Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF4 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-2837385/Gau-6236.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837385/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/gas/CONF4/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triforine_RS CONF4 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 1.7842 1.7545 1.7705 1.7842 1.7705 1.7545 1.2041 1.2041 1.4528 1.4504 1.4302 1.4504 1.4528 1.4302 1.4417 1.3586 1.0069 1.4417 1.3586 1.0069 1.5167 1.088 1.1013 1.0999 1.0912 1.5167 1.0912 1.0999 1.088 1.1012 1.5534 1.0919 1.5534 1.0919 1.1028 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 36 110.0662 112.5596 118.1509 110.0679 118.152 112.5556 122.6834 119.0776 118.2372 122.6848 119.0768 118.2366 109.8426 110.5048 111.9715 107.5415 108.8331 108.0203 110.5277 112.0737 109.2969 108.854 108.6371 107.344 110.528 109.2965 112.0731 108.6383 108.8539 107.3438 109.8421 110.5047 111.9706 107.5431 108.833 108.0202 116.4631 113.9778 106.3402 109.2342 105.9534 103.7025 116.4643 113.9809 106.3381 109.2318 105.9529 103.7029 109.0689 107.0919 112.7418 109.4813 110.2387 108.1288 107.0879 109.0651 112.7473 109.4791 108.13 110.2419 125.4055 123.1285 111.4659 125.4062 123.1286 111.4651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -58.4914 63.1234 -178.0066 167.4293 -70.956 47.914 58.0836 176.5781 -62.9566 -170.7162 -52.2216 68.2437 80.6971 -150.6839 -37.0705 -49.3694 79.2496 -167.1371 -58.0798 -176.5727 62.9613 170.723 52.2301 -68.2359 58.4876 178.0042 -63.1267 -167.4335 -47.9169 70.9522 49.4123 -79.2073 167.1785 -80.6537 150.7267 37.1125 -105.6871 123.434 12.2923 74.798 -56.0809 -167.2226 0.8385 -179.2674 -179.6428 0.2514 105.7065 -123.4114 -12.2707 -74.7871 56.095 167.2358 -0.8559 179.2884 179.6338 -0.222 58.3567 -65.1402 178.2693 178.663 55.1661 -61.4244 -64.5546 171.9485 55.358 -58.3568 -178.6638 64.553 -178.2698 61.4232 -55.36 65.1395 -55.1675 -171.9507 -78.8921 43.2554 162.907 53.3082 175.4557 -64.8927 165.9335 -71.919 47.7326 78.9086 -162.8914 -43.24 -53.2939 64.9061 -175.4425 -165.9178 -47.7179 71.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2986.7355238814 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= 1.55D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 23 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00308 0.00390 0.00610 0.00785 0.00875 0.01140 0.01213 0.01367 0.01406 0.01534 0.01585 0.02144 0.02228 0.02240 0.03066 0.03594 0.04379 0.04860 0.05059 0.05501 0.05598 0.05813 0.05883 0.05979 0.06082 0.06308 0.06322 0.06479 0.07185 0.07941 0.08238 0.08627 0.08818 0.08971 0.09026 0.09048 0.09160 0.09415 0.09488 0.10070 0.10341 0.12637 0.15275 0.15682 0.15975 0.16000 0.16008 0.16244 0.17728 0.18042 0.18369 0.19759 0.21204 0.21450 0.21752 0.22001 0.22007 0.22034 0.22578 0.23861 0.25004 0.25630 0.26519 0.26740 0.26882 0.27417 0.28277 0.28594 0.29068 0.29120 0.30035 0.30399 0.30958 0.32097 0.33098 0.33381 0.33453 0.33545 0.33633 0.33689 0.33995 0.34605 0.34672 0.34677 0.34788 0.35029 0.35220 0.35642 0.36587 0.37572 0.38934 0.39713 0.41285 0.42250 0.46498 0.46588 0.46813 0.53243 0.53343 1.01946 1.02779 -6.91259650e-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 3.42227 3.38801 3.41043 3.42227 3.41043 3.38801 2.29407 2.29407 2.77137 2.76290 2.72814 2.76290 2.77137 2.72813 2.74491 2.57638 1.90754 2.74491 2.57638 1.90754 2.88003 2.05936 2.08160 2.07798 2.06342 2.88003 2.06342 2.07798 2.05936 2.08160 2.95469 2.06339 2.95467 2.06339 2.08681 2.08681 1.94968 2.00300 2.05369 1.94968 2.05368 2.00301 2.11172 2.09017 2.07914 2.11172 2.09017 2.07914 1.91281 1.91524 1.94123 1.89578 1.90544 1.89268 1.91603 1.94180 1.89749 1.91876 1.89593 1.89300 1.91603 1.89749 1.94179 1.89593 1.91877 1.89300 1.91281 1.91525 1.94123 1.89577 1.90544 1.89267 2.01664 1.94087 1.89780 1.91220 1.85721 1.82757 2.01663 1.94084 1.89783 1.91218 1.85721 1.82759 1.90602 1.90194 1.93709 1.90177 1.90173 1.91495 1.90195 1.90603 1.93705 1.90179 1.91495 1.90174 2.17211 2.14939 1.96169 2.17211 2.14939 1.96169 -1.01597 1.11192 -3.08774 2.87214 -1.28315 0.80037 1.01412 3.09446 -1.09448 -2.89765 -0.81730 1.27694 1.97772 -2.11170 -0.10831 -0.37098 1.82279 -2.45701 -1.01412 -3.09446 1.09448 2.89765 0.81731 -1.27693 1.01597 3.08773 -1.11193 -2.87216 -0.80040 1.28313 0.37101 -1.82269 2.45708 -1.97768 2.11181 0.10839 -1.49257 2.58225 0.61559 1.57792 -0.63044 -2.59710 -0.01583 3.12715 -3.08677 0.05621 1.49264 -2.58224 -0.61556 -1.57787 0.63043 2.59711 0.01595 -3.12726 3.08690 -0.05631 0.99409 -1.14749 3.06681 3.08638 0.94480 -1.12408 -1.13605 3.00555 0.93667 -0.99408 -3.08638 1.13607 -3.06680 1.12408 -0.93666 1.14750 -0.94480 -3.00554 -1.13498 0.96446 3.04523 1.11571 -3.06804 -0.98727 3.10159 -1.08215 0.99862 1.13479 -3.04543 -0.96464 -1.11584 0.98712 3.06791 -3.10174 -0.99878 1.08201 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00006 -0.00000 0.00004 0.00005 -0.00002 0.00003 -0.00008 -0.00003 -0.00000 0.00005 -0.00005 0.00005 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00002 -0.00019 -0.00018 -0.00021 -0.00003 -0.00003 -0.00003 0.00018 0.00018 0.00019 0.00000 0.00005 0.00006 -0.00019 -0.00014 -0.00013 0.00002 0.00002 0.00001 -0.00018 -0.00018 -0.00018 -0.00002 -0.00001 -0.00004 0.00021 0.00022 0.00019 0.00014 0.00003 0.00005 -0.00004 -0.00015 -0.00012 -0.00011 -0.00016 -0.00012 -0.00019 -0.00024 -0.00020 -0.00015 0.00008 -0.00007 0.00017 0.00006 0.00018 0.00012 0.00016 0.00028 0.00021 -0.00011 0.00015 -0.00020 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 0.00011 0.00004 0.00008 0.00016 0.00010 0.00013 0.00009 0.00002 0.00006 0.00008 0.00012 0.00013 -0.00004 0.00001 0.00002 0.00006 0.00010 0.00011 3.42232 3.38796 3.41038 3.42232 3.41038 3.38796 2.29407 2.29407 2.77139 2.76293 2.72809 2.76293 2.77139 2.72809 2.74498 2.57635 1.90754 2.74498 2.57635 1.90754 2.88001 2.05936 2.08159 2.07798 2.06343 2.88001 2.06343 2.07798 2.05936 2.08159 2.95463 2.06340 2.95463 2.06340 2.08683 2.08683 1.94967 2.00306 2.05381 1.94966 2.05381 2.00306 2.11172 2.09016 2.07914 2.11173 2.09016 2.07914 1.91283 1.91526 1.94120 1.89576 1.90544 1.89268 1.91604 1.94176 1.89749 1.91878 1.89594 1.89299 1.91604 1.89749 1.94176 1.89593 1.91878 1.89299 1.91283 1.91526 1.94121 1.89576 1.90543 1.89268 2.01667 1.94089 1.89781 1.91220 1.85714 1.82756 2.01667 1.94089 1.89781 1.91221 1.85714 1.82756 1.90602 1.90199 1.93704 1.90182 1.90169 1.91495 1.90199 1.90602 1.93704 1.90182 1.91495 1.90169 2.17212 2.14938 1.96169 2.17212 2.14938 1.96169 -1.01594 1.11197 -3.08772 2.87194 -1.28334 0.80016 1.01408 3.09443 -1.09451 -2.89747 -0.81712 1.27713 1.97773 -2.11165 -0.10826 -0.37116 1.82264 -2.45715 -1.01409 -3.09444 1.09450 2.89748 0.81713 -1.27712 1.01594 3.08772 -1.11197 -2.87196 -0.80018 1.28332 0.37116 -1.82266 2.45713 -1.97771 2.11166 0.10826 -1.49268 2.58209 0.61547 1.57773 -0.63068 -2.59730 -0.01598 3.12723 -3.08684 0.05637 1.49270 -2.58206 -0.61544 -1.57771 0.63071 2.59733 0.01585 -3.12711 3.08670 -0.05626 0.99408 -1.14748 3.06682 3.08640 0.94484 -1.12405 -1.13605 3.00558 0.93669 -0.99407 -3.08639 1.13606 -3.06681 1.12406 -0.93668 1.14749 -0.94483 -3.00557 -1.13487 0.96451 3.04531 1.11587 -3.06794 -0.98714 3.10168 -1.08213 0.99867 1.13487 -3.04531 -0.96451 -1.11588 0.98712 3.06793 -3.10168 -0.99868 1.08212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.001096 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.277838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.811 1.7929 1.8047 1.811 1.8047 1.7929 1.214 1.214 1.4665 1.4621 1.4437 1.4621 1.4665 1.4437 1.4525 1.3634 1.0094 1.4525 1.3634 1.0094 1.524 1.0898 1.1015 1.0996 1.0919 1.524 1.0919 1.0996 1.0898 1.1015 1.5636 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 36 111.7084 114.7635 117.668 111.7085 117.6671 114.7638 120.9924 119.7582 119.126 120.9927 119.7579 119.1261 109.5957 109.7351 111.2241 108.6201 109.1739 108.4423 109.7802 111.2567 108.7179 109.9371 108.6288 108.4609 109.7802 108.7179 111.2567 108.6288 109.9373 108.4609 109.596 109.7357 111.2241 108.6196 109.1736 108.4421 115.545 111.2036 108.7357 109.561 106.4101 104.7118 115.5445 111.202 108.7374 109.5598 106.4105 104.7133 109.2069 108.9733 110.9869 108.9635 108.9611 109.7185 108.9738 109.2073 110.9851 108.9643 109.7184 108.9615 124.4525 123.1509 112.3966 124.4526 123.1509 112.3965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -58.211 63.7083 -176.9145 164.5614 -73.5193 45.858 58.1045 177.2995 -62.7092 -166.023 -46.828 73.1633 113.3152 -120.9914 -6.2059 -21.2554 104.4379 -140.7766 -58.1046 -177.2996 62.7092 166.0233 46.8283 -73.1629 58.2105 176.9139 -63.7089 -164.5629 -45.8595 73.5177 21.2576 -104.4323 140.7802 -113.3126 120.9975 6.21 -85.5181 147.9519 35.2709 90.4084 -36.1216 -148.8026 -0.907 179.1723 -176.8588 3.2204 85.522 -147.9517 -35.2692 -90.4051 36.1213 148.8037 0.9141 -179.1789 176.8665 -3.2265 56.9571 -65.7464 175.7155 176.8365 54.133 -64.4052 -65.0911 172.2054 53.6673 -56.9564 -176.8364 65.0918 -175.7147 64.4052 -53.6665 65.747 -54.133 -172.2047 -65.0294 55.2597 174.4791 63.9254 -175.7855 -56.5661 177.7081 -62.0027 57.2167 65.0189 -174.4904 -55.2698 -63.933 56.5577 175.7782 -177.7166 -57.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0568895457 0 0 0 0 0 0 0 0 0 0 0 0 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 2.882199 0.000000 2.859147 2.878318 0.000000 8.998242 8.055194 9.538203 0.000000 9.538105 9.115839 10.832057 2.859079 0.000000 8.056366 8.089285 9.116046 2.882127 2.878272 0.000000 5.125788 5.247150 3.908790 7.578944 9.306288 6.956975 0.000000 7.578005 6.958019 9.306721 5.125552 3.908442 5.247247 9.297481 0.000000 3.400505 2.966478 3.994204 5.742368 6.838611 5.288880 3.723597 5.780254 0.000000 5.742075 5.288793 6.838607 3.400847 3.994206 2.966484 5.779874 3.723809 2.847289 0.000000 3.044932 3.996869 3.064732 7.522912 8.639886 6.489944 2.278438 7.962427 2.441653 4.843934 0.000000 7.521557 6.489201 8.639575 3.044866 3.064877 3.996868 7.962588 2.278444 4.843800 2.441675 7.123376 0.000000 5.754006 4.743496 6.232159 3.373247 4.881776 3.770604 5.041042 4.671109 2.440522 1.450359 4.541540 2.958781 0.000000 4.814495 4.066735 4.956736 4.610846 6.168545 4.486563 3.563085 5.872259 1.452792 2.428398 3.134144 4.416449 1.516660 0.000000 4.610433 4.487073 6.168600 4.814705 4.956816 4.067371 5.871710 3.563081 2.428394 1.452792 4.416216 3.133690 2.379109 2.812183 0.000000 3.373273 3.771395 4.881907 5.754509 6.232273 4.744182 4.670367 5.041014 1.450359 2.440528 2.958415 4.541216 2.830610 2.379085 1.516663 0.000000 2.781926 2.716028 2.694242 6.977791 8.206686 6.425268 2.844257 7.146707 1.430196 4.236707 1.441710 6.263660 3.720408 2.397982 3.761041 2.471091 0.000000 6.977327 6.425078 8.206630 2.782021 2.694266 2.716075 7.146392 2.844301 4.236682 1.430198 6.263785 1.441715 2.471107 3.761063 2.397929 3.720389 5.646506 0.000000 1.784199 1.754503 1.770465 8.199617 9.244768 7.718623 3.994742 7.563052 2.502807 5.265241 2.442740 7.023801 4.840229 3.740750 4.460298 3.242170 1.553362 6.592522 0.000000 8.199698 7.718161 9.244770 1.784204 1.770467 1.754493 7.562797 3.994584 5.265274 2.502857 7.024389 2.442711 3.241839 4.460211 3.740934 4.840507 6.592645 1.553366 7.737387 0.000000 4.306960 5.039010 3.643323 7.773100 9.157940 6.767648 1.204131 8.957903 3.413160 5.556732 1.358592 7.874061 5.093166 3.611590 5.420677 4.066805 2.457576 6.955268 3.539356 7.475544 0.000000 7.771748 6.767761 9.158042 4.306689 3.643120 5.039003 8.958210 1.204130 5.556934 3.413336 7.874030 1.358592 4.067531 5.421216 3.611333 5.092990 6.955435 2.457596 7.475345 3.539184 8.772129 0.000000 6.740925 5.670110 6.985769 2.583030 4.636191 3.491181 5.280738 5.193330 3.360209 2.095923 5.194094 3.166695 1.088036 2.116318 3.332540 3.801670 4.498489 2.708479 5.733325 2.947841 5.506717 4.448359 0.000000 5.812630 4.310919 6.205723 3.812900 5.291719 4.687769 5.590431 4.452426 2.718616 2.124022 5.040547 2.795487 1.101250 2.142742 2.685485 3.262263 3.959147 2.848744 4.804059 3.833925 5.697190 3.724367 1.771414 0.000000 4.997864 5.310055 6.912848 5.206852 4.741904 4.016897 6.636821 3.282035 3.362893 2.085453 5.028558 3.418433 3.325958 3.790518 1.091219 2.132811 4.580951 2.561413 5.191031 3.820251 6.054602 3.662570 4.159939 3.686601 0.000000 4.607304 4.012140 6.140221 5.201930 5.364086 4.943072 6.394446 3.184498 2.709447 2.126376 4.922373 2.991159 2.688323 3.248614 1.099938 2.142039 4.001798 2.781312 4.398970 4.288470 6.010500 3.186666 3.697749 2.525379 1.765286 0.000000 5.202207 4.942647 5.364085 4.608285 6.140237 4.011703 3.184118 6.394747 2.126383 2.709460 2.991813 4.922698 2.142037 1.099937 3.248594 2.688275 2.781414 4.001862 4.288517 4.399099 3.186870 6.010938 2.401317 3.046413 4.036998 3.951988 0.000000 5.206480 4.015730 4.741730 4.998021 6.912710 5.309194 3.282620 6.637594 2.085457 3.362884 3.419052 5.028888 2.132792 1.091217 3.790523 3.325944 2.561473 4.580957 3.819850 5.190762 3.663271 6.055353 2.435131 2.421274 4.817596 4.037029 1.765287 0.000000 2.582936 3.492624 4.636374 6.741334 6.985926 5.671025 5.192508 5.280630 2.095925 3.360230 3.165933 5.193620 3.801698 3.332528 2.116343 1.088039 2.708403 4.498469 2.948328 5.733640 4.447376 5.506375 4.822955 4.042488 2.435170 2.401354 3.697693 4.159942 0.000000 3.813638 4.688586 5.291926 5.813535 6.205902 4.311849 4.451276 5.590154 2.124009 2.718608 2.795233 5.040321 3.262212 2.685403 2.142742 1.101248 2.848768 3.959155 3.834477 4.804530 3.723409 5.696941 4.042389 3.962012 2.421306 3.046414 2.525258 3.686523 1.771415 0.000000 3.671248 2.933014 2.671827 6.986594 8.563431 6.776192 2.384710 7.703599 2.028880 4.662853 2.033735 6.560580 3.821124 2.433186 4.454076 3.348153 1.091883 6.046016 2.099687 6.879596 2.488311 7.354798 4.422632 3.981880 5.380543 4.629640 2.860171 2.111740 3.724997 3.714594 0.000000 6.986412 6.776718 8.563571 3.671286 2.671736 2.933219 7.702890 2.384710 4.662911 2.028854 6.560458 2.033732 3.348207 4.454052 2.433328 3.821156 6.046056 1.091882 6.879782 2.099695 7.354209 2.488293 3.724967 3.714846 2.111814 2.860512 4.629472 5.380546 4.422751 3.981754 6.603823 0.000000 2.680662 4.353165 3.446620 7.967374 8.772628 6.629182 3.147320 7.967388 2.901633 5.079644 1.006930 7.384017 5.049572 3.782533 4.451417 2.945593 2.122139 6.450341 2.729891 7.256415 2.038174 8.030288 5.774620 5.576104 4.866894 5.007380 3.592162 4.252824 2.907288 2.631449 2.942232 6.581462 0.000000 7.965602 6.627536 8.771936 2.680657 3.446995 4.353113 7.967812 3.147319 5.079273 2.901577 7.384059 1.006930 2.945809 4.451561 3.781889 5.049084 6.450006 2.122135 7.255351 2.729936 8.030555 2.038168 2.908196 2.631204 4.252136 3.591100 5.007803 4.867112 5.773916 5.575860 6.581391 2.942241 7.767456 0.000000 4.742125 5.939884 4.323891 8.424739 9.640261 7.099411 2.029136 9.594839 4.282934 6.218619 2.039203 8.612540 5.931621 4.511858 6.046336 4.667210 3.386887 7.578418 4.322799 8.013392 1.102752 9.498419 6.318182 6.622605 6.532484 6.732648 3.929553 4.678902 4.967018 4.117116 3.564599 7.877593 2.242868 8.837545 0.000000 8.422517 7.098598 9.639774 4.741907 4.324076 5.939923 9.595182 2.029136 6.218422 4.282943 8.612204 2.039194 4.667780 6.046682 4.511214 5.931044 7.578167 3.386896 8.012488 4.322758 9.498328 1.102752 4.968075 4.117777 4.677899 3.928728 6.733012 6.533077 6.317319 6.622084 7.877893 3.564621 8.836880 2.242843 10.291748 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3443497 0.0855624 0.0770334 0 0 0 0 0 0 0 0 0 0 0 0 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 2.937739 0.000000 2.943117 2.928187 0.000000 8.491860 7.752823 9.340186 0.000000 9.340625 9.162827 10.940686 2.943127 0.000000 7.753353 8.085153 9.163092 2.937743 2.928202 0.000000 5.331987 5.318080 4.536722 6.521440 8.612352 6.269718 0.000000 6.521917 6.269775 8.612569 5.331988 4.536617 5.318022 8.355422 0.000000 3.197743 3.033989 4.063337 5.463092 6.881480 5.243713 3.406826 5.226549 0.000000 5.463400 5.243548 6.881481 3.197548 4.063329 3.034070 5.226368 3.406930 2.834132 0.000000 3.159078 4.038192 3.044083 7.250040 8.779126 6.547407 2.281471 7.496097 2.450020 4.950008 0.000000 7.250283 6.547135 8.779014 3.159097 3.043957 4.038173 7.495935 2.281471 4.949973 2.450010 7.278575 0.000000 5.292014 4.318062 6.230419 3.486869 5.013736 4.259853 4.916718 3.852312 2.446678 1.462063 4.775870 2.790637 0.000000 4.582298 3.608102 4.990301 4.375747 6.247763 4.874023 3.510514 5.164603 1.466544 2.440281 3.475354 4.301198 1.524046 0.000000 4.376103 4.873906 6.247867 4.582135 4.990420 3.608242 5.164407 3.510600 2.440285 1.466548 4.301222 3.475331 2.423756 2.859925 0.000000 3.487178 4.259784 5.013871 5.291788 6.230527 4.318259 3.852121 4.916832 1.462062 2.446680 2.790663 4.775845 2.866256 2.423751 1.524046 0.000000 2.784360 2.735091 2.757870 6.668406 8.271036 6.432100 2.808771 6.571535 1.443668 4.254235 1.452546 6.367513 3.753960 2.451247 3.774589 2.486368 0.000000 6.668732 6.431904 8.271030 2.784322 2.757864 2.735091 6.571349 2.808776 4.254231 1.443666 6.367551 1.452545 2.486356 3.774579 2.451253 3.753966 5.686216 0.000000 1.810987 1.792859 1.804720 7.876651 9.266106 7.664231 4.208733 6.816372 2.482277 5.207953 2.464830 7.048493 4.626808 3.574914 4.536289 3.459574 1.563554 6.556682 0.000000 7.876983 7.663990 9.266068 1.810986 1.804723 1.792856 6.816138 4.208698 5.207921 2.482246 7.048540 2.464805 3.459483 4.536210 3.574943 4.626830 6.556657 1.563546 7.650893 0.000000 4.521199 5.116793 3.983174 7.121797 8.893362 6.450750 1.213968 8.278960 3.246071 5.346629 1.363363 7.728992 5.208028 3.839603 4.945127 3.477272 2.451145 6.727984 3.691557 7.123758 0.000000 7.122071 6.450551 8.893317 4.521218 3.983065 5.116757 8.278848 1.213969 5.346644 3.246094 7.729015 1.363362 3.477320 4.945168 3.839596 5.208027 6.727994 2.451145 7.123767 3.691534 8.379430 0.000000 6.323176 5.063293 7.000710 2.807941 4.758995 4.342565 5.314166 4.298530 3.380208 2.097917 5.567384 2.702617 1.089768 2.137967 3.365950 3.838103 4.564328 2.672879 5.504205 3.283604 5.812585 3.623886 0.000000 5.043773 3.824302 6.145442 4.309173 5.480349 5.100193 5.642504 3.319927 2.729837 2.125341 5.170356 2.776524 1.101536 2.153799 2.720974 3.293518 3.972894 2.887124 4.478349 4.143053 5.822078 3.027188 1.777774 0.000000 4.986198 5.879524 7.037875 4.790067 4.697803 3.140935 5.701683 3.761065 3.375633 2.090649 4.859106 3.824600 3.358440 3.827119 1.091914 2.139663 4.599125 2.600812 5.383333 3.469608 5.402134 4.203993 4.173086 3.719074 0.000000 4.027467 4.491755 6.181279 5.277697 5.446139 4.530686 5.882640 2.884195 2.739540 2.128203 4.723959 3.491571 2.729667 3.301302 1.099620 2.162128 4.009704 2.847275 4.397228 4.236866 5.586650 3.451753 3.727752 2.564710 1.778161 0.000000 5.277862 4.530577 5.446043 4.027103 6.181169 4.491868 2.884089 5.882801 2.128201 2.739528 3.491619 4.723946 2.162126 1.099621 3.301292 2.729658 2.847281 4.009690 4.236853 4.397143 3.451780 5.586689 2.435765 3.064862 4.075016 4.004532 0.000000 4.790152 3.140789 4.697574 4.985811 7.037716 5.879623 3.761049 5.701919 2.090645 3.375632 3.824605 4.859081 2.139664 1.091914 3.827124 3.358435 2.600793 4.599114 3.469527 5.383232 4.204006 5.402191 2.479078 2.423021 4.847586 4.075034 1.778162 0.000000 2.808294 4.342551 4.759241 6.322966 7.000863 5.063494 4.298354 5.314258 2.097922 3.380206 2.702631 5.567348 3.838102 3.365947 2.137961 1.089766 2.672902 4.564329 3.283747 5.504240 3.623823 5.812564 4.860229 4.074723 2.479070 2.435760 3.727746 4.173087 0.000000 4.309454 5.100134 5.480491 5.043567 6.145570 3.824522 3.319690 5.642594 2.125341 2.729841 2.776574 5.170349 3.293522 2.720970 2.153796 1.101536 2.887141 3.972907 4.143141 4.478385 3.027146 5.822085 4.074728 3.988219 2.423011 3.064860 2.564700 3.719067 1.777770 0.000000 3.706791 2.860412 2.839001 6.656380 8.589690 6.818976 2.488602 7.121055 2.071005 4.660628 2.048968 6.654675 3.894149 2.430330 4.491933 3.307214 1.091897 6.080181 2.122280 6.837972 2.555533 7.111350 4.494314 4.172424 5.373826 4.780238 2.676175 2.205875 3.688695 3.540929 0.000000 6.656796 6.818858 8.589794 3.706781 2.839102 2.860360 7.120864 2.488570 4.660666 2.071026 6.654741 2.048972 3.307238 4.491955 2.430373 3.894188 6.080225 1.091897 6.838075 2.122294 7.111344 2.555534 3.688695 3.540964 2.205917 2.676223 4.780239 5.373854 4.494351 4.172449 6.632433 0.000000 2.760832 4.377837 3.115919 7.932077 9.199386 6.928751 3.162490 7.706634 3.019459 5.420816 1.009428 7.743115 5.412748 4.252290 4.527010 3.048948 2.141109 6.787376 2.643599 7.534334 2.053631 8.085546 6.294657 5.717929 4.951087 4.850852 4.355871 4.660735 2.583499 3.121605 2.924395 6.923079 0.000000 7.932247 6.928396 9.199164 2.760880 3.115714 4.377824 7.706458 3.162493 5.420733 3.019425 7.743080 1.009429 3.048864 4.526933 4.252248 5.412696 6.787286 2.141105 7.534208 2.643562 8.085502 2.053631 2.583421 3.121484 4.660726 4.355799 4.850801 4.950995 6.294596 5.717906 6.922953 2.924401 8.304899 0.000000 5.014761 6.033977 4.552680 7.862849 9.489076 6.869946 2.039452 9.036942 4.174944 6.124069 2.055603 8.554622 6.159484 4.863798 5.599218 4.133605 3.398033 7.452399 4.463203 7.763157 1.104295 9.209031 6.782108 6.793122 5.885335 6.270920 4.428536 5.294382 4.090501 3.567161 3.611493 7.737573 2.280315 8.955666 0.000000 7.863131 6.869794 9.489041 5.014801 4.552454 6.033921 9.036905 2.039452 6.124132 4.174991 8.554690 2.055601 4.133698 5.599315 4.863813 6.159516 7.452459 3.398033 7.763198 4.463153 9.209086 1.104295 4.090616 3.567255 5.294379 4.428533 6.271014 5.885458 6.782117 6.793161 7.737641 3.611478 8.955743 2.280316 10.091462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343349 0.0898945 0.0807745 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= 618 617 617 618 618 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 2951.8402320768 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 -0.0567364521 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2957.9479435296 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 -0.0570271097 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2956.3699017806 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 -0.0569091193 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2954.0040995087 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 -0.0568265681 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2954.0870334357 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 -0.0567860462 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2955.7999554572 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 -0.0568474694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2959.2056959029 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 -0.0569210996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2969.5232260192 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 -0.0573891558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2978.7686365973 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 -0.0577733072 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2976.1400077739 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 -0.0576439442 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2978.6687716617 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 -0.0578640066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2976.4648521949 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 -0.0577146686 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2977.4522667430 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 -0.0577938408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2979.5631324879 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 -0.0579352057 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2986.8521457744 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 -0.0584723918 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2985.5270272425 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 -0.0583858420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.4770941182 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 -0.0586071734 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.6210768609 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 -0.0586228122 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.5586190927 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 -0.0586228991 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.8350787944 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 -0.0586469395 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.4436453623 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 -0.0586159556 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.6405048915 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 -0.0586332926 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 -3520.07637584030 -3518.86392921478 1.212446625523 -3520.45707782282 -1.593148608046 -3520.49370661797 -0.036628795143 -3520.52546492455 -0.031758306580 -3520.52622754660 -0.000762622058 -3520.52639423834 -0.000166691740 -3520.52640233543 -0.000008097086 -3520.52640373489 -0.000001399456 -3520.52640379157 -0.000000056682 -3520.52640379830 -0.000000006734 -3520.52640379881 -0.000000000509 -3520.52640379909 -0.000000000276 -3520.52640379912 -0.000000000035 -3520.52640379886 0.000000000263 -3520.52640379889 -0.000000000034 -3520.52640380 16 3.511827690881e+03 -1.430683374340e+04 4.287801014388e+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. -5.90060842e-04 -5.98602985e-04 1.87633819e-04 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 0.001822223 -0.014373887 -0.008475275 -0.004685063 0.012299039 -0.010497328 0.013815852 0.005322495 0.008611720 -0.001813750 0.014391142 0.008455186 -0.013813443 -0.005328822 -0.008619512 0.004691680 -0.012297500 0.010510705 -0.001840130 0.012399823 0.007042146 0.001807539 -0.012412329 -0.007029028 -0.000666687 0.001300364 -0.001703015 0.000660901 -0.001299958 0.001702790 -0.001122844 -0.005656243 -0.000182662 0.001113013 0.005654719 0.000182136 -0.001263724 0.007100895 0.004747425 -0.001804300 0.005223720 0.005816777 0.001806520 -0.005223512 -0.005818365 0.001262089 -0.007101346 -0.004748581 0.001124002 0.007115725 0.000888083 -0.001135663 -0.007116920 -0.000876194 -0.002277208 -0.000585770 0.002052720 0.002268515 0.000576763 -0.002040055 0.002202391 -0.011049586 0.000072704 -0.002120375 0.011069509 -0.000091464 -0.000758558 -0.000281132 -0.000380850 -0.000087074 0.000391673 -0.001800259 -0.000831173 -0.000546164 -0.000207249 -0.000432782 0.001644401 -0.000806407 0.000433141 -0.001644834 0.000805990 0.000831600 0.000546618 0.000207472 0.000754504 0.000280539 0.000382059 0.000087285 -0.000391096 0.001800451 0.000087172 -0.001192818 0.000436167 -0.000087410 0.001192046 -0.000437753 0.000528635 -0.001983815 -0.000650258 -0.000529439 0.001984125 0.000648350 0.000378784 -0.001254882 0.001756185 -0.000406227 0.001247022 -0.001754813 0.014391142 0.005185495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.53432007214 -3520.53434591058 -0.000025838438 -3520.53434604601 -0.000000135434 -3520.53434623932 -0.000000193307 -3520.53434630100 -0.000000061686 -3520.53434630382 -0.000000002813 -3520.53434630334 0.000000000480 -3520.53434630383 -0.000000000489 -3520.53434630424 -0.000000000413 -3520.53434630391 0.000000000333 -3520.53434630 10 3.511056359388e+03 -1.431055499918e+04 4.290382421888e+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) PT183097.300S Sat Nov 13 09:11:21 2021 -1.46613328e-04 2.43114850e-05 1.74914561e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5343463 4.737E-9 2.03E-5 2.6774123,12.8252175,-15.5026298,-13.0918192,2.1737066,-3.7044904 C01 [X(C10H14Cl6N4O2)] 0.0001453 0.0000197 0.0000301 -0.000013261 -0.000013038 -0.000002478 0.000002012 -0.000028186 0.000012644 -0.000012267 -0.000005276 -0.000000572 0.000006787 0.000011005 0.000005828 0.000012266 0.000002650 0.000003346 -0.000001601 0.000028762 -0.000012961 0.000005269 0.000003295 0.000005490 0.000004942 0.000002094 -0.000003142 0.000060182 -0.000003576 0.000030182 -0.000056313 -0.000001636 -0.000032655 0.000005640 -0.000032962 0.000049641 0.000001241 0.000037761 -0.000052411 0.000034987 0.000011743 0.000014870 -0.000041243 0.000012878 -0.000006420 0.000039179 -0.000010555 0.000007215 -0.000034242 -0.000012142 -0.000014524 -0.000025802 0.000036433 -0.000065833 0.000024337 -0.000032337 0.000069588 0.000015872 0.000030709 0.000007555 -0.000017287 -0.000030020 -0.000008985 -0.000012751 0.000003863 -0.000029205 -0.000013459 -0.000017348 0.000022946 -0.000001287 0.000006680 -0.000003391 0.000001803 -0.000004891 0.000001846 -0.000003290 -0.000005227 -0.000001448 -0.000006459 -0.000000797 0.000004404 0.000006965 0.000000694 -0.000004714 0.000002803 0.000005250 0.000001244 0.000005324 -0.000006619 0.000001660 -0.000001463 0.000005053 -0.000001723 0.000002024 0.000000525 0.000011675 -0.000000944 0.000000025 -0.000011041 0.000000868 0.000000919 0.000004376 0.000000575 -0.000000438 -0.000004874 0.000004845 -0.000000946 0.000008906 0.000003749 0.000005656 -0.000007038 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 CONF4 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 CONF4 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/CONF4/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 1.811 1.7929 1.8047 1.811 1.8047 1.7929 1.214 1.214 1.4665 1.4621 1.4437 1.4621 1.4665 1.4437 1.4525 1.3634 1.0094 1.4525 1.3634 1.0094 1.524 1.0898 1.1015 1.0996 1.0919 1.524 1.0919 1.0996 1.0898 1.1015 1.5636 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 36 111.7084 114.7635 117.668 111.7085 117.6671 114.7638 120.9924 119.7582 119.126 120.9927 119.7579 119.1261 109.5957 109.7351 111.2241 108.6201 109.1739 108.4423 109.7802 111.2567 108.7179 109.9371 108.6288 108.4609 109.7802 108.7179 111.2567 108.6288 109.9373 108.4609 109.596 109.7357 111.2241 108.6196 109.1736 108.4421 115.545 111.2036 108.7357 109.561 106.4101 104.7118 115.5445 111.202 108.7374 109.5598 106.4105 104.7133 109.2069 108.9733 110.9869 108.9635 108.9611 109.7185 108.9738 109.2073 110.9851 108.9643 109.7184 108.9615 124.4525 123.1509 112.3966 124.4526 123.1509 112.3965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -58.211 63.7083 -176.9145 164.5614 -73.5193 45.858 58.1045 177.2995 -62.7092 -166.023 -46.828 73.1633 113.3152 -120.9914 -6.2059 -21.2554 104.4379 -140.7766 -58.1046 -177.2996 62.7092 166.0233 46.8283 -73.1629 58.2105 176.9139 -63.7089 -164.5629 -45.8595 73.5177 21.2576 -104.4323 140.7802 -113.3126 120.9975 6.21 -85.5181 147.9519 35.2709 90.4084 -36.1216 -148.8026 -0.907 179.1723 -176.8588 3.2204 85.522 -147.9517 -35.2692 -90.4051 36.1213 148.8037 0.9141 -179.1789 176.8665 -3.2265 56.9571 -65.7464 175.7155 176.8365 54.133 -64.4052 -65.0911 172.2054 53.6673 -56.9564 -176.8364 65.0918 -175.7147 64.4052 -53.6665 65.747 -54.133 -172.2047 -65.0294 55.2597 174.4791 63.9254 -175.7855 -56.5661 177.7081 -62.0027 57.2167 65.0189 -174.4904 -55.2698 -63.933 56.5577 175.7782 -177.7166 -57.2258 61.9947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00162 0.00325 0.00327 0.00517 0.00561 0.00577 0.00681 0.00711 0.00815 0.00885 0.01023 0.01377 0.01779 0.01780 0.02433 0.03979 0.04415 0.04528 0.04533 0.04816 0.05587 0.05674 0.05729 0.05842 0.05899 0.06167 0.06175 0.06481 0.07402 0.07652 0.07929 0.07983 0.08074 0.08115 0.08230 0.08461 0.08583 0.08635 0.08899 0.09083 0.09813 0.12033 0.12048 0.12131 0.14148 0.14148 0.15488 0.16371 0.16393 0.16674 0.16702 0.17197 0.17238 0.17843 0.18371 0.18602 0.18706 0.20221 0.20312 0.21189 0.21294 0.22532 0.22751 0.25104 0.25207 0.25510 0.26928 0.26935 0.27331 0.28543 0.28893 0.28899 0.29612 0.29985 0.30501 0.31038 0.31181 0.31722 0.31750 0.31998 0.32507 0.32665 0.33111 0.33698 0.33849 0.33893 0.34146 0.34590 0.34836 0.35268 0.35391 0.37807 0.37917 0.42767 0.43302 0.43453 0.43531 0.46621 0.46621 0.83455 0.83503 Angle between quadratic step and forces= 68.20 degrees. 1 2 0.00038321 0.00000009 0.00000005 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 3.42227 3.38801 3.41043 3.42227 3.41043 3.38801 2.29407 2.29407 2.77137 2.76290 2.72814 2.76290 2.77137 2.72813 2.74491 2.57638 1.90754 2.74491 2.57638 1.90754 2.88003 2.05936 2.08160 2.07798 2.06342 2.88003 2.06342 2.07798 2.05936 2.08160 2.95469 2.06339 2.95467 2.06339 2.08681 2.08681 1.94968 2.00300 2.05369 1.94968 2.05368 2.00301 2.11172 2.09017 2.07914 2.11172 2.09017 2.07914 1.91281 1.91524 1.94123 1.89578 1.90544 1.89268 1.91603 1.94180 1.89749 1.91876 1.89593 1.89300 1.91603 1.89749 1.94179 1.89593 1.91877 1.89300 1.91281 1.91525 1.94123 1.89577 1.90544 1.89267 2.01664 1.94087 1.89780 1.91220 1.85721 1.82757 2.01663 1.94084 1.89783 1.91218 1.85721 1.82759 1.90602 1.90194 1.93709 1.90177 1.90173 1.91495 1.90195 1.90603 1.93705 1.90179 1.91495 1.90174 2.17211 2.14939 1.96169 2.17211 2.14939 1.96169 -1.01597 1.11192 -3.08774 2.87214 -1.28315 0.80037 1.01412 3.09446 -1.09448 -2.89765 -0.81730 1.27694 1.97772 -2.11170 -0.10831 -0.37098 1.82279 -2.45701 -1.01412 -3.09446 1.09448 2.89765 0.81731 -1.27693 1.01597 3.08773 -1.11193 -2.87216 -0.80040 1.28313 0.37101 -1.82269 2.45708 -1.97768 2.11181 0.10839 -1.49257 2.58225 0.61559 1.57792 -0.63044 -2.59710 -0.01583 3.12715 -3.08677 0.05621 1.49264 -2.58224 -0.61556 -1.57787 0.63043 2.59711 0.01595 -3.12726 3.08690 -0.05631 0.99409 -1.14749 3.06681 3.08638 0.94480 -1.12408 -1.13605 3.00555 0.93667 -0.99408 -3.08638 1.13607 -3.06680 1.12408 -0.93666 1.14750 -0.94480 -3.00554 -1.13498 0.96446 3.04523 1.11571 -3.06804 -0.98727 3.10159 -1.08215 0.99862 1.13479 -3.04543 -0.96464 -1.11584 0.98712 3.06791 -3.10174 -0.99878 1.08201 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 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0.00001 0.00001 0.00005 0.00006 -0.00022 0.00006 0.00004 -0.00021 0.00019 -0.00008 -0.00000 0.00020 -0.00007 -0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00022 0.00020 -0.00001 0.00021 0.00022 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00007 0.00006 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00006 0.00004 0.00005 -0.00002 0.00002 0.00002 -0.00007 0.00006 -0.00000 -0.00002 -0.00005 0.00006 0.00005 0.00000 -0.00011 0.00005 -0.00004 0.00009 0.00002 0.00002 -0.00012 0.00002 -0.00002 0.00004 -0.00010 0.00008 -0.00005 0.00005 0.00004 -0.00003 -0.00007 0.00007 0.00005 -0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00053 -0.00051 -0.00057 0.00002 0.00012 0.00006 0.00058 0.00068 0.00062 0.00012 0.00014 0.00026 -0.00036 -0.00034 -0.00022 -0.00002 -0.00012 -0.00006 -0.00059 -0.00069 -0.00063 0.00000 0.00005 -0.00001 0.00055 0.00060 0.00054 0.00032 0.00024 0.00015 -0.00017 -0.00025 -0.00033 -0.00021 -0.00026 -0.00026 0.00034 0.00029 0.00029 0.00014 0.00026 -0.00040 -0.00029 0.00014 0.00025 0.00023 -0.00039 -0.00028 -0.00031 -0.00027 -0.00014 0.00027 0.00039 0.00001 0.00007 0.00004 0.00009 0.00015 0.00012 0.00009 0.00015 0.00012 -0.00002 -0.00009 -0.00010 -0.00005 -0.00012 -0.00014 -0.00008 -0.00014 -0.00016 0.00021 0.00008 0.00018 0.00019 0.00007 0.00016 0.00009 -0.00004 0.00006 -0.00002 0.00002 0.00010 -0.00006 -0.00002 0.00006 0.00006 0.00010 0.00018 0.00013 -0.00015 -0.00012 0.00013 -0.00012 -0.00014 0.00001 0.00001 0.00005 0.00006 -0.00022 0.00006 0.00004 -0.00021 0.00019 -0.00008 -0.00000 0.00020 -0.00007 -0.00000 -0.00006 0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00022 0.00020 -0.00001 0.00021 0.00022 -0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00007 0.00006 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00006 0.00004 0.00005 -0.00002 0.00002 0.00002 -0.00007 0.00006 -0.00000 -0.00002 -0.00005 0.00006 0.00005 0.00000 -0.00011 0.00005 -0.00004 0.00009 0.00002 0.00002 -0.00012 0.00002 -0.00002 0.00004 -0.00010 0.00008 -0.00005 0.00005 0.00004 -0.00003 -0.00007 0.00007 0.00005 -0.00006 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00053 -0.00051 -0.00057 0.00002 0.00012 0.00006 0.00058 0.00068 0.00062 0.00012 0.00014 0.00026 -0.00036 -0.00034 -0.00022 -0.00002 -0.00012 -0.00006 -0.00059 -0.00069 -0.00063 0.00000 0.00005 -0.00001 0.00055 0.00060 0.00054 0.00032 0.00024 0.00015 -0.00017 -0.00025 -0.00033 -0.00021 -0.00026 -0.00026 0.00034 0.00029 0.00029 0.00014 0.00026 -0.00040 -0.00029 0.00014 0.00025 0.00023 -0.00039 -0.00028 -0.00031 -0.00027 -0.00014 0.00027 0.00039 0.00001 0.00007 0.00004 0.00009 0.00015 0.00012 0.00009 0.00015 0.00012 -0.00002 -0.00009 -0.00010 -0.00005 -0.00012 -0.00014 -0.00008 -0.00014 -0.00016 0.00021 0.00008 0.00018 0.00019 0.00007 0.00016 0.00009 -0.00004 0.00006 -0.00002 0.00002 0.00010 -0.00006 -0.00002 0.00006 0.00006 0.00010 0.00018 3.42240 3.38786 3.41031 3.42240 3.41031 3.38786 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 1.90600 1.90199 1.93699 1.90185 1.90168 1.91500 1.90199 1.90600 1.93699 1.90185 1.91500 1.90168 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 -0.37133 1.82245 -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 -1.49278 2.58199 0.61533 1.57826 -0.63015 -2.59681 -0.01569 3.12740 -3.08717 0.05592 1.49278 -2.58199 -0.61533 -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 -1.13477 0.96454 3.04541 1.11590 -3.06797 -0.98710 3.10168 -1.08219 0.99868 1.13477 -3.04541 -0.96454 -1.11590 0.98710 3.06797 -3.10168 -0.99868 1.08219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.001380 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.431304e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 1.811 1.7929 1.8047 1.811 1.8047 1.7929 1.214 1.214 1.4665 1.4621 1.4437 1.4621 1.4665 1.4437 1.4525 1.3634 1.0094 1.4525 1.3634 1.0094 1.524 1.0898 1.1015 1.0996 1.0919 1.524 1.0919 1.0996 1.0898 1.1015 1.5636 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 36 111.7084 114.7635 117.668 111.7085 117.6671 114.7638 120.9924 119.7582 119.126 120.9927 119.7579 119.1261 109.5957 109.7351 111.2241 108.6201 109.1739 108.4423 109.7802 111.2567 108.7179 109.9371 108.6288 108.4609 109.7802 108.7179 111.2567 108.6288 109.9373 108.4609 109.596 109.7357 111.2241 108.6196 109.1736 108.4421 115.545 111.2036 108.7357 109.561 106.4101 104.7118 115.5445 111.202 108.7374 109.5598 106.4105 104.7133 109.2069 108.9733 110.9869 108.9635 108.9611 109.7185 108.9738 109.2073 110.9851 108.9643 109.7184 108.9615 124.4525 123.1509 112.3966 124.4526 123.1509 112.3965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -58.211 63.7083 -176.9145 164.5614 -73.5193 45.858 58.1045 177.2995 -62.7092 -166.023 -46.828 73.1633 113.3152 -120.9914 -6.2059 -21.2554 104.4379 -140.7766 -58.1046 -177.2996 62.7092 166.0233 46.8283 -73.1629 58.2105 176.9139 -63.7089 -164.5629 -45.8595 73.5177 21.2576 -104.4323 140.7802 -113.3126 120.9975 6.21 -85.5181 147.9519 35.2709 90.4084 -36.1216 -148.8026 -0.907 179.1723 -176.8588 3.2204 85.522 -147.9517 -35.2692 -90.4051 36.1213 148.8037 0.9141 -179.1789 176.8665 -3.2265 56.9571 -65.7464 175.7155 176.8365 54.133 -64.4052 -65.0911 172.2054 53.6673 -56.9564 -176.8364 65.0918 -175.7147 64.4052 -53.6665 65.747 -54.133 -172.2047 -65.0294 55.2597 174.4791 63.9254 -175.7855 -56.5661 177.7081 -62.0027 57.2167 65.0189 -174.4904 -55.2698 -63.933 56.5577 175.7782 -177.7166 -57.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2988.6405048915 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 -0.0586332926 0.000000 2.937739 0.000000 2.943117 2.928187 0.000000 8.491860 7.752823 9.340186 0.000000 9.340625 9.162827 10.940686 2.943127 0.000000 7.753353 8.085153 9.163092 2.937743 2.928202 0.000000 5.331987 5.318080 4.536722 6.521440 8.612352 6.269718 0.000000 6.521917 6.269775 8.612569 5.331988 4.536617 5.318022 8.355422 0.000000 3.197743 3.033989 4.063337 5.463092 6.881480 5.243713 3.406826 5.226549 0.000000 5.463400 5.243548 6.881481 3.197548 4.063329 3.034070 5.226368 3.406930 2.834132 0.000000 3.159078 4.038192 3.044083 7.250040 8.779126 6.547407 2.281471 7.496097 2.450020 4.950008 0.000000 7.250283 6.547135 8.779014 3.159097 3.043957 4.038173 7.495935 2.281471 4.949973 2.450010 7.278575 0.000000 5.292014 4.318062 6.230419 3.486869 5.013736 4.259853 4.916718 3.852312 2.446678 1.462063 4.775870 2.790637 0.000000 4.582298 3.608102 4.990301 4.375747 6.247763 4.874023 3.510514 5.164603 1.466544 2.440281 3.475354 4.301198 1.524046 0.000000 4.376103 4.873906 6.247867 4.582135 4.990420 3.608242 5.164407 3.510600 2.440285 1.466548 4.301222 3.475331 2.423756 2.859925 0.000000 3.487178 4.259784 5.013871 5.291788 6.230527 4.318259 3.852121 4.916832 1.462062 2.446680 2.790663 4.775845 2.866256 2.423751 1.524046 0.000000 2.784360 2.735091 2.757870 6.668406 8.271036 6.432100 2.808771 6.571535 1.443668 4.254235 1.452546 6.367513 3.753960 2.451247 3.774589 2.486368 0.000000 6.668732 6.431904 8.271030 2.784322 2.757864 2.735091 6.571349 2.808776 4.254231 1.443666 6.367551 1.452545 2.486356 3.774579 2.451253 3.753966 5.686216 0.000000 1.810987 1.792859 1.804720 7.876651 9.266106 7.664231 4.208733 6.816372 2.482277 5.207953 2.464830 7.048493 4.626808 3.574914 4.536289 3.459574 1.563554 6.556682 0.000000 7.876983 7.663990 9.266068 1.810986 1.804723 1.792856 6.816138 4.208698 5.207921 2.482246 7.048540 2.464805 3.459483 4.536210 3.574943 4.626830 6.556657 1.563546 7.650893 0.000000 4.521199 5.116793 3.983174 7.121797 8.893362 6.450750 1.213968 8.278960 3.246071 5.346629 1.363363 7.728992 5.208028 3.839603 4.945127 3.477272 2.451145 6.727984 3.691557 7.123758 0.000000 7.122071 6.450551 8.893317 4.521218 3.983065 5.116757 8.278848 1.213969 5.346644 3.246094 7.729015 1.363362 3.477320 4.945168 3.839596 5.208027 6.727994 2.451145 7.123767 3.691534 8.379430 0.000000 6.323176 5.063293 7.000710 2.807941 4.758995 4.342565 5.314166 4.298530 3.380208 2.097917 5.567384 2.702617 1.089768 2.137967 3.365950 3.838103 4.564328 2.672879 5.504205 3.283604 5.812585 3.623886 0.000000 5.043773 3.824302 6.145442 4.309173 5.480349 5.100193 5.642504 3.319927 2.729837 2.125341 5.170356 2.776524 1.101536 2.153799 2.720974 3.293518 3.972894 2.887124 4.478349 4.143053 5.822078 3.027188 1.777774 0.000000 4.986198 5.879524 7.037875 4.790067 4.697803 3.140935 5.701683 3.761065 3.375633 2.090649 4.859106 3.824600 3.358440 3.827119 1.091914 2.139663 4.599125 2.600812 5.383333 3.469608 5.402134 4.203993 4.173086 3.719074 0.000000 4.027467 4.491755 6.181279 5.277697 5.446139 4.530686 5.882640 2.884195 2.739540 2.128203 4.723959 3.491571 2.729667 3.301302 1.099620 2.162128 4.009704 2.847275 4.397228 4.236866 5.586650 3.451753 3.727752 2.564710 1.778161 0.000000 5.277862 4.530577 5.446043 4.027103 6.181169 4.491868 2.884089 5.882801 2.128201 2.739528 3.491619 4.723946 2.162126 1.099621 3.301292 2.729658 2.847281 4.009690 4.236853 4.397143 3.451780 5.586689 2.435765 3.064862 4.075016 4.004532 0.000000 4.790152 3.140789 4.697574 4.985811 7.037716 5.879623 3.761049 5.701919 2.090645 3.375632 3.824605 4.859081 2.139664 1.091914 3.827124 3.358435 2.600793 4.599114 3.469527 5.383232 4.204006 5.402191 2.479078 2.423021 4.847586 4.075034 1.778162 0.000000 2.808294 4.342551 4.759241 6.322966 7.000863 5.063494 4.298354 5.314258 2.097922 3.380206 2.702631 5.567348 3.838102 3.365947 2.137961 1.089766 2.672902 4.564329 3.283747 5.504240 3.623823 5.812564 4.860229 4.074723 2.479070 2.435760 3.727746 4.173087 0.000000 4.309454 5.100134 5.480491 5.043567 6.145570 3.824522 3.319690 5.642594 2.125341 2.729841 2.776574 5.170349 3.293522 2.720970 2.153796 1.101536 2.887141 3.972907 4.143141 4.478385 3.027146 5.822085 4.074728 3.988219 2.423011 3.064860 2.564700 3.719067 1.777770 0.000000 3.706791 2.860412 2.839001 6.656380 8.589690 6.818976 2.488602 7.121055 2.071005 4.660628 2.048968 6.654675 3.894149 2.430330 4.491933 3.307214 1.091897 6.080181 2.122280 6.837972 2.555533 7.111350 4.494314 4.172424 5.373826 4.780238 2.676175 2.205875 3.688695 3.540929 0.000000 6.656796 6.818858 8.589794 3.706781 2.839102 2.860360 7.120864 2.488570 4.660666 2.071026 6.654741 2.048972 3.307238 4.491955 2.430373 3.894188 6.080225 1.091897 6.838075 2.122294 7.111344 2.555534 3.688695 3.540964 2.205917 2.676223 4.780239 5.373854 4.494351 4.172449 6.632433 0.000000 2.760832 4.377837 3.115919 7.932077 9.199386 6.928751 3.162490 7.706634 3.019459 5.420816 1.009428 7.743115 5.412748 4.252290 4.527010 3.048948 2.141109 6.787376 2.643599 7.534334 2.053631 8.085546 6.294657 5.717929 4.951087 4.850852 4.355871 4.660735 2.583499 3.121605 2.924395 6.923079 0.000000 7.932247 6.928396 9.199164 2.760880 3.115714 4.377824 7.706458 3.162493 5.420733 3.019425 7.743080 1.009429 3.048864 4.526933 4.252248 5.412696 6.787286 2.141105 7.534208 2.643562 8.085502 2.053631 2.583421 3.121484 4.660726 4.355799 4.850801 4.950995 6.294596 5.717906 6.922953 2.924401 8.304899 0.000000 5.014761 6.033977 4.552680 7.862849 9.489076 6.869946 2.039452 9.036942 4.174944 6.124069 2.055603 8.554622 6.159484 4.863798 5.599218 4.133605 3.398033 7.452399 4.463203 7.763157 1.104295 9.209031 6.782108 6.793122 5.885335 6.270920 4.428536 5.294382 4.090501 3.567161 3.611493 7.737573 2.280315 8.955666 0.000000 7.863131 6.869794 9.489041 5.014801 4.552454 6.033921 9.036905 2.039452 6.124132 4.174991 8.554690 2.055601 4.133698 5.599315 4.863813 6.159516 7.452459 3.398033 7.763198 4.463153 9.209086 1.104295 4.090616 3.567255 5.294379 4.428533 6.271014 5.885458 6.782117 6.793161 7.737641 3.611478 8.955743 2.280316 10.091462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343349 0.0898945 0.0807745 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 -3520.53434630395 -3520.53434630 1 3.511056359049e+03 -1.431055500505e+04 4.290382428101e+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 75.63% 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 6.13D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.99D-03 6.70D-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= 4.15D-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= 2.31D-14 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. 261.669 -6.340 227.190 5.250 -1.138 208.459 331.327 -11.178 337.277 14.693 9.095 360.731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91416.400S Sat Nov 13 10:46:46 2021 -1.46630389e-04 2.43082171e-05 1.74657620e-05 2.61669458e+02 -6.34018112e+00 2.27190152e+02 5.24982587e+00 -1.13843567e+00 2.08458726e+02 -3.6166 -1.7992 -0.0011 -0.0011 0.0013 4.9801 17.4537 20.0233 27.7303 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 17.4537 20.0233 27.7266 35.9505 43.8475 47.8229 55.6148 86.9179 104.5330 135.5237 156.8448 163.1752 178.2662 179.5039 199.5137 207.3155 211.1829 232.5109 235.1762 250.3898 270.0541 282.8461 298.5822 302.7005 318.2177 325.9504 326.3850 362.2119 387.0853 401.0535 415.2484 444.0315 479.0049 491.3761 512.2685 520.7209 603.7851 608.5076 633.3159 686.3430 741.1688 743.3628 764.0502 764.2440 808.5547 808.9331 842.6462 869.0366 876.8189 975.0843 1009.2543 1016.2747 1022.6825 1022.8634 1043.8358 1050.5323 1070.2143 1073.7677 1089.1502 1095.0274 1160.6528 1178.7977 1180.1226 1189.9175 1195.3122 1229.9710 1251.1858 1308.2576 1333.0359 1333.2114 1343.2739 1369.6443 1373.9645 1387.8859 1410.6813 1411.2199 1415.9580 1418.2782 1439.1631 1446.7721 1490.7053 1494.8760 1504.4122 1510.4953 1516.8777 1517.4424 1763.9130 1764.8828 2956.6068 2957.8111 2961.9800 2962.0573 2985.9927 2986.7985 3075.5641 3075.6267 3084.9502 3085.4686 3105.3125 3106.0335 3614.8511 3614.8640 12.5065 12.3923 12.2990 9.9397 22.4595 12.7335 12.1716 3.6137 7.3233 8.7901 6.0601 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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/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triforine_RS CONF4 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 2988.6405048915 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 -0.0586332926 0.000000 2.937739 0.000000 2.943117 2.928187 0.000000 8.491860 7.752823 9.340186 0.000000 9.340625 9.162827 10.940686 2.943127 0.000000 7.753353 8.085153 9.163092 2.937743 2.928202 0.000000 5.331987 5.318080 4.536722 6.521440 8.612352 6.269718 0.000000 6.521917 6.269775 8.612569 5.331988 4.536617 5.318022 8.355422 0.000000 3.197743 3.033989 4.063337 5.463092 6.881480 5.243713 3.406826 5.226549 0.000000 5.463400 5.243548 6.881481 3.197548 4.063329 3.034070 5.226368 3.406930 2.834132 0.000000 3.159078 4.038192 3.044083 7.250040 8.779126 6.547407 2.281471 7.496097 2.450020 4.950008 0.000000 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4.208733 6.816372 2.482277 5.207953 2.464830 7.048493 4.626808 3.574914 4.536289 3.459574 1.563554 6.556682 0.000000 7.876983 7.663990 9.266068 1.810986 1.804723 1.792856 6.816138 4.208698 5.207921 2.482246 7.048540 2.464805 3.459483 4.536210 3.574943 4.626830 6.556657 1.563546 7.650893 0.000000 4.521199 5.116793 3.983174 7.121797 8.893362 6.450750 1.213968 8.278960 3.246071 5.346629 1.363363 7.728992 5.208028 3.839603 4.945127 3.477272 2.451145 6.727984 3.691557 7.123758 0.000000 7.122071 6.450551 8.893317 4.521218 3.983065 5.116757 8.278848 1.213969 5.346644 3.246094 7.729015 1.363362 3.477320 4.945168 3.839596 5.208027 6.727994 2.451145 7.123767 3.691534 8.379430 0.000000 6.323176 5.063293 7.000710 2.807941 4.758995 4.342565 5.314166 4.298530 3.380208 2.097917 5.567384 2.702617 1.089768 2.137967 3.365950 3.838103 4.564328 2.672879 5.504205 3.283604 5.812585 3.623886 0.000000 5.043773 3.824302 6.145442 4.309173 5.480349 5.100193 5.642504 3.319927 2.729837 2.125341 5.170356 2.776524 1.101536 2.153799 2.720974 3.293518 3.972894 2.887124 4.478349 4.143053 5.822078 3.027188 1.777774 0.000000 4.986198 5.879524 7.037875 4.790067 4.697803 3.140935 5.701683 3.761065 3.375633 2.090649 4.859106 3.824600 3.358440 3.827119 1.091914 2.139663 4.599125 2.600812 5.383333 3.469608 5.402134 4.203993 4.173086 3.719074 0.000000 4.027467 4.491755 6.181279 5.277697 5.446139 4.530686 5.882640 2.884195 2.739540 2.128203 4.723959 3.491571 2.729667 3.301302 1.099620 2.162128 4.009704 2.847275 4.397228 4.236866 5.586650 3.451753 3.727752 2.564710 1.778161 0.000000 5.277862 4.530577 5.446043 4.027103 6.181169 4.491868 2.884089 5.882801 2.128201 2.739528 3.491619 4.723946 2.162126 1.099621 3.301292 2.729658 2.847281 4.009690 4.236853 4.397143 3.451780 5.586689 2.435765 3.064862 4.075016 4.004532 0.000000 4.790152 3.140789 4.697574 4.985811 7.037716 5.879623 3.761049 5.701919 2.090645 3.375632 3.824605 4.859081 2.139664 1.091914 3.827124 3.358435 2.600793 4.599114 3.469527 5.383232 4.204006 5.402191 2.479078 2.423021 4.847586 4.075034 1.778162 0.000000 2.808294 4.342551 4.759241 6.322966 7.000863 5.063494 4.298354 5.314258 2.097922 3.380206 2.702631 5.567348 3.838102 3.365947 2.137961 1.089766 2.672902 4.564329 3.283747 5.504240 3.623823 5.812564 4.860229 4.074723 2.479070 2.435760 3.727746 4.173087 0.000000 4.309454 5.100134 5.480491 5.043567 6.145570 3.824522 3.319690 5.642594 2.125341 2.729841 2.776574 5.170349 3.293522 2.720970 2.153796 1.101536 2.887141 3.972907 4.143141 4.478385 3.027146 5.822085 4.074728 3.988219 2.423011 3.064860 2.564700 3.719067 1.777770 0.000000 3.706791 2.860412 2.839001 6.656380 8.589690 6.818976 2.488602 7.121055 2.071005 4.660628 2.048968 6.654675 3.894149 2.430330 4.491933 3.307214 1.091897 6.080181 2.122280 6.837972 2.555533 7.111350 4.494314 4.172424 5.373826 4.780238 2.676175 2.205875 3.688695 3.540929 0.000000 6.656796 6.818858 8.589794 3.706781 2.839102 2.860360 7.120864 2.488570 4.660666 2.071026 6.654741 2.048972 3.307238 4.491955 2.430373 3.894188 6.080225 1.091897 6.838075 2.122294 7.111344 2.555534 3.688695 3.540964 2.205917 2.676223 4.780239 5.373854 4.494351 4.172449 6.632433 0.000000 2.760832 4.377837 3.115919 7.932077 9.199386 6.928751 3.162490 7.706634 3.019459 5.420816 1.009428 7.743115 5.412748 4.252290 4.527010 3.048948 2.141109 6.787376 2.643599 7.534334 2.053631 8.085546 6.294657 5.717929 4.951087 4.850852 4.355871 4.660735 2.583499 3.121605 2.924395 6.923079 0.000000 7.932247 6.928396 9.199164 2.760880 3.115714 4.377824 7.706458 3.162493 5.420733 3.019425 7.743080 1.009429 3.048864 4.526933 4.252248 5.412696 6.787286 2.141105 7.534208 2.643562 8.085502 2.053631 2.583421 3.121484 4.660726 4.355799 4.850801 4.950995 6.294596 5.717906 6.922953 2.924401 8.304899 0.000000 5.014761 6.033977 4.552680 7.862849 9.489076 6.869946 2.039452 9.036942 4.174944 6.124069 2.055603 8.554622 6.159484 4.863798 5.599218 4.133605 3.398033 7.452399 4.463203 7.763157 1.104295 9.209031 6.782108 6.793122 5.885335 6.270920 4.428536 5.294382 4.090501 3.567161 3.611493 7.737573 2.280315 8.955666 0.000000 7.863131 6.869794 9.489041 5.014801 4.552454 6.033921 9.036905 2.039452 6.124132 4.174991 8.554690 2.055601 4.133698 5.599315 4.863813 6.159516 7.452459 3.398033 7.763198 4.463153 9.209086 1.104295 4.090616 3.567255 5.294379 4.428533 6.271014 5.885458 6.782117 6.793161 7.737641 3.611478 8.955743 2.280316 10.091462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343349 0.0898945 0.0807745 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 -3520.53434630385 -3520.53434630 1 3.511056359432e+03 -1.431055500345e+04 4.290382426120e+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. PT670.500S Sat Nov 13 10:47:35 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Wavefunction triforine_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5343463 RMSD=3.246e-09 Dipole=0.0001452,0.0000198,0.0000301 Quadrupole=2.6774147,12.8252164,-15.5026311,-13.0918191,2.1737068,-3.7044902 PG=C01 [X(C10H14Cl6N4O2)] 0 3.8223222296 -0.7774558316 -1.6780329276 0 3.2299140879 2.0712075313 -1.2724700728 0 5.4052003106 0.8104711256 0.2285142365 0 -3.8217680918 0.7770851731 1.6780016295 0 -5.4050800532 -0.8105172341 -0.2284714673 0 -3.2299434238 -2.071695603 1.2723864329 0 2.3735652267 -0.2648435226 3.4276906486 0 -2.3735464142 0.2640805397 -3.4278361394 0 1.3967310063 0.1460971624 0.1898847225 0 -1.3965325969 -0.1466602218 -0.1899495691 0 3.2172440964 -0.9398712121 1.4182992278 0 -3.216986127 0.9393254136 -1.4184169665 0 -0.8087513592 1.1824035209 -0.0295413967 0 0.4568444475 1.083196895 0.8137514051 0 -0.4566465094 -1.0837678705 -0.8138146204 0 0.8089530245 -1.1829661238 0.0294735541 0 2.749554451 0.2251776112 0.6876709645 0 -2.7493518901 -0.2257170968 -0.6877460076 0 3.7559161645 0.5616871181 -0.4606747881 0 -3.7557088926 -0.5620702024 0.460639426 0 2.9697560272 -1.0781854524 2.7518574942 0 -2.9695436685 1.0775552091 -2.751991495 0 -1.5151272809 1.8382450646 0.4788861533 0 -0.559272625 1.6285185503 -1.00530925 0 -0.9234325135 -2.0698150702 -0.8596252114 0 -0.2020072304 -0.7711942004 -1.8368598562 0 0.2021975168 0.7706146987 1.8367926349 0 0.9236312124 2.0692432352 0.859574178 0 1.515320782 -1.8388118232 -0.4789563714 0 0.5594759643 -1.6290852262 1.0052403543 0 2.8212862446 1.0700214452 1.3756623168 0 -2.8211404149 -1.0705920986 -1.3756936932 0 3.6794523595 -1.6889130285 0.9240871934 0 -3.6791282623 1.6884209007 -0.9242237946 0 3.3755233572 -2.0208457592 3.1595474496 0 -3.3753638065 2.0201695122 -3.1597348943 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/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triforine_RS CONF4 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 2988.6405048915 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 -0.0586332926 0.000000 2.937739 0.000000 2.943117 2.928187 0.000000 8.491860 7.752823 9.340186 0.000000 9.340625 9.162827 10.940686 2.943127 0.000000 7.753353 8.085153 9.163092 2.937743 2.928202 0.000000 5.331987 5.318080 4.536722 6.521440 8.612352 6.269718 0.000000 6.521917 6.269775 8.612569 5.331988 4.536617 5.318022 8.355422 0.000000 3.197743 3.033989 4.063337 5.463092 6.881480 5.243713 3.406826 5.226549 0.000000 5.463400 5.243548 6.881481 3.197548 4.063329 3.034070 5.226368 3.406930 2.834132 0.000000 3.159078 4.038192 3.044083 7.250040 8.779126 6.547407 2.281471 7.496097 2.450020 4.950008 0.000000 7.250283 6.547135 8.779014 3.159097 3.043957 4.038173 7.495935 2.281471 4.949973 2.450010 7.278575 0.000000 5.292014 4.318062 6.230419 3.486869 5.013736 4.259853 4.916718 3.852312 2.446678 1.462063 4.775870 2.790637 0.000000 4.582298 3.608102 4.990301 4.375747 6.247763 4.874023 3.510514 5.164603 1.466544 2.440281 3.475354 4.301198 1.524046 0.000000 4.376103 4.873906 6.247867 4.582135 4.990420 3.608242 5.164407 3.510600 2.440285 1.466548 4.301222 3.475331 2.423756 2.859925 0.000000 3.487178 4.259784 5.013871 5.291788 6.230527 4.318259 3.852121 4.916832 1.462062 2.446680 2.790663 4.775845 2.866256 2.423751 1.524046 0.000000 2.784360 2.735091 2.757870 6.668406 8.271036 6.432100 2.808771 6.571535 1.443668 4.254235 1.452546 6.367513 3.753960 2.451247 3.774589 2.486368 0.000000 6.668732 6.431904 8.271030 2.784322 2.757864 2.735091 6.571349 2.808776 4.254231 1.443666 6.367551 1.452545 2.486356 3.774579 2.451253 3.753966 5.686216 0.000000 1.810987 1.792859 1.804720 7.876651 9.266106 7.664231 4.208733 6.816372 2.482277 5.207953 2.464830 7.048493 4.626808 3.574914 4.536289 3.459574 1.563554 6.556682 0.000000 7.876983 7.663990 9.266068 1.810986 1.804723 1.792856 6.816138 4.208698 5.207921 2.482246 7.048540 2.464805 3.459483 4.536210 3.574943 4.626830 6.556657 1.563546 7.650893 0.000000 4.521199 5.116793 3.983174 7.121797 8.893362 6.450750 1.213968 8.278960 3.246071 5.346629 1.363363 7.728992 5.208028 3.839603 4.945127 3.477272 2.451145 6.727984 3.691557 7.123758 0.000000 7.122071 6.450551 8.893317 4.521218 3.983065 5.116757 8.278848 1.213969 5.346644 3.246094 7.729015 1.363362 3.477320 4.945168 3.839596 5.208027 6.727994 2.451145 7.123767 3.691534 8.379430 0.000000 6.323176 5.063293 7.000710 2.807941 4.758995 4.342565 5.314166 4.298530 3.380208 2.097917 5.567384 2.702617 1.089768 2.137967 3.365950 3.838103 4.564328 2.672879 5.504205 3.283604 5.812585 3.623886 0.000000 5.043773 3.824302 6.145442 4.309173 5.480349 5.100193 5.642504 3.319927 2.729837 2.125341 5.170356 2.776524 1.101536 2.153799 2.720974 3.293518 3.972894 2.887124 4.478349 4.143053 5.822078 3.027188 1.777774 0.000000 4.986198 5.879524 7.037875 4.790067 4.697803 3.140935 5.701683 3.761065 3.375633 2.090649 4.859106 3.824600 3.358440 3.827119 1.091914 2.139663 4.599125 2.600812 5.383333 3.469608 5.402134 4.203993 4.173086 3.719074 0.000000 4.027467 4.491755 6.181279 5.277697 5.446139 4.530686 5.882640 2.884195 2.739540 2.128203 4.723959 3.491571 2.729667 3.301302 1.099620 2.162128 4.009704 2.847275 4.397228 4.236866 5.586650 3.451753 3.727752 2.564710 1.778161 0.000000 5.277862 4.530577 5.446043 4.027103 6.181169 4.491868 2.884089 5.882801 2.128201 2.739528 3.491619 4.723946 2.162126 1.099621 3.301292 2.729658 2.847281 4.009690 4.236853 4.397143 3.451780 5.586689 2.435765 3.064862 4.075016 4.004532 0.000000 4.790152 3.140789 4.697574 4.985811 7.037716 5.879623 3.761049 5.701919 2.090645 3.375632 3.824605 4.859081 2.139664 1.091914 3.827124 3.358435 2.600793 4.599114 3.469527 5.383232 4.204006 5.402191 2.479078 2.423021 4.847586 4.075034 1.778162 0.000000 2.808294 4.342551 4.759241 6.322966 7.000863 5.063494 4.298354 5.314258 2.097922 3.380206 2.702631 5.567348 3.838102 3.365947 2.137961 1.089766 2.672902 4.564329 3.283747 5.504240 3.623823 5.812564 4.860229 4.074723 2.479070 2.435760 3.727746 4.173087 0.000000 4.309454 5.100134 5.480491 5.043567 6.145570 3.824522 3.319690 5.642594 2.125341 2.729841 2.776574 5.170349 3.293522 2.720970 2.153796 1.101536 2.887141 3.972907 4.143141 4.478385 3.027146 5.822085 4.074728 3.988219 2.423011 3.064860 2.564700 3.719067 1.777770 0.000000 3.706791 2.860412 2.839001 6.656380 8.589690 6.818976 2.488602 7.121055 2.071005 4.660628 2.048968 6.654675 3.894149 2.430330 4.491933 3.307214 1.091897 6.080181 2.122280 6.837972 2.555533 7.111350 4.494314 4.172424 5.373826 4.780238 2.676175 2.205875 3.688695 3.540929 0.000000 6.656796 6.818858 8.589794 3.706781 2.839102 2.860360 7.120864 2.488570 4.660666 2.071026 6.654741 2.048972 3.307238 4.491955 2.430373 3.894188 6.080225 1.091897 6.838075 2.122294 7.111344 2.555534 3.688695 3.540964 2.205917 2.676223 4.780239 5.373854 4.494351 4.172449 6.632433 0.000000 2.760832 4.377837 3.115919 7.932077 9.199386 6.928751 3.162490 7.706634 3.019459 5.420816 1.009428 7.743115 5.412748 4.252290 4.527010 3.048948 2.141109 6.787376 2.643599 7.534334 2.053631 8.085546 6.294657 5.717929 4.951087 4.850852 4.355871 4.660735 2.583499 3.121605 2.924395 6.923079 0.000000 7.932247 6.928396 9.199164 2.760880 3.115714 4.377824 7.706458 3.162493 5.420733 3.019425 7.743080 1.009429 3.048864 4.526933 4.252248 5.412696 6.787286 2.141105 7.534208 2.643562 8.085502 2.053631 2.583421 3.121484 4.660726 4.355799 4.850801 4.950995 6.294596 5.717906 6.922953 2.924401 8.304899 0.000000 5.014761 6.033977 4.552680 7.862849 9.489076 6.869946 2.039452 9.036942 4.174944 6.124069 2.055603 8.554622 6.159484 4.863798 5.599218 4.133605 3.398033 7.452399 4.463203 7.763157 1.104295 9.209031 6.782108 6.793122 5.885335 6.270920 4.428536 5.294382 4.090501 3.567161 3.611493 7.737573 2.280315 8.955666 0.000000 7.863131 6.869794 9.489041 5.014801 4.552454 6.033921 9.036905 2.039452 6.124132 4.174991 8.554690 2.055601 4.133698 5.599315 4.863813 6.159516 7.452459 3.398033 7.763198 4.463153 9.209086 1.104295 4.090616 3.567255 5.294379 4.428533 6.271014 5.885458 6.782117 6.793161 7.737641 3.611478 8.955743 2.280316 10.091462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343349 0.0898945 0.0807745 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 -3520.53434630385 -3520.53434630 1 3.511056359432e+03 -1.431055500345e+04 4.290382426120e+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 4.2282 293.23 0.0000 0.000 109 112 0.31600 110 111 0.62918 -3520.37896285 2 Singlet-A 4.2327 292.92 0.0395 0.000 109 111 0.35470 110 112 0.60857 3 Singlet-A 4.5854 270.39 0.0068 0.000 109 111 0.60939 110 112 -0.35684 4 Singlet-A 4.5995 269.56 0.0000 0.000 109 112 0.62951 110 111 -0.31911 5 Singlet-A 5.1210 242.11 0.0137 0.000 109 114 0.29501 109 115 -0.14722 110 113 0.61642 6 Singlet-A 5.1288 241.74 0.0000 0.000 109 113 0.32031 109 116 -0.13540 110 114 0.60524 7 Singlet-A 5.1726 239.69 0.0000 0.000 109 113 -0.18005 109 116 -0.28303 110 114 0.10484 110 115 0.60369 8 Singlet-A 5.1987 238.49 0.0236 0.000 109 114 -0.21684 109 115 -0.34462 110 116 0.56473 9 Singlet-A 5.4888 225.89 0.0000 0.000 107 111 0.19171 107 114 0.20665 107 117 0.16336 108 112 -0.21063 108 113 -0.17333 108 118 0.12008 108 120 -0.14239 109 113 0.41643 110 114 -0.25047 110 115 0.12619 10 Singlet-A 5.4897 225.85 0.0010 0.000 107 112 0.22154 107 113 0.20824 107 118 -0.14455 107 120 0.16460 108 111 -0.21907 108 114 -0.23971 108 117 -0.18966 109 114 0.33595 110 113 -0.18651 110 116 0.12379 PT51192S Sat Nov 13 11:40:57 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Electronic spectrum triforine_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5343463 RMSD=3.956e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 3.8223222296 -0.7774558316 -1.6780329276 0 3.2299140879 2.0712075313 -1.2724700728 0 5.4052003106 0.8104711256 0.2285142365 0 -3.8217680918 0.7770851731 1.6780016295 0 -5.4050800532 -0.8105172341 -0.2284714673 0 -3.2299434238 -2.071695603 1.2723864329 0 2.3735652267 -0.2648435226 3.4276906486 0 -2.3735464142 0.2640805397 -3.4278361394 0 1.3967310063 0.1460971624 0.1898847225 0 -1.3965325969 -0.1466602218 -0.1899495691 0 3.2172440964 -0.9398712121 1.4182992278 0 -3.216986127 0.9393254136 -1.4184169665 0 -0.8087513592 1.1824035209 -0.0295413967 0 0.4568444475 1.083196895 0.8137514051 0 -0.4566465094 -1.0837678705 -0.8138146204 0 0.8089530245 -1.1829661238 0.0294735541 0 2.749554451 0.2251776112 0.6876709645 0 -2.7493518901 -0.2257170968 -0.6877460076 0 3.7559161645 0.5616871181 -0.4606747881 0 -3.7557088926 -0.5620702024 0.460639426 0 2.9697560272 -1.0781854524 2.7518574942 0 -2.9695436685 1.0775552091 -2.751991495 0 -1.5151272809 1.8382450646 0.4788861533 0 -0.559272625 1.6285185503 -1.00530925 0 -0.9234325135 -2.0698150702 -0.8596252114 0 -0.2020072304 -0.7711942004 -1.8368598562 0 0.2021975168 0.7706146987 1.8367926349 0 0.9236312124 2.0692432352 0.859574178 0 1.515320782 -1.8388118232 -0.4789563714 0 0.5594759643 -1.6290852262 1.0052403543 0 2.8212862446 1.0700214452 1.3756623168 0 -2.8211404149 -1.0705920986 -1.3756936932 0 3.6794523595 -1.6889130285 0.9240871934 0 -3.6791282623 1.6884209007 -0.9242237946 0 3.3755233572 -2.0208457592 3.1595474496 0 -3.3753638065 2.0201695122 -3.1597348943 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/CONF4/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triforine_RS CONF4 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 2988.6405048915 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 -0.0586332926 0.000000 2.937739 0.000000 2.943117 2.928187 0.000000 8.491860 7.752823 9.340186 0.000000 9.340625 9.162827 10.940686 2.943127 0.000000 7.753353 8.085153 9.163092 2.937743 2.928202 0.000000 5.331987 5.318080 4.536722 6.521440 8.612352 6.269718 0.000000 6.521917 6.269775 8.612569 5.331988 4.536617 5.318022 8.355422 0.000000 3.197743 3.033989 4.063337 5.463092 6.881480 5.243713 3.406826 5.226549 0.000000 5.463400 5.243548 6.881481 3.197548 4.063329 3.034070 5.226368 3.406930 2.834132 0.000000 3.159078 4.038192 3.044083 7.250040 8.779126 6.547407 2.281471 7.496097 2.450020 4.950008 0.000000 7.250283 6.547135 8.779014 3.159097 3.043957 4.038173 7.495935 2.281471 4.949973 2.450010 7.278575 0.000000 5.292014 4.318062 6.230419 3.486869 5.013736 4.259853 4.916718 3.852312 2.446678 1.462063 4.775870 2.790637 0.000000 4.582298 3.608102 4.990301 4.375747 6.247763 4.874023 3.510514 5.164603 1.466544 2.440281 3.475354 4.301198 1.524046 0.000000 4.376103 4.873906 6.247867 4.582135 4.990420 3.608242 5.164407 3.510600 2.440285 1.466548 4.301222 3.475331 2.423756 2.859925 0.000000 3.487178 4.259784 5.013871 5.291788 6.230527 4.318259 3.852121 4.916832 1.462062 2.446680 2.790663 4.775845 2.866256 2.423751 1.524046 0.000000 2.784360 2.735091 2.757870 6.668406 8.271036 6.432100 2.808771 6.571535 1.443668 4.254235 1.452546 6.367513 3.753960 2.451247 3.774589 2.486368 0.000000 6.668732 6.431904 8.271030 2.784322 2.757864 2.735091 6.571349 2.808776 4.254231 1.443666 6.367551 1.452545 2.486356 3.774579 2.451253 3.753966 5.686216 0.000000 1.810987 1.792859 1.804720 7.876651 9.266106 7.664231 4.208733 6.816372 2.482277 5.207953 2.464830 7.048493 4.626808 3.574914 4.536289 3.459574 1.563554 6.556682 0.000000 7.876983 7.663990 9.266068 1.810986 1.804723 1.792856 6.816138 4.208698 5.207921 2.482246 7.048540 2.464805 3.459483 4.536210 3.574943 4.626830 6.556657 1.563546 7.650893 0.000000 4.521199 5.116793 3.983174 7.121797 8.893362 6.450750 1.213968 8.278960 3.246071 5.346629 1.363363 7.728992 5.208028 3.839603 4.945127 3.477272 2.451145 6.727984 3.691557 7.123758 0.000000 7.122071 6.450551 8.893317 4.521218 3.983065 5.116757 8.278848 1.213969 5.346644 3.246094 7.729015 1.363362 3.477320 4.945168 3.839596 5.208027 6.727994 2.451145 7.123767 3.691534 8.379430 0.000000 6.323176 5.063293 7.000710 2.807941 4.758995 4.342565 5.314166 4.298530 3.380208 2.097917 5.567384 2.702617 1.089768 2.137967 3.365950 3.838103 4.564328 2.672879 5.504205 3.283604 5.812585 3.623886 0.000000 5.043773 3.824302 6.145442 4.309173 5.480349 5.100193 5.642504 3.319927 2.729837 2.125341 5.170356 2.776524 1.101536 2.153799 2.720974 3.293518 3.972894 2.887124 4.478349 4.143053 5.822078 3.027188 1.777774 0.000000 4.986198 5.879524 7.037875 4.790067 4.697803 3.140935 5.701683 3.761065 3.375633 2.090649 4.859106 3.824600 3.358440 3.827119 1.091914 2.139663 4.599125 2.600812 5.383333 3.469608 5.402134 4.203993 4.173086 3.719074 0.000000 4.027467 4.491755 6.181279 5.277697 5.446139 4.530686 5.882640 2.884195 2.739540 2.128203 4.723959 3.491571 2.729667 3.301302 1.099620 2.162128 4.009704 2.847275 4.397228 4.236866 5.586650 3.451753 3.727752 2.564710 1.778161 0.000000 5.277862 4.530577 5.446043 4.027103 6.181169 4.491868 2.884089 5.882801 2.128201 2.739528 3.491619 4.723946 2.162126 1.099621 3.301292 2.729658 2.847281 4.009690 4.236853 4.397143 3.451780 5.586689 2.435765 3.064862 4.075016 4.004532 0.000000 4.790152 3.140789 4.697574 4.985811 7.037716 5.879623 3.761049 5.701919 2.090645 3.375632 3.824605 4.859081 2.139664 1.091914 3.827124 3.358435 2.600793 4.599114 3.469527 5.383232 4.204006 5.402191 2.479078 2.423021 4.847586 4.075034 1.778162 0.000000 2.808294 4.342551 4.759241 6.322966 7.000863 5.063494 4.298354 5.314258 2.097922 3.380206 2.702631 5.567348 3.838102 3.365947 2.137961 1.089766 2.672902 4.564329 3.283747 5.504240 3.623823 5.812564 4.860229 4.074723 2.479070 2.435760 3.727746 4.173087 0.000000 4.309454 5.100134 5.480491 5.043567 6.145570 3.824522 3.319690 5.642594 2.125341 2.729841 2.776574 5.170349 3.293522 2.720970 2.153796 1.101536 2.887141 3.972907 4.143141 4.478385 3.027146 5.822085 4.074728 3.988219 2.423011 3.064860 2.564700 3.719067 1.777770 0.000000 3.706791 2.860412 2.839001 6.656380 8.589690 6.818976 2.488602 7.121055 2.071005 4.660628 2.048968 6.654675 3.894149 2.430330 4.491933 3.307214 1.091897 6.080181 2.122280 6.837972 2.555533 7.111350 4.494314 4.172424 5.373826 4.780238 2.676175 2.205875 3.688695 3.540929 0.000000 6.656796 6.818858 8.589794 3.706781 2.839102 2.860360 7.120864 2.488570 4.660666 2.071026 6.654741 2.048972 3.307238 4.491955 2.430373 3.894188 6.080225 1.091897 6.838075 2.122294 7.111344 2.555534 3.688695 3.540964 2.205917 2.676223 4.780239 5.373854 4.494351 4.172449 6.632433 0.000000 2.760832 4.377837 3.115919 7.932077 9.199386 6.928751 3.162490 7.706634 3.019459 5.420816 1.009428 7.743115 5.412748 4.252290 4.527010 3.048948 2.141109 6.787376 2.643599 7.534334 2.053631 8.085546 6.294657 5.717929 4.951087 4.850852 4.355871 4.660735 2.583499 3.121605 2.924395 6.923079 0.000000 7.932247 6.928396 9.199164 2.760880 3.115714 4.377824 7.706458 3.162493 5.420733 3.019425 7.743080 1.009429 3.048864 4.526933 4.252248 5.412696 6.787286 2.141105 7.534208 2.643562 8.085502 2.053631 2.583421 3.121484 4.660726 4.355799 4.850801 4.950995 6.294596 5.717906 6.922953 2.924401 8.304899 0.000000 5.014761 6.033977 4.552680 7.862849 9.489076 6.869946 2.039452 9.036942 4.174944 6.124069 2.055603 8.554622 6.159484 4.863798 5.599218 4.133605 3.398033 7.452399 4.463203 7.763157 1.104295 9.209031 6.782108 6.793122 5.885335 6.270920 4.428536 5.294382 4.090501 3.567161 3.611493 7.737573 2.280315 8.955666 0.000000 7.863131 6.869794 9.489041 5.014801 4.552454 6.033921 9.036905 2.039452 6.124132 4.174991 8.554690 2.055601 4.133698 5.599315 4.863813 6.159516 7.452459 3.398033 7.763198 4.463153 9.209086 1.104295 4.090616 3.567255 5.294379 4.428533 6.271014 5.885458 6.782117 6.793161 7.737641 3.611478 8.955743 2.280316 10.091462 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3343349 0.0898945 0.0807745 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 -3520.53794684269 -3520.61086755025 -0.072920707559 -3520.60818294248 0.002684607771 -3520.61203527544 -0.003852332962 -3520.61210734356 -0.000072068121 -3520.61211350075 -0.000006157188 -3520.61211631090 -0.000002810148 -3520.61211635969 -0.000000048790 -3520.61211636773 -0.000000008036 -3520.61211636748 0.000000000243 -3520.61211636830 -0.000000000820 -3520.61211636835 -0.000000000050 -3520.61211636824 0.000000000116 -3520.61211637 13 3.510780323376e+03 -1.431095759158e+04 4.290983280240e+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. PT38739.100S Sat Nov 13 12:21:23 2021 GINC-BELVIS28 PAULAPLA 13-Nov-2021 0 Single Point triforine_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6121164 RMSD=1.271e-09 Dipole=0.0001438,0.000024,0.00003 Quadrupole=2.9978271,12.2406267,-15.2384538,-12.6884475,1.5567207,-3.6866521 PG=C01 [X(C10H14Cl6N4O2)] 0 3.8223222296 -0.7774558316 -1.6780329276 0 3.2299140879 2.0712075313 -1.2724700728 0 5.4052003106 0.8104711256 0.2285142365 0 -3.8217680918 0.7770851731 1.6780016295 0 -5.4050800532 -0.8105172341 -0.2284714673 0 -3.2299434238 -2.071695603 1.2723864329 0 2.3735652267 -0.2648435226 3.4276906486 0 -2.3735464142 0.2640805397 -3.4278361394 0 1.3967310063 0.1460971624 0.1898847225 0 -1.3965325969 -0.1466602218 -0.1899495691 0 3.2172440964 -0.9398712121 1.4182992278 0 -3.216986127 0.9393254136 -1.4184169665 0 -0.8087513592 1.1824035209 -0.0295413967 0 0.4568444475 1.083196895 0.8137514051 0 -0.4566465094 -1.0837678705 -0.8138146204 0 0.8089530245 -1.1829661238 0.0294735541 0 2.749554451 0.2251776112 0.6876709645 0 -2.7493518901 -0.2257170968 -0.6877460076 0 3.7559161645 0.5616871181 -0.4606747881 0 -3.7557088926 -0.5620702024 0.460639426 0 2.9697560272 -1.0781854524 2.7518574942 0 -2.9695436685 1.0775552091 -2.751991495 0 -1.5151272809 1.8382450646 0.4788861533 0 -0.559272625 1.6285185503 -1.00530925 0 -0.9234325135 -2.0698150702 -0.8596252114 0 -0.2020072304 -0.7711942004 -1.8368598562 0 0.2021975168 0.7706146987 1.8367926349 0 0.9236312124 2.0692432352 0.859574178 0 1.515320782 -1.8388118232 -0.4789563714 0 0.5594759643 -1.6290852262 1.0052403543 0 2.8212862446 1.0700214452 1.3756623168 0 -2.8211404149 -1.0705920986 -1.3756936932 0 3.6794523595 -1.6889130285 0.9240871934 0 -3.6791282623 1.6884209007 -0.9242237946 0 3.3755233572 -2.0208457592 3.1595474496 0 -3.3753638065 2.0201695122 -3.1597348943