Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF20 gas EM64L-G16RevC.01 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 420.8506 0 1 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837384/Gau-19433.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837384/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF20/opt-b3ly #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 triforine_RS CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7608 1.7675 1.777 1.7606 1.7765 1.7681 1.2045 1.2046 1.4514 1.4484 1.4331 1.4478 1.4511 1.4328 1.437 1.3568 1.0069 1.437 1.3564 1.0072 1.5167 1.0893 1.1001 1.099 1.0911 1.5166 1.091 1.0988 1.0894 1.1001 1.5493 1.0932 1.5494 1.0936 1.1025 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.3562 115.0318 118.1259 111.3154 118.2783 115.3371 121.7508 119.52 118.6658 121.581 119.597 118.6755 109.4039 110.5725 112.0171 108.0253 108.8545 107.8645 109.9241 112.0147 109.1127 109.5525 108.3724 107.7722 109.7735 109.1848 111.9801 108.3645 109.6656 107.784 109.4419 110.5342 112.0383 108.0552 108.7941 107.8733 116.115 110.6684 108.783 109.3975 106.5031 104.6737 116.026 110.5606 108.8576 109.2678 106.7305 104.7295 109.1524 109.03 109.2398 108.6952 109.7204 110.9745 108.9464 109.0566 109.2324 108.8059 110.9072 109.8613 125.056 123.2805 111.6635 124.9807 123.3332 111.6854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -58.4146 63.6266 -177.1276 163.7486 -74.2102 45.0355 58.2751 177.169 -62.4865 -165.3258 -46.432 73.9125 113.4774 -121.0541 -6.581 -21.3804 104.088 -141.4388 -58.489 -177.3457 62.309 164.4966 45.64 -74.7054 58.8456 177.5032 -63.2105 -162.787 -44.1294 75.1569 20.3065 -104.8184 140.6579 -115.0432 119.8319 5.3082 -91.9288 141.96 29.3524 85.1353 -40.9759 -153.5834 -0.2197 179.8502 -177.3082 2.7617 88.2386 -145.9788 -33.2527 -87.3022 38.4804 151.2065 0.8829 -179.4014 176.4635 -3.8207 57.3819 -66.1114 176.5492 177.8062 54.313 -63.0264 -65.3207 171.186 53.8466 -57.5982 -178.0165 65.1161 -176.7608 62.821 -54.0464 65.827 -54.5913 -171.4587 54.4719 174.0919 -65.7702 -176.3603 -56.7403 63.3975 -62.5621 57.0579 177.1958 -54.757 65.3345 -174.3407 176.373 -63.5355 56.7893 62.3431 -177.5654 -57.2406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 3016.8737900173 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.95D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 16 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00289 0.00559 0.00818 0.00852 0.00914 0.01187 0.01329 0.01403 0.01427 0.01577 0.01629 0.02139 0.02261 0.02277 0.03092 0.04345 0.04840 0.04868 0.05117 0.05505 0.05610 0.05824 0.05901 0.06028 0.06175 0.06326 0.06517 0.06621 0.07897 0.08063 0.08418 0.08679 0.08896 0.08929 0.08979 0.08981 0.09056 0.09087 0.09219 0.09685 0.10153 0.12612 0.15051 0.15713 0.15974 0.15994 0.16001 0.16386 0.17597 0.18122 0.19369 0.19761 0.19930 0.20470 0.21193 0.21635 0.21817 0.22019 0.22078 0.23606 0.24992 0.25221 0.26448 0.26739 0.27052 0.27831 0.28044 0.28485 0.29075 0.29123 0.29302 0.29510 0.29986 0.30424 0.33386 0.33428 0.33670 0.33733 0.33786 0.33981 0.34213 0.34437 0.34649 0.34694 0.34830 0.34881 0.34988 0.36005 0.36095 0.37436 0.38246 0.38748 0.40110 0.41210 0.43726 0.46473 0.46625 0.52860 0.53635 1.01678 1.02527 -1.71164762e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.38786 3.41032 3.42241 3.38784 3.42234 3.41044 2.29406 2.29409 2.77144 2.76298 2.72793 2.76295 2.77140 2.72783 2.74507 2.57633 1.90754 2.74516 2.57627 1.90753 2.87997 2.05936 2.08156 2.07797 2.06343 2.87998 2.06342 2.07795 2.05937 2.08157 2.95460 2.06342 2.95463 2.06345 2.08684 2.08683 1.94971 2.00320 2.05387 1.94971 2.05398 2.00337 2.11177 2.09014 2.07914 2.11160 2.09028 2.07925 1.91279 1.91526 1.94113 1.89587 1.90545 1.89267 1.91603 1.94173 1.89747 1.91878 1.89599 1.89300 1.91599 1.89751 1.94170 1.89598 1.91883 1.89300 1.91283 1.91523 1.94116 1.89581 1.90546 1.89269 2.01661 1.94091 1.89789 1.91222 1.85700 1.82765 2.01651 1.94095 1.89786 1.91221 1.85716 1.82761 1.90185 1.90600 1.90172 1.90199 1.91501 1.93694 1.90601 1.90182 1.90169 1.90198 1.93701 1.91500 2.17216 2.14933 1.96169 2.17207 2.14936 1.96175 -1.01590 1.11197 -3.08774 2.87169 -1.28362 0.79986 1.01406 3.09446 -1.09452 -2.89716 -0.81676 1.27744 1.97793 -2.11145 -0.10789 -0.37125 1.82255 -2.45707 -1.01416 -3.09462 1.09438 2.89666 0.81620 -1.27798 1.01601 3.08783 -1.11187 -2.87122 -0.79940 1.28408 0.37122 -1.82252 2.45715 -1.97831 2.11114 0.10762 -1.49344 2.58133 0.61468 1.57733 -0.63109 -2.59774 -0.01578 3.12739 -3.08699 0.05618 1.49152 -2.58329 -0.61661 -1.58045 0.62792 2.59461 0.01532 -3.12773 3.08772 -0.05533 0.99405 -1.14747 3.06679 3.08640 0.94489 -1.12404 -1.13598 3.00569 0.93677 -0.99406 -3.08638 1.13602 -3.06682 1.12405 -0.93675 1.14741 -0.94490 -3.00569 0.96454 3.04544 -1.13477 -3.06794 -0.98705 1.11593 -1.08225 0.99864 3.10162 -0.96459 1.13477 -3.04542 3.06801 -1.11581 0.98718 1.08216 -3.10167 -0.99867 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00006 -0.00010 -0.00009 -0.00005 -0.00008 -0.00007 -0.00004 -0.00008 -0.00006 3.38786 3.41029 3.42242 3.38785 3.42236 3.41037 2.29407 2.29409 2.77144 2.76298 2.72793 2.76296 2.77141 2.72784 2.74512 2.57631 1.90754 2.74519 2.57626 1.90753 2.87996 2.05936 2.08157 2.07797 2.06343 2.87997 2.06343 2.07795 2.05937 2.08158 2.95463 2.06342 2.95463 2.06344 2.08685 2.08684 1.94967 2.00320 2.05387 1.94969 2.05396 2.00334 2.11177 2.09014 2.07914 2.11162 2.09025 2.07923 1.91281 1.91526 1.94113 1.89586 1.90545 1.89266 1.91602 1.94174 1.89749 1.91880 1.89599 1.89297 1.91599 1.89751 1.94170 1.89597 1.91885 1.89298 1.91283 1.91525 1.94115 1.89582 1.90546 1.89266 2.01658 1.94095 1.89785 1.91224 1.85701 1.82765 2.01651 1.94095 1.89786 1.91219 1.85715 1.82763 1.90184 1.90599 1.90170 1.90199 1.91501 1.93697 1.90601 1.90184 1.90167 1.90200 1.93698 1.91500 2.17217 2.14933 1.96168 2.17209 2.14935 1.96174 -1.01595 1.11194 -3.08778 2.87168 -1.28361 0.79985 1.01411 3.09453 -1.09448 -2.89715 -0.81673 1.27745 1.97781 -2.11154 -0.10798 -0.37132 1.82252 -2.45711 -1.01415 -3.09461 1.09440 2.89677 0.81631 -1.27786 1.01598 3.08780 -1.11193 -2.87135 -0.79953 1.28393 0.37133 -1.82238 2.45726 -1.97810 2.11138 0.10783 -1.49345 2.58127 0.61461 1.57742 -0.63104 -2.59771 -0.01574 3.12739 -3.08705 0.05608 1.49176 -2.58307 -0.61637 -1.57995 0.62841 2.59511 0.01542 -3.12762 3.08756 -0.05548 0.99409 -1.14743 3.06685 3.08646 0.94494 -1.12397 -1.13594 3.00572 0.93682 -0.99408 -3.08643 1.13599 -3.06685 1.12399 -0.93678 1.14741 -0.94494 -3.00571 0.96451 3.04538 -1.13480 -3.06797 -0.98710 1.11590 -1.08226 0.99861 3.10161 -0.96466 1.13467 -3.04551 3.06797 -1.11590 0.98711 1.08211 -3.10175 -0.99874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000907 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.427027e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7928 1.8047 1.8111 1.7928 1.811 1.8047 1.214 1.214 1.4666 1.4621 1.4436 1.4621 1.4666 1.4435 1.4526 1.3633 1.0094 1.4527 1.3633 1.0094 1.524 1.0898 1.1015 1.0996 1.0919 1.524 1.0919 1.0996 1.0898 1.1015 1.5635 1.0919 1.5635 1.0919 1.1043 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.7099 114.7748 117.6783 111.7103 117.6844 114.7847 120.9953 119.7562 119.126 120.9856 119.7641 119.132 109.595 109.7361 111.2188 108.6252 109.1745 108.4419 109.7806 111.2531 108.7171 109.9378 108.6323 108.461 109.7784 108.7193 111.251 108.6315 109.9408 108.4609 109.5968 109.7347 111.2202 108.6221 109.1745 108.443 115.5434 111.206 108.7409 109.5623 106.3982 104.7165 115.5373 111.2082 108.7391 109.5617 106.4074 104.7141 108.9677 109.2055 108.9605 108.976 109.7222 110.9785 109.2065 108.966 108.9587 108.9752 110.9824 109.7216 124.4558 123.1477 112.3964 124.4507 123.1491 112.4002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -58.2069 63.7112 -176.9142 164.5358 -73.5462 45.8284 58.1015 177.2993 -62.7115 -165.995 -46.7972 73.1921 113.3272 -120.977 -6.1814 -21.2713 104.4245 -140.7799 -58.1072 -177.3086 62.7035 165.9664 46.765 -73.2229 58.2133 176.9197 -63.7056 -164.5088 -45.8023 73.5723 21.2692 -104.4228 140.7844 -113.3488 120.9592 6.1664 -85.5676 147.8993 35.2184 90.3745 -36.1585 -148.8395 -0.9041 179.1861 -176.8714 3.2188 85.4576 -148.0116 -35.329 -90.5533 35.9774 148.66 0.8776 -179.2057 176.9133 -3.17 56.9546 -65.745 175.7143 176.8379 54.1382 -64.4025 -65.0869 172.2135 53.6728 -56.9556 -176.8363 65.0889 -175.7161 64.4031 -53.6716 65.742 -54.1388 -172.2135 55.2643 174.4906 -65.0176 -175.7802 -56.5539 63.938 -62.0082 57.2181 177.71 -55.267 65.0173 -174.4898 175.7842 -63.9315 56.5614 62.0031 -177.7126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583462265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875167 0.000000 2.880738 2.880156 0.000000 7.939505 9.010288 7.618534 0.000000 7.651616 9.207521 8.374650 2.878689 0.000000 9.050076 10.796889 9.237304 2.873798 2.882267 0.000000 5.265937 4.380618 5.280848 6.427474 6.655503 8.738108 0.000000 6.342901 8.677269 6.652574 5.286663 5.280577 4.463051 8.611636 0.000000 2.985958 4.004368 3.157123 5.144540 5.381824 6.796292 3.506760 5.340522 0.000000 5.164034 6.799810 5.406244 2.986574 3.148536 4.005662 5.420811 3.450374 2.815941 0.000000 3.986690 3.001950 3.108969 6.449654 7.156750 8.678481 2.273582 7.607018 2.435484 4.933863 0.000000 6.511253 8.714977 7.234081 3.985318 3.106493 3.003538 7.661906 2.272535 4.945487 2.434115 7.261141 0.000000 4.253148 6.149515 5.234000 4.200256 3.451280 4.960517 5.071326 3.906665 2.430511 1.447823 4.752496 2.786299 0.000000 3.565571 4.927426 4.528687 4.782387 4.307754 6.162654 3.639845 5.240624 1.451449 2.419829 3.453616 4.285720 1.516683 0.000000 4.783744 6.166976 4.326068 3.545385 4.512388 4.928263 5.339134 3.599837 2.420806 1.451057 4.290133 3.467964 2.393553 2.828178 0.000000 4.191200 4.954583 3.446327 4.220055 5.198715 6.137889 4.008055 5.020104 1.448363 2.427926 2.789378 4.760705 2.840180 2.394907 1.516648 0.000000 2.701590 2.715207 2.743902 6.323050 6.577083 8.172008 2.814748 6.681913 1.433085 4.227723 1.436985 6.352190 3.728699 2.433242 3.748361 2.471526 0.000000 6.356897 8.184128 6.616587 2.701369 2.742471 2.718134 6.757361 2.809651 4.230412 1.432839 6.339750 1.437009 2.472817 3.746617 2.436820 3.726599 5.652149 0.000000 1.760802 1.767496 1.777007 7.534949 7.771388 9.156738 4.152830 6.920666 2.453844 5.154545 2.438037 7.022194 4.576899 3.539313 4.482837 3.424059 1.549288 6.501716 0.000000 7.562580 9.143741 7.781924 1.760601 1.776533 1.768115 6.979674 4.178123 5.143801 2.452128 6.976273 2.436180 3.430353 4.476911 3.530814 4.556339 6.481159 1.549379 7.558460 0.000000 5.052752 3.865731 4.460782 6.492124 7.141180 8.909750 1.204493 8.465122 3.290182 5.442261 1.356826 7.804135 5.272811 3.888704 5.039131 3.569401 2.440883 6.812644 3.636975 7.173981 0.000000 6.485753 8.901937 7.190136 5.064859 4.460895 3.918342 8.482182 1.204633 5.406380 3.256988 7.777353 1.356387 3.505507 4.979577 3.877977 5.252251 6.780877 2.438509 7.172574 3.652967 8.505437 0.000000 4.993026 6.911186 6.259468 4.311442 2.802690 4.723791 5.466193 4.319673 3.357811 2.095524 5.538785 2.689666 1.089327 2.123544 3.343988 3.813315 4.530966 2.670210 5.446409 3.279040 5.872887 3.623994 0.000000 3.746264 6.047437 4.986987 5.055962 4.294213 5.464143 5.757499 3.412989 2.713193 2.121477 5.137628 2.815388 1.100119 2.142198 2.699497 3.272582 3.940009 2.898321 4.418818 4.138959 5.861915 3.105179 1.769787 0.000000 5.782409 6.955700 4.925846 3.096096 4.728370 4.636775 5.899510 3.816439 3.353856 2.082367 4.850443 3.809334 3.333774 3.798939 1.090979 2.129103 4.571500 2.587066 5.324868 3.432161 5.513650 4.219060 4.161128 3.699989 0.000000 4.389069 6.082061 3.970811 4.484627 5.231877 5.422124 6.020058 3.024454 2.718159 2.122818 4.698633 3.521973 2.706278 3.272453 1.098767 2.151541 3.974645 2.857829 4.331337 4.219848 5.650794 3.536762 3.710887 2.547232 1.769119 0.000000 4.500230 5.408239 5.235261 4.390402 3.931836 6.066454 3.072311 5.934089 2.123765 2.717989 3.492447 4.681071 2.150306 1.099003 3.276821 2.711600 2.846742 3.967570 4.218364 4.316767 3.538523 5.590345 2.414388 3.050398 4.055762 3.982836 0.000000 3.123948 4.640691 4.748912 5.787124 4.919624 6.956571 3.820290 5.783396 2.081876 3.353047 3.798505 4.847121 2.129306 1.091077 3.797118 3.334324 2.586400 4.571533 3.445630 5.325361 4.213123 5.443594 2.449874 2.407326 4.819970 4.047953 1.769255 0.000000 4.288073 4.717788 2.784293 4.952345 6.224723 6.901756 4.422500 5.429053 2.095588 3.356231 2.710328 5.555357 3.813681 3.344856 2.123961 1.089409 2.672297 4.531981 3.266331 5.425956 3.702369 5.866161 4.836565 4.056288 2.448766 2.418252 3.715846 4.160675 0.000000 5.048936 5.447844 4.274384 3.703851 4.932583 6.019842 3.536921 5.713221 2.122191 2.707632 2.800775 5.131228 3.271674 2.702652 2.141374 1.100096 2.890996 3.928498 4.125516 4.384511 3.171200 5.835962 4.054821 3.970829 2.407436 3.050853 2.555295 3.703888 1.769934 0.000000 2.837765 2.800389 3.666048 6.719141 6.572893 8.492940 2.454416 7.219719 2.063440 4.638050 2.037789 6.635576 3.872445 2.419235 4.467821 3.295558 1.093228 6.047966 2.110339 6.768041 2.526025 7.155446 4.460430 4.137392 5.352313 4.746329 2.684332 2.188749 3.690461 3.551377 0.000000 6.742389 8.508386 6.612544 2.836407 3.665842 2.806490 7.316502 2.482569 4.643523 2.064414 6.636361 2.040987 3.293844 4.468257 2.425508 3.876154 6.053254 1.093564 6.788145 2.111410 7.208482 2.543665 3.685911 3.549656 2.194636 2.694850 4.746724 5.351812 4.467142 4.135337 6.607853 0.000000 4.333678 3.134418 2.715089 6.759862 7.781271 9.033251 3.146792 7.771448 2.967481 5.344392 1.006890 7.673771 5.343147 4.194680 4.453289 2.985215 2.122402 6.697929 2.638348 7.396674 2.040958 8.087592 6.224113 5.646449 4.869957 4.769000 4.316973 4.618164 2.525546 3.074204 2.923253 6.838402 0.000000 6.865630 9.097790 7.883029 4.323544 2.708657 3.104364 7.826431 3.146156 5.379217 2.981311 7.685381 1.007152 3.014788 4.474943 4.220223 5.364725 6.732803 2.123434 7.472472 2.623402 8.116050 2.040875 2.537392 3.131698 4.631263 4.361426 4.767100 4.899429 6.252944 5.647119 6.861897 2.920664 8.200837 0.000000 5.957313 4.438335 4.933413 6.909279 7.876526 9.496171 2.030695 9.206881 4.196503 6.204727 2.039836 8.616428 6.209270 4.896427 5.675885 4.202304 3.376010 7.524428 4.398238 7.804597 1.102504 9.319589 6.834150 6.818440 5.982448 6.315819 4.499839 5.295216 4.142777 3.687893 3.584705 7.821127 2.251721 8.976618 0.000000 6.928415 9.507959 7.949838 5.967215 4.934959 4.481746 9.215788 2.031542 6.181171 4.171912 8.599097 2.039916 4.150394 5.625007 4.894808 6.198253 7.505449 3.374885 7.823717 4.410964 9.318621 1.102756 4.069030 3.641051 5.304873 4.511251 6.258148 5.920666 6.838049 6.797852 7.777629 3.597484 8.962229 2.252465 10.187230 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386382 0.0913823 0.0818846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928154 0.000000 2.937711 2.943184 0.000000 8.083955 9.161690 7.751496 0.000000 7.752114 9.339304 8.490629 2.937686 0.000000 9.162719 10.940287 9.339882 2.928163 2.943184 0.000000 5.317766 4.535744 5.332025 6.270671 6.522034 8.613558 0.000000 6.267722 8.610760 6.520153 5.318221 5.331830 4.538257 8.355682 0.000000 3.033941 4.063231 3.197431 5.242488 5.462232 6.881172 3.407634 5.225261 0.000000 5.243011 6.881252 5.462540 3.033951 3.197508 4.063255 5.228555 3.405362 2.834108 0.000000 4.038168 3.044017 3.159116 6.546045 7.248994 8.778580 2.281477 7.495009 2.449980 4.950234 0.000000 6.547512 8.779384 7.250299 4.038185 3.159121 3.044144 7.497756 2.281409 4.950456 2.449887 7.279012 0.000000 4.317508 6.230209 5.291272 4.259690 3.486889 5.013904 4.918419 3.850354 2.446689 1.462091 4.776033 2.790817 0.000000 3.607910 4.990405 4.581977 4.873095 4.374870 6.247335 3.511856 5.162826 1.466585 2.440266 3.475588 4.301279 1.524013 0.000000 4.873455 6.247517 4.375185 3.607661 4.581926 4.990449 5.166336 3.509704 2.440310 1.466560 4.301366 3.475782 2.423815 2.859985 0.000000 4.259681 5.013801 3.486717 4.316857 5.290866 6.229974 3.853743 4.915858 1.462107 2.446639 2.790870 4.776142 2.866292 2.423844 1.524018 0.000000 2.734979 2.757849 2.784249 6.430799 6.667437 8.270599 2.808910 6.570027 1.443561 4.254201 1.452631 6.367876 3.753894 2.451346 3.774520 2.486451 0.000000 6.431744 8.270885 6.668132 2.734949 2.784289 2.757902 6.573135 2.808617 4.254244 1.443503 6.367573 1.452676 2.486469 3.774416 2.451411 3.753820 5.686143 0.000000 1.792779 1.804665 1.811063 7.662851 7.875736 9.265755 4.208436 6.814643 2.482187 5.207606 2.464879 7.048851 4.626454 3.574866 4.535929 3.459526 1.563507 6.556516 0.000000 7.663485 9.265411 7.875902 1.792767 1.811022 1.804726 6.817373 4.209107 5.207355 2.482185 7.047857 2.464918 3.459568 4.535636 3.574804 4.626084 6.556004 1.563521 7.650230 0.000000 5.116563 3.982507 4.521219 6.450547 7.121503 8.893649 1.213966 8.278667 3.246465 5.347913 1.363333 7.730121 5.208981 3.840372 4.946280 3.478309 2.451228 6.728913 3.691358 7.124013 0.000000 6.450232 8.893063 7.121692 5.116839 4.521177 3.983959 8.280073 1.213979 5.346619 3.245320 7.729033 1.363304 3.476542 4.944572 3.839604 5.207989 6.727808 2.451125 7.123554 3.691788 8.380094 0.000000 5.062760 7.000673 6.322509 4.342730 2.808188 4.759018 5.316110 4.296273 3.380267 2.097952 5.567704 2.702149 1.089766 2.138003 3.366007 3.838183 4.564393 2.672741 5.503949 3.283734 5.813731 3.622470 0.000000 3.823542 6.144926 5.042774 5.100210 4.309732 5.481165 5.643769 3.317930 2.729806 2.125286 5.170292 2.777460 1.101517 2.153764 2.720905 3.293455 3.972627 2.887673 4.477743 4.143604 5.822691 3.026917 1.777752 0.000000 5.879110 7.037601 4.985319 3.140403 4.789834 4.697592 5.703938 3.760559 3.375688 2.090678 4.859385 3.824772 3.358507 3.827213 1.091917 2.139675 4.599158 2.600769 5.383056 3.469353 5.403566 4.203931 4.173159 3.718994 0.000000 4.491129 6.180656 4.026345 4.530428 5.277851 5.446797 5.884159 2.883526 2.739560 2.128130 4.723942 3.492544 2.729610 3.301281 1.099603 2.162135 4.009476 2.847850 4.396663 4.237179 5.587494 3.452280 3.727657 2.564523 1.778150 0.000000 4.530530 5.446455 5.277709 4.490614 4.025594 6.180122 2.886047 5.880997 2.128187 2.739501 3.492073 4.723554 2.162101 1.099614 3.301330 2.729716 2.847582 4.009159 4.237016 4.396066 3.452929 5.585780 2.435853 3.064833 4.075110 4.004498 0.000000 3.140642 4.697638 4.789909 5.878830 4.985144 7.037536 3.761612 5.700089 2.090673 3.375657 3.824664 4.859369 2.139681 1.091918 3.827193 3.358516 2.600775 4.599125 3.469445 5.382870 4.204280 5.401709 2.479156 2.423080 4.847681 4.075025 1.778159 0.000000 4.342517 4.758987 2.807852 5.062082 6.322131 7.000492 4.299462 5.313728 2.097954 3.380204 2.702602 5.567913 3.838153 3.366030 2.137972 1.089773 2.672860 4.564367 3.283664 5.503621 3.624476 5.812920 4.860312 4.074674 2.479111 2.435857 3.727792 4.173150 0.000000 5.100124 5.480732 4.309255 3.822646 5.042114 6.144375 3.321890 5.641530 2.125321 2.729774 2.777082 5.170183 3.293518 2.721015 2.153772 1.101521 2.887422 3.972375 4.143307 4.477116 3.028713 5.821691 4.074795 3.988128 2.423068 3.064858 2.564729 3.719099 1.777774 0.000000 2.860438 2.839094 3.706795 6.817825 6.655485 8.589332 2.488109 7.119516 2.070993 4.660769 2.048901 6.655108 3.894270 2.430565 4.492013 3.307354 1.091917 6.080221 2.122317 6.837434 2.555194 7.111166 4.494588 4.172387 5.373986 4.780165 2.676605 2.205983 3.688682 3.541202 0.000000 6.818821 8.589789 6.656341 2.860321 3.706800 2.839115 7.122933 2.489044 4.660890 2.070930 6.655009 2.049068 3.307367 4.491975 2.430662 3.894263 6.080362 1.091929 6.838083 2.122304 7.112575 2.555743 3.688558 3.541391 2.205960 2.676960 4.779954 5.374005 4.494634 4.172177 6.632666 0.000000 4.377943 3.116206 2.760955 6.926806 7.930653 9.198362 3.162488 7.705324 3.019180 5.420547 1.009425 7.743198 5.412545 4.252264 4.526622 3.048664 2.141162 6.786944 2.643831 7.533168 2.053602 8.085305 6.294614 5.717526 4.950777 4.850367 4.356021 4.660686 2.582972 3.121600 2.924436 6.922862 0.000000 6.930725 9.201347 7.933710 4.377465 2.760927 3.114214 7.709513 3.162493 5.422706 3.020345 7.744860 1.009422 3.050862 4.528696 4.253492 5.414029 6.789240 2.141282 7.536280 2.643081 8.087828 2.053634 2.584894 3.124465 4.661254 4.357604 4.851818 4.953219 6.296100 5.718586 6.925120 2.924119 8.306252 0.000000 6.033769 4.552003 5.014822 6.869775 7.862544 9.489334 2.039430 9.036858 4.175287 6.125379 2.055584 8.555766 6.160433 4.864518 5.600390 4.134596 3.398123 7.453347 4.463038 7.763410 1.104306 9.209789 6.783271 6.793727 5.886849 6.271791 4.429604 5.294645 4.091134 3.568707 3.611217 7.738852 2.280285 8.957859 0.000000 6.870387 9.489603 7.863482 6.033993 5.014929 4.553048 9.038534 2.039453 6.124757 4.174607 8.555295 2.055602 4.133523 5.599349 4.864157 6.159945 7.452959 3.398104 7.763770 4.463382 9.210206 1.104304 4.089678 3.567775 5.294464 4.429414 6.270619 5.885705 6.782930 6.793149 7.738179 3.611545 8.956105 2.280396 10.092627 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343192 0.0899078 0.0807840 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= 618 616 616 617 618 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2981.2464927788 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0580623382 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2986.6339480526 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583890403 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2984.1013678519 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0582879006 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2984.8207503312 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583387029 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2985.2932700147 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583576923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2986.0961190690 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584174203 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2986.3622087624 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0584483088 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2986.8191579511 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0585004439 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2987.5492332673 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0585679597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.1912763959 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586131511 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.5061996448 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586259127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.5933485285 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586276484 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.7270844401 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586367932 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.7781210062 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586395041 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.7132525202 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586349256 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= 616 RedAO= T EigKep= 2.11D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 617 616 617 617 617 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.07944879346 -3518.97012683181 1.109321961647 -3520.47510233997 -1.504975508160 -3520.50729905800 -0.032196718029 -3520.52801765504 -0.020718597036 -3520.52882791961 -0.000810264572 -3520.52896994447 -0.000142024859 -3520.52897549701 -0.000005552545 -3520.52897636381 -0.000000866798 -3520.52897640473 -0.000000040920 -3520.52897641425 -0.000000009521 -3520.52897641471 -0.000000000456 -3520.52897641498 -0.000000000278 -3520.52897641481 0.000000000178 -3520.52897641494 -0.000000000138 -3520.52897641 15 3.511832668177e+03 -1.436745432355e+04 4.318277235172e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. 7.08145559e-02 -1.73690481e-02 3.14670302e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006655787 0.006599829 0.013703942 0.016539687 -0.004787824 0.003801337 -0.001396617 0.010545670 -0.013249613 0.007022093 -0.006232050 -0.014057940 0.001437842 -0.010703435 0.013230197 -0.016424777 0.004565557 -0.003514585 -0.004944577 -0.008807215 0.010633117 0.005615791 0.009040645 -0.010073381 -0.001041000 0.000949221 -0.000460754 0.000926380 -0.000839931 0.000485907 0.000734214 0.000535807 -0.004531372 -0.001055178 -0.000601571 0.004671082 -0.000111051 -0.001334598 0.008228692 -0.001004530 -0.004028290 0.007341969 0.000963629 0.004092235 -0.007368320 0.000162735 0.001315208 -0.008179108 0.001154540 -0.001613866 0.006513789 -0.001170659 0.001634368 -0.006515261 -0.001504031 -0.002812322 -0.000805744 0.001322376 0.002782204 0.000681174 0.004893319 0.001985378 -0.010384663 -0.005629202 -0.002207553 0.010069139 -0.001261646 -0.000271162 -0.000500797 -0.000470817 0.001961330 -0.000451858 -0.000831972 -0.000442271 -0.000617758 -0.000231353 0.001178562 0.001357112 0.000211313 -0.001189309 -0.001346655 0.000814028 0.000401414 0.000623990 0.001242767 0.000226635 0.000498953 0.000475146 -0.001982593 0.000449002 -0.000189015 -0.000280330 -0.000991773 0.000214602 0.000325453 0.001062221 0.000863294 0.001106734 -0.001726197 -0.000854919 -0.001089939 0.001441063 0.000804485 -0.001545739 -0.001443116 -0.000621107 0.001523748 0.001426209 0.016539687 0.005222263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.53434453359 -3520.53434631501 -0.000001781422 -3520.53434632237 -0.000000007358 -3520.53434633755 -0.000000015179 -3520.53434634204 -0.000000004494 -3520.53434634223 -0.000000000192 -3520.53434634253 -0.000000000295 -3520.53434634247 0.000000000054 -3520.53434634212 0.000000000356 -3520.53434634 9 3.511056518193e+03 -1.431070111482e+04 4.290455632691e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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) PT119726.300S Sat Nov 13 02:48:33 2021 3.36596273e-03 1.26812575e-04 1.22750623e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5343463 3.494E-9 5.368E-6 3.7832483,-15.5810861,11.7978379,0.2172802,-13.8122565,2.6161686 C01 [X(C10H14Cl6N4O2)] -0.0032647 0.0000101 -0.0014813 0.000000543 -0.000000034 -0.000003896 -0.000003098 -0.000000414 -0.000003315 0.000002512 0.000000839 -0.000003234 0.000000679 -0.000000826 0.000002631 0.000001582 -0.000000297 0.000007471 0.000008491 0.000001013 0.000005993 -0.000006275 -0.000004835 0.000007064 0.000003584 0.000004246 -0.000004886 -0.000009448 -0.000001721 0.000000878 0.000011487 -0.000013391 0.000001116 -0.000003707 -0.000003641 -0.000007677 -0.000010973 0.000000826 -0.000008138 0.000000325 -0.000001093 -0.000006669 0.000002995 0.000004561 -0.000006526 -0.000000073 -0.000000229 0.000003320 0.000000641 0.000003335 0.000009271 -0.000003260 -0.000016532 0.000005435 -0.000001410 0.000021538 -0.000000815 0.000011387 0.000008735 -0.000003385 -0.000018821 -0.000002079 -0.000001642 0.000005789 0.000002584 0.000001152 -0.000001208 0.000000977 -0.000001200 0.000000597 0.000002201 0.000003150 0.000000898 0.000005729 0.000001861 0.000000124 -0.000001427 -0.000002829 -0.000001481 0.000002250 -0.000002364 0.000001068 -0.000002178 0.000002527 0.000000016 -0.000000068 0.000002956 -0.000001584 -0.000004990 -0.000003342 -0.000000845 -0.000005740 -0.000001615 -0.000003310 0.000005192 0.000000763 0.000004337 -0.000003143 0.000001070 0.000003353 -0.000003360 -0.000001069 0.000007239 0.000002329 0.000006888 -0.000003193 -0.000003285 -0.000002259 0.000001036 0.000002931 0.000001314 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF20 gas EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triforine_RS CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/triforine_RS/gas/CONF20/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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7928 1.8047 1.8111 1.7928 1.811 1.8047 1.214 1.214 1.4666 1.4621 1.4436 1.4621 1.4666 1.4435 1.4526 1.3633 1.0094 1.4527 1.3633 1.0094 1.524 1.0898 1.1015 1.0996 1.0919 1.524 1.0919 1.0996 1.0898 1.1015 1.5635 1.0919 1.5635 1.0919 1.1043 1.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.7099 114.7748 117.6783 111.7103 117.6844 114.7847 120.9953 119.7562 119.126 120.9856 119.7641 119.132 109.595 109.7361 111.2188 108.6252 109.1745 108.4419 109.7806 111.2531 108.7171 109.9378 108.6323 108.461 109.7784 108.7193 111.251 108.6315 109.9408 108.4609 109.5968 109.7347 111.2202 108.6221 109.1745 108.443 115.5434 111.206 108.7409 109.5623 106.3982 104.7165 115.5373 111.2082 108.7391 109.5617 106.4074 104.7141 108.9677 109.2055 108.9605 108.976 109.7222 110.9785 109.2065 108.966 108.9587 108.9752 110.9824 109.7216 124.4558 123.1477 112.3964 124.4507 123.1491 112.4002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -58.2069 63.7112 -176.9142 164.5358 -73.5462 45.8284 58.1015 177.2993 -62.7115 -165.995 -46.7972 73.1921 113.3272 -120.977 -6.1814 -21.2713 104.4245 -140.7799 -58.1072 -177.3086 62.7035 165.9664 46.765 -73.2229 58.2133 176.9197 -63.7056 -164.5088 -45.8023 73.5723 21.2692 -104.4228 140.7844 -113.3488 120.9592 6.1664 -85.5676 147.8993 35.2184 90.3745 -36.1585 -148.8395 -0.9041 179.1861 -176.8714 3.2188 85.4576 -148.0116 -35.329 -90.5533 35.9774 148.66 0.8776 -179.2057 176.9133 -3.17 56.9546 -65.745 175.7143 176.8379 54.1382 -64.4025 -65.0869 172.2135 53.6728 -56.9556 -176.8363 65.0889 -175.7161 64.4031 -53.6716 65.742 -54.1388 -172.2135 55.2643 174.4906 -65.0176 -175.7802 -56.5539 63.938 -62.0082 57.2181 177.71 -55.267 65.0173 -174.4898 175.7842 -63.9315 56.5614 62.0031 -177.7126 -57.2197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00162 0.00325 0.00326 0.00517 0.00561 0.00578 0.00679 0.00710 0.00814 0.00885 0.01022 0.01375 0.01779 0.01781 0.02432 0.03978 0.04414 0.04528 0.04532 0.04816 0.05587 0.05674 0.05729 0.05842 0.05899 0.06168 0.06175 0.06482 0.07402 0.07652 0.07930 0.07985 0.08074 0.08115 0.08229 0.08461 0.08583 0.08635 0.08899 0.09083 0.09813 0.12032 0.12047 0.12131 0.14148 0.14148 0.15489 0.16372 0.16394 0.16673 0.16702 0.17200 0.17241 0.17843 0.18371 0.18601 0.18705 0.20220 0.20313 0.21190 0.21292 0.22529 0.22753 0.25103 0.25206 0.25513 0.26928 0.26936 0.27330 0.28545 0.28896 0.28902 0.29612 0.29987 0.30505 0.31041 0.31182 0.31720 0.31748 0.31999 0.32505 0.32662 0.33109 0.33696 0.33847 0.33891 0.34143 0.34588 0.34834 0.35266 0.35387 0.37810 0.37921 0.42777 0.43313 0.43461 0.43539 0.46622 0.46623 0.83455 0.83503 Angle between quadratic step and forces= 72.96 degrees. 1 2 0.00063645 0.00000039 0.00000032 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.38786 3.41032 3.42241 3.38784 3.42234 3.41044 2.29406 2.29409 2.77144 2.76298 2.72793 2.76295 2.77140 2.72783 2.74507 2.57633 1.90754 2.74516 2.57627 1.90753 2.87997 2.05936 2.08156 2.07797 2.06343 2.87998 2.06342 2.07795 2.05937 2.08157 2.95460 2.06342 2.95463 2.06345 2.08684 2.08683 1.94971 2.00320 2.05387 1.94971 2.05398 2.00337 2.11177 2.09014 2.07914 2.11160 2.09028 2.07925 1.91279 1.91526 1.94113 1.89587 1.90545 1.89267 1.91603 1.94173 1.89747 1.91878 1.89599 1.89300 1.91599 1.89751 1.94170 1.89598 1.91883 1.89300 1.91283 1.91523 1.94116 1.89581 1.90546 1.89269 2.01661 1.94091 1.89789 1.91222 1.85700 1.82765 2.01651 1.94095 1.89786 1.91221 1.85716 1.82761 1.90185 1.90600 1.90172 1.90199 1.91501 1.93694 1.90601 1.90182 1.90169 1.90198 1.93701 1.91500 2.17216 2.14933 1.96169 2.17207 2.14936 1.96175 -1.01590 1.11197 -3.08774 2.87169 -1.28362 0.79986 1.01406 3.09446 -1.09452 -2.89716 -0.81676 1.27744 1.97793 -2.11145 -0.10789 -0.37125 1.82255 -2.45707 -1.01416 -3.09462 1.09438 2.89666 0.81620 -1.27798 1.01601 3.08783 -1.11187 -2.87122 -0.79940 1.28408 0.37122 -1.82252 2.45715 -1.97831 2.11114 0.10762 -1.49344 2.58133 0.61468 1.57733 -0.63109 -2.59774 -0.01578 3.12739 -3.08699 0.05618 1.49152 -2.58329 -0.61661 -1.58045 0.62792 2.59461 0.01532 -3.12773 3.08772 -0.05533 0.99405 -1.14747 3.06679 3.08640 0.94489 -1.12404 -1.13598 3.00569 0.93677 -0.99406 -3.08638 1.13602 -3.06682 1.12405 -0.93675 1.14741 -0.94490 -3.00569 0.96454 3.04544 -1.13477 -3.06794 -0.98705 1.11593 -1.08225 0.99864 3.10162 -0.96459 1.13477 -3.04542 3.06801 -1.11581 0.98718 1.08216 -3.10167 -0.99867 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00013 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00009 0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00009 -0.00014 -0.00005 0.00004 0.00003 0.00012 -0.00009 -0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 0.00003 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00010 -0.00003 0.00009 -0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00005 -0.00007 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 0.00008 0.00012 0.00010 0.00010 0.00014 0.00012 -0.00009 -0.00011 -0.00017 -0.00008 -0.00011 -0.00016 0.00002 0.00004 0.00004 0.00040 0.00042 0.00042 -0.00005 -0.00005 -0.00007 -0.00039 -0.00040 -0.00041 0.00012 0.00008 0.00008 0.00046 0.00042 0.00043 0.00065 0.00066 0.00066 0.00093 0.00093 0.00093 0.00009 0.00002 -0.00018 -0.00026 0.00126 0.00130 0.00127 0.00219 0.00223 0.00220 0.00037 0.00033 -0.00055 -0.00060 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00002 0.00001 0.00003 -0.00004 -0.00009 -0.00005 -0.00003 -0.00008 -0.00005 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00005 -0.00003 0.00006 0.00004 0.00006 0.00005 0.00001 0.00001 -0.00004 -0.00008 -0.00008 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00013 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00009 0.00003 -0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00009 -0.00014 -0.00005 0.00004 0.00003 0.00012 -0.00009 -0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00000 0.00003 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 0.00010 -0.00003 0.00009 -0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00001 -0.00000 -0.00004 -0.00000 -0.00001 0.00005 -0.00002 0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00005 -0.00007 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 0.00008 0.00012 0.00010 0.00010 0.00014 0.00012 -0.00009 -0.00011 -0.00017 -0.00008 -0.00011 -0.00016 0.00002 0.00004 0.00004 0.00040 0.00042 0.00042 -0.00005 -0.00005 -0.00007 -0.00039 -0.00040 -0.00041 0.00012 0.00008 0.00008 0.00046 0.00042 0.00043 0.00065 0.00066 0.00066 0.00093 0.00093 0.00093 0.00009 0.00002 -0.00018 -0.00026 0.00126 0.00130 0.00127 0.00219 0.00223 0.00220 0.00037 0.00033 -0.00055 -0.00060 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00002 0.00001 0.00003 -0.00004 -0.00009 -0.00005 -0.00003 -0.00008 -0.00005 0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00000 -0.00003 -0.00005 -0.00003 0.00006 0.00004 0.00006 0.00005 0.00001 0.00001 -0.00004 -0.00008 -0.00008 0.00003 -0.00001 -0.00001 3.38786 3.41031 3.42240 3.38786 3.42240 3.41031 2.29408 2.29408 2.77142 2.76296 2.72792 2.76296 2.77142 2.72792 2.74511 2.57631 1.90754 2.74511 2.57631 1.90754 2.87997 2.05937 2.08159 2.07797 2.06343 2.87997 2.06343 2.07797 2.05937 2.08159 2.95467 2.06342 2.95467 2.06342 2.08684 2.08684 1.94967 2.00323 2.05389 1.94967 2.05389 2.00323 2.11171 2.09018 2.07917 2.11171 2.09018 2.07917 1.91283 1.91527 1.94115 1.89583 1.90544 1.89266 1.91600 1.94173 1.89750 1.91882 1.89597 1.89298 1.91600 1.89750 1.94173 1.89597 1.91882 1.89298 1.91283 1.91527 1.94115 1.89583 1.90544 1.89266 2.01659 1.94093 1.89785 1.91220 1.85709 1.82762 2.01659 1.94093 1.89785 1.91220 1.85709 1.82762 1.90185 1.90600 1.90168 1.90199 1.91500 1.93699 1.90600 1.90185 1.90168 1.90199 1.93699 1.91500 2.17213 2.14935 1.96170 2.17213 2.14935 1.96170 -1.01597 1.11194 -3.08778 2.87161 -1.28367 0.79980 1.01414 3.09458 -1.09442 -2.89706 -0.81662 1.27756 1.97785 -2.11156 -0.10805 -0.37134 1.82244 -2.45723 -1.01414 -3.09458 1.09442 2.89706 0.81662 -1.27756 1.01597 3.08778 -1.11194 -2.87161 -0.79980 1.28367 0.37133 -1.82245 2.45723 -1.97785 2.11156 0.10805 -1.49279 2.58199 0.61533 1.57826 -0.63015 -2.59681 -0.01569 3.12740 -3.08717 0.05592 1.49278 -2.58199 -0.61534 -1.57826 0.63015 2.59681 0.01569 -3.12740 3.08717 -0.05592 0.99410 -1.14742 3.06685 3.08647 0.94494 -1.12396 -1.13596 3.00570 0.93679 -0.99410 -3.08647 1.13596 -3.06685 1.12396 -0.93679 1.14742 -0.94494 -3.00570 0.96455 3.04541 -1.13477 -3.06797 -0.98710 1.11590 -1.08219 0.99868 3.10168 -0.96455 1.13477 -3.04541 3.06797 -1.11590 0.98710 1.08219 -3.10168 -0.99868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003850 0.000636 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.715083e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.7132525202 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586349256 0.000000 2.928154 0.000000 2.937711 2.943184 0.000000 8.083955 9.161690 7.751496 0.000000 7.752114 9.339304 8.490629 2.937686 0.000000 9.162719 10.940287 9.339882 2.928163 2.943184 0.000000 5.317766 4.535744 5.332025 6.270671 6.522034 8.613558 0.000000 6.267722 8.610760 6.520153 5.318221 5.331830 4.538257 8.355682 0.000000 3.033941 4.063231 3.197431 5.242488 5.462232 6.881172 3.407634 5.225261 0.000000 5.243011 6.881252 5.462540 3.033951 3.197508 4.063255 5.228555 3.405362 2.834108 0.000000 4.038168 3.044017 3.159116 6.546045 7.248994 8.778580 2.281477 7.495009 2.449980 4.950234 0.000000 6.547512 8.779384 7.250299 4.038185 3.159121 3.044144 7.497756 2.281409 4.950456 2.449887 7.279012 0.000000 4.317508 6.230209 5.291272 4.259690 3.486889 5.013904 4.918419 3.850354 2.446689 1.462091 4.776033 2.790817 0.000000 3.607910 4.990405 4.581977 4.873095 4.374870 6.247335 3.511856 5.162826 1.466585 2.440266 3.475588 4.301279 1.524013 0.000000 4.873455 6.247517 4.375185 3.607661 4.581926 4.990449 5.166336 3.509704 2.440310 1.466560 4.301366 3.475782 2.423815 2.859985 0.000000 4.259681 5.013801 3.486717 4.316857 5.290866 6.229974 3.853743 4.915858 1.462107 2.446639 2.790870 4.776142 2.866292 2.423844 1.524018 0.000000 2.734979 2.757849 2.784249 6.430799 6.667437 8.270599 2.808910 6.570027 1.443561 4.254201 1.452631 6.367876 3.753894 2.451346 3.774520 2.486451 0.000000 6.431744 8.270885 6.668132 2.734949 2.784289 2.757902 6.573135 2.808617 4.254244 1.443503 6.367573 1.452676 2.486469 3.774416 2.451411 3.753820 5.686143 0.000000 1.792779 1.804665 1.811063 7.662851 7.875736 9.265755 4.208436 6.814643 2.482187 5.207606 2.464879 7.048851 4.626454 3.574866 4.535929 3.459526 1.563507 6.556516 0.000000 7.663485 9.265411 7.875902 1.792767 1.811022 1.804726 6.817373 4.209107 5.207355 2.482185 7.047857 2.464918 3.459568 4.535636 3.574804 4.626084 6.556004 1.563521 7.650230 0.000000 5.116563 3.982507 4.521219 6.450547 7.121503 8.893649 1.213966 8.278667 3.246465 5.347913 1.363333 7.730121 5.208981 3.840372 4.946280 3.478309 2.451228 6.728913 3.691358 7.124013 0.000000 6.450232 8.893063 7.121692 5.116839 4.521177 3.983959 8.280073 1.213979 5.346619 3.245320 7.729033 1.363304 3.476542 4.944572 3.839604 5.207989 6.727808 2.451125 7.123554 3.691788 8.380094 0.000000 5.062760 7.000673 6.322509 4.342730 2.808188 4.759018 5.316110 4.296273 3.380267 2.097952 5.567704 2.702149 1.089766 2.138003 3.366007 3.838183 4.564393 2.672741 5.503949 3.283734 5.813731 3.622470 0.000000 3.823542 6.144926 5.042774 5.100210 4.309732 5.481165 5.643769 3.317930 2.729806 2.125286 5.170292 2.777460 1.101517 2.153764 2.720905 3.293455 3.972627 2.887673 4.477743 4.143604 5.822691 3.026917 1.777752 0.000000 5.879110 7.037601 4.985319 3.140403 4.789834 4.697592 5.703938 3.760559 3.375688 2.090678 4.859385 3.824772 3.358507 3.827213 1.091917 2.139675 4.599158 2.600769 5.383056 3.469353 5.403566 4.203931 4.173159 3.718994 0.000000 4.491129 6.180656 4.026345 4.530428 5.277851 5.446797 5.884159 2.883526 2.739560 2.128130 4.723942 3.492544 2.729610 3.301281 1.099603 2.162135 4.009476 2.847850 4.396663 4.237179 5.587494 3.452280 3.727657 2.564523 1.778150 0.000000 4.530530 5.446455 5.277709 4.490614 4.025594 6.180122 2.886047 5.880997 2.128187 2.739501 3.492073 4.723554 2.162101 1.099614 3.301330 2.729716 2.847582 4.009159 4.237016 4.396066 3.452929 5.585780 2.435853 3.064833 4.075110 4.004498 0.000000 3.140642 4.697638 4.789909 5.878830 4.985144 7.037536 3.761612 5.700089 2.090673 3.375657 3.824664 4.859369 2.139681 1.091918 3.827193 3.358516 2.600775 4.599125 3.469445 5.382870 4.204280 5.401709 2.479156 2.423080 4.847681 4.075025 1.778159 0.000000 4.342517 4.758987 2.807852 5.062082 6.322131 7.000492 4.299462 5.313728 2.097954 3.380204 2.702602 5.567913 3.838153 3.366030 2.137972 1.089773 2.672860 4.564367 3.283664 5.503621 3.624476 5.812920 4.860312 4.074674 2.479111 2.435857 3.727792 4.173150 0.000000 5.100124 5.480732 4.309255 3.822646 5.042114 6.144375 3.321890 5.641530 2.125321 2.729774 2.777082 5.170183 3.293518 2.721015 2.153772 1.101521 2.887422 3.972375 4.143307 4.477116 3.028713 5.821691 4.074795 3.988128 2.423068 3.064858 2.564729 3.719099 1.777774 0.000000 2.860438 2.839094 3.706795 6.817825 6.655485 8.589332 2.488109 7.119516 2.070993 4.660769 2.048901 6.655108 3.894270 2.430565 4.492013 3.307354 1.091917 6.080221 2.122317 6.837434 2.555194 7.111166 4.494588 4.172387 5.373986 4.780165 2.676605 2.205983 3.688682 3.541202 0.000000 6.818821 8.589789 6.656341 2.860321 3.706800 2.839115 7.122933 2.489044 4.660890 2.070930 6.655009 2.049068 3.307367 4.491975 2.430662 3.894263 6.080362 1.091929 6.838083 2.122304 7.112575 2.555743 3.688558 3.541391 2.205960 2.676960 4.779954 5.374005 4.494634 4.172177 6.632666 0.000000 4.377943 3.116206 2.760955 6.926806 7.930653 9.198362 3.162488 7.705324 3.019180 5.420547 1.009425 7.743198 5.412545 4.252264 4.526622 3.048664 2.141162 6.786944 2.643831 7.533168 2.053602 8.085305 6.294614 5.717526 4.950777 4.850367 4.356021 4.660686 2.582972 3.121600 2.924436 6.922862 0.000000 6.930725 9.201347 7.933710 4.377465 2.760927 3.114214 7.709513 3.162493 5.422706 3.020345 7.744860 1.009422 3.050862 4.528696 4.253492 5.414029 6.789240 2.141282 7.536280 2.643081 8.087828 2.053634 2.584894 3.124465 4.661254 4.357604 4.851818 4.953219 6.296100 5.718586 6.925120 2.924119 8.306252 0.000000 6.033769 4.552003 5.014822 6.869775 7.862544 9.489334 2.039430 9.036858 4.175287 6.125379 2.055584 8.555766 6.160433 4.864518 5.600390 4.134596 3.398123 7.453347 4.463038 7.763410 1.104306 9.209789 6.783271 6.793727 5.886849 6.271791 4.429604 5.294645 4.091134 3.568707 3.611217 7.738852 2.280285 8.957859 0.000000 6.870387 9.489603 7.863482 6.033993 5.014929 4.553048 9.038534 2.039453 6.124757 4.174607 8.555295 2.055602 4.133523 5.599349 4.864157 6.159945 7.452959 3.398104 7.763770 4.463382 9.210206 1.104304 4.089678 3.567775 5.294464 4.429414 6.270619 5.885705 6.782930 6.793149 7.738179 3.611545 8.956105 2.280396 10.092627 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343192 0.0899078 0.0807840 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= 616 RedAO= T EigKep= 2.11D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 617 616 617 617 617 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53434634222 -3520.53434634 1 3.511056518031e+03 -1.431070111835e+04 4.290455636384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.62% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.94D+02 2.51D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 3.33D+01 6.67D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 4.64D-01 6.14D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.99D-03 6.68D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 1.22D-05 3.50D-04. 107 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.69D-08 1.18D-05. 55 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.16D-11 5.14D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 6.28D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 6.16D-15 Solved reduced A of dimension 705 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.688 6.340 227.186 -5.253 -1.136 208.453 331.367 11.173 337.255 -14.698 9.100 360.723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91476.600S Sat Nov 13 04:24:04 2021 3.36578823e-03 1.27245209e-04 1.22834108e-03 2.61688311e+02 6.34007752e+00 2.27185940e+02 -5.25283809e+00 -1.13576384e+00 2.08453196e+02 -3.6252 -1.8257 -0.0015 0.0002 0.0026 4.9649 17.4236 19.9616 27.6356 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4236 19.9616 27.6316 35.8610 43.8334 47.8278 55.5680 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AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF20/opt-b #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 triforine_RS CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 638 A 616 A 616 1006 638 110 110 2988.7132525202 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586349256 0.000000 2.928154 0.000000 2.937711 2.943184 0.000000 8.083955 9.161690 7.751496 0.000000 7.752114 9.339304 8.490629 2.937686 0.000000 9.162719 10.940287 9.339882 2.928163 2.943184 0.000000 5.317766 4.535744 5.332025 6.270671 6.522034 8.613558 0.000000 6.267722 8.610760 6.520153 5.318221 5.331830 4.538257 8.355682 0.000000 3.033941 4.063231 3.197431 5.242488 5.462232 6.881172 3.407634 5.225261 0.000000 5.243011 6.881252 5.462540 3.033951 3.197508 4.063255 5.228555 3.405362 2.834108 0.000000 4.038168 3.044017 3.159116 6.546045 7.248994 8.778580 2.281477 7.495009 2.449980 4.950234 0.000000 6.547512 8.779384 7.250299 4.038185 3.159121 3.044144 7.497756 2.281409 4.950456 2.449887 7.279012 0.000000 4.317508 6.230209 5.291272 4.259690 3.486889 5.013904 4.918419 3.850354 2.446689 1.462091 4.776033 2.790817 0.000000 3.607910 4.990405 4.581977 4.873095 4.374870 6.247335 3.511856 5.162826 1.466585 2.440266 3.475588 4.301279 1.524013 0.000000 4.873455 6.247517 4.375185 3.607661 4.581926 4.990449 5.166336 3.509704 2.440310 1.466560 4.301366 3.475782 2.423815 2.859985 0.000000 4.259681 5.013801 3.486717 4.316857 5.290866 6.229974 3.853743 4.915858 1.462107 2.446639 2.790870 4.776142 2.866292 2.423844 1.524018 0.000000 2.734979 2.757849 2.784249 6.430799 6.667437 8.270599 2.808910 6.570027 1.443561 4.254201 1.452631 6.367876 3.753894 2.451346 3.774520 2.486451 0.000000 6.431744 8.270885 6.668132 2.734949 2.784289 2.757902 6.573135 2.808617 4.254244 1.443503 6.367573 1.452676 2.486469 3.774416 2.451411 3.753820 5.686143 0.000000 1.792779 1.804665 1.811063 7.662851 7.875736 9.265755 4.208436 6.814643 2.482187 5.207606 2.464879 7.048851 4.626454 3.574866 4.535929 3.459526 1.563507 6.556516 0.000000 7.663485 9.265411 7.875902 1.792767 1.811022 1.804726 6.817373 4.209107 5.207355 2.482185 7.047857 2.464918 3.459568 4.535636 3.574804 4.626084 6.556004 1.563521 7.650230 0.000000 5.116563 3.982507 4.521219 6.450547 7.121503 8.893649 1.213966 8.278667 3.246465 5.347913 1.363333 7.730121 5.208981 3.840372 4.946280 3.478309 2.451228 6.728913 3.691358 7.124013 0.000000 6.450232 8.893063 7.121692 5.116839 4.521177 3.983959 8.280073 1.213979 5.346619 3.245320 7.729033 1.363304 3.476542 4.944572 3.839604 5.207989 6.727808 2.451125 7.123554 3.691788 8.380094 0.000000 5.062760 7.000673 6.322509 4.342730 2.808188 4.759018 5.316110 4.296273 3.380267 2.097952 5.567704 2.702149 1.089766 2.138003 3.366007 3.838183 4.564393 2.672741 5.503949 3.283734 5.813731 3.622470 0.000000 3.823542 6.144926 5.042774 5.100210 4.309732 5.481165 5.643769 3.317930 2.729806 2.125286 5.170292 2.777460 1.101517 2.153764 2.720905 3.293455 3.972627 2.887673 4.477743 4.143604 5.822691 3.026917 1.777752 0.000000 5.879110 7.037601 4.985319 3.140403 4.789834 4.697592 5.703938 3.760559 3.375688 2.090678 4.859385 3.824772 3.358507 3.827213 1.091917 2.139675 4.599158 2.600769 5.383056 3.469353 5.403566 4.203931 4.173159 3.718994 0.000000 4.491129 6.180656 4.026345 4.530428 5.277851 5.446797 5.884159 2.883526 2.739560 2.128130 4.723942 3.492544 2.729610 3.301281 1.099603 2.162135 4.009476 2.847850 4.396663 4.237179 5.587494 3.452280 3.727657 2.564523 1.778150 0.000000 4.530530 5.446455 5.277709 4.490614 4.025594 6.180122 2.886047 5.880997 2.128187 2.739501 3.492073 4.723554 2.162101 1.099614 3.301330 2.729716 2.847582 4.009159 4.237016 4.396066 3.452929 5.585780 2.435853 3.064833 4.075110 4.004498 0.000000 3.140642 4.697638 4.789909 5.878830 4.985144 7.037536 3.761612 5.700089 2.090673 3.375657 3.824664 4.859369 2.139681 1.091918 3.827193 3.358516 2.600775 4.599125 3.469445 5.382870 4.204280 5.401709 2.479156 2.423080 4.847681 4.075025 1.778159 0.000000 4.342517 4.758987 2.807852 5.062082 6.322131 7.000492 4.299462 5.313728 2.097954 3.380204 2.702602 5.567913 3.838153 3.366030 2.137972 1.089773 2.672860 4.564367 3.283664 5.503621 3.624476 5.812920 4.860312 4.074674 2.479111 2.435857 3.727792 4.173150 0.000000 5.100124 5.480732 4.309255 3.822646 5.042114 6.144375 3.321890 5.641530 2.125321 2.729774 2.777082 5.170183 3.293518 2.721015 2.153772 1.101521 2.887422 3.972375 4.143307 4.477116 3.028713 5.821691 4.074795 3.988128 2.423068 3.064858 2.564729 3.719099 1.777774 0.000000 2.860438 2.839094 3.706795 6.817825 6.655485 8.589332 2.488109 7.119516 2.070993 4.660769 2.048901 6.655108 3.894270 2.430565 4.492013 3.307354 1.091917 6.080221 2.122317 6.837434 2.555194 7.111166 4.494588 4.172387 5.373986 4.780165 2.676605 2.205983 3.688682 3.541202 0.000000 6.818821 8.589789 6.656341 2.860321 3.706800 2.839115 7.122933 2.489044 4.660890 2.070930 6.655009 2.049068 3.307367 4.491975 2.430662 3.894263 6.080362 1.091929 6.838083 2.122304 7.112575 2.555743 3.688558 3.541391 2.205960 2.676960 4.779954 5.374005 4.494634 4.172177 6.632666 0.000000 4.377943 3.116206 2.760955 6.926806 7.930653 9.198362 3.162488 7.705324 3.019180 5.420547 1.009425 7.743198 5.412545 4.252264 4.526622 3.048664 2.141162 6.786944 2.643831 7.533168 2.053602 8.085305 6.294614 5.717526 4.950777 4.850367 4.356021 4.660686 2.582972 3.121600 2.924436 6.922862 0.000000 6.930725 9.201347 7.933710 4.377465 2.760927 3.114214 7.709513 3.162493 5.422706 3.020345 7.744860 1.009422 3.050862 4.528696 4.253492 5.414029 6.789240 2.141282 7.536280 2.643081 8.087828 2.053634 2.584894 3.124465 4.661254 4.357604 4.851818 4.953219 6.296100 5.718586 6.925120 2.924119 8.306252 0.000000 6.033769 4.552003 5.014822 6.869775 7.862544 9.489334 2.039430 9.036858 4.175287 6.125379 2.055584 8.555766 6.160433 4.864518 5.600390 4.134596 3.398123 7.453347 4.463038 7.763410 1.104306 9.209789 6.783271 6.793727 5.886849 6.271791 4.429604 5.294645 4.091134 3.568707 3.611217 7.738852 2.280285 8.957859 0.000000 6.870387 9.489603 7.863482 6.033993 5.014929 4.553048 9.038534 2.039453 6.124757 4.174607 8.555295 2.055602 4.133523 5.599349 4.864157 6.159945 7.452959 3.398104 7.763770 4.463382 9.210206 1.104304 4.089678 3.567775 5.294464 4.429414 6.270619 5.885705 6.782930 6.793149 7.738179 3.611545 8.956105 2.280396 10.092627 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343192 0.0899078 0.0807840 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= 616 RedAO= T EigKep= 2.11D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 617 616 617 617 617 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53434634221 -3520.53434634 1 3.511056518652e+03 -1.431070111758e+04 4.290455634995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. PT705.500S Sat Nov 13 04:25:02 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Wavefunction triforine_RS CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5343463 RMSD=4.513e-09 Dipole=-0.0032651,0.0000092,-0.0014805 Quadrupole=3.7832534,-15.5810909,11.7978375,0.2172818,-13.812258,2.6161694 PG=C01 [X(C10H14Cl6N4O2)] 0 2.6678630419 1.9668481136 2.3042282566 0 5.0916402048 0.7859699246 1.1618979683 0 3.2784767168 2.357348758 -0.542665981 0 -3.1732601987 -1.7209547907 -1.8947858132 0 -3.7841331728 -2.1121596751 0.9519298972 0 -5.5977351189 -0.5413010704 -0.7526478435 0 2.6403895072 -2.8917850252 0.1428468517 0 -3.1437635494 3.1368935683 0.2694489692 0 1.1505353824 0.162551682 0.394509226 0 -1.6569929788 0.0837884788 0.0153702563 0 3.1755929378 -0.799686304 -0.5932361221 0 -3.6824869959 1.04491088 1.0030771763 0 -1.0936485075 0.0671738237 1.3644729043 0 0.2913944425 -0.567831754 1.332213735 0 -0.797910008 0.8142363615 -0.9222967961 0 0.5871362448 0.1792290131 -0.9545864 0 2.5616676956 -0.1105944636 0.528540957 0 -3.0681788744 0.3562719875 -0.1188268265 0 3.362962539 1.1945658627 0.8432447806 0 -3.8688733432 -0.949214067 -0.4337750691 0 3.1471224963 -2.1597988232 -0.6824604901 0 -3.6525581352 2.4048846941 1.0934856692 0 -1.731622234 -0.5224606837 2.0224316566 0 -1.0151380651 1.0857895318 1.7762947411 0 -1.2346949708 0.74955384 -1.9209548015 0 -0.7175961213 1.8753803416 -0.6454392091 0 0.2110206861 -1.6290029391 1.0554348937 0 0.7281971323 -0.5030955233 2.3308611499 0 1.2250771944 0.7689497374 -1.6125124884 0 0.5086303179 -0.8393587256 -1.3664907806 0 2.7143084057 -0.7473014978 1.4023756228 0 -3.220970672 0.9929600715 -0.9926642641 0 3.5770706795 -0.2659547219 -1.3501273937 0 -4.0862185661 0.5109561548 1.7586069159 0 3.6419713236 -2.5319217867 -1.5968675201 0 -4.148150528 2.7768778347 2.0075412294 Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF20/opt-b #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 triforine_RS CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 638 A 616 A 616 1006 638 110 110 2988.7132525202 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586349256 0.000000 2.928154 0.000000 2.937711 2.943184 0.000000 8.083955 9.161690 7.751496 0.000000 7.752114 9.339304 8.490629 2.937686 0.000000 9.162719 10.940287 9.339882 2.928163 2.943184 0.000000 5.317766 4.535744 5.332025 6.270671 6.522034 8.613558 0.000000 6.267722 8.610760 6.520153 5.318221 5.331830 4.538257 8.355682 0.000000 3.033941 4.063231 3.197431 5.242488 5.462232 6.881172 3.407634 5.225261 0.000000 5.243011 6.881252 5.462540 3.033951 3.197508 4.063255 5.228555 3.405362 2.834108 0.000000 4.038168 3.044017 3.159116 6.546045 7.248994 8.778580 2.281477 7.495009 2.449980 4.950234 0.000000 6.547512 8.779384 7.250299 4.038185 3.159121 3.044144 7.497756 2.281409 4.950456 2.449887 7.279012 0.000000 4.317508 6.230209 5.291272 4.259690 3.486889 5.013904 4.918419 3.850354 2.446689 1.462091 4.776033 2.790817 0.000000 3.607910 4.990405 4.581977 4.873095 4.374870 6.247335 3.511856 5.162826 1.466585 2.440266 3.475588 4.301279 1.524013 0.000000 4.873455 6.247517 4.375185 3.607661 4.581926 4.990449 5.166336 3.509704 2.440310 1.466560 4.301366 3.475782 2.423815 2.859985 0.000000 4.259681 5.013801 3.486717 4.316857 5.290866 6.229974 3.853743 4.915858 1.462107 2.446639 2.790870 4.776142 2.866292 2.423844 1.524018 0.000000 2.734979 2.757849 2.784249 6.430799 6.667437 8.270599 2.808910 6.570027 1.443561 4.254201 1.452631 6.367876 3.753894 2.451346 3.774520 2.486451 0.000000 6.431744 8.270885 6.668132 2.734949 2.784289 2.757902 6.573135 2.808617 4.254244 1.443503 6.367573 1.452676 2.486469 3.774416 2.451411 3.753820 5.686143 0.000000 1.792779 1.804665 1.811063 7.662851 7.875736 9.265755 4.208436 6.814643 2.482187 5.207606 2.464879 7.048851 4.626454 3.574866 4.535929 3.459526 1.563507 6.556516 0.000000 7.663485 9.265411 7.875902 1.792767 1.811022 1.804726 6.817373 4.209107 5.207355 2.482185 7.047857 2.464918 3.459568 4.535636 3.574804 4.626084 6.556004 1.563521 7.650230 0.000000 5.116563 3.982507 4.521219 6.450547 7.121503 8.893649 1.213966 8.278667 3.246465 5.347913 1.363333 7.730121 5.208981 3.840372 4.946280 3.478309 2.451228 6.728913 3.691358 7.124013 0.000000 6.450232 8.893063 7.121692 5.116839 4.521177 3.983959 8.280073 1.213979 5.346619 3.245320 7.729033 1.363304 3.476542 4.944572 3.839604 5.207989 6.727808 2.451125 7.123554 3.691788 8.380094 0.000000 5.062760 7.000673 6.322509 4.342730 2.808188 4.759018 5.316110 4.296273 3.380267 2.097952 5.567704 2.702149 1.089766 2.138003 3.366007 3.838183 4.564393 2.672741 5.503949 3.283734 5.813731 3.622470 0.000000 3.823542 6.144926 5.042774 5.100210 4.309732 5.481165 5.643769 3.317930 2.729806 2.125286 5.170292 2.777460 1.101517 2.153764 2.720905 3.293455 3.972627 2.887673 4.477743 4.143604 5.822691 3.026917 1.777752 0.000000 5.879110 7.037601 4.985319 3.140403 4.789834 4.697592 5.703938 3.760559 3.375688 2.090678 4.859385 3.824772 3.358507 3.827213 1.091917 2.139675 4.599158 2.600769 5.383056 3.469353 5.403566 4.203931 4.173159 3.718994 0.000000 4.491129 6.180656 4.026345 4.530428 5.277851 5.446797 5.884159 2.883526 2.739560 2.128130 4.723942 3.492544 2.729610 3.301281 1.099603 2.162135 4.009476 2.847850 4.396663 4.237179 5.587494 3.452280 3.727657 2.564523 1.778150 0.000000 4.530530 5.446455 5.277709 4.490614 4.025594 6.180122 2.886047 5.880997 2.128187 2.739501 3.492073 4.723554 2.162101 1.099614 3.301330 2.729716 2.847582 4.009159 4.237016 4.396066 3.452929 5.585780 2.435853 3.064833 4.075110 4.004498 0.000000 3.140642 4.697638 4.789909 5.878830 4.985144 7.037536 3.761612 5.700089 2.090673 3.375657 3.824664 4.859369 2.139681 1.091918 3.827193 3.358516 2.600775 4.599125 3.469445 5.382870 4.204280 5.401709 2.479156 2.423080 4.847681 4.075025 1.778159 0.000000 4.342517 4.758987 2.807852 5.062082 6.322131 7.000492 4.299462 5.313728 2.097954 3.380204 2.702602 5.567913 3.838153 3.366030 2.137972 1.089773 2.672860 4.564367 3.283664 5.503621 3.624476 5.812920 4.860312 4.074674 2.479111 2.435857 3.727792 4.173150 0.000000 5.100124 5.480732 4.309255 3.822646 5.042114 6.144375 3.321890 5.641530 2.125321 2.729774 2.777082 5.170183 3.293518 2.721015 2.153772 1.101521 2.887422 3.972375 4.143307 4.477116 3.028713 5.821691 4.074795 3.988128 2.423068 3.064858 2.564729 3.719099 1.777774 0.000000 2.860438 2.839094 3.706795 6.817825 6.655485 8.589332 2.488109 7.119516 2.070993 4.660769 2.048901 6.655108 3.894270 2.430565 4.492013 3.307354 1.091917 6.080221 2.122317 6.837434 2.555194 7.111166 4.494588 4.172387 5.373986 4.780165 2.676605 2.205983 3.688682 3.541202 0.000000 6.818821 8.589789 6.656341 2.860321 3.706800 2.839115 7.122933 2.489044 4.660890 2.070930 6.655009 2.049068 3.307367 4.491975 2.430662 3.894263 6.080362 1.091929 6.838083 2.122304 7.112575 2.555743 3.688558 3.541391 2.205960 2.676960 4.779954 5.374005 4.494634 4.172177 6.632666 0.000000 4.377943 3.116206 2.760955 6.926806 7.930653 9.198362 3.162488 7.705324 3.019180 5.420547 1.009425 7.743198 5.412545 4.252264 4.526622 3.048664 2.141162 6.786944 2.643831 7.533168 2.053602 8.085305 6.294614 5.717526 4.950777 4.850367 4.356021 4.660686 2.582972 3.121600 2.924436 6.922862 0.000000 6.930725 9.201347 7.933710 4.377465 2.760927 3.114214 7.709513 3.162493 5.422706 3.020345 7.744860 1.009422 3.050862 4.528696 4.253492 5.414029 6.789240 2.141282 7.536280 2.643081 8.087828 2.053634 2.584894 3.124465 4.661254 4.357604 4.851818 4.953219 6.296100 5.718586 6.925120 2.924119 8.306252 0.000000 6.033769 4.552003 5.014822 6.869775 7.862544 9.489334 2.039430 9.036858 4.175287 6.125379 2.055584 8.555766 6.160433 4.864518 5.600390 4.134596 3.398123 7.453347 4.463038 7.763410 1.104306 9.209789 6.783271 6.793727 5.886849 6.271791 4.429604 5.294645 4.091134 3.568707 3.611217 7.738852 2.280285 8.957859 0.000000 6.870387 9.489603 7.863482 6.033993 5.014929 4.553048 9.038534 2.039453 6.124757 4.174607 8.555295 2.055602 4.133523 5.599349 4.864157 6.159945 7.452959 3.398104 7.763770 4.463382 9.210206 1.104304 4.089678 3.567775 5.294464 4.429414 6.270619 5.885705 6.782930 6.793149 7.738179 3.611545 8.956105 2.280396 10.092627 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343192 0.0899078 0.0807840 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= 616 RedAO= T EigKep= 2.11D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 617 616 617 617 617 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53434634221 -3520.53434634 1 3.511056518652e+03 -1.431070111758e+04 4.290455634995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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 4.2274 293.29 0.0004 0.000 109 112 -0.31319 110 111 0.62713 -3520.37899325 2 Singlet-A 4.2320 292.97 0.0391 0.000 109 111 -0.35183 110 112 0.60664 3 Singlet-A 4.5848 270.42 0.0068 0.000 109 111 0.60957 110 112 0.35632 4 Singlet-A 4.5989 269.59 0.0000 0.000 109 112 0.62964 110 111 0.31856 5 Singlet-A 5.1204 242.14 0.0136 0.000 109 114 0.29388 109 115 -0.14770 110 113 0.61625 6 Singlet-A 5.1284 241.76 0.0000 0.000 109 113 0.32003 109 116 -0.13491 110 114 0.60466 7 Singlet-A 5.1717 239.73 0.0000 0.000 109 113 -0.17934 109 116 -0.28279 110 114 0.10611 110 115 0.60367 8 Singlet-A 5.1980 238.52 0.0237 0.000 109 114 -0.21710 109 115 -0.34403 110 116 0.56495 9 Singlet-A 5.4886 225.89 0.0000 0.000 107 111 0.19018 107 114 0.20492 107 117 0.16211 108 112 0.20917 108 113 -0.17177 108 118 0.11855 108 120 -0.14187 109 113 0.41944 110 114 -0.25171 110 115 0.12719 10 Singlet-A 5.4897 225.85 0.0010 0.000 107 112 -0.22047 107 113 0.20738 107 118 -0.14358 107 120 0.16452 108 111 -0.21801 108 114 -0.23863 108 117 -0.18897 109 114 0.33784 110 113 -0.18708 110 116 0.12423 PT51969.200S Sat Nov 13 05:19:13 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Electronic spectrum triforine_RS CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5343463 RMSD=4.628e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 2.6678630419 1.9668481136 2.3042282566 0 5.0916402048 0.7859699246 1.1618979683 0 3.2784767168 2.357348758 -0.542665981 0 -3.1732601987 -1.7209547907 -1.8947858132 0 -3.7841331728 -2.1121596751 0.9519298972 0 -5.5977351189 -0.5413010704 -0.7526478435 0 2.6403895072 -2.8917850252 0.1428468517 0 -3.1437635494 3.1368935683 0.2694489692 0 1.1505353824 0.162551682 0.394509226 0 -1.6569929788 0.0837884788 0.0153702563 0 3.1755929378 -0.799686304 -0.5932361221 0 -3.6824869959 1.04491088 1.0030771763 0 -1.0936485075 0.0671738237 1.3644729043 0 0.2913944425 -0.567831754 1.332213735 0 -0.797910008 0.8142363615 -0.9222967961 0 0.5871362448 0.1792290131 -0.9545864 0 2.5616676956 -0.1105944636 0.528540957 0 -3.0681788744 0.3562719875 -0.1188268265 0 3.362962539 1.1945658627 0.8432447806 0 -3.8688733432 -0.949214067 -0.4337750691 0 3.1471224963 -2.1597988232 -0.6824604901 0 -3.6525581352 2.4048846941 1.0934856692 0 -1.731622234 -0.5224606837 2.0224316566 0 -1.0151380651 1.0857895318 1.7762947411 0 -1.2346949708 0.74955384 -1.9209548015 0 -0.7175961213 1.8753803416 -0.6454392091 0 0.2110206861 -1.6290029391 1.0554348937 0 0.7281971323 -0.5030955233 2.3308611499 0 1.2250771944 0.7689497374 -1.6125124884 0 0.5086303179 -0.8393587256 -1.3664907806 0 2.7143084057 -0.7473014978 1.4023756228 0 -3.220970672 0.9929600715 -0.9926642641 0 3.5770706795 -0.2659547219 -1.3501273937 0 -4.0862185661 0.5109561548 1.7586069159 0 3.6419713236 -2.5319217867 -1.5968675201 0 -4.148150528 2.7768778347 2.0075412294 Gaussian 16 13-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF20/opt-b #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 triforine_RS CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1164 A 1032 A 1032 1532 1164 110 110 2988.7132525202 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0586349256 0.000000 2.928154 0.000000 2.937711 2.943184 0.000000 8.083955 9.161690 7.751496 0.000000 7.752114 9.339304 8.490629 2.937686 0.000000 9.162719 10.940287 9.339882 2.928163 2.943184 0.000000 5.317766 4.535744 5.332025 6.270671 6.522034 8.613558 0.000000 6.267722 8.610760 6.520153 5.318221 5.331830 4.538257 8.355682 0.000000 3.033941 4.063231 3.197431 5.242488 5.462232 6.881172 3.407634 5.225261 0.000000 5.243011 6.881252 5.462540 3.033951 3.197508 4.063255 5.228555 3.405362 2.834108 0.000000 4.038168 3.044017 3.159116 6.546045 7.248994 8.778580 2.281477 7.495009 2.449980 4.950234 0.000000 6.547512 8.779384 7.250299 4.038185 3.159121 3.044144 7.497756 2.281409 4.950456 2.449887 7.279012 0.000000 4.317508 6.230209 5.291272 4.259690 3.486889 5.013904 4.918419 3.850354 2.446689 1.462091 4.776033 2.790817 0.000000 3.607910 4.990405 4.581977 4.873095 4.374870 6.247335 3.511856 5.162826 1.466585 2.440266 3.475588 4.301279 1.524013 0.000000 4.873455 6.247517 4.375185 3.607661 4.581926 4.990449 5.166336 3.509704 2.440310 1.466560 4.301366 3.475782 2.423815 2.859985 0.000000 4.259681 5.013801 3.486717 4.316857 5.290866 6.229974 3.853743 4.915858 1.462107 2.446639 2.790870 4.776142 2.866292 2.423844 1.524018 0.000000 2.734979 2.757849 2.784249 6.430799 6.667437 8.270599 2.808910 6.570027 1.443561 4.254201 1.452631 6.367876 3.753894 2.451346 3.774520 2.486451 0.000000 6.431744 8.270885 6.668132 2.734949 2.784289 2.757902 6.573135 2.808617 4.254244 1.443503 6.367573 1.452676 2.486469 3.774416 2.451411 3.753820 5.686143 0.000000 1.792779 1.804665 1.811063 7.662851 7.875736 9.265755 4.208436 6.814643 2.482187 5.207606 2.464879 7.048851 4.626454 3.574866 4.535929 3.459526 1.563507 6.556516 0.000000 7.663485 9.265411 7.875902 1.792767 1.811022 1.804726 6.817373 4.209107 5.207355 2.482185 7.047857 2.464918 3.459568 4.535636 3.574804 4.626084 6.556004 1.563521 7.650230 0.000000 5.116563 3.982507 4.521219 6.450547 7.121503 8.893649 1.213966 8.278667 3.246465 5.347913 1.363333 7.730121 5.208981 3.840372 4.946280 3.478309 2.451228 6.728913 3.691358 7.124013 0.000000 6.450232 8.893063 7.121692 5.116839 4.521177 3.983959 8.280073 1.213979 5.346619 3.245320 7.729033 1.363304 3.476542 4.944572 3.839604 5.207989 6.727808 2.451125 7.123554 3.691788 8.380094 0.000000 5.062760 7.000673 6.322509 4.342730 2.808188 4.759018 5.316110 4.296273 3.380267 2.097952 5.567704 2.702149 1.089766 2.138003 3.366007 3.838183 4.564393 2.672741 5.503949 3.283734 5.813731 3.622470 0.000000 3.823542 6.144926 5.042774 5.100210 4.309732 5.481165 5.643769 3.317930 2.729806 2.125286 5.170292 2.777460 1.101517 2.153764 2.720905 3.293455 3.972627 2.887673 4.477743 4.143604 5.822691 3.026917 1.777752 0.000000 5.879110 7.037601 4.985319 3.140403 4.789834 4.697592 5.703938 3.760559 3.375688 2.090678 4.859385 3.824772 3.358507 3.827213 1.091917 2.139675 4.599158 2.600769 5.383056 3.469353 5.403566 4.203931 4.173159 3.718994 0.000000 4.491129 6.180656 4.026345 4.530428 5.277851 5.446797 5.884159 2.883526 2.739560 2.128130 4.723942 3.492544 2.729610 3.301281 1.099603 2.162135 4.009476 2.847850 4.396663 4.237179 5.587494 3.452280 3.727657 2.564523 1.778150 0.000000 4.530530 5.446455 5.277709 4.490614 4.025594 6.180122 2.886047 5.880997 2.128187 2.739501 3.492073 4.723554 2.162101 1.099614 3.301330 2.729716 2.847582 4.009159 4.237016 4.396066 3.452929 5.585780 2.435853 3.064833 4.075110 4.004498 0.000000 3.140642 4.697638 4.789909 5.878830 4.985144 7.037536 3.761612 5.700089 2.090673 3.375657 3.824664 4.859369 2.139681 1.091918 3.827193 3.358516 2.600775 4.599125 3.469445 5.382870 4.204280 5.401709 2.479156 2.423080 4.847681 4.075025 1.778159 0.000000 4.342517 4.758987 2.807852 5.062082 6.322131 7.000492 4.299462 5.313728 2.097954 3.380204 2.702602 5.567913 3.838153 3.366030 2.137972 1.089773 2.672860 4.564367 3.283664 5.503621 3.624476 5.812920 4.860312 4.074674 2.479111 2.435857 3.727792 4.173150 0.000000 5.100124 5.480732 4.309255 3.822646 5.042114 6.144375 3.321890 5.641530 2.125321 2.729774 2.777082 5.170183 3.293518 2.721015 2.153772 1.101521 2.887422 3.972375 4.143307 4.477116 3.028713 5.821691 4.074795 3.988128 2.423068 3.064858 2.564729 3.719099 1.777774 0.000000 2.860438 2.839094 3.706795 6.817825 6.655485 8.589332 2.488109 7.119516 2.070993 4.660769 2.048901 6.655108 3.894270 2.430565 4.492013 3.307354 1.091917 6.080221 2.122317 6.837434 2.555194 7.111166 4.494588 4.172387 5.373986 4.780165 2.676605 2.205983 3.688682 3.541202 0.000000 6.818821 8.589789 6.656341 2.860321 3.706800 2.839115 7.122933 2.489044 4.660890 2.070930 6.655009 2.049068 3.307367 4.491975 2.430662 3.894263 6.080362 1.091929 6.838083 2.122304 7.112575 2.555743 3.688558 3.541391 2.205960 2.676960 4.779954 5.374005 4.494634 4.172177 6.632666 0.000000 4.377943 3.116206 2.760955 6.926806 7.930653 9.198362 3.162488 7.705324 3.019180 5.420547 1.009425 7.743198 5.412545 4.252264 4.526622 3.048664 2.141162 6.786944 2.643831 7.533168 2.053602 8.085305 6.294614 5.717526 4.950777 4.850367 4.356021 4.660686 2.582972 3.121600 2.924436 6.922862 0.000000 6.930725 9.201347 7.933710 4.377465 2.760927 3.114214 7.709513 3.162493 5.422706 3.020345 7.744860 1.009422 3.050862 4.528696 4.253492 5.414029 6.789240 2.141282 7.536280 2.643081 8.087828 2.053634 2.584894 3.124465 4.661254 4.357604 4.851818 4.953219 6.296100 5.718586 6.925120 2.924119 8.306252 0.000000 6.033769 4.552003 5.014822 6.869775 7.862544 9.489334 2.039430 9.036858 4.175287 6.125379 2.055584 8.555766 6.160433 4.864518 5.600390 4.134596 3.398123 7.453347 4.463038 7.763410 1.104306 9.209789 6.783271 6.793727 5.886849 6.271791 4.429604 5.294645 4.091134 3.568707 3.611217 7.738852 2.280285 8.957859 0.000000 6.870387 9.489603 7.863482 6.033993 5.014929 4.553048 9.038534 2.039453 6.124757 4.174607 8.555295 2.055602 4.133523 5.599349 4.864157 6.159945 7.452959 3.398104 7.763770 4.463382 9.210206 1.104304 4.089678 3.567775 5.294464 4.429414 6.270619 5.885705 6.782930 6.793149 7.738179 3.611545 8.956105 2.280396 10.092627 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343192 0.0899078 0.0807840 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= 1032 RedAO= T EigKep= 1.30D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 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= 1128 1128 1128 1128 1128 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53794693041 -3520.61086903806 -0.072922107644 -3520.60818442040 0.002684617656 -3520.61203678803 -0.003852367632 -3520.61210883911 -0.000072051080 -3520.61211499533 -0.000006156219 -3520.61211780557 -0.000002810239 -3520.61211785442 -0.000000048850 -3520.61211786233 -0.000000007909 -3520.61211786262 -0.000000000287 -3520.61211786245 0.000000000169 -3520.61211786250 -0.000000000052 -3520.61211786254 -0.000000000044 -3520.61211786 13 3.510780480383e+03 -1.431110364735e+04 4.291056431509e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772134748 LenY= 3770778688 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. PT38713.900S Sat Nov 13 05:59:33 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Single Point triforine_RS CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6121179 RMSD=1.359e-09 Dipole=-0.0031924,0.0000021,-0.0014762 Quadrupole=3.8828936,-15.11945,11.2365564,0.8254802,-13.4112582,2.6439526 PG=C01 [X(C10H14Cl6N4O2)] 0 2.6678630419 1.9668481136 2.3042282566 0 5.0916402048 0.7859699246 1.1618979683 0 3.2784767168 2.357348758 -0.542665981 0 -3.1732601987 -1.7209547907 -1.8947858132 0 -3.7841331728 -2.1121596751 0.9519298972 0 -5.5977351189 -0.5413010704 -0.7526478435 0 2.6403895072 -2.8917850252 0.1428468517 0 -3.1437635494 3.1368935683 0.2694489692 0 1.1505353824 0.162551682 0.394509226 0 -1.6569929788 0.0837884788 0.0153702563 0 3.1755929378 -0.799686304 -0.5932361221 0 -3.6824869959 1.04491088 1.0030771763 0 -1.0936485075 0.0671738237 1.3644729043 0 0.2913944425 -0.567831754 1.332213735 0 -0.797910008 0.8142363615 -0.9222967961 0 0.5871362448 0.1792290131 -0.9545864 0 2.5616676956 -0.1105944636 0.528540957 0 -3.0681788744 0.3562719875 -0.1188268265 0 3.362962539 1.1945658627 0.8432447806 0 -3.8688733432 -0.949214067 -0.4337750691 0 3.1471224963 -2.1597988232 -0.6824604901 0 -3.6525581352 2.4048846941 1.0934856692 0 -1.731622234 -0.5224606837 2.0224316566 0 -1.0151380651 1.0857895318 1.7762947411 0 -1.2346949708 0.74955384 -1.9209548015 0 -0.7175961213 1.8753803416 -0.6454392091 0 0.2110206861 -1.6290029391 1.0554348937 0 0.7281971323 -0.5030955233 2.3308611499 0 1.2250771944 0.7689497374 -1.6125124884 0 0.5086303179 -0.8393587256 -1.3664907806 0 2.7143084057 -0.7473014978 1.4023756228 0 -3.220970672 0.9929600715 -0.9926642641 0 3.5770706795 -0.2659547219 -1.3501273937 0 -4.0862185661 0.5109561548 1.7586069159 0 3.6419713236 -2.5319217867 -1.5968675201 0 -4.148150528 2.7768778347 2.0075412294