.04673 2.62374 2.04257 2.57130 2.03149 2.06455 2.06735 2.06450 2.03435 2.63034 2.04575 2.03820 1.99021 2.19654 2.23368 1.85296 2.14499 1.84452 2.05752 2.03277 2.19233 1.89937 1.93880 1.95099 1.89174 1.90038 1.88136 1.99421 1.82038 1.90517 1.92550 1.92618 1.88719 2.12617 2.08801 2.06600 1.97929 1.91928 1.86790 1.92270 1.92254 1.84676 2.10592 2.08988 2.08722 2.11398 2.06936 2.09984 2.08789 2.09655 2.09874 1.84050 2.11249 2.33002 1.93894 1.93929 1.94360 1.88515 1.87804 1.87601 1.95066 2.12499 2.20643 1.85730 1.86881 1.96126 1.85909 1.94481 1.96569 2.08597 2.10189 2.09532 2.08609 2.09055 2.10655 1.93612 2.11515 2.23191 -2.80921 -0.72786 1.37440 -1.13085 3.04866 1.03506 0.09828 -3.00936 -3.04482 0.13073 3.13451 0.01065 -0.00585 -3.12971 -3.13672 0.05241 0.00360 -3.09045 3.13601 -0.04297 1.63973 -1.58650 0.00021 3.09156 -0.00415 3.13270 -1.12394 3.04874 1.00663 2.05456 -0.05594 -2.09805 -0.97741 1.18399 -3.10110 1.06669 -3.05509 -1.05700 -3.13203 -0.97063 1.02747 3.06800 -0.09325 0.01001 3.13195 -3.07242 0.06597 -0.01255 3.12583 -3.08351 -0.98426 1.10654 1.04014 3.13939 -1.05299 -0.99066 1.10859 -3.08379 -0.00355 3.13479 -3.12552 0.01282 -3.12503 -1.04232 1.04572 -0.00288 2.07983 -2.11532 0.00855 -3.13553 -3.12978 0.00932 3.14057 -0.00069 0.00224 -3.13902 0.00628 -3.13017 3.12692 -0.00953 3.14017 -0.00176 0.00106 -3.14087 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 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0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00015 -0.00013 -0.00014 -0.00003 -0.00002 0.00002 0.00034 0.00045 0.00062 0.00073 0.00025 0.00025 0.00002 0.00002 -0.00021 -0.00028 0.00003 -0.00005 0.00032 0.00020 -0.00041 -0.00027 -0.00006 0.00001 0.00008 0.00001 -0.00032 -0.00032 -0.00030 -0.00020 -0.00020 -0.00018 0.00007 0.00010 0.00009 0.00007 0.00010 0.00009 0.00004 0.00007 0.00006 0.00017 0.00031 0.00002 0.00017 -0.00017 -0.00017 -0.00003 -0.00003 0.00018 0.00018 0.00022 0.00014 0.00014 0.00017 0.00017 0.00017 0.00021 0.00001 0.00003 -0.00014 -0.00011 -0.00026 -0.00021 -0.00026 -0.00011 -0.00006 -0.00011 -0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 0.00001 -0.00006 0.00001 0.00004 0.00003 0.00006 0.00005 3.31855 2.55077 2.58012 2.54867 2.67827 2.70810 2.64603 2.63592 2.62678 2.40136 2.64210 2.45961 2.62398 2.86755 2.06795 2.07517 2.88763 2.06432 2.07802 2.66067 2.64742 2.89181 2.07087 2.07118 2.63541 2.84649 2.62484 2.04673 2.62371 2.04257 2.57132 2.03148 2.06455 2.06734 2.06449 2.03435 2.63036 2.04575 2.03820 1.99024 2.19657 2.23366 1.85295 2.14510 1.84455 2.05753 2.03274 2.19234 1.89941 1.93878 1.95100 1.89174 1.90034 1.88136 1.99426 1.82037 1.90515 1.92548 1.92620 1.88717 2.12619 2.08802 2.06598 1.97930 1.91930 1.86790 1.92271 1.92252 1.84674 2.10592 2.08987 2.08723 2.11399 2.06934 2.09985 2.08789 2.09654 2.09875 1.84052 2.11249 2.33000 1.93894 1.93928 1.94362 1.88515 1.87800 1.87603 1.95066 2.12496 2.20646 1.85731 1.86881 1.96129 1.85906 1.94483 1.96566 2.08598 2.10190 2.09530 2.08610 2.09053 2.10655 1.93608 2.11517 2.23192 -2.80935 -0.72799 1.37426 -1.13088 3.04864 1.03508 0.09861 -3.00892 -3.04420 0.13145 3.13476 0.01090 -0.00583 -3.12969 -3.13693 0.05213 0.00363 -3.09049 3.13633 -0.04277 1.63932 -1.58677 0.00014 3.09157 -0.00407 3.13271 -1.12426 3.04843 1.00632 2.05436 -0.05613 -2.09824 -0.97735 1.18409 -3.10101 1.06675 -3.05499 -1.05691 -3.13200 -0.97056 1.02752 3.06817 -0.09293 0.01003 3.13212 -3.07259 0.06579 -0.01258 3.12580 -3.08333 -0.98408 1.10676 1.04028 3.13953 -1.05282 -0.99049 1.10876 -3.08359 -0.00354 3.13482 -3.12565 0.01271 -3.12529 -1.04253 1.04546 -0.00299 2.07977 -2.11543 0.00855 -3.13555 -3.12978 0.00930 3.14052 -0.00072 0.00217 -3.13908 0.00621 -3.13016 3.12686 -0.00951 3.14021 -0.00173 0.00112 -3.14082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001762 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.470631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7561 1.3498 1.3653 1.3487 1.4173 1.4331 1.4002 1.3949 1.3901 1.2708 1.3982 1.3016 1.3886 1.5174 1.0943 1.0981 1.5281 1.0924 1.0996 1.408 1.4009 1.5303 1.0959 1.096 1.3946 1.5063 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.0925 1.094 1.0925 1.0765 1.3919 1.0826 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.0309 125.8524 127.9805 106.167 122.899 105.6834 117.8873 116.469 125.6115 108.8257 111.0853 111.7836 108.3887 108.8835 107.7937 114.2596 104.3004 109.158 110.3232 110.3622 108.1282 121.8205 119.6342 118.373 113.405 109.9664 107.0229 110.1628 110.1534 105.8114 120.6601 119.7412 119.5891 121.1224 118.5655 120.3119 119.6274 120.1233 120.2491 105.4528 121.0368 133.5002 111.0929 111.1132 111.36 108.011 107.6036 107.4872 111.7643 121.7532 126.419 106.4154 107.0747 112.3721 106.518 111.4296 112.6258 119.5173 120.4296 120.0529 119.5241 119.7796 120.6963 110.9313 121.1891 127.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -160.9558 -41.7032 78.7474 -64.793 174.6753 59.3044 5.6309 -172.4239 -174.4552 7.49 179.5941 0.6102 -0.3352 -179.3191 -179.721 3.003 0.2064 -177.0696 179.6801 -2.4619 93.9496 -90.8995 0.0119 177.1334 -0.2377 179.4902 -64.3972 174.6802 57.6754 117.7177 -3.2049 -120.2097 -56.0017 67.8377 -177.68 61.1167 -175.0439 -60.5616 -179.4522 -55.6128 58.8695 175.7834 -5.3427 0.5736 179.4475 -176.0368 3.7796 -0.7193 179.0971 -176.672 -56.3942 63.4001 59.5958 179.8736 -60.3321 -56.7605 63.5173 -176.6884 -0.2032 179.6102 -179.0788 0.7346 -179.0511 -59.7206 59.9152 -0.165 119.1654 -121.1987 0.4899 -179.6529 -179.3234 0.5339 179.9413 -0.0394 0.1282 -179.8526 0.3596 -179.3456 179.1593 -0.5459 179.9183 -0.101 0.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0407934404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.150272 0.000000 6.055510 2.149281 0.000000 6.022922 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3.302666 5.405497 6.559065 5.456094 5.380715 4.241759 2.798501 7.060600 2.178230 7.759730 7.325457 8.596727 6.668829 1.093997 4.569170 7.919575 8.201299 8.792223 6.658787 4.834230 4.038524 2.622327 3.810374 3.082053 2.542202 7.073712 9.270281 7.550994 1.769046 0.000000 9.534180 7.486669 5.380754 7.074753 2.755581 4.164127 5.452824 4.306809 4.221114 3.174753 2.855036 6.087228 2.180169 6.653800 6.659380 7.638429 5.420763 1.092485 3.350710 6.558999 7.638333 8.077845 5.450960 3.929832 2.639805 3.235704 3.847020 2.524797 3.082350 6.566028 8.244078 6.301024 1.763247 1.763132 0.000000 9.287488 7.037269 4.914488 5.982647 2.414799 2.160137 4.065771 2.125265 2.825041 2.679403 3.513304 5.115687 3.798422 5.950575 5.776735 7.168980 3.252877 3.258616 1.076530 5.862477 7.020095 7.628283 3.196103 3.766285 2.529380 3.818106 4.402239 4.043472 4.837500 5.524427 7.911041 4.225424 4.081801 3.499020 2.320012 0.000000 2.867038 6.015477 6.005338 6.038507 5.669704 6.555057 4.567886 8.663690 5.314037 5.375018 5.833259 3.410529 6.996932 3.870996 2.150471 3.394905 7.181300 8.264196 7.621805 5.377203 1.082566 2.149101 8.424499 4.604768 6.320432 6.266223 4.960526 6.841914 7.307309 2.483974 4.286110 6.826072 9.106844 8.617038 8.249543 7.676195 0.000000 10.925806 8.046602 6.453490 6.108427 5.930867 3.248881 5.007094 2.154667 4.576472 5.700764 7.320451 6.398841 7.883707 7.213009 7.211483 8.581125 2.194751 7.416256 3.165314 6.858361 8.575671 9.176969 1.078570 6.622814 5.730749 7.574122 7.955566 7.942467 8.945115 6.902243 9.286960 2.763845 8.135952 7.588462 6.406806 4.178885 9.282662 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118073 0.1471537 0.1237018 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= 621 620 620 620 621 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 2113.1335861258 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 -0.0405362410 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.1432846954 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 -0.0407406697 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2114.8930896440 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 -0.0407053880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.2462832701 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 -0.0407493083 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.5410701628 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 -0.0407698493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.8142130528 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 -0.0407896362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.9638133914 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 -0.0407973514 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.2555053381 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 -0.0408073731 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.5849849595 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 -0.0408120939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.0173464541 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 -0.0408151542 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2117.9234087670 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 -0.0408120979 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2121.9663969737 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 -0.0408705592 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2154.4350362081 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 -0.0424325114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.7570829027 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 -0.0396698355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2091.5544676679 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 -0.0389201263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2121.5357749586 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 -0.0408510825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2077.0078780142 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 -0.0383922606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.9382261422 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 -0.0410327914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.7669404296 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 -0.0408089792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2155.6971974785 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 -0.0424004543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.1388035135 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 -0.0408738651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2118.1772969291 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 -0.0404628231 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.6202723902 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 -0.0408037933 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2116.3887237939 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 -0.0402512925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2125.4201334670 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 -0.0402532879 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.0421010332 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 -0.0408261928 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.8019988409 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 -0.0408047121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.1937703541 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 -0.0409724691 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2107.0921271400 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 -0.0400758938 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2115.1203495715 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 -0.0403785400 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2587447590 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 -0.0407776513 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.9381577426 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 -0.0413061331 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2121.9832745868 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 -0.0409097411 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2123.2502792842 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 -0.0407784534 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.6207818995 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 -0.0411342348 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2130.6188148489 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 -0.0409751043 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.6785112620 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 -0.0412143454 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2129.3611436794 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 -0.0409533321 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3736737173 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 -0.0418265371 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2130.0123906595 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 -0.0409345160 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2129.3457268423 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 -0.0409476748 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2131.1749914548 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 -0.0410575127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.1168050253 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 -0.0410923195 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2132.6438086620 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 -0.0411143595 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1947833109 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 -0.0411460275 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.2706858358 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 -0.0411554488 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.2104797503 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 -0.0411530128 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1963802462 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 -0.0411528129 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.66220507015 -1579.84377365086 -0.181568580714 -1580.13314492807 -0.289371277212 -1580.16644541307 -0.033300484997 -1580.18572964525 -0.019284232179 -1580.18629640656 -0.000566761306 -1580.18638803337 -0.000091626818 -1580.18640049769 -0.000012464314 -1580.18640135713 -0.000000859443 -1580.18640157970 -0.000000222571 -1580.18640159272 -0.000000013016 -1580.18640159397 -0.000000001256 -1580.18640159414 -0.000000000171 -1580.18640159410 0.000000000044 -1580.18640159438 -0.000000000276 -1580.18640159406 0.000000000319 -1580.18640159 16 1.575556271367e+03 -7.978920064443e+03 2.691900556659e+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. 1.98891050e-01 1.78423590e+00 2.70593716e-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 -0.013153976 0.006022998 -0.000097202 -0.012221197 -0.004982789 -0.007724116 0.012030194 0.001023898 -0.011217184 0.004308191 -0.012313215 0.008893298 0.004093574 -0.001914448 0.008024270 -0.003753367 0.002223730 -0.001046239 -0.004056048 -0.007027928 0.003946048 0.015461315 -0.001657342 0.000073640 0.001981783 0.004653853 -0.002967488 -0.003581646 -0.006100319 -0.009206297 -0.003037465 0.011226790 -0.000324795 0.000349442 0.000328048 0.000113685 -0.000408125 0.001760172 -0.003482369 -0.001835024 0.000701060 0.000460203 0.002366101 0.003569327 0.003784201 -0.004514284 -0.002532404 -0.002979329 -0.005770840 -0.009579613 0.003599922 0.003823763 -0.000496356 -0.000038325 0.003670900 0.015153719 -0.006079131 -0.004149897 0.010258285 0.005680914 0.000816085 0.004454423 0.003382174 0.005513950 -0.002689155 -0.000160546 0.002736453 -0.011586989 0.004308326 -0.000136222 0.000464448 0.001283468 0.001059026 0.000515152 0.000482368 0.000705696 -0.000463944 0.001233422 -0.001160770 -0.001065144 0.000215373 -0.000693667 -0.001454843 -0.000478102 -0.000704396 0.001818165 -0.000113257 0.001470294 -0.000031217 -0.000332932 0.000409940 -0.001298944 -0.000819138 -0.000422474 0.000610990 -0.000087174 0.001024919 0.000945031 -0.001908777 0.000251252 0.001029513 0.001996873 -0.000531905 -0.001931740 0.000583588 -0.001528402 0.000104807 0.000462288 -0.000679504 0.000920386 0.000393103 0.000266332 -0.000658408 0.000145236 0.015461315 0.004814319 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.19021458965 -1580.19021632990 -0.000001740244 -1580.19021633539 -0.000000005494 -1580.19021635070 -0.000000015312 -1580.19021635205 -0.000000001345 -1580.19021635238 -0.000000000339 -1580.19021635241 -0.000000000023 -1580.19021635265 -0.000000000243 -1580.19021635256 0.000000000092 -1580.19021635 9 1.574897751790e+03 -7.982199742709e+03 2.693956547133e+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) PT397079.800S Sat Dec 11 02:02:49 2021 5.92294411e-01 1.52352260e+00 -1.32701003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.1902164 4.269E-9 7.326E-6 -13.1949077,8.7662022,4.4287055,5.626133,-4.1815715,-2.5862895 C01 [X(C15H15Cl1F3N3O1)] -0.5642104 1.5380791 0.0743148 0.000003518 -0.000000159 0.000001683 0.000007551 -0.000000830 0.000009897 -0.000003275 -0.000003765 0.000004476 0.000001057 0.000006813 -0.000000377 -0.000013034 -0.000004077 -0.000005208 0.000009654 0.000007217 -0.000017418 -0.000015503 0.000020646 -0.000001688 -0.000017791 0.000001069 -0.000002607 0.000007748 -0.000001699 0.000001707 0.000013277 0.000006590 0.000007779 -0.000000478 -0.000009867 -0.000006185 0.000016970 -0.000020081 0.000013554 0.000002005 0.000005284 -0.000001131 0.000010751 -0.000014055 -0.000024693 -0.000007555 0.000002461 0.000000997 -0.000016111 0.000013375 0.000000481 -0.000001881 0.000005329 -0.000001904 -0.000000577 -0.000000941 0.000003146 -0.000009245 -0.000011533 0.000014577 -0.000013676 0.000006806 0.000005104 0.000001817 0.000003344 0.000001214 0.000005685 -0.000008126 -0.000004047 0.000018440 -0.000004508 0.000001091 0.000001566 0.000001967 0.000001184 -0.000000465 -0.000002572 0.000001927 -0.000000017 0.000001462 -0.000000043 0.000001545 -0.000000529 0.000001974 0.000000680 0.000001949 0.000001621 0.000001986 -0.000001388 -0.000000154 -0.000000169 -0.000001830 -0.000000267 0.000001867 -0.000001742 0.000001964 0.000001830 0.000000491 -0.000002510 0.000000394 -0.000001432 -0.000000383 -0.000004551 -0.000000078 -0.000001829 -0.000000439 0.000005503 -0.000003060 -0.000002804 0.000002003 -0.000001923 -0.000001282 -0.000002284 0.000000652 0.000000511 -0.000000814 0.000000399 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-DEPAZ22 PAULAPLA Optimization triflumizole_E CONF205 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 CONF205 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/CONF205/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 1.7561 1.3498 1.3653 1.3487 1.4173 1.4331 1.4002 1.3949 1.3901 1.2708 1.3982 1.3016 1.3886 1.5174 1.0943 1.0981 1.5281 1.0924 1.0996 1.408 1.4009 1.5303 1.0959 1.096 1.3946 1.5063 1.389 1.0831 1.3884 1.0809 1.3607 1.075 1.0925 1.094 1.0925 1.0765 1.3919 1.0826 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.0309 125.8524 127.9805 106.167 122.899 105.6834 117.8873 116.469 125.6115 108.8257 111.0853 111.7836 108.3887 108.8835 107.7937 114.2596 104.3004 109.158 110.3232 110.3622 108.1282 121.8205 119.6342 118.373 113.405 109.9664 107.0229 110.1628 110.1534 105.8114 120.6601 119.7412 119.5891 121.1224 118.5655 120.3119 119.6274 120.1233 120.2491 105.4528 121.0368 133.5002 111.0929 111.1132 111.36 108.011 107.6036 107.4872 111.7643 121.7532 126.419 106.4154 107.0747 112.3721 106.518 111.4296 112.6258 119.5173 120.4296 120.0529 119.5241 119.7796 120.6963 110.9313 121.1891 127.879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -160.9558 -41.7032 78.7474 -64.793 174.6753 59.3044 5.6309 -172.4239 -174.4552 7.49 179.5941 0.6102 -0.3352 -179.3191 -179.721 3.003 0.2064 -177.0696 179.6801 -2.4619 93.9496 -90.8995 0.0119 177.1334 -0.2377 179.4902 -64.3972 174.6802 57.6754 117.7177 -3.2049 -120.2097 -56.0017 67.8377 -177.68 61.1167 -175.0439 -60.5616 -179.4522 -55.6128 58.8695 175.7834 -5.3427 0.5736 179.4475 -176.0368 3.7796 -0.7193 179.0971 -176.672 -56.3942 63.4001 59.5958 179.8736 -60.3321 -56.7605 63.5173 -176.6884 -0.2032 179.6102 -179.0788 0.7346 -179.0511 -59.7206 59.9152 -0.165 119.1654 -121.1987 0.4899 -179.6529 -179.3234 0.5339 179.9413 -0.0394 0.1282 -179.8526 0.3596 -179.3456 179.1593 -0.5459 179.9183 -0.101 0.0605 -179.9588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00181 0.00201 0.00367 0.00374 0.00539 0.00558 0.00710 0.00797 0.01086 0.01184 0.01608 0.01679 0.01793 0.01993 0.02068 0.02261 0.02588 0.02603 0.02683 0.02737 0.02940 0.03226 0.03551 0.03881 0.04507 0.04538 0.04711 0.04847 0.05131 0.05832 0.05953 0.06093 0.07145 0.07514 0.09740 0.09809 0.10610 0.10667 0.10829 0.11282 0.11799 0.11848 0.11901 0.12165 0.12286 0.12907 0.13272 0.13781 0.14213 0.15774 0.16088 0.16601 0.18326 0.18513 0.19065 0.19371 0.20156 0.20982 0.21472 0.22309 0.23173 0.23348 0.23654 0.23752 0.24164 0.24666 0.25455 0.25555 0.27213 0.28354 0.28808 0.30047 0.31016 0.31351 0.31937 0.32082 0.32424 0.33000 0.33182 0.33255 0.33570 0.33597 0.33749 0.34381 0.35353 0.35776 0.35860 0.36076 0.36504 0.36920 0.37128 0.37822 0.38785 0.38888 0.39634 0.39922 0.42323 0.43201 0.44504 0.45669 0.46458 0.47040 0.48288 0.49582 0.50569 0.51264 0.58802 0.76003 Angle between quadratic step and forces= 76.73 degrees. 1 2 0.00068214 0.00000026 0.00000014 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 3.31857 2.55079 2.58012 2.54866 2.67830 2.70809 2.64601 2.63593 2.62682 2.40137 2.64217 2.45963 2.62400 2.86754 2.06795 2.07517 2.88764 2.06432 2.07803 2.66066 2.64739 2.89182 2.07087 2.07118 2.63538 2.84657 2.62487 2.04673 2.62374 2.04257 2.57130 2.03149 2.06455 2.06735 2.06450 2.03435 2.63034 2.04575 2.03820 1.99021 2.19654 2.23368 1.85296 2.14499 1.84452 2.05752 2.03277 2.19233 1.89937 1.93880 1.95099 1.89174 1.90038 1.88136 1.99421 1.82038 1.90517 1.92550 1.92618 1.88719 2.12617 2.08801 2.06600 1.97929 1.91928 1.86790 1.92270 1.92254 1.84676 2.10592 2.08988 2.08722 2.11398 2.06936 2.09984 2.08789 2.09655 2.09874 1.84050 2.11249 2.33002 1.93894 1.93929 1.94360 1.88515 1.87804 1.87601 1.95066 2.12499 2.20643 1.85730 1.86881 1.96126 1.85909 1.94481 1.96569 2.08597 2.10189 2.09532 2.08609 2.09055 2.10655 1.93612 2.11515 2.23191 -2.80921 -0.72786 1.37440 -1.13085 3.04866 1.03506 0.09828 -3.00936 -3.04482 0.13073 3.13451 0.01065 -0.00585 -3.12971 -3.13672 0.05241 0.00360 -3.09045 3.13601 -0.04297 1.63973 -1.58650 0.00021 3.09156 -0.00415 3.13270 -1.12394 3.04874 1.00663 2.05456 -0.05594 -2.09805 -0.97741 1.18399 -3.10110 1.06669 -3.05509 -1.05700 -3.13203 -0.97063 1.02747 3.06800 -0.09325 0.01001 3.13195 -3.07242 0.06597 -0.01255 3.12583 -3.08351 -0.98426 1.10654 1.04014 3.13939 -1.05299 -0.99066 1.10859 -3.08379 -0.00355 3.13479 -3.12552 0.01282 -3.12503 -1.04232 1.04572 -0.00288 2.07983 -2.11532 0.00855 -3.13553 -3.12978 0.00932 3.14057 -0.00069 0.00224 -3.13902 0.00628 -3.13017 3.12692 -0.00953 3.14017 -0.00176 0.00106 -3.14087 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00001 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 0.00001 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 -0.00004 -0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00006 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00008 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00006 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00016 -0.00017 -0.00014 -0.00017 -0.00016 -0.00012 0.00073 0.00078 0.00114 0.00118 0.00028 0.00033 -0.00006 -0.00000 -0.00029 -0.00032 0.00005 0.00002 0.00033 0.00028 -0.00026 -0.00017 -0.00003 0.00001 -0.00001 -0.00003 -0.00071 -0.00067 -0.00070 -0.00066 -0.00063 -0.00065 0.00000 0.00003 0.00004 0.00001 0.00004 0.00005 -0.00003 0.00000 0.00001 0.00020 0.00031 0.00011 0.00021 -0.00017 -0.00015 -0.00008 -0.00006 0.00009 0.00008 0.00010 0.00006 0.00005 0.00007 0.00005 0.00005 0.00007 -0.00005 0.00002 -0.00016 -0.00008 -0.00035 -0.00030 -0.00035 -0.00025 -0.00020 -0.00024 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00010 -0.00011 0.00004 0.00006 -0.00002 -0.00000 0.00006 0.00006 0.00008 0.00009 -0.00000 -0.00004 -0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00000 -0.00006 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00008 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00006 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00016 -0.00017 -0.00014 -0.00017 -0.00016 -0.00012 0.00073 0.00078 0.00114 0.00118 0.00028 0.00033 -0.00006 -0.00000 -0.00029 -0.00032 0.00005 0.00002 0.00033 0.00028 -0.00026 -0.00017 -0.00003 0.00001 -0.00001 -0.00003 -0.00071 -0.00067 -0.00070 -0.00066 -0.00063 -0.00065 0.00000 0.00003 0.00004 0.00001 0.00004 0.00005 -0.00003 0.00000 0.00001 0.00020 0.00031 0.00011 0.00021 -0.00017 -0.00015 -0.00008 -0.00006 0.00009 0.00008 0.00010 0.00006 0.00005 0.00007 0.00005 0.00005 0.00007 -0.00005 0.00002 -0.00016 -0.00008 -0.00035 -0.00030 -0.00035 -0.00025 -0.00020 -0.00024 -0.00001 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00010 -0.00011 0.00004 0.00006 -0.00002 -0.00000 0.00006 0.00006 0.00008 0.00009 3.31857 2.55076 2.58012 2.54866 2.67826 2.70807 2.64601 2.63592 2.62676 2.40136 2.64210 2.45962 2.62398 2.86756 2.06795 2.07517 2.88765 2.06432 2.07802 2.66069 2.64741 2.89181 2.07086 2.07118 2.63541 2.84649 2.62486 2.04673 2.62371 2.04257 2.57133 2.03149 2.06455 2.06734 2.06448 2.03436 2.63034 2.04575 2.03820 1.99023 2.19657 2.23365 1.85296 2.14507 1.84454 2.05754 2.03273 2.19236 1.89936 1.93878 1.95101 1.89175 1.90036 1.88138 1.99426 1.82038 1.90515 1.92547 1.92619 1.88717 2.12616 2.08803 2.06599 1.97929 1.91929 1.86789 1.92272 1.92252 1.84676 2.10591 2.08987 2.08724 2.11399 2.06934 2.09985 2.08788 2.09653 2.09877 1.84050 2.11248 2.33002 1.93895 1.93927 1.94362 1.88515 1.87801 1.87603 1.95066 2.12496 2.20646 1.85731 1.86881 1.96129 1.85906 1.94483 1.96567 2.08597 2.10191 2.09531 2.08609 2.09052 2.10657 1.93609 2.11517 2.23191 -2.80937 -0.72803 1.37426 -1.13102 3.04850 1.03493 0.09901 -3.00859 -3.04368 0.13190 3.13478 0.01098 -0.00591 -3.12971 -3.13701 0.05209 0.00366 -3.09043 3.13634 -0.04269 1.63947 -1.58666 0.00018 3.09157 -0.00416 3.13267 -1.12465 3.04807 1.00593 2.05390 -0.05656 -2.09871 -0.97741 1.18402 -3.10106 1.06670 -3.05505 -1.05695 -3.13206 -0.97063 1.02747 3.06820 -0.09294 0.01012 3.13216 -3.07259 0.06582 -0.01263 3.12578 -3.08342 -0.98418 1.10664 1.04020 3.13944 -1.05292 -0.99060 1.10863 -3.08373 -0.00360 3.13481 -3.12567 0.01274 -3.12538 -1.04262 1.04537 -0.00313 2.07963 -2.11556 0.00855 -3.13557 -3.12981 0.00927 3.14054 -0.00072 0.00214 -3.13913 0.00631 -3.13011 3.12690 -0.00953 3.14022 -0.00170 0.00114 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.003261 0.000682 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.084200e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2133.1963802462 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 -0.0411528129 0.000000 5.181524 0.000000 6.079002 2.174353 0.000000 6.108839 2.170265 2.174907 0.000000 7.383804 6.370579 4.500196 5.776439 0.000000 8.122379 5.740282 3.883739 4.254667 2.944759 0.000000 5.950891 4.233263 2.983549 2.918784 3.394963 2.289080 0.000000 10.341818 7.646431 5.690353 6.085220 4.230193 2.228914 4.499369 0.000000 6.770457 4.789595 3.025323 3.628680 2.387328 1.400209 1.270750 3.581077 0.000000 6.678650 4.991552 3.083706 4.453278 1.417295 2.481380 2.482551 4.230151 1.517439 0.000000 7.408884 6.959387 5.221087 6.757203 1.433058 4.359041 4.553762 5.509773 3.678675 2.390940 0.000000 4.555055 3.673509 2.975341 2.989448 3.859303 3.609064 1.398175 5.837075 2.345166 2.914838 4.677968 0.000000 8.150458 7.143237 5.338307 7.193272 2.487596 5.033252 5.455163 5.917432 4.468784 3.006619 1.528075 5.594604 0.000000 4.021450 2.374636 2.374037 2.377220 4.788371 4.511263 2.452171 6.698509 3.280042 3.610727 5.440079 1.407958 6.078340 0.000000 4.020253 4.786057 4.280558 4.302786 4.105592 4.453427 2.419626 6.611692 3.224366 3.578716 4.702111 1.400941 5.854231 2.412396 0.000000 2.722996 2.708955 3.441618 3.456769 5.713567 5.844260 3.721799 8.048332 4.549960 4.656510 6.105837 2.435112 6.729438 1.394582 2.785081 0.000000 8.746667 6.153863 4.567276 4.297864 4.289239 1.394872 2.813746 2.264840 2.488800 3.813214 5.717406 4.207730 6.424677 5.064545 5.070727 6.422430 0.000000 9.523443 7.942517 5.937939 7.748192 3.008576 5.022677 6.045504 5.309812 4.876310 3.622908 2.556274 6.490696 1.530286 7.036780 6.900103 7.872053 6.337320 0.000000 9.250811 6.787700 4.751594 5.446615 2.978224 1.390052 3.610307 1.301578 2.507666 2.948038 4.277555 4.844349 4.724078 5.711616 5.600431 7.016354 2.226581 4.310670 0.000000 5.225146 1.349822 1.365340 1.348692 5.234817 4.440937 2.897245 6.428316 3.477208 3.864429 5.989202 2.521043 6.341944 1.506339 3.796339 2.507685 4.878157 7.082989 5.555763 0.000000 2.729364 4.963451 4.952774 4.982266 5.149294 5.795338 3.697503 7.971283 4.505939 4.627447 5.453290 2.429733 6.523129 2.788442 1.389022 2.416247 6.423425 7.745127 6.921166 4.294672 0.000000 1.756113 4.097215 4.605710 4.632181 5.860298 6.375624 4.195024 8.599162 5.037526 5.077478 6.105054 2.798946 6.928095 2.405616 2.402486 1.388422 6.994100 8.190629 7.531643 3.783263 1.391917 0.000000 10.064935 7.297662 5.584407 5.469792 4.869723 2.192832 4.114574 1.388562 3.553643 4.628111 6.263506 5.512272 6.835991 6.359044 6.334044 7.729479 1.360676 6.442856 2.144603 6.066770 7.704582 8.309361 0.000000 5.680258 4.456870 2.860460 4.313827 2.078984 3.380137 2.603242 5.286310 2.132560 1.094309 2.548343 2.463027 3.172006 2.958461 3.016778 3.790108 4.604718 4.160485 4.020340 3.456721 3.832321 4.154779 5.566765 0.000000 7.319643 4.930576 2.837251 4.521873 2.090401 2.737260 3.170764 4.139744 2.141759 1.098135 2.834152 3.670660 2.876924 4.066283 4.530469 5.138748 4.040859 3.227194 2.909976 3.932933 5.509666 5.763369 4.680076 1.771403 0.000000 8.106671 7.984598 6.239203 7.657869 2.005075 4.854258 5.235370 5.735774 4.359060 3.274656 1.092391 5.434461 2.165144 6.336738 5.279680 6.986315 6.144903 2.821142 4.615660 6.964727 6.038034 6.846493 6.561979 3.534188 3.765973 0.000000 6.456504 6.615040 5.142189 6.625079 2.072964 4.844250 4.499383 6.299712 3.890203 2.646491 1.099645 4.294761 2.171081 4.977559 4.118500 5.428883 6.161921 3.503396 5.034214 5.729875 4.649009 5.275477 6.890779 2.338925 3.257961 1.774840 0.000000 7.646799 6.271892 4.541548 6.533352 2.821001 4.992343 5.190042 6.079293 4.291408 2.791360 2.163223 5.221784 1.095857 5.471405 5.653030 6.089245 6.366900 2.167660 4.854684 5.595378 6.249263 6.446245 6.887255 2.765828 2.442452 3.068980 2.478921 0.000000 8.379654 7.849596 6.194157 8.088885 3.388815 6.088348 6.363630 6.961764 5.456997 3.980087 2.125297 6.348731 1.096022 6.782457 6.450357 7.262244 7.480727 2.167665 5.784294 7.143456 6.948682 7.335065 7.899881 3.960265 3.917241 2.461283 2.454360 1.748340 0.000000 4.878898 5.753875 4.999486 5.017348 3.863050 4.288323 2.624454 6.294860 3.246740 3.680320 4.522853 2.141674 5.851970 3.390184 1.083082 3.868100 4.874489 6.801990 5.343123 4.659879 2.149659 3.387959 6.046768 3.355519 4.735201 4.897991 4.044251 5.849238 6.447035 0.000000 2.860747 2.342545 3.677345 3.687954 6.553957 6.626669 4.598616 8.783895 5.375281 5.414156 6.880636 3.413877 7.330326 2.150850 3.865960 1.080882 7.175159 8.468859 7.769329 2.706967 3.395211 2.146631 8.460041 4.537446 5.733888 7.816956 6.204651 6.575891 7.824875 4.948982 0.000000 8.293918 5.778426 4.522793 3.761818 4.890644 2.155827 2.593817 3.324990 2.777501 4.260211 6.296946 3.886087 7.090459 4.678295 4.757222 5.993460 1.075017 7.172845 3.247766 4.530918 6.052199 6.570268 2.240734 4.855634 4.591832 6.776515 6.582008 6.949943 8.122948 4.641289 6.729507 0.000000 10.143347 8.337386 6.380860 8.314745 4.031752 5.866346 6.893572 6.029386 5.735142 4.455763 3.501828 7.296864 2.176855 7.692733 7.780052 8.483057 7.150586 1.092512 5.111243 7.606197 8.557733 8.880755 7.197373 4.910772 3.874399 3.801451 4.329885 2.516216 2.498573 7.767334 8.976593 7.993942 0.000000 10.123050 8.855206 6.836225 8.527322 3.302666 5.405497 6.559065 5.456094 5.380715 4.241759 2.798501 7.060600 2.178230 7.759730 7.325457 8.596727 6.668829 1.093997 4.569170 7.919575 8.201299 8.792223 6.658787 4.834230 4.038524 2.622327 3.810374 3.082053 2.542202 7.073712 9.270281 7.550994 1.769046 0.000000 9.534180 7.486669 5.380754 7.074753 2.755581 4.164127 5.452824 4.306809 4.221114 3.174753 2.855036 6.087228 2.180169 6.653800 6.659380 7.638429 5.420763 1.092485 3.350710 6.558999 7.638333 8.077845 5.450960 3.929832 2.639805 3.235704 3.847020 2.524797 3.082350 6.566028 8.244078 6.301024 1.763247 1.763132 0.000000 9.287488 7.037269 4.914488 5.982647 2.414799 2.160137 4.065771 2.125265 2.825041 2.679403 3.513304 5.115687 3.798422 5.950575 5.776735 7.168980 3.252877 3.258616 1.076530 5.862477 7.020095 7.628283 3.196103 3.766285 2.529380 3.818106 4.402239 4.043472 4.837500 5.524427 7.911041 4.225424 4.081801 3.499020 2.320012 0.000000 2.867038 6.015477 6.005338 6.038507 5.669704 6.555057 4.567886 8.663690 5.314037 5.375018 5.833259 3.410529 6.996932 3.870996 2.150471 3.394905 7.181300 8.264196 7.621805 5.377203 1.082566 2.149101 8.424499 4.604768 6.320432 6.266223 4.960526 6.841914 7.307309 2.483974 4.286110 6.826072 9.106844 8.617038 8.249543 7.676195 0.000000 10.925806 8.046602 6.453490 6.108427 5.930867 3.248881 5.007094 2.154667 4.576472 5.700764 7.320451 6.398841 7.883707 7.213009 7.211483 8.581125 2.194751 7.416256 3.165314 6.858361 8.575671 9.176969 1.078570 6.622814 5.730749 7.574122 7.955566 7.942467 8.945115 6.902243 9.286960 2.763845 8.135952 7.588462 6.406806 4.178885 9.282662 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118073 0.1471537 0.1237018 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021635219 -1580.19021635229 -0.000000000101 -1580.19021635 2 1.574897752392e+03 -7.982199743025e+03 2.693956546848e+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. 11759 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.58% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.03D+02 6.80D+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= 6.14D+01 1.84D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 7.54D-01 8.43D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 5.06D-03 5.79D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.44D-05 3.12D-04. 107 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.47D-08 1.36D-05. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.67D-11 5.08D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.01D-14 2.56D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.89D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 731 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.542 30.291 198.148 -0.736 -0.884 168.306 406.129 37.958 286.357 5.777 -9.914 272.135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86739.300S Sat Dec 11 03:03:17 2021 5.92294559e-01 1.52352234e+00 -1.32700935e-01 3.00541581e+02 3.02907288e+01 1.98147892e+02 -7.35578568e-01 -8.83840646e-01 1.68306189e+02 -3.3353 -1.9917 -0.0007 0.0004 0.0008 3.7027 15.4867 26.1324 34.3234 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 15.4608 26.1176 34.3208 42.9251 45.2948 49.0697 56.9428 86.0171 111.5431 126.9232 136.8241 151.1003 169.5588 190.2226 223.4513 243.4422 256.2861 265.9664 287.4011 308.1091 347.7998 359.3805 366.8798 378.1954 438.7247 476.5378 490.8102 507.7259 527.0421 549.9843 590.0378 614.3887 616.3265 656.1547 658.5140 665.6766 690.8334 728.8638 760.5750 763.4857 778.0022 796.4559 826.9927 852.0508 858.6662 866.8684 892.0993 911.1072 911.4348 913.9925 966.8115 976.3308 995.8994 1022.2227 1039.5222 1061.8805 1076.2113 1087.8999 1093.4944 1117.7568 1120.8126 1125.2965 1139.4241 1148.1447 1172.0054 1184.5886 1236.1527 1261.4641 1267.6673 1294.5031 1295.6199 1302.4612 1306.5142 1322.4642 1325.6600 1341.9703 1377.4277 1404.2852 1418.4835 1425.8453 1436.5823 1443.2779 1488.8622 1492.9198 1503.0196 1503.6095 1505.0075 1513.3154 1517.1050 1564.8162 1595.8855 1637.9549 1735.2086 2981.0021 2997.9031 3021.4099 3029.2014 3044.8921 3055.2033 3081.7591 3093.6052 3099.7436 3186.9432 3202.7114 3218.9169 3243.5919 3276.5461 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-0.000001827 -0.000000438 0.000005502 -0.000003060 -0.000002803 0.000002007 -0.000001924 -0.000001282 -0.000002282 0.000000654 0.000000512 -0.000000814 0.000000400 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 11-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 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/CONF205/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 CONF205 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 2133.1963802462 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 -0.0411528129 0.000000 5.181524 0.000000 6.079002 2.174353 0.000000 6.108839 2.170265 2.174907 0.000000 7.383804 6.370579 4.500196 5.776439 0.000000 8.122379 5.740282 3.883739 4.254667 2.944759 0.000000 5.950891 4.233263 2.983549 2.918784 3.394963 2.289080 0.000000 10.341818 7.646431 5.690353 6.085220 4.230193 2.228914 4.499369 0.000000 6.770457 4.789595 3.025323 3.628680 2.387328 1.400209 1.270750 3.581077 0.000000 6.678650 4.991552 3.083706 4.453278 1.417295 2.481380 2.482551 4.230151 1.517439 0.000000 7.408884 6.959387 5.221087 6.757203 1.433058 4.359041 4.553762 5.509773 3.678675 2.390940 0.000000 4.555055 3.673509 2.975341 2.989448 3.859303 3.609064 1.398175 5.837075 2.345166 2.914838 4.677968 0.000000 8.150458 7.143237 5.338307 7.193272 2.487596 5.033252 5.455163 5.917432 4.468784 3.006619 1.528075 5.594604 0.000000 4.021450 2.374636 2.374037 2.377220 4.788371 4.511263 2.452171 6.698509 3.280042 3.610727 5.440079 1.407958 6.078340 0.000000 4.020253 4.786057 4.280558 4.302786 4.105592 4.453427 2.419626 6.611692 3.224366 3.578716 4.702111 1.400941 5.854231 2.412396 0.000000 2.722996 2.708955 3.441618 3.456769 5.713567 5.844260 3.721799 8.048332 4.549960 4.656510 6.105837 2.435112 6.729438 1.394582 2.785081 0.000000 8.746667 6.153863 4.567276 4.297864 4.289239 1.394872 2.813746 2.264840 2.488800 3.813214 5.717406 4.207730 6.424677 5.064545 5.070727 6.422430 0.000000 9.523443 7.942517 5.937939 7.748192 3.008576 5.022677 6.045504 5.309812 4.876310 3.622908 2.556274 6.490696 1.530286 7.036780 6.900103 7.872053 6.337320 0.000000 9.250811 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5.286310 2.132560 1.094309 2.548343 2.463027 3.172006 2.958461 3.016778 3.790108 4.604718 4.160485 4.020340 3.456721 3.832321 4.154779 5.566765 0.000000 7.319643 4.930576 2.837251 4.521873 2.090401 2.737260 3.170764 4.139744 2.141759 1.098135 2.834152 3.670660 2.876924 4.066283 4.530469 5.138748 4.040859 3.227194 2.909976 3.932933 5.509666 5.763369 4.680076 1.771403 0.000000 8.106671 7.984598 6.239203 7.657869 2.005075 4.854258 5.235370 5.735774 4.359060 3.274656 1.092391 5.434461 2.165144 6.336738 5.279680 6.986315 6.144903 2.821142 4.615660 6.964727 6.038034 6.846493 6.561979 3.534188 3.765973 0.000000 6.456504 6.615040 5.142189 6.625079 2.072964 4.844250 4.499383 6.299712 3.890203 2.646491 1.099645 4.294761 2.171081 4.977559 4.118500 5.428883 6.161921 3.503396 5.034214 5.729875 4.649009 5.275477 6.890779 2.338925 3.257961 1.774840 0.000000 7.646799 6.271892 4.541548 6.533352 2.821001 4.992343 5.190042 6.079293 4.291408 2.791360 2.163223 5.221784 1.095857 5.471405 5.653030 6.089245 6.366900 2.167660 4.854684 5.595378 6.249263 6.446245 6.887255 2.765828 2.442452 3.068980 2.478921 0.000000 8.379654 7.849596 6.194157 8.088885 3.388815 6.088348 6.363630 6.961764 5.456997 3.980087 2.125297 6.348731 1.096022 6.782457 6.450357 7.262244 7.480727 2.167665 5.784294 7.143456 6.948682 7.335065 7.899881 3.960265 3.917241 2.461283 2.454360 1.748340 0.000000 4.878898 5.753875 4.999486 5.017348 3.863050 4.288323 2.624454 6.294860 3.246740 3.680320 4.522853 2.141674 5.851970 3.390184 1.083082 3.868100 4.874489 6.801990 5.343123 4.659879 2.149659 3.387959 6.046768 3.355519 4.735201 4.897991 4.044251 5.849238 6.447035 0.000000 2.860747 2.342545 3.677345 3.687954 6.553957 6.626669 4.598616 8.783895 5.375281 5.414156 6.880636 3.413877 7.330326 2.150850 3.865960 1.080882 7.175159 8.468859 7.769329 2.706967 3.395211 2.146631 8.460041 4.537446 5.733888 7.816956 6.204651 6.575891 7.824875 4.948982 0.000000 8.293918 5.778426 4.522793 3.761818 4.890644 2.155827 2.593817 3.324990 2.777501 4.260211 6.296946 3.886087 7.090459 4.678295 4.757222 5.993460 1.075017 7.172845 3.247766 4.530918 6.052199 6.570268 2.240734 4.855634 4.591832 6.776515 6.582008 6.949943 8.122948 4.641289 6.729507 0.000000 10.143347 8.337386 6.380860 8.314745 4.031752 5.866346 6.893572 6.029386 5.735142 4.455763 3.501828 7.296864 2.176855 7.692733 7.780052 8.483057 7.150586 1.092512 5.111243 7.606197 8.557733 8.880755 7.197373 4.910772 3.874399 3.801451 4.329885 2.516216 2.498573 7.767334 8.976593 7.993942 0.000000 10.123050 8.855206 6.836225 8.527322 3.302666 5.405497 6.559065 5.456094 5.380715 4.241759 2.798501 7.060600 2.178230 7.759730 7.325457 8.596727 6.668829 1.093997 4.569170 7.919575 8.201299 8.792223 6.658787 4.834230 4.038524 2.622327 3.810374 3.082053 2.542202 7.073712 9.270281 7.550994 1.769046 0.000000 9.534180 7.486669 5.380754 7.074753 2.755581 4.164127 5.452824 4.306809 4.221114 3.174753 2.855036 6.087228 2.180169 6.653800 6.659380 7.638429 5.420763 1.092485 3.350710 6.558999 7.638333 8.077845 5.450960 3.929832 2.639805 3.235704 3.847020 2.524797 3.082350 6.566028 8.244078 6.301024 1.763247 1.763132 0.000000 9.287488 7.037269 4.914488 5.982647 2.414799 2.160137 4.065771 2.125265 2.825041 2.679403 3.513304 5.115687 3.798422 5.950575 5.776735 7.168980 3.252877 3.258616 1.076530 5.862477 7.020095 7.628283 3.196103 3.766285 2.529380 3.818106 4.402239 4.043472 4.837500 5.524427 7.911041 4.225424 4.081801 3.499020 2.320012 0.000000 2.867038 6.015477 6.005338 6.038507 5.669704 6.555057 4.567886 8.663690 5.314037 5.375018 5.833259 3.410529 6.996932 3.870996 2.150471 3.394905 7.181300 8.264196 7.621805 5.377203 1.082566 2.149101 8.424499 4.604768 6.320432 6.266223 4.960526 6.841914 7.307309 2.483974 4.286110 6.826072 9.106844 8.617038 8.249543 7.676195 0.000000 10.925806 8.046602 6.453490 6.108427 5.930867 3.248881 5.007094 2.154667 4.576472 5.700764 7.320451 6.398841 7.883707 7.213009 7.211483 8.581125 2.194751 7.416256 3.165314 6.858361 8.575671 9.176969 1.078570 6.622814 5.730749 7.574122 7.955566 7.942467 8.945115 6.902243 9.286960 2.763845 8.135952 7.588462 6.406806 4.178885 9.282662 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118073 0.1471537 0.1237018 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021635223 -1580.19021635244 -0.000000000209 -1580.19021635 2 1.574897752225e+03 -7.982199741953e+03 2.693956545943e+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. PT1370.900S Sat Dec 11 03:04:18 2021 GINC-DEPAZ22 PAULAPLA 11-Dec-2021 0 Wavefunction triflumizole_E CONF205 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902164 RMSD=5.990e-10 Dipole=-0.5642106,1.5380788,0.0743147 Quadrupole=-13.1949075,8.7662024,4.4287051,5.6261332,-4.1815708,-2.5862902 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0713259845 1.5309763692 0.4999220741 0 -2.1452842786 -1.5963517063 -2.4166329455 0 -0.1180730333 -0.8999733914 -2.0515551849 0 -0.8772370433 -2.648241693 -1.0039636535 0 2.300452936 1.9497762761 0.4547207218 0 2.6560009054 -0.9658146395 0.6657242106 0 0.3826048189 -0.8177927921 0.8885358075 0 4.8363858483 -1.4273246341 0.6971461426 0 1.451855272 -0.2816344257 0.4595319841 0 1.53943571 1.0263354847 -0.3047752403 0 2.1062724656 3.3178716814 0.0749014113 0 -0.875115955 -0.2240499928 0.7453483092 0 2.5808948537 3.6503461228 -1.3390320957 0 -1.7198956057 -0.5270168348 -0.3395043945 0 -1.3610389495 0.6205861337 1.7518785072 0 -3.0039728966 0.0120445693 -0.4130981755 0 2.7866015705 -2.2450222776 1.2063157935 0 4.0508074409 3.3025578702 -1.584341066 0 3.9458521449 -0.5316180967 0.3828789115 0 -1.224428846 -1.4219796688 -1.445222517 0 -2.6383441127 1.161669457 1.6804463135 0 -3.4544548767 0.8524439387 0.596114455 0 4.1226555458 -2.5026833707 1.209295589 0 0.5235262575 1.397025852 -0.4721959806 0 1.9927552582 0.8346722868 -1.2864401709 0 2.6794299302 3.8862131797 0.8109691228 0 1.0443969373 3.5779889459 0.1931337066 0 1.9453487323 3.1456880287 -2.0754453183 0 2.4167688029 4.7236506766 -1.4885134231 0 -0.7191857872 0.8438278371 2.5952377538 0 -3.642949173 -0.2213523586 -1.2530629963 0 1.9229040742 -2.8123146999 1.502740568 0 4.3656019017 3.6086568265 -2.5847361393 0 4.7000800488 3.8005973334 -0.8582348252 0 4.225200142 2.2275789577 -1.4975606601 0 4.1396986782 0.4539259962 -0.0044763287 0 -3.0004404147 1.8175909963 2.4618571697 0 4.6238176716 -3.3973235285 1.5436142778 Gaussian 16 11-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/CONF205/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 CONF205 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 2133.1963802462 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 -0.0411528129 0.000000 5.181524 0.000000 6.079002 2.174353 0.000000 6.108839 2.170265 2.174907 0.000000 7.383804 6.370579 4.500196 5.776439 0.000000 8.122379 5.740282 3.883739 4.254667 2.944759 0.000000 5.950891 4.233263 2.983549 2.918784 3.394963 2.289080 0.000000 10.341818 7.646431 5.690353 6.085220 4.230193 2.228914 4.499369 0.000000 6.770457 4.789595 3.025323 3.628680 2.387328 1.400209 1.270750 3.581077 0.000000 6.678650 4.991552 3.083706 4.453278 1.417295 2.481380 2.482551 4.230151 1.517439 0.000000 7.408884 6.959387 5.221087 6.757203 1.433058 4.359041 4.553762 5.509773 3.678675 2.390940 0.000000 4.555055 3.673509 2.975341 2.989448 3.859303 3.609064 1.398175 5.837075 2.345166 2.914838 4.677968 0.000000 8.150458 7.143237 5.338307 7.193272 2.487596 5.033252 5.455163 5.917432 4.468784 3.006619 1.528075 5.594604 0.000000 4.021450 2.374636 2.374037 2.377220 4.788371 4.511263 2.452171 6.698509 3.280042 3.610727 5.440079 1.407958 6.078340 0.000000 4.020253 4.786057 4.280558 4.302786 4.105592 4.453427 2.419626 6.611692 3.224366 3.578716 4.702111 1.400941 5.854231 2.412396 0.000000 2.722996 2.708955 3.441618 3.456769 5.713567 5.844260 3.721799 8.048332 4.549960 4.656510 6.105837 2.435112 6.729438 1.394582 2.785081 0.000000 8.746667 6.153863 4.567276 4.297864 4.289239 1.394872 2.813746 2.264840 2.488800 3.813214 5.717406 4.207730 6.424677 5.064545 5.070727 6.422430 0.000000 9.523443 7.942517 5.937939 7.748192 3.008576 5.022677 6.045504 5.309812 4.876310 3.622908 2.556274 6.490696 1.530286 7.036780 6.900103 7.872053 6.337320 0.000000 9.250811 6.787700 4.751594 5.446615 2.978224 1.390052 3.610307 1.301578 2.507666 2.948038 4.277555 4.844349 4.724078 5.711616 5.600431 7.016354 2.226581 4.310670 0.000000 5.225146 1.349822 1.365340 1.348692 5.234817 4.440937 2.897245 6.428316 3.477208 3.864429 5.989202 2.521043 6.341944 1.506339 3.796339 2.507685 4.878157 7.082989 5.555763 0.000000 2.729364 4.963451 4.952774 4.982266 5.149294 5.795338 3.697503 7.971283 4.505939 4.627447 5.453290 2.429733 6.523129 2.788442 1.389022 2.416247 6.423425 7.745127 6.921166 4.294672 0.000000 1.756113 4.097215 4.605710 4.632181 5.860298 6.375624 4.195024 8.599162 5.037526 5.077478 6.105054 2.798946 6.928095 2.405616 2.402486 1.388422 6.994100 8.190629 7.531643 3.783263 1.391917 0.000000 10.064935 7.297662 5.584407 5.469792 4.869723 2.192832 4.114574 1.388562 3.553643 4.628111 6.263506 5.512272 6.835991 6.359044 6.334044 7.729479 1.360676 6.442856 2.144603 6.066770 7.704582 8.309361 0.000000 5.680258 4.456870 2.860460 4.313827 2.078984 3.380137 2.603242 5.286310 2.132560 1.094309 2.548343 2.463027 3.172006 2.958461 3.016778 3.790108 4.604718 4.160485 4.020340 3.456721 3.832321 4.154779 5.566765 0.000000 7.319643 4.930576 2.837251 4.521873 2.090401 2.737260 3.170764 4.139744 2.141759 1.098135 2.834152 3.670660 2.876924 4.066283 4.530469 5.138748 4.040859 3.227194 2.909976 3.932933 5.509666 5.763369 4.680076 1.771403 0.000000 8.106671 7.984598 6.239203 7.657869 2.005075 4.854258 5.235370 5.735774 4.359060 3.274656 1.092391 5.434461 2.165144 6.336738 5.279680 6.986315 6.144903 2.821142 4.615660 6.964727 6.038034 6.846493 6.561979 3.534188 3.765973 0.000000 6.456504 6.615040 5.142189 6.625079 2.072964 4.844250 4.499383 6.299712 3.890203 2.646491 1.099645 4.294761 2.171081 4.977559 4.118500 5.428883 6.161921 3.503396 5.034214 5.729875 4.649009 5.275477 6.890779 2.338925 3.257961 1.774840 0.000000 7.646799 6.271892 4.541548 6.533352 2.821001 4.992343 5.190042 6.079293 4.291408 2.791360 2.163223 5.221784 1.095857 5.471405 5.653030 6.089245 6.366900 2.167660 4.854684 5.595378 6.249263 6.446245 6.887255 2.765828 2.442452 3.068980 2.478921 0.000000 8.379654 7.849596 6.194157 8.088885 3.388815 6.088348 6.363630 6.961764 5.456997 3.980087 2.125297 6.348731 1.096022 6.782457 6.450357 7.262244 7.480727 2.167665 5.784294 7.143456 6.948682 7.335065 7.899881 3.960265 3.917241 2.461283 2.454360 1.748340 0.000000 4.878898 5.753875 4.999486 5.017348 3.863050 4.288323 2.624454 6.294860 3.246740 3.680320 4.522853 2.141674 5.851970 3.390184 1.083082 3.868100 4.874489 6.801990 5.343123 4.659879 2.149659 3.387959 6.046768 3.355519 4.735201 4.897991 4.044251 5.849238 6.447035 0.000000 2.860747 2.342545 3.677345 3.687954 6.553957 6.626669 4.598616 8.783895 5.375281 5.414156 6.880636 3.413877 7.330326 2.150850 3.865960 1.080882 7.175159 8.468859 7.769329 2.706967 3.395211 2.146631 8.460041 4.537446 5.733888 7.816956 6.204651 6.575891 7.824875 4.948982 0.000000 8.293918 5.778426 4.522793 3.761818 4.890644 2.155827 2.593817 3.324990 2.777501 4.260211 6.296946 3.886087 7.090459 4.678295 4.757222 5.993460 1.075017 7.172845 3.247766 4.530918 6.052199 6.570268 2.240734 4.855634 4.591832 6.776515 6.582008 6.949943 8.122948 4.641289 6.729507 0.000000 10.143347 8.337386 6.380860 8.314745 4.031752 5.866346 6.893572 6.029386 5.735142 4.455763 3.501828 7.296864 2.176855 7.692733 7.780052 8.483057 7.150586 1.092512 5.111243 7.606197 8.557733 8.880755 7.197373 4.910772 3.874399 3.801451 4.329885 2.516216 2.498573 7.767334 8.976593 7.993942 0.000000 10.123050 8.855206 6.836225 8.527322 3.302666 5.405497 6.559065 5.456094 5.380715 4.241759 2.798501 7.060600 2.178230 7.759730 7.325457 8.596727 6.668829 1.093997 4.569170 7.919575 8.201299 8.792223 6.658787 4.834230 4.038524 2.622327 3.810374 3.082053 2.542202 7.073712 9.270281 7.550994 1.769046 0.000000 9.534180 7.486669 5.380754 7.074753 2.755581 4.164127 5.452824 4.306809 4.221114 3.174753 2.855036 6.087228 2.180169 6.653800 6.659380 7.638429 5.420763 1.092485 3.350710 6.558999 7.638333 8.077845 5.450960 3.929832 2.639805 3.235704 3.847020 2.524797 3.082350 6.566028 8.244078 6.301024 1.763247 1.763132 0.000000 9.287488 7.037269 4.914488 5.982647 2.414799 2.160137 4.065771 2.125265 2.825041 2.679403 3.513304 5.115687 3.798422 5.950575 5.776735 7.168980 3.252877 3.258616 1.076530 5.862477 7.020095 7.628283 3.196103 3.766285 2.529380 3.818106 4.402239 4.043472 4.837500 5.524427 7.911041 4.225424 4.081801 3.499020 2.320012 0.000000 2.867038 6.015477 6.005338 6.038507 5.669704 6.555057 4.567886 8.663690 5.314037 5.375018 5.833259 3.410529 6.996932 3.870996 2.150471 3.394905 7.181300 8.264196 7.621805 5.377203 1.082566 2.149101 8.424499 4.604768 6.320432 6.266223 4.960526 6.841914 7.307309 2.483974 4.286110 6.826072 9.106844 8.617038 8.249543 7.676195 0.000000 10.925806 8.046602 6.453490 6.108427 5.930867 3.248881 5.007094 2.154667 4.576472 5.700764 7.320451 6.398841 7.883707 7.213009 7.211483 8.581125 2.194751 7.416256 3.165314 6.858361 8.575671 9.176969 1.078570 6.622814 5.730749 7.574122 7.955566 7.942467 8.945115 6.902243 9.286960 2.763845 8.135952 7.588462 6.406806 4.178885 9.282662 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118073 0.1471537 0.1237018 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= 1.01D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 4.76D-07 NBFU= 603 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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19021635223 -1580.19021635257 -0.000000000339 -1580.19021635 2 1.574897752225e+03 -7.982199741954e+03 2.693956545943e+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 4.1043 302.09 0.0035 0.000 88 90 0.62269 88 91 -0.19883 89 90 -0.21820 -1580.03938729 2 Singlet-A 4.2922 288.86 0.0486 0.000 88 90 0.22912 89 90 0.64647 89 91 -0.13622 3 Singlet-A 4.5953 269.81 0.0570 0.000 84 92 0.18853 88 90 0.17346 88 91 0.55626 88 92 -0.11876 89 91 -0.29687 4 Singlet-A 4.7219 262.57 0.0064 0.000 88 91 0.29091 89 90 0.12777 89 91 0.61634 5 Singlet-A 4.9977 248.08 0.0018 0.000 87 90 0.62336 87 91 -0.29396 6 Singlet-A 5.0454 245.74 0.0059 0.000 89 92 0.69778 7 Singlet-A 5.1448 240.99 0.4724 0.000 84 90 -0.13990 85 90 -0.10545 86 90 0.34257 88 91 0.11070 88 92 0.55878 8 Singlet-A 5.2135 237.82 0.0260 0.000 85 90 0.62565 85 91 -0.21355 86 90 -0.11398 88 92 0.18621 9 Singlet-A 5.3796 230.47 0.0197 0.000 84 90 0.14494 85 90 0.16711 86 90 0.55506 86 91 0.24191 88 92 -0.22563 10 Singlet-A 5.6156 220.78 0.1508 0.000 84 90 -0.21134 86 90 -0.11222 86 91 0.59204 86 92 0.12434 87 91 0.15807 PT37359S Sat Dec 11 03:30:26 2021 GINC-DEPAZ22 PAULAPLA 11-Dec-2021 0 Electronic spectrum triflumizole_E CONF205 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.1902164 RMSD=6.017e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0713259845 1.5309763692 0.4999220741 0 -2.1452842786 -1.5963517063 -2.4166329455 0 -0.1180730333 -0.8999733914 -2.0515551849 0 -0.8772370433 -2.648241693 -1.0039636535 0 2.300452936 1.9497762761 0.4547207218 0 2.6560009054 -0.9658146395 0.6657242106 0 0.3826048189 -0.8177927921 0.8885358075 0 4.8363858483 -1.4273246341 0.6971461426 0 1.451855272 -0.2816344257 0.4595319841 0 1.53943571 1.0263354847 -0.3047752403 0 2.1062724656 3.3178716814 0.0749014113 0 -0.875115955 -0.2240499928 0.7453483092 0 2.5808948537 3.6503461228 -1.3390320957 0 -1.7198956057 -0.5270168348 -0.3395043945 0 -1.3610389495 0.6205861337 1.7518785072 0 -3.0039728966 0.0120445693 -0.4130981755 0 2.7866015705 -2.2450222776 1.2063157935 0 4.0508074409 3.3025578702 -1.584341066 0 3.9458521449 -0.5316180967 0.3828789115 0 -1.224428846 -1.4219796688 -1.445222517 0 -2.6383441127 1.161669457 1.6804463135 0 -3.4544548767 0.8524439387 0.596114455 0 4.1226555458 -2.5026833707 1.209295589 0 0.5235262575 1.397025852 -0.4721959806 0 1.9927552582 0.8346722868 -1.2864401709 0 2.6794299302 3.8862131797 0.8109691228 0 1.0443969373 3.5779889459 0.1931337066 0 1.9453487323 3.1456880287 -2.0754453183 0 2.4167688029 4.7236506766 -1.4885134231 0 -0.7191857872 0.8438278371 2.5952377538 0 -3.642949173 -0.2213523586 -1.2530629963 0 1.9229040742 -2.8123146999 1.502740568 0 4.3656019017 3.6086568265 -2.5847361393 0 4.7000800488 3.8005973334 -0.8582348252 0 4.225200142 2.2275789577 -1.4975606601 0 4.1396986782 0.4539259962 -0.0044763287 0 -3.0004404147 1.8175909963 2.4618571697 0 4.6238176716 -3.3973235285 1.5436142778 Gaussian 16 11-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/CONF205/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 CONF205 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 2133.1963802462 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 -0.0411528129 0.000000 5.181524 0.000000 6.079002 2.174353 0.000000 6.108839 2.170265 2.174907 0.000000 7.383804 6.370579 4.500196 5.776439 0.000000 8.122379 5.740282 3.883739 4.254667 2.944759 0.000000 5.950891 4.233263 2.983549 2.918784 3.394963 2.289080 0.000000 10.341818 7.646431 5.690353 6.085220 4.230193 2.228914 4.499369 0.000000 6.770457 4.789595 3.025323 3.628680 2.387328 1.400209 1.270750 3.581077 0.000000 6.678650 4.991552 3.083706 4.453278 1.417295 2.481380 2.482551 4.230151 1.517439 0.000000 7.408884 6.959387 5.221087 6.757203 1.433058 4.359041 4.553762 5.509773 3.678675 2.390940 0.000000 4.555055 3.673509 2.975341 2.989448 3.859303 3.609064 1.398175 5.837075 2.345166 2.914838 4.677968 0.000000 8.150458 7.143237 5.338307 7.193272 2.487596 5.033252 5.455163 5.917432 4.468784 3.006619 1.528075 5.594604 0.000000 4.021450 2.374636 2.374037 2.377220 4.788371 4.511263 2.452171 6.698509 3.280042 3.610727 5.440079 1.407958 6.078340 0.000000 4.020253 4.786057 4.280558 4.302786 4.105592 4.453427 2.419626 6.611692 3.224366 3.578716 4.702111 1.400941 5.854231 2.412396 0.000000 2.722996 2.708955 3.441618 3.456769 5.713567 5.844260 3.721799 8.048332 4.549960 4.656510 6.105837 2.435112 6.729438 1.394582 2.785081 0.000000 8.746667 6.153863 4.567276 4.297864 4.289239 1.394872 2.813746 2.264840 2.488800 3.813214 5.717406 4.207730 6.424677 5.064545 5.070727 6.422430 0.000000 9.523443 7.942517 5.937939 7.748192 3.008576 5.022677 6.045504 5.309812 4.876310 3.622908 2.556274 6.490696 1.530286 7.036780 6.900103 7.872053 6.337320 0.000000 9.250811 6.787700 4.751594 5.446615 2.978224 1.390052 3.610307 1.301578 2.507666 2.948038 4.277555 4.844349 4.724078 5.711616 5.600431 7.016354 2.226581 4.310670 0.000000 5.225146 1.349822 1.365340 1.348692 5.234817 4.440937 2.897245 6.428316 3.477208 3.864429 5.989202 2.521043 6.341944 1.506339 3.796339 2.507685 4.878157 7.082989 5.555763 0.000000 2.729364 4.963451 4.952774 4.982266 5.149294 5.795338 3.697503 7.971283 4.505939 4.627447 5.453290 2.429733 6.523129 2.788442 1.389022 2.416247 6.423425 7.745127 6.921166 4.294672 0.000000 1.756113 4.097215 4.605710 4.632181 5.860298 6.375624 4.195024 8.599162 5.037526 5.077478 6.105054 2.798946 6.928095 2.405616 2.402486 1.388422 6.994100 8.190629 7.531643 3.783263 1.391917 0.000000 10.064935 7.297662 5.584407 5.469792 4.869723 2.192832 4.114574 1.388562 3.553643 4.628111 6.263506 5.512272 6.835991 6.359044 6.334044 7.729479 1.360676 6.442856 2.144603 6.066770 7.704582 8.309361 0.000000 5.680258 4.456870 2.860460 4.313827 2.078984 3.380137 2.603242 5.286310 2.132560 1.094309 2.548343 2.463027 3.172006 2.958461 3.016778 3.790108 4.604718 4.160485 4.020340 3.456721 3.832321 4.154779 5.566765 0.000000 7.319643 4.930576 2.837251 4.521873 2.090401 2.737260 3.170764 4.139744 2.141759 1.098135 2.834152 3.670660 2.876924 4.066283 4.530469 5.138748 4.040859 3.227194 2.909976 3.932933 5.509666 5.763369 4.680076 1.771403 0.000000 8.106671 7.984598 6.239203 7.657869 2.005075 4.854258 5.235370 5.735774 4.359060 3.274656 1.092391 5.434461 2.165144 6.336738 5.279680 6.986315 6.144903 2.821142 4.615660 6.964727 6.038034 6.846493 6.561979 3.534188 3.765973 0.000000 6.456504 6.615040 5.142189 6.625079 2.072964 4.844250 4.499383 6.299712 3.890203 2.646491 1.099645 4.294761 2.171081 4.977559 4.118500 5.428883 6.161921 3.503396 5.034214 5.729875 4.649009 5.275477 6.890779 2.338925 3.257961 1.774840 0.000000 7.646799 6.271892 4.541548 6.533352 2.821001 4.992343 5.190042 6.079293 4.291408 2.791360 2.163223 5.221784 1.095857 5.471405 5.653030 6.089245 6.366900 2.167660 4.854684 5.595378 6.249263 6.446245 6.887255 2.765828 2.442452 3.068980 2.478921 0.000000 8.379654 7.849596 6.194157 8.088885 3.388815 6.088348 6.363630 6.961764 5.456997 3.980087 2.125297 6.348731 1.096022 6.782457 6.450357 7.262244 7.480727 2.167665 5.784294 7.143456 6.948682 7.335065 7.899881 3.960265 3.917241 2.461283 2.454360 1.748340 0.000000 4.878898 5.753875 4.999486 5.017348 3.863050 4.288323 2.624454 6.294860 3.246740 3.680320 4.522853 2.141674 5.851970 3.390184 1.083082 3.868100 4.874489 6.801990 5.343123 4.659879 2.149659 3.387959 6.046768 3.355519 4.735201 4.897991 4.044251 5.849238 6.447035 0.000000 2.860747 2.342545 3.677345 3.687954 6.553957 6.626669 4.598616 8.783895 5.375281 5.414156 6.880636 3.413877 7.330326 2.150850 3.865960 1.080882 7.175159 8.468859 7.769329 2.706967 3.395211 2.146631 8.460041 4.537446 5.733888 7.816956 6.204651 6.575891 7.824875 4.948982 0.000000 8.293918 5.778426 4.522793 3.761818 4.890644 2.155827 2.593817 3.324990 2.777501 4.260211 6.296946 3.886087 7.090459 4.678295 4.757222 5.993460 1.075017 7.172845 3.247766 4.530918 6.052199 6.570268 2.240734 4.855634 4.591832 6.776515 6.582008 6.949943 8.122948 4.641289 6.729507 0.000000 10.143347 8.337386 6.380860 8.314745 4.031752 5.866346 6.893572 6.029386 5.735142 4.455763 3.501828 7.296864 2.176855 7.692733 7.780052 8.483057 7.150586 1.092512 5.111243 7.606197 8.557733 8.880755 7.197373 4.910772 3.874399 3.801451 4.329885 2.516216 2.498573 7.767334 8.976593 7.993942 0.000000 10.123050 8.855206 6.836225 8.527322 3.302666 5.405497 6.559065 5.456094 5.380715 4.241759 2.798501 7.060600 2.178230 7.759730 7.325457 8.596727 6.668829 1.093997 4.569170 7.919575 8.201299 8.792223 6.658787 4.834230 4.038524 2.622327 3.810374 3.082053 2.542202 7.073712 9.270281 7.550994 1.769046 0.000000 9.534180 7.486669 5.380754 7.074753 2.755581 4.164127 5.452824 4.306809 4.221114 3.174753 2.855036 6.087228 2.180169 6.653800 6.659380 7.638429 5.420763 1.092485 3.350710 6.558999 7.638333 8.077845 5.450960 3.929832 2.639805 3.235704 3.847020 2.524797 3.082350 6.566028 8.244078 6.301024 1.763247 1.763132 0.000000 9.287488 7.037269 4.914488 5.982647 2.414799 2.160137 4.065771 2.125265 2.825041 2.679403 3.513304 5.115687 3.798422 5.950575 5.776735 7.168980 3.252877 3.258616 1.076530 5.862477 7.020095 7.628283 3.196103 3.766285 2.529380 3.818106 4.402239 4.043472 4.837500 5.524427 7.911041 4.225424 4.081801 3.499020 2.320012 0.000000 2.867038 6.015477 6.005338 6.038507 5.669704 6.555057 4.567886 8.663690 5.314037 5.375018 5.833259 3.410529 6.996932 3.870996 2.150471 3.394905 7.181300 8.264196 7.621805 5.377203 1.082566 2.149101 8.424499 4.604768 6.320432 6.266223 4.960526 6.841914 7.307309 2.483974 4.286110 6.826072 9.106844 8.617038 8.249543 7.676195 0.000000 10.925806 8.046602 6.453490 6.108427 5.930867 3.248881 5.007094 2.154667 4.576472 5.700764 7.320451 6.398841 7.883707 7.213009 7.211483 8.581125 2.194751 7.416256 3.165314 6.858361 8.575671 9.176969 1.078570 6.622814 5.730749 7.574122 7.955566 7.942467 8.945115 6.902243 9.286960 2.763845 8.135952 7.588462 6.406806 4.178885 9.282662 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118073 0.1471537 0.1237018 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= 1.18D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.71D-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 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.19440663508 -1580.23306888579 -0.038662250704 -1580.27170801613 -0.038639130344 -1580.27245040254 -0.000742386409 -1580.27251305104 -0.000062648498 -1580.27252040026 -0.000007349223 -1580.27252220259 -0.000001802327 -1580.27252227186 -0.000000069274 -1580.27252230030 -0.000000028442 -1580.27252230097 -0.000000000668 -1580.27252230129 -0.000000000323 -1580.27252230111 0.000000000181 -1580.27252230105 0.000000000065 -1580.27252230 13 1.574513105095e+03 -7.982399019245e+03 2.694458164416e+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. PT37420.100S Sat Dec 11 03:56:28 2021 GINC-DEPAZ22 PAULAPLA 11-Dec-2021 0 Single Point triflumizole_E CONF205 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2725223 RMSD=2.352e-09 Dipole=-0.4949964,1.4781091,0.0661744 Quadrupole=-13.0063332,8.5925697,4.4137634,5.7429901,-3.9894124,-2.4882642 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.0713259845 1.5309763692 0.4999220741 0 -2.1452842786 -1.5963517063 -2.4166329455 0 -0.1180730333 -0.8999733914 -2.0515551849 0 -0.8772370433 -2.648241693 -1.0039636535 0 2.300452936 1.9497762761 0.4547207218 0 2.6560009054 -0.9658146395 0.6657242106 0 0.3826048189 -0.8177927921 0.8885358075 0 4.8363858483 -1.4273246341 0.6971461426 0 1.451855272 -0.2816344257 0.4595319841 0 1.53943571 1.0263354847 -0.3047752403 0 2.1062724656 3.3178716814 0.0749014113 0 -0.875115955 -0.2240499928 0.7453483092 0 2.5808948537 3.6503461228 -1.3390320957 0 -1.7198956057 -0.5270168348 -0.3395043945 0 -1.3610389495 0.6205861337 1.7518785072 0 -3.0039728966 0.0120445693 -0.4130981755 0 2.7866015705 -2.2450222776 1.2063157935 0 4.0508074409 3.3025578702 -1.584341066 0 3.9458521449 -0.5316180967 0.3828789115 0 -1.224428846 -1.4219796688 -1.445222517 0 -2.6383441127 1.161669457 1.6804463135 0 -3.4544548767 0.8524439387 0.596114455 0 4.1226555458 -2.5026833707 1.209295589 0 0.5235262575 1.397025852 -0.4721959806 0 1.9927552582 0.8346722868 -1.2864401709 0 2.6794299302 3.8862131797 0.8109691228 0 1.0443969373 3.5779889459 0.1931337066 0 1.9453487323 3.1456880287 -2.0754453183 0 2.4167688029 4.7236506766 -1.4885134231 0 -0.7191857872 0.8438278371 2.5952377538 0 -3.642949173 -0.2213523586 -1.2530629963 0 1.9229040742 -2.8123146999 1.502740568 0 4.3656019017 3.6086568265 -2.5847361393 0 4.7000800488 3.8005973334 -0.8582348252 0 4.225200142 2.2275789577 -1.4975606601 0 4.1396986782 0.4539259962 -0.0044763287 0 -3.0004404147 1.8175909963 2.4618571697 0 4.6238176716 -3.3973235285 1.5436142778