Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF23 water EM64L-G16RevC.01 15-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 scrf=(smd,Solvent=Water) opt freq 420.8506 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9803,-1.732,-.5685;3.368,.7052,-1.9584;5.3571,.693,.1148;-3.9797,1.7337,.5636;-5.3573,-.6933,-.1099;-3.3643,-.6994,1.9597;3.5954,1.6439,3.0988;-3.6036,-1.6509,-3.0946;1.3456,.1836,.363;-1.3462,-.1858,-.367;3.0961,-.2399,1.9168;-3.0998,.2354,-1.9184;-.6216,-1.2346,.3263;.8622,-1.1395,.0178;-.8626,1.1375,-.0224;.6213,1.2323,-.3308;2.7151,.3972,.6834;-2.7166,-.3991,-.6844;3.791,.022,-.3885;-3.7903,-.0208,.3886;3.4933,.4335,3.0102;-3.5007,-.4403,-3.009;-.9858,-2.2075,-.0078;-.7491,-1.1923,1.4136;-1.366,1.897,-.6211;-1.0351,1.383,1.0333;1.0348,-1.3845,-1.038;1.3658,-1.8993,.616;.9855,2.2053,.0028;.749,1.1894,-1.4181;2.8425,1.4718,.8249;-2.8449,-1.4739,-.8233;3.0469,-1.2451,1.9904;-3.0488,1.2403,-1.9949;3.7298,-.2438,3.8403;-3.7356,.235,-3.8413; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837392/Gau-28350.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837392/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF23/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF23 water 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 1.7733 1.7636 1.7766 1.7734 1.7766 1.7636 1.2179 1.2179 1.4503 1.4511 1.4226 1.4511 1.4504 1.4227 1.4396 1.3441 1.009 1.4396 1.3441 1.009 1.5186 1.0912 1.0956 1.0975 1.0902 1.5186 1.0903 1.0975 1.0912 1.0956 1.5644 1.0914 1.5644 1.0913 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 112.2847 120.7538 118.6634 112.2978 118.6298 120.73 123.6009 119.3684 117.0131 123.5964 119.3707 117.0144 110.2179 109.3609 112.8399 108.6469 108.2327 107.424 109.5369 112.3475 110.566 109.5738 107.2302 107.4378 109.5479 110.5576 112.3493 107.2312 109.566 107.4398 110.2107 109.3705 112.8321 108.6475 108.2391 107.4228 112.4154 118.1496 106.8215 107.3901 107.0857 104.1641 112.4299 118.154 106.8206 107.377 107.0784 104.1645 108.5685 107.9517 112.346 108.4976 110.6123 108.76 107.9395 108.5728 112.3479 108.5072 108.7493 110.6192 125.5839 122.709 111.706 125.5856 122.709 111.7053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -57.2222 64.7988 -175.1812 154.8842 -83.0949 36.9252 57.5993 176.9792 -63.523 -153.7692 -34.3894 85.1084 -67.2968 58.6746 175.5272 146.7923 -87.2363 29.6163 -57.5501 -176.9277 63.5745 153.9009 34.5232 -84.9746 57.1679 175.1298 -64.8522 -155.0259 -37.064 82.954 -146.7157 87.3141 -29.5409 67.4516 -58.5186 -175.3736 -115.5304 112.8666 1.4883 62.9013 -68.7018 179.92 -0.7945 179.574 -179.2604 1.1081 115.5871 -112.8036 -1.4341 -62.8025 68.8069 -179.8236 0.7251 -179.4145 179.1498 -0.9898 55.9731 -67.694 175.9935 175.7837 52.1166 -64.1959 -67.8635 168.4694 52.1569 -55.9681 -175.7865 67.8585 -175.9852 64.1964 -52.1586 67.7034 -52.1149 -168.4699 -72.3006 49.1961 168.2565 56.0713 177.5681 -63.3715 169.4351 -69.0682 49.9922 72.3721 -168.2061 -49.1365 -56.0116 63.4101 -177.5202 -169.362 -49.9403 69.1293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2988.1582872257 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= 1.43D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00538 0.00714 0.00859 0.01096 0.01170 0.01241 0.01378 0.01463 0.01677 0.01741 0.01807 0.01830 0.02431 0.02442 0.02472 0.03069 0.04304 0.04346 0.04828 0.05071 0.05466 0.05643 0.05647 0.05925 0.06041 0.06247 0.06334 0.07081 0.07331 0.08051 0.08172 0.08386 0.08696 0.08823 0.08939 0.08984 0.09011 0.09118 0.09374 0.09792 0.10150 0.12659 0.15448 0.15526 0.15974 0.16000 0.16016 0.17110 0.18303 0.19830 0.19919 0.21250 0.21409 0.21766 0.21885 0.22006 0.22039 0.22344 0.22680 0.25000 0.25030 0.25524 0.26456 0.26978 0.27281 0.28052 0.28299 0.28754 0.28935 0.29195 0.29845 0.30521 0.31807 0.33620 0.33923 0.33962 0.33991 0.34018 0.34211 0.34413 0.34656 0.34678 0.34709 0.34772 0.34828 0.35045 0.35115 0.36075 0.36294 0.38582 0.39670 0.40000 0.42235 0.43743 0.46166 0.46451 0.54210 0.55468 0.56300 0.92955 0.96307 -3.11390727e-07 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 3.41365 3.39613 3.43515 3.41365 3.43516 3.39613 2.32693 2.32693 2.77052 2.77208 2.70880 2.77207 2.77051 2.70879 2.75035 2.54867 1.91225 2.75035 2.54867 1.91225 2.88351 2.06256 2.07284 2.07683 2.06023 2.88351 2.06023 2.07684 2.06257 2.07284 2.99441 2.05860 2.99441 2.05860 2.07575 2.07575 1.95381 2.10256 2.05590 1.95380 2.05594 2.10257 2.15278 2.07826 2.04899 2.15277 2.07828 2.04898 1.92196 1.90329 1.95413 1.90707 1.88807 1.88858 1.91088 1.94453 1.92302 1.91384 1.88368 1.88679 1.91088 1.92303 1.94453 1.88368 1.91383 1.88678 1.92196 1.90329 1.95414 1.90706 1.88808 1.88858 1.95467 2.06777 1.86998 1.87949 1.86367 1.81324 1.95468 2.06776 1.86998 1.87948 1.86367 1.81324 1.89560 1.88528 1.96965 1.88987 1.92524 1.89626 1.88528 1.89560 1.96964 1.88986 1.89627 1.92524 2.18742 2.13195 1.96381 2.18742 2.13195 1.96381 -1.00515 1.11484 -3.07421 2.74530 -1.41789 0.67624 1.01148 3.10388 -1.08987 -2.72118 -0.62878 1.46066 -1.24877 0.95535 2.99638 2.53593 -1.54314 0.49789 -1.01151 -3.10392 1.08982 2.72110 0.62869 -1.46075 1.00518 3.07426 -1.11480 -2.74521 -0.67613 1.41800 -2.53597 1.54310 -0.49793 1.24868 -0.95543 -2.99647 -2.00738 1.97282 0.03446 1.04661 -1.25637 3.08845 -0.04863 3.09581 -3.10399 0.04045 2.00726 -1.97294 -0.03457 -1.04664 1.25634 -3.08848 0.04840 -3.09550 3.10367 -0.04023 0.98628 -1.15212 3.07961 3.07640 0.93800 -1.11345 -1.15442 2.99037 0.93891 -0.98627 -3.07639 1.15443 -3.07962 1.11345 -0.93892 1.15211 -0.93800 -2.99037 -1.25789 0.86589 2.93495 0.98184 3.10562 -1.10850 2.95438 -1.20503 0.86403 1.25776 -2.93507 -0.86601 -0.98197 1.10838 -3.10574 -2.95450 -0.86415 1.20491 0.00003 0.00001 -0.00003 0.00003 -0.00003 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 0.00002 -0.00002 -0.00008 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 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0.00009 -0.00004 -0.00004 -0.00002 -0.00006 -0.00024 -0.00004 -0.00025 -0.00004 -0.00005 -0.00005 -0.00000 0.00005 0.00005 0.00000 0.00004 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00000 0.00003 0.00009 -0.00014 -0.00004 0.00007 -0.00000 0.00001 -0.00015 0.00012 -0.00005 0.00007 0.00000 0.00000 0.00012 -0.00015 -0.00005 0.00006 0.00000 0.00003 0.00009 -0.00014 -0.00004 0.00036 -0.00007 0.00002 0.00001 -0.00015 -0.00023 0.00036 -0.00008 0.00003 0.00001 -0.00015 -0.00023 0.00003 0.00014 -0.00011 0.00011 0.00002 -0.00019 0.00015 0.00004 -0.00011 0.00012 -0.00020 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00012 -0.00002 -0.00008 -0.00005 -0.00020 -0.00025 -0.00013 0.00002 -0.00000 0.00004 0.00019 0.00016 0.00016 0.00046 0.00014 -0.00001 0.00030 -0.00003 0.00014 -0.00001 0.00002 0.00001 -0.00014 -0.00011 -0.00013 0.00006 0.00000 0.00001 0.00020 0.00014 -0.00001 -0.00030 0.00003 -0.00014 -0.00043 -0.00010 0.00014 -0.00006 0.00026 -0.00016 -0.00036 -0.00004 -0.00002 -0.00025 0.00028 0.00004 -0.00006 0.00012 -0.00020 0.00019 0.00037 0.00005 0.00023 0.00002 -0.00002 -0.00023 -0.00009 -0.00004 0.00004 0.00001 0.00006 0.00013 -0.00007 -0.00002 0.00005 0.00009 -0.00001 0.00007 -0.00003 -0.00013 -0.00005 0.00004 -0.00006 0.00002 -0.00024 -0.00026 -0.00022 0.00022 0.00020 0.00023 -0.00005 -0.00007 -0.00003 0.00020 0.00018 0.00021 -0.00026 -0.00028 -0.00024 0.00001 -0.00001 0.00003 0.00008 0.00004 -0.00020 0.00008 -0.00020 0.00003 -0.00008 -0.00008 -0.00019 -0.00018 0.00003 -0.00018 -0.00019 0.00003 -0.00026 0.00010 -0.00005 -0.00026 0.00010 -0.00004 0.00011 -0.00001 -0.00002 -0.00001 -0.00003 0.00011 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00008 -0.00002 -0.00008 -0.00006 -0.00006 0.00008 0.00005 -0.00002 0.00009 -0.00005 0.00005 -0.00011 0.00007 -0.00002 -0.00010 0.00006 -0.00002 -0.00000 0.00005 0.00008 -0.00001 -0.00010 -0.00002 0.00003 0.00002 0.00006 -0.00020 0.00012 -0.00003 0.00003 0.00005 0.00002 0.00011 -0.00019 -0.00003 -0.00000 0.00006 0.00008 -0.00001 -0.00011 -0.00002 0.00030 -0.00014 -0.00005 0.00004 -0.00002 -0.00017 0.00030 -0.00014 -0.00005 0.00005 -0.00001 -0.00018 -0.00011 0.00007 0.00001 0.00004 0.00003 -0.00003 0.00007 -0.00011 0.00002 0.00005 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00007 -0.00014 -0.00013 -0.00010 -0.00031 -0.00030 -0.00009 -0.00006 -0.00000 0.00010 0.00013 0.00019 0.00026 0.00049 0.00015 0.00004 0.00028 -0.00007 0.00011 0.00008 0.00003 -0.00005 -0.00008 -0.00013 -0.00008 0.00010 0.00012 0.00005 0.00023 0.00025 -0.00006 -0.00030 0.00006 -0.00025 -0.00048 -0.00012 0.00043 0.00034 0.00052 -0.00041 -0.00050 -0.00031 -0.00035 -0.00050 0.00047 0.00032 -0.00035 -0.00026 -0.00044 0.00043 0.00052 0.00033 0.00052 0.00028 -0.00023 -0.00048 -0.00013 -0.00005 0.00003 -0.00007 0.00001 0.00009 -0.00016 -0.00007 0.00001 0.00012 0.00006 0.00015 -0.00002 -0.00009 0.00000 0.00005 -0.00001 0.00007 0.00025 0.00013 0.00018 0.00060 0.00048 0.00053 0.00052 0.00040 0.00045 -0.00006 0.00001 0.00005 -0.00042 -0.00035 -0.00031 -0.00035 -0.00028 -0.00023 3.41372 3.39616 3.43495 3.41372 3.43495 3.39616 2.32685 2.32685 2.77032 2.77190 2.70883 2.77189 2.77032 2.70882 2.75009 2.54877 1.91220 2.75009 2.54877 1.91220 2.88363 2.06255 2.07282 2.07682 2.06021 2.88362 2.06020 2.07682 2.06255 2.07282 2.99440 2.05852 2.99440 2.05852 2.07569 2.07569 1.95389 2.10261 2.05589 1.95388 2.05589 2.10262 2.15268 2.07833 2.04896 2.15267 2.07834 2.04896 1.92196 1.90335 1.95421 1.90706 1.88797 1.88856 1.91091 1.94455 1.92308 1.91364 1.88379 1.88676 1.91091 1.92308 1.94455 1.88379 1.91364 1.88676 1.92196 1.90334 1.95421 1.90705 1.88797 1.88857 1.95497 2.06763 1.86993 1.87953 1.86365 1.81307 1.95498 2.06762 1.86993 1.87953 1.86365 1.81306 1.89549 1.88534 1.96966 1.88991 1.92528 1.89623 1.88535 1.89549 1.96966 1.88991 1.89623 1.92526 2.18743 2.13197 1.96378 2.18743 2.13197 1.96378 -1.00508 1.11470 -3.07434 2.74520 -1.41821 0.67594 1.01139 3.10382 -1.08987 -2.72108 -0.62865 1.46085 -1.24851 0.95584 2.99653 2.53597 -1.54287 0.49782 -1.01141 -3.10384 1.08985 2.72105 0.62861 -1.46088 1.00510 3.07436 -1.11468 -2.74517 -0.67590 1.41825 -2.53603 1.54280 -0.49787 1.24843 -0.95592 -2.99659 -2.00695 1.97316 0.03498 1.04621 -1.25687 3.08813 -0.04898 3.09532 -3.10353 0.04078 2.00692 -1.97319 -0.03502 -1.04621 1.25686 -3.08815 0.04892 -3.09523 3.10344 -0.04071 0.98615 -1.15217 3.07964 3.07633 0.93802 -1.11336 -1.15457 2.99030 0.93892 -0.98615 -3.07632 1.15458 -3.07965 1.11336 -0.93892 1.15216 -0.93801 -2.99030 -1.25764 0.86602 2.93513 0.98244 3.10610 -1.10797 2.95489 -1.20463 0.86448 1.25770 -2.93506 -0.86596 -0.98239 1.10803 -3.10605 -2.95485 -0.86442 1.20468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.001610 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.554437e-07 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 1.8064 1.7972 1.8178 1.8064 1.8178 1.7972 1.2314 1.2314 1.4661 1.4669 1.4334 1.4669 1.4661 1.4334 1.4554 1.3487 1.0119 1.4554 1.3487 1.0119 1.5259 1.0915 1.0969 1.099 1.0902 1.5259 1.0902 1.099 1.0915 1.0969 1.5846 1.0894 1.5846 1.0894 1.0984 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 111.9449 120.468 117.7947 111.9442 117.7966 120.4685 123.3454 119.0754 117.3983 123.3448 119.0764 117.3976 110.1201 109.0507 111.9636 109.2668 108.1783 108.2079 109.4851 111.4136 110.1807 109.6547 107.9267 108.105 109.4852 110.1814 111.4131 107.9271 109.6543 108.1046 110.1202 109.0504 111.9638 109.2664 108.1788 108.2079 111.9944 118.4743 107.1421 107.6868 106.7803 103.8907 111.9949 118.474 107.1421 107.6865 106.7802 103.8909 108.6099 108.0183 112.8528 108.2815 110.3084 108.6478 108.0186 108.61 112.8523 108.2812 108.6485 110.3081 125.3301 122.1519 112.5178 125.3301 122.1519 112.5179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -57.5909 63.8756 -176.1393 157.2941 -81.2393 38.7458 57.9535 177.8391 -62.4448 -155.9122 -36.0266 83.6895 -71.5491 54.7374 171.6801 145.2979 -88.4156 28.527 -57.9555 -177.8418 62.4421 155.9075 36.0212 -83.6949 57.5926 176.1421 -63.8731 -157.2891 -38.7396 81.2452 -145.3003 88.4134 -28.5293 71.5441 -54.7422 -171.685 -115.0143 113.0343 1.9742 59.9665 -71.9849 176.955 -2.7863 177.377 -177.8456 2.3177 115.0078 -113.0411 -1.981 -59.968 71.9831 -176.9568 2.7729 -177.3593 177.8273 -2.3048 56.5095 -66.0116 176.4485 176.2649 53.7437 -63.7962 -66.1432 171.3356 53.7957 -56.5092 -176.2639 66.1441 -176.4494 63.7959 -53.7961 66.0111 -53.7436 -171.3356 -72.0716 49.612 168.1603 56.2555 177.9391 -63.5126 169.2733 -69.0431 49.5051 72.0643 -168.167 -49.6189 -56.2629 63.5057 -177.9461 -169.2806 -49.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584966219 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.319671 4.467568 4.781539 2.971085 6.568408 0.000000 7.795333 6.412237 8.730317 2.858656 3.644037 4.492282 8.447415 3.162741 5.124634 2.746367 7.485020 1.011917 4.174810 5.003478 2.980712 4.054975 6.438249 2.138617 7.143298 2.851918 8.333340 2.024599 4.467631 4.781562 2.319631 3.695383 4.919137 6.019437 4.651167 3.851290 6.568316 2.971087 7.717146 0.000000 4.756981 5.964922 4.247658 8.655630 10.003644 7.371170 2.040196 10.286280 4.250702 6.659447 2.039673 9.027819 5.765855 4.937047 6.177153 5.407314 3.402115 7.941258 4.295965 8.325821 1.098439 10.047288 6.505433 5.269268 7.110770 5.767599 5.761987 4.434332 5.280575 6.208289 3.592279 8.226765 2.238382 9.118990 0.000000 8.655355 7.370327 10.002974 4.757257 4.247815 5.964984 10.286219 2.040196 6.659143 4.250579 9.027537 2.039676 5.407204 6.176894 4.936868 5.765526 7.940862 3.402105 8.325274 4.296090 10.047098 1.098439 5.280532 6.208250 4.434165 5.761903 5.767275 7.110547 6.505108 5.268849 8.226323 3.592261 9.118743 2.238370 10.806190 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8924,-1.3178,-1.6411;-3.2364,-2.0037,1.1273;-5.4334,-.1492,.5632;3.8923,1.318,1.641;5.4335,.149,-.563;3.2367,2.0035,-1.1276;-3.9297,3.1207,.7821;3.9291,-3.121,-.782;-1.3798,.3275,.0516;1.3798,-.3273,-.0516;-3.2465,1.5809,-.7729;3.2465,-1.5808,.773;.6435,-.0023,-1.278;-.8299,-.3655,-1.1175;.8299,.3657,1.1175;-.6434,.0025,1.278;-2.7896,.5622,.1608;2.7896,-.5622,-.1608;-3.7728,-.6748,.0428;3.7729,.6748,-.0428;-3.7498,2.7703,-.3845;3.7495,-2.7704,.3847;1.0661,-.5707,-2.1085;.708,1.0645,-1.5248;1.3532,.0522,2.0211;.9338,1.4557,1.0234;-.9338,-1.4555,-1.0235;-1.3531,-.052,-2.0211;-1.066,.5709,2.1085;-.708,-1.0643,1.5249;-2.9742,.9483,1.1626;2.9742,-.9484,-1.1625;-3.1183,1.4312,-1.7654;3.1182,-1.4311,1.7655;-3.9961,3.4207,-1.2348;3.9956,-3.4208,1.235; 0.3425452 0.0826326 0.0754165 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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.69D-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= 616 614 616 616 616 MxSgAt= 36 MxSgA2= 36. 1 -3.16662104e-03 -6.45757289e-03 1.00408722e-03 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 0.001120115 -0.017163399 -0.002115708 -0.004532381 0.006865775 -0.014218081 0.015666600 0.007640866 0.005246850 -0.001125659 0.017152610 0.002096606 -0.015673751 -0.007670815 -0.005165105 0.004528342 -0.006801525 0.014198342 0.001574305 0.018466435 0.001869901 -0.001763950 -0.018477450 -0.001767107 -0.000897752 -0.000305005 0.003236978 0.000878272 0.000313466 -0.003267466 -0.000495336 -0.003928229 0.004348118 0.000444039 0.003911444 -0.004356315 0.000298636 -0.008183041 0.001323905 0.000548235 -0.008075726 0.000484152 -0.000550614 0.008086369 -0.000487184 -0.000289392 0.008175784 -0.001326722 -0.000776938 0.007873243 -0.001035647 0.000725816 -0.007865227 0.001074524 -0.002712786 -0.000073631 0.001712956 0.002716236 0.000067144 -0.001712145 0.000181781 -0.015280506 0.002598646 0.000311815 0.015275081 -0.002791687 -0.001067613 -0.000308681 -0.000438115 -0.000177537 0.001610899 0.001357288 -0.000937136 -0.000104381 -0.000176052 -0.000354855 -0.001066715 0.001849789 0.000357076 0.001069792 -0.001853465 0.000927491 0.000095018 0.000173484 0.001066938 0.000305383 0.000445000 0.000180320 -0.001609404 -0.001361567 0.000125487 -0.000696830 0.000123900 -0.000121943 0.000685363 -0.000130217 -0.000384174 -0.002011194 0.000182342 0.000390093 0.002019920 -0.000176533 0.000349779 0.000059620 0.002195163 -0.000529561 -0.000052453 -0.002138828 0.018477450 0.005715763 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.56153645961 -3520.56154124245 -0.000004782847 -3520.56154125905 -0.000000016602 -3520.56154131436 -0.000000055308 -3520.56154131840 -0.000000004037 -3520.56154131940 -0.000000001005 -3520.56154131922 0.000000000186 -3520.56154131964 -0.000000000424 -3520.56154131946 0.000000000186 -3520.56154132 9 3.510947240916e+03 -1.424280451983e+04 4.255843681596e+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) PT87652.800S 2021-11-15T13:55:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.425120 -0.164586 -0.036573 -0.426168 -0.036598 -0.165277 -0.485437 -0.485571 0.167700 0.166429 -0.167777 -0.167951 -0.737088 0.016827 0.018011 -0.737681 -0.744556 -0.744455 0.907867 0.910250 0.157685 0.157282 0.194516 0.176299 0.196895 0.188208 0.188115 0.196818 0.194615 0.176421 0.243994 0.244004 0.349932 0.349945 0.161525 0.161501 -0.00000 -101.57753 -101.57753 -101.57752 -101.57752 -101.57336 -101.57336 -19.11574 -19.11574 -14.35939 -14.35939 -14.32787 -14.32787 -10.36852 -10.36852 -10.28853 -10.28853 -10.28034 -10.28033 -10.19889 -10.19889 -10.19773 -10.19773 -9.49251 -9.49251 -9.49244 -9.49244 -9.48812 -9.48812 -7.25764 -7.25764 -7.25753 -7.25753 -7.25324 -7.25324 -7.24687 -7.24687 -7.24681 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3.33560 3.34830 3.36308 3.52006 3.52900 3.54982 3.57130 3.59261 3.61734 3.63260 3.68552 3.70910 3.71658 3.74634 3.77990 3.78294 3.82342 3.82572 3.84092 3.87471 3.90603 3.94890 3.94944 3.99008 4.00076 4.07257 4.17099 4.18100 4.35030 4.75452 4.77063 4.86514 4.87060 4.90498 4.91848 4.97695 5.02094 5.03261 5.03582 5.18161 5.18175 5.75039 5.75175 9.77591 9.78442 9.79950 9.81637 9.85648 9.86321 23.43303 23.44166 23.76844 23.78714 23.87761 23.88533 23.89002 23.92617 23.94227 23.95523 25.88459 25.88932 25.93442 25.93615 25.98836 25.99535 26.04717 26.04725 26.08525 26.08600 26.14115 26.17408 26.50236 26.53213 26.59981 26.62675 26.84220 26.86218 35.53376 35.56417 35.59864 35.60072 49.97257 49.97399 215.77239 215.78207 215.79995 215.82151 215.88189 215.89107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400407 -0.171321 -0.031751 -0.400349 -0.031704 -0.171307 -0.493220 -0.493218 0.161030 0.161107 -0.162253 -0.162222 -0.741948 0.021319 0.021268 -0.741956 -0.715854 -0.715936 0.841497 0.841366 0.154648 0.154648 0.197476 0.179210 0.201723 0.192714 0.192717 0.201723 0.197474 0.179203 0.245421 0.245425 0.354228 0.354232 0.167507 0.167508 -0.00000 3.41257996e-04 2.83851499e-04 -1.48397029e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 0.0007 -0.0000 0.0011 -216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366 -26.0733 -5.3791 31.4524 11.6614 32.9733 -24.2366 0.0381 0.0167 -0.0007 -0.0039 -0.0169 -0.0180 0.0053 -0.0021 0.0031 0.0070 -14345.0348 -2878.1552 -1166.3412 206.3731 448.0099 305.9221 -267.3556 105.3386 -31.3920 -3072.8425 -2388.4177 -628.0558 -363.5147 305.9012 -1.9188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3520.5615413 6.146E-9 3.336E-5 -17.2688375,10.905192,6.3636456,-25.2981191,-3.0523321,-24.331201 C01 [X(C10H14Cl6N4O2)] -0.0003618 0.0000464 0.0002534 -0.000004008 -0.000024434 -0.000015178 -0.000006774 -0.000004228 -0.000013827 -0.000033849 -0.000008584 -0.000001564 0.000001490 0.000024289 0.000015134 0.000034682 0.000007779 0.000001288 0.000008356 0.000003828 0.000012969 -0.000022086 -0.000041214 0.000006592 -0.000003788 0.000043251 0.000001822 0.000001642 0.000001778 -0.000073289 -0.000001213 0.000001368 0.000070819 0.000017306 0.000011858 -0.000085882 -0.000029586 -0.000011764 0.000085826 -0.000072731 0.000009129 -0.000024243 0.000057639 0.000025144 0.000043852 -0.000056181 -0.000024377 -0.000041918 0.000072027 -0.000010825 0.000024295 -0.000039870 -0.000052784 0.000123769 0.000035374 0.000051706 -0.000120896 0.000010928 0.000053866 0.000035990 -0.000010440 -0.000053919 -0.000035201 0.000043747 0.000043295 0.000019102 0.000022400 -0.000048007 -0.000038150 -0.000000636 0.000007981 0.000006370 0.000007934 0.000002666 -0.000009467 0.000000018 -0.000013355 0.000013149 0.000013152 -0.000002536 -0.000009711 -0.000013277 0.000002623 0.000009285 0.000001248 0.000012780 -0.000014008 0.000000959 -0.000008013 -0.000006609 -0.000009168 -0.000002569 0.000009952 0.000008095 -0.000022152 -0.000010157 -0.000008035 0.000021979 0.000010761 -0.000009812 0.000027495 0.000008029 0.000007201 -0.000026163 -0.000006033 -0.000019835 0.000020952 -0.000009221 -0.000002909 -0.000018845 0.000016350 420.8506 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0054,-1.7904,-.5755;3.3628,.6875,-1.9939;5.419,.6903,.0932;-4.0069,1.7879,.5739;-5.4207,-.6926,-.0952;-3.3646,-.6903,1.992;3.6655,1.6845,3.0829;-3.6665,-1.6868,-3.0849;1.3488,.1792,.3986;-1.3505,-.1816,-.4003;3.1259,-.2342,1.95;-3.1274,.2319,-1.9517;-.623,-1.2588,.2798;.8713,-1.146,-.0077;-.8729,1.1436,.0061;.6214,1.2564,-.2815;2.7347,.3927,.6961;-2.7363,-.3951,-.6979;3.8117,-.0033,-.3967;-3.8134,.0008,.3949;3.5305,.4616,3.0322;-3.5318,-.4639,-3.034;-.9883,-2.2206,-.0845;-.7657,-1.2274,1.3669;-1.384,1.919,-.565;-1.0588,1.3271,1.0736;1.0572,-1.3296,-1.0752;1.3823,-1.9214,.5634;.9866,2.2182,.0828;.764,1.225,-1.3686;2.8741,1.4655,.8239;-2.8757,-1.4679,-.8258;3.0243,-1.2359,2.0516;-3.0259,1.2336,-2.0533;3.7388,-.1858,3.8948;-3.7398,.1835,-3.8967; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF23 water 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0054,-1.7904,-.5755;3.3628,.6875,-1.9939;5.419,.6903,.0932;-4.0069,1.7879,.5739;-5.4207,-.6926,-.0952;-3.3646,-.6903,1.992;3.6655,1.6845,3.0829;-3.6665,-1.6868,-3.0849;1.3488,.1792,.3986;-1.3505,-.1816,-.4003;3.1259,-.2342,1.95;-3.1274,.2319,-1.9517;-.623,-1.2588,.2798;.8713,-1.146,-.0077;-.8729,1.1436,.0061;.6214,1.2564,-.2815;2.7347,.3927,.6961;-2.7363,-.3951,-.6979;3.8117,-.0033,-.3967;-3.8134,.0008,.3949;3.5305,.4616,3.0322;-3.5318,-.4639,-3.034;-.9883,-2.2206,-.0845;-.7657,-1.2274,1.3669;-1.384,1.919,-.565;-1.0588,1.3271,1.0736;1.0572,-1.3296,-1.0752;1.3823,-1.9214,.5634;.9866,2.2182,.0828;.764,1.225,-1.3686;2.8741,1.4655,.8239;-2.8757,-1.4679,-.8258;3.0243,-1.2359,2.0516;-3.0259,1.2336,-2.0533;3.7388,-.1858,3.8948;-3.7398,.1835,-3.8967; Optimization triforine_RS CONF23 water 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/water/CONF23/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 1.8064 1.7972 1.8178 1.8064 1.8178 1.7972 1.2314 1.2314 1.4661 1.4669 1.4334 1.4669 1.4661 1.4334 1.4554 1.3487 1.0119 1.4554 1.3487 1.0119 1.5259 1.0915 1.0969 1.099 1.0902 1.5259 1.0902 1.099 1.0915 1.0969 1.5846 1.0894 1.5846 1.0894 1.0984 1.0984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 111.9449 120.468 117.7947 111.9442 117.7966 120.4685 123.3454 119.0754 117.3983 123.3448 119.0764 117.3976 110.1201 109.0507 111.9636 109.2668 108.1783 108.2079 109.4851 111.4136 110.1807 109.6547 107.9267 108.105 109.4852 110.1814 111.4131 107.9271 109.6543 108.1046 110.1202 109.0504 111.9638 109.2664 108.1788 108.2079 111.9944 118.4743 107.1421 107.6868 106.7803 103.8907 111.9949 118.474 107.1421 107.6865 106.7802 103.8909 108.6099 108.0183 112.8528 108.2815 110.3084 108.6478 108.0186 108.61 112.8523 108.2812 108.6485 110.3081 125.3301 122.1519 112.5178 125.3301 122.1519 112.5179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -57.5909 63.8756 -176.1393 157.2941 -81.2393 38.7458 57.9535 177.8391 -62.4448 -155.9122 -36.0266 83.6895 -71.5491 54.7374 171.6801 145.2979 -88.4156 28.527 -57.9555 -177.8418 62.4421 155.9075 36.0212 -83.6949 57.5926 176.1421 -63.8731 -157.2891 -38.7396 81.2452 -145.3003 88.4134 -28.5293 71.5441 -54.7422 -171.685 -115.0143 113.0343 1.9742 59.9665 -71.9849 176.955 -2.7863 177.377 -177.8456 2.3177 115.0078 -113.0411 -1.981 -59.968 71.9831 -176.9568 2.7729 -177.3593 177.8273 -2.3048 56.5095 -66.0116 176.4485 176.2649 53.7437 -63.7962 -66.1432 171.3356 53.7957 -56.5092 -176.2639 66.1441 -176.4494 63.7959 -53.7961 66.0111 -53.7436 -171.3356 -72.0716 49.612 168.1603 56.2555 177.9391 -63.5126 169.2733 -69.0431 49.5051 72.0643 -168.167 -49.6189 -56.2629 63.5057 -177.9461 -169.2806 -49.5119 69.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00355 0.00372 0.00415 0.00433 0.00587 0.00596 0.00641 0.00795 0.00964 0.01005 0.01251 0.01546 0.01764 0.01919 0.01949 0.02585 0.04016 0.04405 0.04477 0.04598 0.05229 0.05332 0.05385 0.05651 0.05805 0.05884 0.06376 0.06425 0.06570 0.07161 0.07194 0.07583 0.07866 0.08061 0.08075 0.08222 0.08543 0.08756 0.08809 0.08817 0.09289 0.09942 0.12116 0.12843 0.12900 0.14431 0.14445 0.15187 0.15251 0.15542 0.15688 0.16133 0.16766 0.17346 0.18260 0.18507 0.18962 0.18999 0.19123 0.19979 0.20825 0.22480 0.22881 0.23096 0.25390 0.25774 0.25817 0.26610 0.26631 0.26974 0.28174 0.28225 0.28605 0.28751 0.30101 0.30462 0.32155 0.32569 0.32738 0.33129 0.33140 0.33372 0.33998 0.34220 0.34235 0.34289 0.34384 0.34940 0.36213 0.36431 0.37577 0.37603 0.39570 0.40122 0.45339 0.45380 0.46648 0.46670 0.50413 0.51144 0.75106 0.75110 Angle between quadratic step and forces= 70.72 degrees. 1 2 0.00051861 0.00000025 0.00000014 0.00000007 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 3.41365 3.39613 3.43515 3.41365 3.43516 3.39613 2.32693 2.32693 2.77052 2.77208 2.70880 2.77207 2.77051 2.70879 2.75035 2.54867 1.91225 2.75035 2.54867 1.91225 2.88351 2.06256 2.07284 2.07683 2.06023 2.88351 2.06023 2.07684 2.06257 2.07284 2.99441 2.05860 2.99441 2.05860 2.07575 2.07575 1.95381 2.10256 2.05590 1.95380 2.05594 2.10257 2.15278 2.07826 2.04899 2.15277 2.07828 2.04898 1.92196 1.90329 1.95413 1.90707 1.88807 1.88858 1.91088 1.94453 1.92302 1.91384 1.88368 1.88679 1.91088 1.92303 1.94453 1.88368 1.91383 1.88678 1.92196 1.90329 1.95414 1.90706 1.88808 1.88858 1.95467 2.06777 1.86998 1.87949 1.86367 1.81324 1.95468 2.06776 1.86998 1.87948 1.86367 1.81324 1.89560 1.88528 1.96965 1.88987 1.92524 1.89626 1.88528 1.89560 1.96964 1.88986 1.89627 1.92524 2.18742 2.13195 1.96381 2.18742 2.13195 1.96381 -1.00515 1.11484 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0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.204666e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2955.5022638025 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 -0.0585098323 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.926592 0.000000 2.932412 2.929797 0.000000 8.849955 7.881385 9.501731 0.000000 9.501888 9.091649 10.929097 2.932419 0.000000 7.881562 7.939990 9.091926 2.926593 2.929795 0.000000 5.057027 5.182549 3.605734 8.072892 9.915085 7.500158 0.000000 8.072505 7.499199 9.914429 5.057287 3.606096 5.182582 10.157012 0.000000 3.447536 3.168333 4.113457 5.594848 6.843227 5.050901 3.852008 6.385158 0.000000 5.594959 5.050686 6.843155 3.447444 4.113474 3.168380 6.385499 3.851837 2.838056 0.000000 3.094023 4.057054 3.092020 7.540521 8.799803 6.506671 2.292594 8.578838 2.394926 5.056105 0.000000 7.540599 6.506309 8.799582 3.094086 3.091947 4.057050 8.579113 2.292595 5.056061 2.394925 7.385440 0.000000 4.736689 4.984406 6.351329 4.562813 4.845456 3.281941 5.908587 4.557094 2.443398 1.466918 4.230090 3.670674 0.000000 3.249635 3.676161 4.905470 5.722120 6.308854 4.706322 5.036976 5.509326 1.466094 2.453595 3.122069 4.654822 1.525890 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2.024606 8.333267 4.651228 3.851348 6.019423 4.919111 3.695382 2.319671 4.467568 4.781539 2.971085 6.568408 0.000000 7.795333 6.412237 8.730317 2.858656 3.644037 4.492282 8.447415 3.162741 5.124634 2.746367 7.485020 1.011917 4.174810 5.003478 2.980712 4.054975 6.438249 2.138617 7.143298 2.851918 8.333340 2.024599 4.467631 4.781562 2.319631 3.695383 4.919137 6.019437 4.651167 3.851290 6.568316 2.971087 7.717146 0.000000 4.756981 5.964922 4.247658 8.655630 10.003644 7.371170 2.040196 10.286280 4.250702 6.659447 2.039673 9.027819 5.765855 4.937047 6.177153 5.407314 3.402115 7.941258 4.295965 8.325821 1.098439 10.047288 6.505433 5.269268 7.110770 5.767599 5.761987 4.434332 5.280575 6.208289 3.592279 8.226765 2.238382 9.118990 0.000000 8.655355 7.370327 10.002974 4.757257 4.247815 5.964984 10.286219 2.040196 6.659143 4.250579 9.027537 2.039676 5.407204 6.176894 4.936868 5.765526 7.940862 3.402105 8.325274 4.296090 10.047098 1.098439 5.280532 6.208250 4.434165 5.761903 5.767275 7.110547 6.505108 5.268849 8.226323 3.592261 9.118743 2.238370 10.806190 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8924,-1.3178,-1.6411;-3.2364,-2.0037,1.1273;-5.4334,-.1492,.5632;3.8923,1.318,1.641;5.4335,.149,-.563;3.2367,2.0035,-1.1276;-3.9297,3.1207,.7821;3.9291,-3.121,-.782;-1.3798,.3275,.0516;1.3798,-.3273,-.0516;-3.2465,1.5809,-.7729;3.2465,-1.5808,.773;.6435,-.0023,-1.278;-.8299,-.3655,-1.1175;.8299,.3657,1.1175;-.6434,.0025,1.278;-2.7896,.5622,.1608;2.7896,-.5622,-.1608;-3.7728,-.6748,.0428;3.7729,.6748,-.0428;-3.7498,2.7703,-.3845;3.7495,-2.7704,.3847;1.0661,-.5707,-2.1085;.708,1.0645,-1.5248;1.3532,.0522,2.0211;.9338,1.4557,1.0234;-.9338,-1.4555,-1.0235;-1.3531,-.052,-2.0211;-1.066,.5709,2.1085;-.708,-1.0643,1.5249;-2.9742,.9483,1.1626;2.9742,-.9484,-1.1625;-3.1183,1.4312,-1.7654;3.1182,-1.4311,1.7655;-3.9961,3.4207,-1.2348;3.9956,-3.4208,1.235; 0.3425452 0.0826326 0.0754165 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= 1.69D-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= 614 614 614 614 614 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56154131951 -3520.56154131921 0.000000000300 -3520.56154132 2 3.510947241780e+03 -1.424280452257e+04 4.255843683471e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11135 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= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.93D+02 2.84D+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= 3.34D+01 6.61D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 3.72D-01 6.22D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 3.05D-03 3.85D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 9.31D-06 2.51D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.34D-08 1.31D-05. 53 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.04D-11 5.23D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 5.73D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 8.89D-15 Solved reduced A of dimension 704 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.880 -33.042 323.332 -7.059 8.548 320.122 337.436 -38.530 337.588 -9.030 13.601 360.779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93130.600S 2021-11-15T15:32:27.000 -101.57753 -101.57753 -101.57752 -101.57752 -101.57336 -101.57336 -19.11574 -19.11574 -14.35939 -14.35939 -14.32787 -14.32787 -10.36852 -10.36852 -10.28853 -10.28853 -10.28034 -10.28033 -10.19889 -10.19889 -10.19773 -10.19773 -9.49251 -9.49251 -9.49244 -9.49244 -9.48812 -9.48812 -7.25764 -7.25764 -7.25753 -7.25753 -7.25324 -7.25324 -7.24687 -7.24687 -7.24681 -7.24681 -7.24673 -7.24673 -7.24671 -7.24671 -7.24248 -7.24248 -7.24243 -7.24243 -1.05963 -1.05956 -0.99070 -0.98288 -0.94164 -0.93478 -0.93061 -0.90618 -0.84851 -0.84843 -0.84436 -0.84414 -0.77814 -0.77432 -0.74101 -0.67384 -0.66089 -0.63898 -0.63482 -0.61510 -0.60072 -0.58042 -0.56544 -0.55028 -0.52775 -0.51536 -0.50989 -0.50184 -0.49440 -0.49203 -0.47297 -0.47186 -0.47081 -0.46340 -0.45288 -0.45154 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2.31072 2.31283 2.31874 2.33314 2.33723 2.34626 2.37265 2.38053 2.39263 2.39520 2.39570 2.41665 2.42953 2.43582 2.46084 2.47495 2.48271 2.50121 2.50189 2.51701 2.51723 2.53552 2.54320 2.54335 2.55340 2.57509 2.58041 2.58878 2.58910 2.59065 2.60220 2.60395 2.63669 2.65585 2.68495 2.69068 2.71265 2.75650 2.76154 2.77191 2.78262 2.79149 2.80505 2.81671 2.82328 2.83553 2.85203 2.87306 2.88068 2.88630 2.89503 2.90565 2.90903 2.92229 2.92947 2.95131 2.95346 2.96811 2.97537 2.98306 3.02619 3.02832 3.04043 3.07129 3.07273 3.08593 3.12133 3.13537 3.14237 3.14958 3.15747 3.18239 3.31217 3.32306 3.33268 3.33560 3.34830 3.36308 3.52006 3.52900 3.54982 3.57130 3.59261 3.61734 3.63260 3.68552 3.70910 3.71658 3.74634 3.77990 3.78294 3.82342 3.82572 3.84092 3.87471 3.90603 3.94890 3.94944 3.99008 4.00076 4.07257 4.17099 4.18100 4.35030 4.75452 4.77063 4.86514 4.87060 4.90498 4.91848 4.97695 5.02094 5.03261 5.03582 5.18161 5.18175 5.75039 5.75175 9.77591 9.78442 9.79950 9.81637 9.85648 9.86321 23.43303 23.44166 23.76844 23.78714 23.87761 23.88533 23.89002 23.92617 23.94227 23.95523 25.88459 25.88932 25.93442 25.93615 25.98836 25.99535 26.04717 26.04725 26.08525 26.08600 26.14115 26.17408 26.50236 26.53213 26.59981 26.62675 26.84220 26.86218 35.53376 35.56417 35.59864 35.60072 49.97257 49.97399 215.77239 215.78207 215.79995 215.82151 215.88189 215.89107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400407 -0.171321 -0.031751 -0.400349 -0.031704 -0.171307 -0.493220 -0.493218 0.161030 0.161107 -0.162253 -0.162221 -0.741948 0.021319 0.021268 -0.741956 -0.715854 -0.715936 0.841497 0.841366 0.154648 0.154648 0.197476 0.179210 0.201723 0.192715 0.192717 0.201723 0.197474 0.179203 0.245421 0.245425 0.354228 0.354232 0.167507 0.167508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C -0.400407 -0.171321 -0.031751 -0.400349 -0.031704 -0.171307 -0.493220 -0.493218 0.161030 0.161107 0.191974 0.192010 -0.365262 0.415760 0.415706 -0.365278 -0.470432 -0.470511 0.841497 0.841366 0.322155 0.322155 0.00000 3.41333042e-04 2.83944738e-04 -1.47136985e-05 3.31880218e+02 -3.30423519e+01 3.23331737e+02 -7.05930482e+00 8.54755466e+00 3.20122166e+02 -9.8925 -0.0033 -0.0023 -0.0019 3.7566 12.1479 17.7690 32.1213 45.1452 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 17.7687 32.1213 44.4945 50.3990 54.8743 69.7244 90.9301 91.2138 111.5152 147.7008 160.5422 169.4534 175.7671 178.9074 203.7473 203.9215 212.6214 220.1879 250.6736 261.8125 278.5302 282.4474 288.9177 302.8205 304.1249 325.3056 325.8932 363.5817 395.8604 407.7074 418.9346 469.9258 492.7139 506.2420 573.2699 591.9685 594.2900 601.4021 613.7510 654.4564 735.2167 738.9199 747.1532 750.5899 774.9889 778.4767 840.5030 874.3755 891.6243 940.3855 950.0767 979.8903 1025.5082 1029.4111 1046.5692 1046.9721 1058.9090 1065.0023 1087.1148 1096.3500 1158.3136 1189.9743 1191.8659 1219.8079 1229.6314 1231.0682 1255.3985 1308.0327 1342.5713 1343.5191 1358.2420 1373.1671 1392.7361 1395.0129 1415.7204 1416.4139 1416.9312 1422.4358 1436.1939 1437.0970 1490.7009 1490.7476 1503.2503 1507.1541 1545.1576 1546.5303 1666.8743 1666.9871 2983.4220 2986.4540 3004.9656 3005.9118 3042.1426 3042.1573 3096.3054 3097.1574 3108.0356 3108.9419 3112.9406 3113.0785 3604.3301 3604.3391 16.3397 10.9957 11.3002 12.4917 14.6303 11.4299 7.3830 9.4038 5.0182 7.5634 4.7093 7.0600 8.4456 7.3164 3.1597 8.1240 8.8691 4.3664 8.5820 7.0799 12.1659 23.8778 5.5655 4.8848 8.3269 2.4551 8.3767 5.6193 4.5386 14.8817 3.8126 3.7383 4.7361 3.1754 6.5658 1.4121 1.1851 3.1086 5.7269 3.3896 8.6041 6.7288 6.0423 3.6470 8.8147 6.1723 4.1645 3.8798 1.5691 5.7380 7.6373 3.0325 3.1152 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Gaussian 16 15-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 scrf=(smd,Solvent=Water) 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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF23/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triforine_RS CONF23 water 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 2955.5022638025 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 -0.0585098323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926592 0.000000 2.932412 2.929797 0.000000 8.849955 7.881385 9.501731 0.000000 9.501888 9.091649 10.929097 2.932419 0.000000 7.881562 7.939990 9.091926 2.926593 2.929795 0.000000 5.057027 5.182549 3.605734 8.072892 9.915085 7.500158 0.000000 8.072505 7.499199 9.914429 5.057287 3.606096 5.182582 10.157012 0.000000 3.447536 3.168333 4.113457 5.594848 6.843227 5.050901 3.852008 6.385158 0.000000 5.594959 5.050686 6.843155 3.447444 4.113474 3.168380 6.385499 3.851837 2.838056 0.000000 3.094023 4.057054 3.092020 7.540521 8.799803 6.506671 2.292594 8.578838 2.394926 5.056105 0.000000 7.540599 6.506309 8.799582 3.094086 3.091947 4.057050 8.579113 2.292595 5.056061 2.394925 7.385440 0.000000 4.736689 4.984406 6.351329 4.562813 4.845456 3.281941 5.908587 4.557094 2.443398 1.466918 4.230090 3.670674 0.000000 3.249635 3.676161 4.905470 5.722120 6.308854 4.706322 5.036976 5.509326 1.466094 2.453595 3.122069 4.654822 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7.110547 6.505108 5.268849 8.226323 3.592261 9.118743 2.238370 10.806190 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 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0.3425452 0.0826326 0.0754165 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= 1.69D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56154131909 -3520.56154132 1 3.510947241332e+03 -1.424280452030e+04 4.255843681657e+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. 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2.57509 2.58041 2.58878 2.58910 2.59065 2.60220 2.60395 2.63669 2.65585 2.68495 2.69068 2.71265 2.75650 2.76154 2.77191 2.78262 2.79149 2.80505 2.81671 2.82328 2.83553 2.85203 2.87306 2.88068 2.88630 2.89503 2.90565 2.90903 2.92229 2.92947 2.95131 2.95346 2.96811 2.97537 2.98306 3.02619 3.02832 3.04043 3.07129 3.07273 3.08593 3.12133 3.13537 3.14237 3.14958 3.15747 3.18239 3.31217 3.32306 3.33268 3.33560 3.34830 3.36308 3.52006 3.52900 3.54982 3.57130 3.59261 3.61734 3.63260 3.68552 3.70910 3.71658 3.74634 3.77990 3.78294 3.82342 3.82572 3.84092 3.87471 3.90603 3.94890 3.94944 3.99008 4.00076 4.07257 4.17099 4.18100 4.35030 4.75452 4.77063 4.86514 4.87060 4.90498 4.91848 4.97695 5.02094 5.03261 5.03582 5.18161 5.18175 5.75039 5.75175 9.77591 9.78442 9.79950 9.81637 9.85648 9.86321 23.43303 23.44166 23.76844 23.78714 23.87761 23.88533 23.89002 23.92617 23.94227 23.95523 25.88459 25.88932 25.93442 25.93615 25.98836 25.99535 26.04717 26.04725 26.08525 26.08600 26.14115 26.17408 26.50236 26.53213 26.59981 26.62675 26.84220 26.86218 35.53376 35.56417 35.59864 35.60072 49.97257 49.97399 215.77239 215.78207 215.79995 215.82151 215.88189 215.89107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400407 -0.171321 -0.031751 -0.400349 -0.031704 -0.171307 -0.493220 -0.493218 0.161030 0.161107 -0.162253 -0.162221 -0.741948 0.021319 0.021268 -0.741956 -0.715854 -0.715936 0.841497 0.841365 0.154648 0.154648 0.197476 0.179210 0.201723 0.192715 0.192717 0.201723 0.197474 0.179203 0.245421 0.245425 0.354228 0.354232 0.167507 0.167508 -0.00000 0.0009 0.0007 -0.0000 0.0011 -216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366 -26.0733 -5.3791 31.4524 11.6614 32.9733 -24.2366 0.0381 0.0167 -0.0007 -0.0039 -0.0169 -0.0180 0.0054 -0.0021 0.0031 0.0070 -14345.0345 -2878.1551 -1166.3412 206.3731 448.0099 305.9221 -267.3556 105.3386 -31.3920 -3072.8425 -2388.4177 -628.0558 -363.5147 305.9012 -1.9187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-11-15T00:00:00.000 0 Wavefunction triforine_RSCONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5615413 RMSD=3.546e-09 Dipole=-0.0003618,0.0000467,0.0002535 Quadrupole=-17.2688369,10.9051912,6.3636458,-25.2981195,-3.0523328,-24.3312018 PG=C01 [X(C10H14Cl6N4O2)] 0 4.0053624226 -1.7903878453 -0.5754529512 0 3.3627603426 0.6875320507 -1.993873886 0 5.4189548748 0.6902841366 0.0931741257 0 -4.0069171396 1.787901533 0.5738639691 0 -5.4206675546 -0.6925599696 -0.0952393427 0 -3.3646489794 -0.6902807751 1.9919798157 0 3.6654892207 1.6844834549 3.0828633095 0 -3.6664772136 -1.6867874762 -3.0849315735 0 1.348810803 0.1792409909 0.3986105829 0 -1.3504612704 -0.1816484748 -0.4002942333 0 3.1258829138 -0.234209582 1.9499782112 0 -3.1274374488 0.2318902828 -1.9517477234 0 -0.6230436149 -1.2587666911 0.2797994739 0 0.8712614754 -1.1459995964 -0.0077330936 0 -0.872922576 1.1435869739 0.0060679408 0 0.621380641 1.256371322 -0.2814633654 0 2.7346925345 0.3927083517 0.6961037346 0 -2.736315806 -0.3951068632 -0.6978946179 0 3.8116608621 -0.0032974394 -0.3966893695 0 -3.8133557692 0.0008210015 0.3948574074 0 3.5304702629 0.4615989377 3.0321722103 0 -3.5318271701 -0.4638706736 -3.0340489914 0 -0.9883086436 -2.220628765 -0.0844702897 0 -0.7656644147 -1.2273947961 1.3669330915 0 -1.3840103305 1.9189728873 -0.5650377145 0 -1.0588270495 1.3271257945 1.0735815717 0 1.0571737639 -1.329569716 -1.0752389651 0 1.3823366757 -1.9213703408 0.563405554 0 0.986633567 2.2182264755 0.0828381667 0 0.7640086622 1.2250336559 -1.3685965347 0 2.8741030935 1.4655227548 0.8239453356 0 -2.8757094485 -1.4679137061 -0.8258183806 0 3.0243197512 -1.2358717639 2.0516455125 0 -3.0259089571 1.2335614823 -2.0533487286 0 3.7387974011 -0.1857618159 3.8947805405 0 -3.7398358242 0.1835127379 -3.8967169359 Gaussian 16 15-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 scrf=(smd,Solvent=Water) 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0054,-1.7904,-.5755;3.3628,.6875,-1.9939;5.419,.6903,.0932;-4.0069,1.7879,.5739;-5.4207,-.6926,-.0952;-3.3646,-.6903,1.992;3.6655,1.6845,3.0829;-3.6665,-1.6868,-3.0849;1.3488,.1792,.3986;-1.3505,-.1816,-.4003;3.1259,-.2342,1.95;-3.1274,.2319,-1.9517;-.623,-1.2588,.2798;.8713,-1.146,-.0077;-.8729,1.1436,.0061;.6214,1.2564,-.2815;2.7347,.3927,.6961;-2.7363,-.3951,-.6979;3.8117,-.0033,-.3967;-3.8134,.0008,.3949;3.5305,.4616,3.0322;-3.5318,-.4639,-3.034;-.9883,-2.2206,-.0845;-.7657,-1.2274,1.3669;-1.384,1.919,-.565;-1.0588,1.3271,1.0736;1.0572,-1.3296,-1.0752;1.3823,-1.9214,.5634;.9866,2.2182,.0828;.764,1.225,-1.3686;2.8741,1.4655,.8239;-2.8757,-1.4679,-.8258;3.0243,-1.2359,2.0516;-3.0259,1.2336,-2.0533;3.7388,-.1858,3.8948;-3.7398,.1835,-3.8967; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF23/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF23 water 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 2955.5022638025 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 -0.0585098323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926592 0.000000 2.932412 2.929797 0.000000 8.849955 7.881385 9.501731 0.000000 9.501888 9.091649 10.929097 2.932419 0.000000 7.881562 7.939990 9.091926 2.926593 2.929795 0.000000 5.057027 5.182549 3.605734 8.072892 9.915085 7.500158 0.000000 8.072505 7.499199 9.914429 5.057287 3.606096 5.182582 10.157012 0.000000 3.447536 3.168333 4.113457 5.594848 6.843227 5.050901 3.852008 6.385158 0.000000 5.594959 5.050686 6.843155 3.447444 4.113474 3.168380 6.385499 3.851837 2.838056 0.000000 3.094023 4.057054 3.092020 7.540521 8.799803 6.506671 2.292594 8.578838 2.394926 5.056105 0.000000 7.540599 6.506309 8.799582 3.094086 3.091947 4.057050 8.579113 2.292595 5.056061 2.394925 7.385440 0.000000 4.736689 4.984406 6.351329 4.562813 4.845456 3.281941 5.908587 4.557094 2.443398 1.466918 4.230090 3.670674 0.000000 3.249635 3.676161 4.905470 5.722120 6.308854 4.706322 5.036976 5.509326 1.466094 2.453595 3.122069 4.654822 1.525890 0.000000 5.722241 4.706247 6.308787 3.249532 4.905475 3.676359 5.509666 5.036789 2.453600 1.466091 4.654842 3.122030 2.430776 2.878294 0.000000 4.562949 3.281934 4.845361 4.736586 6.351327 4.984619 4.557255 5.908244 1.466924 2.443396 3.670653 4.230018 2.861735 2.430793 1.525889 0.000000 2.827962 2.778015 2.767190 6.885551 8.265224 6.328833 2.869092 7.719813 1.433436 4.268543 1.455423 6.434403 3.764980 2.517019 3.748981 2.483473 0.000000 6.885639 6.328538 8.265126 2.827954 2.767204 2.778013 7.720229 2.869074 4.268543 1.433431 6.434477 1.455421 2.483488 3.748970 2.517017 3.764960 5.700510 0.000000 1.806424 1.797152 1.817805 8.079637 9.262928 7.594545 3.870046 8.123013 2.594504 5.165203 2.455700 7.115097 4.658374 3.178522 4.839719 3.431899 1.584575 6.566600 0.000000 8.079745 7.594357 9.262933 1.806424 1.817807 1.797153 8.123621 3.870210 5.165250 2.594496 7.115242 2.455694 3.431893 4.839723 3.178556 4.658401 6.566678 1.584576 7.665993 0.000000 4.279244 5.033916 3.500911 8.038319 9.551736 7.067637 1.231360 9.686618 3.431474 6.001590 1.348697 8.319853 5.271327 4.347044 5.386305 4.480474 2.468851 7.343021 3.471641 7.816619 0.000000 8.038257 7.067038 9.551340 4.279395 3.500945 5.033903 9.686764 1.231359 6.001447 3.431424 8.319758 1.348700 4.480455 5.386193 4.346953 5.271157 7.342822 2.468843 7.816304 3.471685 9.355831 0.000000 5.036161 5.570909 7.039744 5.061000 4.688381 3.507222 6.851258 4.057135 3.384504 2.094836 5.001141 3.751992 1.091462 2.149120 3.367411 3.836592 4.615145 2.600836 5.296579 3.625670 6.109596 4.272669 0.000000 5.181942 5.657372 6.599202 4.497409 4.908467 2.726517 5.573022 5.333372 2.717955 2.135103 4.058386 4.326792 1.096898 2.139126 2.735875 3.287887 3.915003 2.973161 5.055758 3.426641 4.907392 5.253881 1.772754 0.000000 6.542538 5.107823 6.944297 2.862502 4.830674 4.155656 6.233748 4.955908 3.379881 2.107339 5.594697 2.794414 3.375033 3.845893 1.090227 2.130974 4.569866 2.683532 5.542424 3.240744 6.262266 4.048096 4.186147 3.743594 0.000000 6.171241 5.419299 6.582433 3.025437 4.946810 3.198468 5.146269 5.759926 2.751353 2.129263 4.551663 3.825089 2.739861 3.318257 1.099014 2.159688 3.925101 2.986332 5.258648 3.131642 5.064273 5.118205 3.732642 2.587967 1.772315 0.000000 3.025550 3.198174 4.946730 6.171157 6.582447 5.419321 5.760004 5.145809 2.129271 2.751360 3.825090 4.551637 2.159693 1.099013 3.318283 2.739906 2.986296 3.925070 3.131553 5.258629 5.118233 5.064119 2.441231 3.049161 4.095450 4.019070 0.000000 2.862590 4.155494 4.830750 6.542390 6.944397 5.107864 4.956070 6.233451 2.107332 3.379872 2.794468 5.594693 2.130968 1.090228 3.845879 3.375041 2.683549 4.569864 3.240741 5.542423 4.048188 6.262187 2.475734 2.396073 4.865624 4.095398 1.772319 0.000000 5.061132 3.507383 4.688303 5.036053 7.039737 5.571166 4.057253 6.850937 2.094838 3.384498 3.751938 5.001065 3.836579 3.367422 2.149114 1.091463 2.600831 4.615128 3.625727 5.296616 4.272636 6.109429 4.861258 4.073298 2.475732 2.441217 3.732690 4.186142 0.000000 4.497579 2.726424 4.908284 5.181863 6.599153 5.657536 5.333402 5.572586 2.135110 2.717967 4.326752 4.058294 3.287915 2.735919 2.139131 1.096897 2.973104 3.914967 3.426600 5.055762 5.253847 4.907172 4.073351 3.979627 2.396089 3.049162 2.588050 3.743637 1.772754 0.000000 3.720083 2.963808 2.758857 6.893106 8.620060 6.703269 2.403528 8.245943 2.040085 4.696688 2.054369 6.726426 4.466305 3.394571 3.848736 2.518021 1.089362 6.103666 2.127533 6.859415 2.512956 7.722864 5.415825 4.560104 4.501824 3.943274 3.836753 3.710026 2.162948 3.052470 0.000000 6.893172 6.702895 8.619966 3.720091 2.758937 2.963741 8.246374 2.403500 4.696692 2.040081 6.726528 2.054365 2.518062 3.848725 3.394573 4.466284 6.103669 1.089362 6.859313 2.127537 7.723098 2.512942 2.162975 3.052589 3.710010 3.836799 3.943212 4.501835 5.415808 4.560057 6.662366 0.000000 2.858597 4.492243 3.644169 7.795212 8.730528 6.412500 3.162749 8.447160 2.746343 5.124657 1.011918 7.485025 4.055024 2.980734 5.003470 4.174780 2.138610 6.438306 2.851927 7.143400 2.024606 8.333267 4.651228 3.851348 6.019423 4.919111 3.695382 2.319671 4.467568 4.781539 2.971085 6.568408 0.000000 7.795333 6.412237 8.730317 2.858656 3.644037 4.492282 8.447415 3.162741 5.124634 2.746367 7.485020 1.011917 4.174810 5.003478 2.980712 4.054975 6.438249 2.138617 7.143298 2.851918 8.333340 2.024599 4.467631 4.781562 2.319631 3.695383 4.919137 6.019437 4.651167 3.851290 6.568316 2.971087 7.717146 0.000000 4.756981 5.964922 4.247658 8.655630 10.003644 7.371170 2.040196 10.286280 4.250702 6.659447 2.039673 9.027819 5.765855 4.937047 6.177153 5.407314 3.402115 7.941258 4.295965 8.325821 1.098439 10.047288 6.505433 5.269268 7.110770 5.767599 5.761987 4.434332 5.280575 6.208289 3.592279 8.226765 2.238382 9.118990 0.000000 8.655355 7.370327 10.002974 4.757257 4.247815 5.964984 10.286219 2.040196 6.659143 4.250579 9.027537 2.039676 5.407204 6.176894 4.936868 5.765526 7.940862 3.402105 8.325274 4.296090 10.047098 1.098439 5.280532 6.208250 4.434165 5.761903 5.767275 7.110547 6.505108 5.268849 8.226323 3.592261 9.118743 2.238370 10.806190 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8924,-1.3178,-1.6411;-3.2364,-2.0037,1.1273;-5.4334,-.1492,.5632;3.8923,1.318,1.641;5.4335,.149,-.563;3.2367,2.0035,-1.1276;-3.9297,3.1207,.7821;3.9291,-3.121,-.782;-1.3798,.3275,.0516;1.3798,-.3273,-.0516;-3.2465,1.5809,-.7729;3.2465,-1.5808,.773;.6435,-.0023,-1.278;-.8299,-.3655,-1.1175;.8299,.3657,1.1175;-.6434,.0025,1.278;-2.7896,.5622,.1608;2.7896,-.5622,-.1608;-3.7728,-.6748,.0428;3.7729,.6748,-.0428;-3.7498,2.7703,-.3845;3.7495,-2.7704,.3847;1.0661,-.5707,-2.1085;.708,1.0645,-1.5248;1.3532,.0522,2.0211;.9338,1.4557,1.0234;-.9338,-1.4555,-1.0235;-1.3531,-.052,-2.0211;-1.066,.5709,2.1085;-.708,-1.0643,1.5249;-2.9742,.9483,1.1626;2.9742,-.9484,-1.1625;-3.1183,1.4312,-1.7654;3.1182,-1.4311,1.7655;-3.9961,3.4207,-1.2348;3.9956,-3.4208,1.235; 0.3425452 0.0826326 0.0754165 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= 1.69D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56154131909 -3520.56154131918 -0.000000000085 -3520.56154132 2 3.510947241483e+03 -1.424280452020e+04 4.255843681401e+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 4.0772 304.09 0.0477 0.000 109 111 0.21580 110 112 0.67051 -3520.41170831 2 Singlet-A 4.0853 303.49 0.0000 0.000 109 112 0.20775 110 111 0.67244 3 Singlet-A 4.5689 271.36 0.0130 0.000 109 111 0.67121 110 112 -0.21842 4 Singlet-A 4.5722 271.17 0.0000 0.000 109 112 0.67256 110 111 -0.21183 5 Singlet-A 4.8855 253.78 0.0000 0.000 109 114 -0.23072 110 113 0.66307 6 Singlet-A 4.9016 252.95 0.0499 0.000 109 113 -0.25235 110 114 0.65607 7 Singlet-A 5.0582 245.11 0.0000 0.000 109 116 -0.23708 110 115 0.65971 8 Singlet-A 5.0612 244.97 0.0227 0.000 109 115 -0.23838 110 116 0.65758 9 Singlet-A 5.3986 229.66 0.0035 0.000 109 113 0.65004 110 114 0.25651 10 Singlet-A 5.4172 228.87 0.0000 0.000 109 114 0.65717 110 113 0.23240 PT40012.700S 2021-11-15T16:15:09.000 -101.57753 -101.57753 -101.57752 -101.57752 -101.57336 -101.57336 -19.11574 -19.11574 -14.35939 -14.35939 -14.32787 -14.32787 -10.36852 -10.36852 -10.28853 -10.28853 -10.28034 -10.28033 -10.19889 -10.19889 -10.19773 -10.19773 -9.49251 -9.49251 -9.49244 -9.49244 -9.48812 -9.48812 -7.25764 -7.25764 -7.25753 -7.25753 -7.25324 -7.25324 -7.24687 -7.24687 -7.24681 -7.24681 -7.24673 -7.24673 -7.24671 -7.24671 -7.24248 -7.24248 -7.24243 -7.24243 -1.05963 -1.05956 -0.99070 -0.98288 -0.94164 -0.93478 -0.93061 -0.90618 -0.84851 -0.84843 -0.84436 -0.84414 -0.77814 -0.77432 -0.74101 -0.67384 -0.66089 -0.63898 -0.63482 -0.61510 -0.60072 -0.58042 -0.56544 -0.55028 -0.52775 -0.51536 -0.50989 -0.50184 -0.49440 -0.49203 -0.47297 -0.47186 -0.47081 -0.46340 -0.45288 -0.45154 -0.44355 -0.42474 -0.42123 -0.42006 -0.41166 -0.41153 -0.38720 -0.37086 -0.36844 -0.36257 -0.36231 -0.35872 -0.35543 -0.35509 -0.34648 -0.34565 -0.33007 -0.32960 -0.32801 -0.32662 -0.31597 -0.31586 -0.29256 -0.28986 -0.28858 -0.28851 -0.24457 -0.22983 -0.05451 -0.05447 -0.02309 -0.02234 -0.01665 -0.01658 -0.00092 0.00040 0.00613 0.01219 0.01471 0.01963 0.02432 0.03042 0.03464 0.04739 0.04769 0.05089 0.05288 0.05572 0.05927 0.06101 0.06517 0.07587 0.07874 0.07960 0.08275 0.08505 0.08705 0.09302 0.09457 0.09739 0.09965 0.10379 0.10500 0.11085 0.11122 0.11353 0.11595 0.12048 0.12145 0.12331 0.12953 0.12967 0.13045 0.13362 0.14108 0.14160 0.14198 0.14828 0.15043 0.15307 0.15951 0.16370 0.16615 0.16698 0.16955 0.17434 0.17521 0.18038 0.18318 0.18947 0.19146 0.19445 0.19777 0.19793 0.20053 0.20293 0.20463 0.20599 0.21175 0.21863 0.21952 0.22193 0.22707 0.23408 0.23979 0.24061 0.24333 0.24667 0.25029 0.25379 0.25688 0.26078 0.26085 0.26814 0.27144 0.27551 0.27726 0.27771 0.28188 0.28880 0.29029 0.29447 0.29887 0.29932 0.30143 0.30434 0.30688 0.30717 0.31217 0.31352 0.31532 0.32121 0.32888 0.32947 0.33737 0.33964 0.34147 0.34396 0.34882 0.35068 0.36252 0.36622 0.36925 0.38163 0.38450 0.38528 0.39421 0.39701 0.40103 0.40879 0.41279 0.41883 0.42257 0.42290 0.43051 0.44265 0.44569 0.44736 0.46313 0.46435 0.46799 0.46977 0.47204 0.47625 0.47853 0.48433 0.48932 0.49013 0.50180 0.50189 0.50578 0.50587 0.51282 0.52027 0.52558 0.53100 0.54074 0.54724 0.55026 0.55932 0.56612 0.57072 0.57577 0.58196 0.59095 0.59270 0.60508 0.61931 0.61996 0.62907 0.63211 0.63782 0.64951 0.64952 0.66581 0.66915 0.67452 0.68272 0.69990 0.70348 0.70950 0.71060 0.71836 0.71903 0.73149 0.74995 0.75754 0.76182 0.76505 0.76896 0.77454 0.77621 0.78608 0.79538 0.80461 0.81560 0.82326 0.82607 0.82871 0.84143 0.84711 0.84861 0.85248 0.85628 0.85833 0.86057 0.87217 0.87321 0.87986 0.88547 0.88608 0.89710 0.89717 0.90041 0.91747 0.92557 0.92988 0.93011 0.93291 0.94025 0.95010 0.96562 0.97267 0.97624 0.98644 0.99056 0.99111 0.99864 1.00539 1.00553 1.04190 1.04611 1.04637 1.05406 1.05493 1.07829 1.08358 1.08826 1.09434 1.09470 1.10765 1.12187 1.12350 1.12984 1.13492 1.14042 1.14813 1.16118 1.17406 1.17503 1.17916 1.19879 1.20270 1.20489 1.20920 1.21678 1.22903 1.24143 1.24907 1.24986 1.26181 1.27739 1.30210 1.31119 1.32614 1.32861 1.33702 1.36325 1.37096 1.37941 1.39004 1.41284 1.42424 1.43498 1.44995 1.45911 1.47465 1.51634 1.51842 1.52880 1.54559 1.54923 1.57739 1.59518 1.59680 1.60017 1.60747 1.60776 1.61992 1.62274 1.62483 1.64500 1.64812 1.65310 1.65704 1.66078 1.67999 1.68508 1.68974 1.70270 1.70691 1.72711 1.72770 1.74612 1.75407 1.76004 1.78045 1.78145 1.78822 1.79983 1.80437 1.81149 1.82904 1.83077 1.84449 1.85028 1.85983 1.86840 1.87417 1.88001 1.90747 1.92036 1.92558 1.93556 1.93620 1.95487 1.97588 1.99769 2.00983 2.02793 2.04948 2.05381 2.07416 2.10770 2.11250 2.13342 2.15119 2.16480 2.18776 2.19823 2.21872 2.24451 2.25872 2.26591 2.26652 2.27122 2.28637 2.29109 2.29767 2.30232 2.31072 2.31283 2.31874 2.33314 2.33723 2.34626 2.37265 2.38053 2.39263 2.39520 2.39570 2.41665 2.42953 2.43582 2.46084 2.47495 2.48271 2.50121 2.50189 2.51701 2.51723 2.53552 2.54320 2.54335 2.55340 2.57509 2.58041 2.58878 2.58910 2.59065 2.60220 2.60395 2.63669 2.65585 2.68495 2.69068 2.71265 2.75650 2.76154 2.77191 2.78262 2.79149 2.80505 2.81671 2.82328 2.83553 2.85203 2.87306 2.88068 2.88630 2.89503 2.90565 2.90903 2.92229 2.92947 2.95131 2.95346 2.96811 2.97537 2.98306 3.02619 3.02832 3.04043 3.07129 3.07273 3.08593 3.12133 3.13537 3.14237 3.14958 3.15747 3.18239 3.31217 3.32306 3.33268 3.33560 3.34830 3.36308 3.52006 3.52900 3.54982 3.57130 3.59261 3.61734 3.63260 3.68552 3.70910 3.71658 3.74634 3.77990 3.78294 3.82342 3.82572 3.84092 3.87471 3.90603 3.94890 3.94944 3.99008 4.00076 4.07257 4.17099 4.18100 4.35030 4.75452 4.77063 4.86514 4.87060 4.90498 4.91848 4.97695 5.02094 5.03261 5.03582 5.18161 5.18175 5.75039 5.75175 9.77591 9.78442 9.79950 9.81637 9.85648 9.86321 23.43303 23.44166 23.76844 23.78714 23.87761 23.88533 23.89002 23.92617 23.94227 23.95523 25.88459 25.88932 25.93442 25.93615 25.98836 25.99535 26.04717 26.04725 26.08525 26.08600 26.14115 26.17408 26.50236 26.53213 26.59981 26.62675 26.84220 26.86218 35.53376 35.56417 35.59864 35.60072 49.97257 49.97399 215.77239 215.78207 215.79995 215.82151 215.88189 215.89107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.400407 -0.171321 -0.031751 -0.400349 -0.031704 -0.171307 -0.493220 -0.493218 0.161030 0.161107 -0.162253 -0.162221 -0.741948 0.021319 0.021268 -0.741956 -0.715854 -0.715936 0.841497 0.841366 0.154648 0.154648 0.197476 0.179210 0.201723 0.192715 0.192717 0.201723 0.197474 0.179203 0.245421 0.245425 0.354228 0.354232 0.167507 0.167508 -0.00000 0.0009 0.0007 -0.0000 0.0011 -216.9818 -196.2877 -159.4561 11.6614 32.9733 -24.2366 -26.0733 -5.3791 31.4524 11.6614 32.9733 -24.2366 0.0381 0.0167 -0.0007 -0.0039 -0.0169 -0.0180 0.0054 -0.0021 0.0031 0.0070 -14345.0346 -2878.1551 -1166.3412 206.3731 448.0099 305.9221 -267.3556 105.3386 -31.3920 -3072.8425 -2388.4177 -628.0558 -363.5147 305.9012 -1.9187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-11-15T00:00:00.000 0 Electronic spectrum triforine_RS CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5615413 RMSD=4.912e-10 PG=C01 [X(C10H14Cl6N4O2)] 0 4.0053624226 -1.7903878453 -0.5754529512 0 3.3627603426 0.6875320507 -1.993873886 0 5.4189548748 0.6902841366 0.0931741257 0 -4.0069171396 1.787901533 0.5738639691 0 -5.4206675546 -0.6925599696 -0.0952393427 0 -3.3646489794 -0.6902807751 1.9919798157 0 3.6654892207 1.6844834549 3.0828633095 0 -3.6664772136 -1.6867874762 -3.0849315735 0 1.348810803 0.1792409909 0.3986105829 0 -1.3504612704 -0.1816484748 -0.4002942333 0 3.1258829138 -0.234209582 1.9499782112 0 -3.1274374488 0.2318902828 -1.9517477234 0 -0.6230436149 -1.2587666911 0.2797994739 0 0.8712614754 -1.1459995964 -0.0077330936 0 -0.872922576 1.1435869739 0.0060679408 0 0.621380641 1.256371322 -0.2814633654 0 2.7346925345 0.3927083517 0.6961037346 0 -2.736315806 -0.3951068632 -0.6978946179 0 3.8116608621 -0.0032974394 -0.3966893695 0 -3.8133557692 0.0008210015 0.3948574074 0 3.5304702629 0.4615989377 3.0321722103 0 -3.5318271701 -0.4638706736 -3.0340489914 0 -0.9883086436 -2.220628765 -0.0844702897 0 -0.7656644147 -1.2273947961 1.3669330915 0 -1.3840103305 1.9189728873 -0.5650377145 0 -1.0588270495 1.3271257945 1.0735815717 0 1.0571737639 -1.329569716 -1.0752389651 0 1.3823366757 -1.9213703408 0.563405554 0 0.986633567 2.2182264755 0.0828381667 0 0.7640086622 1.2250336559 -1.3685965347 0 2.8741030935 1.4655227548 0.8239453356 0 -2.8757094485 -1.4679137061 -0.8258183806 0 3.0243197512 -1.2358717639 2.0516455125 0 -3.0259089571 1.2335614823 -2.0533487286 0 3.7387974011 -0.1857618159 3.8947805405 0 -3.7398358242 0.1835127379 -3.8967169359 Gaussian 16 15-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 scrf=(smd,Solvent=Water) 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0054,-1.7904,-.5755;3.3628,.6875,-1.9939;5.419,.6903,.0932;-4.0069,1.7879,.5739;-5.4207,-.6926,-.0952;-3.3646,-.6903,1.992;3.6655,1.6845,3.0829;-3.6665,-1.6868,-3.0849;1.3488,.1792,.3986;-1.3505,-.1816,-.4003;3.1259,-.2342,1.95;-3.1274,.2319,-1.9517;-.623,-1.2588,.2798;.8713,-1.146,-.0077;-.8729,1.1436,.0061;.6214,1.2564,-.2815;2.7347,.3927,.6961;-2.7363,-.3951,-.6979;3.8117,-.0033,-.3967;-3.8134,.0008,.3949;3.5305,.4616,3.0322;-3.5318,-.4639,-3.034;-.9883,-2.2206,-.0845;-.7657,-1.2274,1.3669;-1.384,1.919,-.565;-1.0588,1.3271,1.0736;1.0572,-1.3296,-1.0752;1.3823,-1.9214,.5634;.9866,2.2182,.0828;.764,1.225,-1.3686;2.8741,1.4655,.8239;-2.8757,-1.4679,-.8258;3.0243,-1.2359,2.0516;-3.0259,1.2336,-2.0533;3.7388,-.1858,3.8948;-3.7398,.1835,-3.8967; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF23/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triforine_RS CONF23 water 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 2955.5022638025 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 -0.0585098323 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.926592 0.000000 2.932412 2.929797 0.000000 8.849955 7.881385 9.501731 0.000000 9.501888 9.091649 10.929097 2.932419 0.000000 7.881562 7.939990 9.091926 2.926593 2.929795 0.000000 5.057027 5.182549 3.605734 8.072892 9.915085 7.500158 0.000000 8.072505 7.499199 9.914429 5.057287 3.606096 5.182582 10.157012 0.000000 3.447536 3.168333 4.113457 5.594848 6.843227 5.050901 3.852008 6.385158 0.000000 5.594959 5.050686 6.843155 3.447444 4.113474 3.168380 6.385499 3.851837 2.838056 0.000000 3.094023 4.057054 3.092020 7.540521 8.799803 6.506671 2.292594 8.578838 2.394926 5.056105 0.000000 7.540599 6.506309 8.799582 3.094086 3.091947 4.057050 8.579113 2.292595 5.056061 2.394925 7.385440 0.000000 4.736689 4.984406 6.351329 4.562813 4.845456 3.281941 5.908587 4.557094 2.443398 1.466918 4.230090 3.670674 0.000000 3.249635 3.676161 4.905470 5.722120 6.308854 4.706322 5.036976 5.509326 1.466094 2.453595 3.122069 4.654822 1.525890 0.000000 5.722241 4.706247 6.308787 3.249532 4.905475 3.676359 5.509666 5.036789 2.453600 1.466091 4.654842 3.122030 2.430776 2.878294 0.000000 4.562949 3.281934 4.845361 4.736586 6.351327 4.984619 4.557255 5.908244 1.466924 2.443396 3.670653 4.230018 2.861735 2.430793 1.525889 0.000000 2.827962 2.778015 2.767190 6.885551 8.265224 6.328833 2.869092 7.719813 1.433436 4.268543 1.455423 6.434403 3.764980 2.517019 3.748981 2.483473 0.000000 6.885639 6.328538 8.265126 2.827954 2.767204 2.778013 7.720229 2.869074 4.268543 1.433431 6.434477 1.455421 2.483488 3.748970 2.517017 3.764960 5.700510 0.000000 1.806424 1.797152 1.817805 8.079637 9.262928 7.594545 3.870046 8.123013 2.594504 5.165203 2.455700 7.115097 4.658374 3.178522 4.839719 3.431899 1.584575 6.566600 0.000000 8.079745 7.594357 9.262933 1.806424 1.817807 1.797153 8.123621 3.870210 5.165250 2.594496 7.115242 2.455694 3.431893 4.839723 3.178556 4.658401 6.566678 1.584576 7.665993 0.000000 4.279244 5.033916 3.500911 8.038319 9.551736 7.067637 1.231360 9.686618 3.431474 6.001590 1.348697 8.319853 5.271327 4.347044 5.386305 4.480474 2.468851 7.343021 3.471641 7.816619 0.000000 8.038257 7.067038 9.551340 4.279395 3.500945 5.033903 9.686764 1.231359 6.001447 3.431424 8.319758 1.348700 4.480455 5.386193 4.346953 5.271157 7.342822 2.468843 7.816304 3.471685 9.355831 0.000000 5.036161 5.570909 7.039744 5.061000 4.688381 3.507222 6.851258 4.057135 3.384504 2.094836 5.001141 3.751992 1.091462 2.149120 3.367411 3.836592 4.615145 2.600836 5.296579 3.625670 6.109596 4.272669 0.000000 5.181942 5.657372 6.599202 4.497409 4.908467 2.726517 5.573022 5.333372 2.717955 2.135103 4.058386 4.326792 1.096898 2.139126 2.735875 3.287887 3.915003 2.973161 5.055758 3.426641 4.907392 5.253881 1.772754 0.000000 6.542538 5.107823 6.944297 2.862502 4.830674 4.155656 6.233748 4.955908 3.379881 2.107339 5.594697 2.794414 3.375033 3.845893 1.090227 2.130974 4.569866 2.683532 5.542424 3.240744 6.262266 4.048096 4.186147 3.743594 0.000000 6.171241 5.419299 6.582433 3.025437 4.946810 3.198468 5.146269 5.759926 2.751353 2.129263 4.551663 3.825089 2.739861 3.318257 1.099014 2.159688 3.925101 2.986332 5.258648 3.131642 5.064273 5.118205 3.732642 2.587967 1.772315 0.000000 3.025550 3.198174 4.946730 6.171157 6.582447 5.419321 5.760004 5.145809 2.129271 2.751360 3.825090 4.551637 2.159693 1.099013 3.318283 2.739906 2.986296 3.925070 3.131553 5.258629 5.118233 5.064119 2.441231 3.049161 4.095450 4.019070 0.000000 2.862590 4.155494 4.830750 6.542390 6.944397 5.107864 4.956070 6.233451 2.107332 3.379872 2.794468 5.594693 2.130968 1.090228 3.845879 3.375041 2.683549 4.569864 3.240741 5.542423 4.048188 6.262187 2.475734 2.396073 4.865624 4.095398 1.772319 0.000000 5.061132 3.507383 4.688303 5.036053 7.039737 5.571166 4.057253 6.850937 2.094838 3.384498 3.751938 5.001065 3.836579 3.367422 2.149114 1.091463 2.600831 4.615128 3.625727 5.296616 4.272636 6.109429 4.861258 4.073298 2.475732 2.441217 3.732690 4.186142 0.000000 4.497579 2.726424 4.908284 5.181863 6.599153 5.657536 5.333402 5.572586 2.135110 2.717967 4.326752 4.058294 3.287915 2.735919 2.139131 1.096897 2.973104 3.914967 3.426600 5.055762 5.253847 4.907172 4.073351 3.979627 2.396089 3.049162 2.588050 3.743637 1.772754 0.000000 3.720083 2.963808 2.758857 6.893106 8.620060 6.703269 2.403528 8.245943 2.040085 4.696688 2.054369 6.726426 4.466305 3.394571 3.848736 2.518021 1.089362 6.103666 2.127533 6.859415 2.512956 7.722864 5.415825 4.560104 4.501824 3.943274 3.836753 3.710026 2.162948 3.052470 0.000000 6.893172 6.702895 8.619966 3.720091 2.758937 2.963741 8.246374 2.403500 4.696692 2.040081 6.726528 2.054365 2.518062 3.848725 3.394573 4.466284 6.103669 1.089362 6.859313 2.127537 7.723098 2.512942 2.162975 3.052589 3.710010 3.836799 3.943212 4.501835 5.415808 4.560057 6.662366 0.000000 2.858597 4.492243 3.644169 7.795212 8.730528 6.412500 3.162749 8.447160 2.746343 5.124657 1.011918 7.485025 4.055024 2.980734 5.003470 4.174780 2.138610 6.438306 2.851927 7.143400 2.024606 8.333267 4.651228 3.851348 6.019423 4.919111 3.695382 2.319671 4.467568 4.781539 2.971085 6.568408 0.000000 7.795333 6.412237 8.730317 2.858656 3.644037 4.492282 8.447415 3.162741 5.124634 2.746367 7.485020 1.011917 4.174810 5.003478 2.980712 4.054975 6.438249 2.138617 7.143298 2.851918 8.333340 2.024599 4.467631 4.781562 2.319631 3.695383 4.919137 6.019437 4.651167 3.851290 6.568316 2.971087 7.717146 0.000000 4.756981 5.964922 4.247658 8.655630 10.003644 7.371170 2.040196 10.286280 4.250702 6.659447 2.039673 9.027819 5.765855 4.937047 6.177153 5.407314 3.402115 7.941258 4.295965 8.325821 1.098439 10.047288 6.505433 5.269268 7.110770 5.767599 5.761987 4.434332 5.280575 6.208289 3.592279 8.226765 2.238382 9.118990 0.000000 8.655355 7.370327 10.002974 4.757257 4.247815 5.964984 10.286219 2.040196 6.659143 4.250579 9.027537 2.039676 5.407204 6.176894 4.936868 5.765526 7.940862 3.402105 8.325274 4.296090 10.047098 1.098439 5.280532 6.208250 4.434165 5.761903 5.767275 7.110547 6.505108 5.268849 8.226323 3.592261 9.118743 2.238370 10.806190 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;17;18;19;20;21;22;1;2;3;4;5;6;9;10;11;12;7;8;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0Cl0Cl0Cl0Cl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8924,-1.3178,-1.6411;-3.2364,-2.0037,1.1273;-5.4334,-.1492,.5632;3.8923,1.318,1.641;5.4335,.149,-.563;3.2367,2.0035,-1.1276;-3.9297,3.1207,.7821;3.9291,-3.121,-.782;-1.3798,.3275,.0516;1.3798,-.3273,-.0516;-3.2465,1.5809,-.7729;3.2465,-1.5808,.773;.6435,-.0023,-1.278;-.8299,-.3655,-1.1175;.8299,.3657,1.1175;-.6434,.0025,1.278;-2.7896,.5622,.1608;2.7896,-.5622,-.1608;-3.7728,-.6748,.0428;3.7729,.6748,-.0428;-3.7498,2.7703,-.3845;3.7495,-2.7704,.3847;1.0661,-.5707,-2.1085;.708,1.0645,-1.5248;1.3532,.0522,2.0211;.9338,1.4557,1.0234;-.9338,-1.4555,-1.0235;-1.3531,-.052,-2.0211;-1.066,.5709,2.1085;-.708,-1.0643,1.5249;-2.9742,.9483,1.1626;2.9742,-.9484,-1.1625;-3.1183,1.4312,-1.7654;3.1182,-1.4311,1.7655;-3.9961,3.4207,-1.2348;3.9956,-3.4208,1.235; 0.3425452 0.0826326 0.0754165 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= 1.04D-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= 1118 1118 1118 1118 1118 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56525724442 -3520.63582018396 -0.070562939543 -3520.63341322746 0.002406956502 -3520.63696339225 -0.003550164785 -3520.63702657414 -0.000063181890 -3520.63703018126 -0.000003607121 -3520.63703167577 -0.000001494514 -3520.63703171240 -0.000000036626 -3520.63703172016 -0.000000007768 -3520.63703172070 -0.000000000535 -3520.63703172071 -0.000000000015 -3520.63703172060 0.000000000113 -3520.63703172 12 3.510671943188e+03 -1.424323036874e+04 4.256469337837e+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. PT35767.800S 2021-11-15T16:52:28.000 -101.57476 -101.57476 -101.57470 -101.57470 -101.57080 -101.57080 -19.11447 -19.11447 -14.35748 -14.35748 -14.32655 -14.32654 -10.36515 -10.36514 -10.28543 -10.28542 -10.27672 -10.27672 -10.19690 -10.19690 -10.19578 -10.19578 -9.48988 -9.48988 -9.48986 -9.48986 -9.48572 -9.48572 -7.25418 -7.25418 -7.25417 -7.25417 -7.25004 -7.25004 -7.24464 -7.24464 -7.24464 -7.24464 -7.24457 -7.24457 -7.24448 -7.24448 -7.24049 -7.24049 -7.24043 -7.24043 -1.05587 -1.05580 -0.98717 -0.97900 -0.93753 -0.93029 -0.92725 -0.90332 -0.84506 -0.84497 -0.84101 -0.84081 -0.77517 -0.77258 -0.73787 -0.67146 -0.65874 -0.63643 -0.63241 -0.61260 -0.59830 -0.57834 -0.56325 -0.54789 -0.52494 -0.51287 -0.50747 -0.49913 -0.49155 -0.48950 -0.47018 -0.46889 -0.46885 -0.46144 -0.45082 -0.44963 -0.44146 -0.42311 -0.41967 -0.41871 -0.40973 -0.40965 -0.38541 -0.36947 -0.36749 -0.36157 -0.36125 -0.35733 -0.35396 -0.35388 -0.34480 -0.34402 -0.32873 -0.32819 -0.32670 -0.32528 -0.31488 -0.31480 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0.33604 0.33654 0.34456 0.34611 0.34648 0.35356 0.35366 0.36216 0.36242 0.36293 0.36559 0.36639 0.37184 0.37269 0.37694 0.37841 0.38129 0.38493 0.39144 0.39287 0.39435 0.39591 0.39909 0.40259 0.40673 0.41641 0.41898 0.42276 0.42405 0.43110 0.43275 0.43593 0.43874 0.44079 0.44289 0.44370 0.44911 0.45426 0.45536 0.45828 0.46369 0.46868 0.47488 0.47563 0.48688 0.48755 0.49063 0.49514 0.50973 0.51080 0.51788 0.51969 0.52687 0.53069 0.53718 0.53845 0.53880 0.54374 0.55140 0.55593 0.55706 0.56066 0.56452 0.56609 0.56869 0.57264 0.57337 0.58271 0.58431 0.59199 0.59234 0.59957 0.60517 0.60814 0.61405 0.61482 0.62114 0.62212 0.63266 0.63321 0.63883 0.64129 0.64223 0.64642 0.64747 0.66081 0.66221 0.66952 0.67146 0.68027 0.68917 0.69129 0.69436 0.70118 0.70199 0.70775 0.70943 0.71764 0.72178 0.72234 0.73105 0.73506 0.74524 0.75270 0.75383 0.75579 0.75986 0.77251 0.77576 0.77724 0.78044 0.78358 0.78770 0.79038 0.79346 0.79473 0.80642 0.80933 0.81250 0.82071 0.82743 0.82807 0.83548 0.83753 0.85195 0.86104 0.86417 0.86994 0.87426 0.88441 0.88965 0.89542 0.90542 0.90838 0.91118 0.92345 0.92371 0.93038 0.93579 0.94396 0.94728 0.96194 0.96333 0.96848 0.97508 0.98158 0.99619 0.99732 1.01292 1.01389 1.01684 1.02298 1.02604 1.03470 1.03505 1.03759 1.05075 1.05462 1.06818 1.07638 1.09025 1.09137 1.09424 1.10114 1.10736 1.10948 1.11333 1.11501 1.12009 1.12320 1.13020 1.13145 1.13526 1.14236 1.14504 1.14521 1.15214 1.15472 1.15932 1.16162 1.16607 1.16981 1.17126 1.17502 1.17655 1.17878 1.18246 1.18297 1.18774 1.18900 1.19687 1.19812 1.20268 1.21144 1.21691 1.22000 1.22226 1.22454 1.22663 1.23346 1.23454 1.23588 1.25050 1.25157 1.25702 1.26218 1.26799 1.26912 1.27623 1.27664 1.28427 1.28753 1.29247 1.29917 1.31008 1.31289 1.31933 1.32527 1.33106 1.33541 1.34288 1.34631 1.34728 1.35288 1.35629 1.36116 1.37185 1.37546 1.37863 1.38130 1.38321 1.38718 1.38961 1.39150 1.40255 1.40948 1.41079 1.41461 1.42793 1.43623 1.44775 1.45162 1.45744 1.46152 1.46456 1.47121 1.47982 1.48374 1.48533 1.49421 1.50031 1.50553 1.51849 1.52020 1.53720 1.54059 1.54218 1.55344 1.55696 1.56478 1.56497 1.57311 1.57928 1.58943 1.59816 1.60633 1.61224 1.61376 1.62040 1.62749 1.63142 1.63897 1.63899 1.65252 1.66308 1.68517 1.69669 1.70891 1.71238 1.72304 1.72680 1.74287 1.74513 1.76407 1.77203 1.77688 1.78447 1.78690 1.80980 1.81090 1.81796 1.82078 1.83640 1.83994 1.85141 1.86876 1.87486 1.88330 1.90296 1.91022 1.91372 1.91541 1.94467 1.94565 1.94719 1.95830 1.97378 1.98025 1.98500 1.99805 2.00405 2.00493 2.01127 2.02887 2.03752 2.04065 2.04663 2.05628 2.05735 2.05867 2.07171 2.07938 2.08005 2.08433 2.08986 2.10039 2.10624 2.11408 2.12006 2.12666 2.12846 2.12947 2.14048 2.14719 2.15210 2.15866 2.16302 2.17113 2.17201 2.17401 2.18653 2.18810 2.19613 2.19714 2.20884 2.21005 2.22059 2.23604 2.23624 2.23824 2.24953 2.25387 2.26741 2.27669 2.28051 2.28177 2.29504 2.29888 2.30723 2.31059 2.31389 2.33133 2.33280 2.33450 2.33940 2.34284 2.35494 2.36937 2.38096 2.40300 2.40325 2.40718 2.42371 2.42620 2.42956 2.43806 2.44557 2.45765 2.46458 2.47122 2.47323 2.48283 2.48341 2.49065 2.49187 2.49992 2.50094 2.52371 2.53736 2.55651 2.57279 2.57896 2.58232 2.58956 2.61973 2.62398 2.64785 2.65698 2.65901 2.66731 2.68541 2.69122 2.69419 2.69563 2.71058 2.71597 2.73220 2.74789 2.76757 2.76805 2.79290 2.80343 2.80754 2.81750 2.82904 2.85356 2.85670 2.86398 2.87933 2.88326 2.90376 2.90465 2.91162 2.92232 2.92456 2.94514 2.94529 2.95047 2.95948 2.96784 2.96817 2.97095 2.98576 2.99204 3.00066 3.01278 3.01855 3.04833 3.05307 3.07711 3.07842 3.09826 3.10551 3.11431 3.12014 3.13256 3.13606 3.14344 3.14429 3.16469 3.18182 3.18451 3.19584 3.19612 3.19895 3.23816 3.25399 3.25489 3.26013 3.27337 3.27851 3.28260 3.29562 3.30089 3.32108 3.32835 3.33005 3.33982 3.36718 3.36943 3.37566 3.37639 3.39099 3.39418 3.40863 3.40913 3.42336 3.43775 3.44808 3.45829 3.47737 3.48990 3.51433 3.52134 3.52864 3.53270 3.55103 3.55701 3.55827 3.57800 3.58840 3.60445 3.61549 3.62097 3.63687 3.64293 3.65036 3.65587 3.66962 3.68047 3.69720 3.70621 3.71486 3.71823 3.72409 3.73040 3.74278 3.74553 3.76153 3.78064 3.79089 3.80310 3.81125 3.83697 3.85094 3.86013 3.87629 3.87881 3.89384 3.90561 3.91137 3.93409 3.94200 3.96493 3.98517 3.99658 4.02449 4.03880 4.04666 4.06607 4.07788 4.09822 4.10588 4.10843 4.11261 4.13086 4.13869 4.15222 4.15741 4.18509 4.20132 4.20740 4.21285 4.24663 4.24828 4.26509 4.26587 4.27161 4.27531 4.28175 4.28890 4.32124 4.34152 4.34311 4.34975 4.36895 4.39322 4.40696 4.41287 4.42208 4.45836 4.50762 4.51169 4.53214 4.53656 4.56275 4.57733 4.58761 4.59451 4.60690 4.63835 4.66205 4.67866 4.68996 4.70742 4.71684 4.71818 4.74022 4.75046 4.76730 4.77144 4.78515 4.79027 4.79342 4.80282 4.80423 4.83136 4.84752 4.84981 4.86979 4.87730 4.87769 4.89031 4.94494 4.99898 5.00881 5.05058 5.06368 5.07915 5.08657 5.10930 5.11101 5.11584 5.12454 5.15101 5.15743 5.17473 5.17577 5.18535 5.18708 5.19290 5.19576 5.20441 5.21276 5.22473 5.23233 5.23533 5.23597 5.24000 5.24529 5.24726 5.24996 5.25386 5.25394 5.26487 5.26763 5.28376 5.28379 5.30859 5.32595 5.33093 5.33468 5.34099 5.34311 5.35556 5.36536 5.37083 5.38651 5.43511 5.45787 5.55579 5.56183 5.56624 5.57909 5.58151 5.59282 5.60646 5.60949 5.62015 5.62976 5.63935 5.66622 5.67764 5.78192 5.78852 5.80531 5.81896 5.82316 5.82744 5.84408 5.85174 5.87149 5.88812 5.90097 5.90628 5.94454 5.95885 6.03518 6.05112 6.10485 6.11998 6.25155 6.25184 6.28633 6.29073 6.69172 6.69176 6.85598 6.86067 7.13693 7.14376 7.16834 7.17013 7.18672 7.18970 7.24862 7.31847 7.35700 7.37624 7.38183 7.39570 7.40621 7.40899 7.46558 7.48545 7.51400 7.51495 7.52434 7.53730 7.54665 7.60385 7.61260 7.63144 7.73168 7.74077 7.78623 7.80003 7.86831 7.86871 7.92556 7.92710 7.95925 7.97501 8.00835 8.06065 8.07240 8.08202 8.12144 8.22757 8.25462 8.26313 8.26932 8.29978 8.31691 8.45101 8.45486 8.47572 8.55648 8.70561 10.05242 10.05577 10.06420 10.07262 10.10411 10.11335 10.36357 10.36867 10.61569 10.61631 10.62973 10.63486 10.67936 10.71742 10.80069 10.80666 10.89159 10.91029 11.16651 11.17615 11.22958 11.23615 11.32789 11.44180 11.45003 11.46359 14.37023 14.37110 14.41310 14.41461 14.64354 14.64388 14.79734 14.79764 15.02548 15.02779 23.85620 23.85868 24.39659 24.40565 24.45014 24.45692 24.54447 24.57663 25.08876 25.08882 26.05887 26.07938 26.24026 26.25822 26.32221 26.32615 26.56197 26.56529 26.73108 26.73767 26.80896 26.82202 28.10951 28.12969 28.21618 28.24718 28.42442 28.42620 36.07743 36.11356 36.16629 36.17023 50.39536 50.39543 216.08961 216.09081 216.09743 216.11370 216.16806 216.18120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl Cl Cl Cl Cl O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.616770 -0.764061 -0.786328 -0.616751 -0.786309 -0.764059 -0.771528 -0.771526 -0.579175 -0.579109 -0.638069 -0.637968 -0.329859 0.366760 0.366842 -0.329987 0.138660 0.138218 2.068769 2.068917 0.626263 0.626286 0.170053 0.194889 0.181314 0.155823 0.155822 0.181309 0.170054 0.194895 0.185982 0.185989 0.228505 0.228505 0.168823 0.168821 -0.00000 0.0009 0.0007 -0.0000 0.0011 -215.1617 -195.2512 -158.9484 12.3367 32.8118 -23.8554 -25.3746 -5.4641 30.8387 12.3367 32.8118 -23.8554 0.0381 0.0163 -0.0006 -0.0037 -0.0166 -0.0177 0.0052 -0.0022 0.0029 0.0068 -14251.9041 -2870.0429 -1164.9519 224.1422 448.7500 313.3058 -262.5982 103.7239 -30.2511 -3056.5212 -2375.0549 -626.1370 -357.4090 301.5745 -0.5188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 PAULAPLA 2021-11-15T00:00:00.000 0 Single Point triforine_RS CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6370317 RMSD=3.666e-09 Dipole=-0.0003587,0.0000473,0.0002515 Quadrupole=-16.6790819,10.6144812,6.0646008,-25.3054671,-3.5219814,-24.005209 PG=C01 [X(C10H14Cl6N4O2)] 0 4.0053624226 -1.7903878453 -0.5754529512 0 3.3627603426 0.6875320507 -1.993873886 0 5.4189548748 0.6902841366 0.0931741257 0 -4.0069171396 1.787901533 0.5738639691 0 -5.4206675546 -0.6925599696 -0.0952393427 0 -3.3646489794 -0.6902807751 1.9919798157 0 3.6654892207 1.6844834549 3.0828633095 0 -3.6664772136 -1.6867874762 -3.0849315735 0 1.348810803 0.1792409909 0.3986105829 0 -1.3504612704 -0.1816484748 -0.4002942333 0 3.1258829138 -0.234209582 1.9499782112 0 -3.1274374488 0.2318902828 -1.9517477234 0 -0.6230436149 -1.2587666911 0.2797994739 0 0.8712614754 -1.1459995964 -0.0077330936 0 -0.872922576 1.1435869739 0.0060679408 0 0.621380641 1.256371322 -0.2814633654 0 2.7346925345 0.3927083517 0.6961037346 0 -2.736315806 -0.3951068632 -0.6978946179 0 3.8116608621 -0.0032974394 -0.3966893695 0 -3.8133557692 0.0008210015 0.3948574074 0 3.5304702629 0.4615989377 3.0321722103 0 -3.5318271701 -0.4638706736 -3.0340489914 0 -0.9883086436 -2.220628765 -0.0844702897 0 -0.7656644147 -1.2273947961 1.3669330915 0 -1.3840103305 1.9189728873 -0.5650377145 0 -1.0588270495 1.3271257945 1.0735815717 0 1.0571737639 -1.329569716 -1.0752389651 0 1.3823366757 -1.9213703408 0.563405554 0 0.986633567 2.2182264755 0.0828381667 0 0.7640086622 1.2250336559 -1.3685965347 0 2.8741030935 1.4655227548 0.8239453356 0 -2.8757094485 -1.4679137061 -0.8258183806 0 3.0243197512 -1.2358717639 2.0516455125 0 -3.0259089571 1.2335614823 -2.0533487286 0 3.7387974011 -0.1857618159 3.8947805405 0 -3.7398358242 0.1835127379 -3.8967169359