Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RR CONF4 gas EM64L-G16RevC.01 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 420.8506 0 1 AuxInfo=1/0/N:13;14;15;16;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:3.7386,1.8833,.6661;3.293,-.3485,2.4332;5.3849,-.4453,.4605;-5.3609,-.4263,-.6545;-3.3559,1.4896,-1.4338;-3.1157,-1.2637,-2.2423;3.434,-2.1787,-2.4806;-3.12,-1.3217,3.0313;1.4017,-.5212,.1507;-1.4276,-.4888,.0923;3.1053,-.1237,-1.5529;-3.3131,.2791,1.4287;-.6844,.6587,.5636;.6727,.7038,-.1165;-.7079,-1.7199,.3606;.6471,-1.6747,-.315;2.7807,-.5759,-.223;-2.8369,-.5353,.3448;3.7359,.1026,.7974;-3.6325,-.1973,-.9412;3.4058,-.978,-2.5655;-3.4044,-.2009,2.6948;-.5335,.6354,1.6532;-1.2096,1.5817,.3208;-.5814,-1.8946,1.4381;-1.2678,-2.5614,-.0499;1.2137,1.5598,.281;.5204,.8672,-1.1947;.5016,-1.6596,-1.4052;1.1946,-2.5859,-.0691;3.0693,-1.6283,-.1845;-3.1168,-1.5655,.5809;3.1063,.864,-1.7483;-3.5302,1.2484,1.2629;3.6245,-.4345,-3.4999;-3.7794,.5647,3.3943; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2831327/Gau-34213.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2831327/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF4/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triforine_RR CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7856 1.7537 1.77 1.7669 1.779 1.7599 1.2041 1.2043 1.4503 1.455 1.4298 1.4461 1.4511 1.4326 1.4417 1.3585 1.0069 1.4369 1.3571 1.0071 1.5187 1.1003 1.0894 1.0878 1.1011 1.5148 1.0989 1.0909 1.0999 1.0911 1.5537 1.0919 1.5494 1.0933 1.1029 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 110.4886 117.9684 112.7203 110.9853 118.2889 115.324 122.6936 119.1366 118.1688 121.7114 119.5233 118.6477 109.6864 112.1156 110.6061 108.7565 107.807 107.7451 109.9728 110.3248 112.0376 107.709 108.6177 108.0537 109.6227 111.921 109.2923 109.8182 108.3146 107.7867 110.1734 112.0194 109.2515 108.9136 108.8689 107.5314 116.5009 113.8632 106.4154 109.2976 105.9852 103.6029 116.1367 110.594 108.6932 109.409 106.6351 104.6778 108.9969 107.0568 112.8372 109.4621 110.1853 108.2129 108.6554 109.1857 109.8363 108.9176 110.9078 109.3088 125.4296 123.136 111.4342 125.02 123.313 111.6667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 58.2482 176.9174 -62.6537 -170.0502 -51.3809 69.048 -58.2285 63.1763 -177.7838 167.4059 -71.1892 47.8507 -47.7983 80.8371 -165.6828 82.8936 -148.471 -34.9909 58.7702 -62.1621 177.555 -164.62 74.4477 -45.8352 -58.5952 63.5096 -177.167 163.4124 -74.4829 44.8406 -21.7838 103.6532 -141.9603 113.0149 -121.5482 -7.1616 -104.705 124.4853 13.4146 74.935 -55.8747 -166.9454 0.1777 -179.9594 -179.4656 0.3973 -90.796 143.1675 30.4831 85.2068 -40.8296 -153.514 -0.755 179.4635 -176.7918 3.4268 -58.149 -178.4141 64.7872 64.7917 -55.4734 -172.2721 -178.6476 61.0873 -55.7115 57.7279 -65.5094 177.5151 -65.6244 171.1383 54.1628 176.9034 53.6661 -63.3094 -78.0481 44.0344 163.6825 54.1631 176.2455 -64.1064 166.8026 -71.115 48.5332 174.0516 -65.8273 54.2781 -56.8 63.3211 -176.5735 57.157 177.2781 -62.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3003.7040463918 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= 1.80D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 28 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00228 0.00471 0.00685 0.00711 0.00919 0.01136 0.01254 0.01363 0.01417 0.01484 0.01647 0.02212 0.02245 0.02365 0.03135 0.04402 0.04848 0.05080 0.05272 0.05481 0.05612 0.05787 0.05946 0.06017 0.06263 0.06303 0.06480 0.06735 0.07310 0.07975 0.08573 0.08783 0.08909 0.08986 0.09004 0.09051 0.09141 0.09446 0.09562 0.09922 0.10123 0.12599 0.15172 0.15655 0.15977 0.15998 0.16017 0.16243 0.18697 0.18969 0.19199 0.19824 0.20273 0.20973 0.21316 0.21663 0.21993 0.22196 0.22393 0.23621 0.24975 0.25656 0.26128 0.26378 0.26982 0.27380 0.28268 0.28605 0.28774 0.29164 0.29439 0.30075 0.30500 0.33351 0.33365 0.33499 0.33605 0.33706 0.33763 0.34059 0.34483 0.34527 0.34694 0.34706 0.34810 0.35067 0.35192 0.35976 0.36479 0.37834 0.38698 0.40608 0.41828 0.43090 0.46496 0.46735 0.47045 0.52475 0.53401 1.00994 1.02719 -5.25408868e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.42735 3.38381 3.41024 3.41019 3.42744 3.38378 2.29383 2.29382 2.76080 2.77368 2.72750 2.76082 2.77371 2.72759 2.74579 2.57642 1.90746 2.74572 2.57645 1.90747 2.88286 2.08147 2.05949 2.05948 2.08147 2.87754 2.07795 2.06324 2.07794 2.06324 2.95482 2.06350 2.95482 2.06349 2.08699 2.08699 1.94978 2.05332 2.00353 1.94976 2.05321 2.00342 2.11207 2.09053 2.07892 2.11215 2.09047 2.07887 1.91373 1.94425 1.91451 1.90343 1.89490 1.89222 1.91372 1.91453 1.94423 1.89493 1.90342 1.89223 1.91515 1.93819 1.89829 1.92122 1.89700 1.89325 1.91514 1.93818 1.89832 1.92124 1.89699 1.89324 2.01697 1.94154 1.89646 1.91218 1.85799 1.82702 2.01702 1.94146 1.89649 1.91222 1.85791 1.82707 1.90568 1.90003 1.93606 1.90379 1.90304 1.91496 1.90002 1.90380 1.91499 1.90567 1.93599 1.90308 2.17221 2.14940 1.96158 2.17225 2.14939 1.96155 1.01714 3.09657 -1.09148 -2.89409 -0.81465 1.28048 -1.01274 1.11527 -3.08577 2.87527 -1.27991 0.80224 -0.37542 1.81917 -2.46169 1.97364 -2.11496 -0.11264 1.01712 -1.09153 3.09652 -2.89441 1.28012 -0.81501 -1.01272 1.11527 -3.08576 2.87559 -1.27960 0.80255 -0.37524 1.81937 -2.46146 1.97354 -2.11503 -0.11269 -1.48601 2.58764 0.62123 1.59299 -0.61654 -2.58295 -0.01215 3.13039 -3.09156 0.05098 -1.48707 2.58663 0.62019 1.59157 -0.61792 -2.58436 -0.01228 3.13032 -3.09133 0.05128 -1.00065 -3.09211 1.13249 1.13253 -0.95892 -3.01750 -3.09208 1.09965 -0.95893 0.98721 -1.15088 3.06106 -1.15089 2.99420 0.92296 3.06104 0.92295 -1.14830 -1.14071 0.95852 3.04255 1.11092 -3.07304 -0.98901 3.09742 -1.08654 0.99749 3.04268 -1.14061 0.95859 -0.98885 1.11105 -3.07294 0.99760 3.09750 -1.08649 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00009 -0.00008 0.00010 0.00011 0.00011 0.00008 0.00012 0.00004 0.00002 0.00006 -0.00004 -0.00005 0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00009 0.00006 0.00008 0.00009 0.00007 0.00008 0.00009 0.00006 0.00008 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00007 0.00005 -0.00002 0.00000 0.00007 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00006 0.00006 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00004 -0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00013 -0.00013 -0.00012 -0.00010 -0.00010 -0.00009 0.00001 0.00004 0.00004 0.00018 0.00021 0.00021 -0.00003 -0.00003 -0.00004 -0.00019 -0.00019 -0.00020 -0.00019 -0.00018 -0.00020 -0.00004 -0.00003 -0.00005 -0.00023 -0.00024 -0.00022 -0.00011 -0.00011 -0.00009 0.00003 0.00003 -0.00010 -0.00010 0.00029 0.00025 0.00030 0.00048 0.00044 0.00048 0.00005 0.00004 -0.00014 -0.00015 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00004 0.00002 0.00002 0.00004 0.00002 0.00005 0.00001 0.00004 0.00005 0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00000 3.42740 3.38380 3.41020 3.41017 3.42743 3.38379 2.29384 2.29383 2.76081 2.77369 2.72745 2.76082 2.77370 2.72752 2.74584 2.57640 1.90746 2.74579 2.57642 1.90747 2.88286 2.08147 2.05949 2.05948 2.08146 2.87754 2.07795 2.06324 2.07794 2.06324 2.95483 2.06350 2.95482 2.06349 2.08700 2.08699 1.94979 2.05332 2.00355 1.94977 2.05327 2.00349 2.11208 2.09052 2.07892 2.11212 2.09049 2.07890 1.91373 1.94424 1.91452 1.90342 1.89492 1.89222 1.91372 1.91453 1.94423 1.89494 1.90342 1.89222 1.91514 1.93818 1.89830 1.92123 1.89702 1.89324 1.91513 1.93817 1.89831 1.92124 1.89701 1.89324 2.01698 1.94154 1.89648 1.91218 1.85796 1.82702 2.01702 1.94150 1.89649 1.91219 1.85791 1.82704 1.90567 1.90002 1.93605 1.90380 1.90303 1.91499 1.90002 1.90381 1.91499 1.90567 1.93601 1.90305 2.17222 2.14938 1.96158 2.17224 2.14938 1.96156 1.01713 3.09657 -1.09149 -2.89406 -0.81462 1.28051 -1.01275 1.11525 -3.08579 2.87524 -1.27995 0.80219 -0.37555 1.81905 -2.46181 1.97354 -2.11505 -0.11272 1.01714 -1.09149 3.09656 -2.89423 1.28033 -0.81480 -1.01275 1.11525 -3.08579 2.87540 -1.27979 0.80235 -0.37543 1.81919 -2.46166 1.97350 -2.11507 -0.11273 -1.48625 2.58740 0.62101 1.59288 -0.61665 -2.58305 -0.01212 3.13042 -3.09166 0.05088 -1.48678 2.58688 0.62048 1.59205 -0.61748 -2.58388 -0.01223 3.13036 -3.09147 0.05113 -1.00064 -3.09210 1.13250 1.13252 -0.95894 -3.01753 -3.09209 1.09964 -0.95895 0.98722 -1.15085 3.06107 -1.15087 2.99424 0.92298 3.06106 0.92298 -1.14828 -1.14066 0.95853 3.04259 1.11097 -3.07302 -0.98896 3.09744 -1.08655 0.99750 3.04267 -1.14060 0.95859 -0.98884 1.11107 -3.07292 0.99759 3.09750 -1.08649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000866 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.514462e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8137 1.7906 1.8046 1.8046 1.8137 1.7906 1.2138 1.2138 1.461 1.4678 1.4433 1.461 1.4678 1.4434 1.453 1.3634 1.0094 1.453 1.3634 1.0094 1.5255 1.1015 1.0898 1.0898 1.1015 1.5227 1.0996 1.0918 1.0996 1.0918 1.5636 1.092 1.5636 1.092 1.1044 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 111.7141 117.6464 114.7941 111.7132 117.6403 114.7877 121.0126 119.7785 119.1133 121.0176 119.7752 119.1105 109.6489 111.3976 109.6935 109.0585 108.57 108.4163 109.6483 109.6942 111.3964 108.5715 109.0578 108.4166 109.7298 111.0504 108.764 110.0776 108.6903 108.4751 109.7294 111.0494 108.7655 110.0787 108.6898 108.4744 115.564 111.2422 108.6592 109.5599 106.4548 104.6805 115.5665 111.2375 108.6609 109.5621 106.4503 104.6833 109.1874 108.8635 110.9281 109.0793 109.036 109.7192 108.863 109.0799 109.7211 109.1868 110.924 109.0387 124.4586 123.1514 112.39 124.4607 123.1509 112.3884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 58.2777 177.4203 -62.5373 -165.8189 -46.6762 73.3661 -58.0256 63.9 -176.8017 164.7408 -73.3335 45.9648 -21.51 104.2309 -141.0447 113.081 -121.178 -6.4537 58.2769 -62.5402 177.4176 -165.8375 73.3454 -46.6968 -58.0247 63.9004 -176.8007 164.759 -73.3159 45.983 -21.4995 104.2425 -141.0314 113.0755 -121.1826 -6.4564 -85.1424 148.2608 35.5939 91.2716 -35.3252 -147.9922 -0.6961 179.3583 -177.1335 2.9209 -85.2027 148.203 35.534 91.1901 -35.4042 -148.0732 -0.7035 179.3543 -177.1199 2.9379 -57.3332 -177.1646 64.8872 64.8895 -54.942 -172.8902 -177.1632 63.0054 -54.9428 56.5631 -65.9405 175.3858 -65.9412 171.5552 52.8815 175.3846 52.881 -65.7927 -65.3576 54.9191 174.3251 63.6512 -176.0721 -56.6661 177.4691 -62.2542 57.1519 174.3329 -65.3519 54.9233 -56.6569 63.6583 -176.0665 57.1583 177.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575510218 0 0 0 0 0 0 0 0 0 0 0 0 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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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:-3.6235,1.2425,1.6491;-3.4564,1.8186,-1.2268;-5.4698,-.0624,-.2352;5.4697,.063,-.2349;3.6234,-1.2428,1.6489;3.4568,-1.8183,-1.2271;-2.3918,-3.3727,-.7178;2.3931,3.3729,-.7179;-1.4081,-.1607,-.1891;1.4079,.1602,-.1891;-3.0855,-1.7161,.6892;3.0848,1.7159,.6896;.6303,.429,1.0182;-.6306,-.4297,1.0181;.631,.4257,-1.4057;-.6312,-.426,-1.4058;-2.7716,-.6326,-.2266;2.7713,.6326,-.2265;-3.7833,.5408,-.0157;3.7832,-.5407,-.0157;-2.8528,-3.0151,.3467;2.853,3.015,.3469;.3426,1.4903,1.0828;1.221,.1782,1.899;.3678,1.4906,-1.4817;1.2353,.1558,-2.2742;-1.2213,-.179,1.8989;-.3429,-1.491,1.0826;-.368,-1.491,-1.4819;-1.2354,-.1561,-2.2742;-2.9849,-1.0048,-1.2308;2.9846,1.0051,-1.2305;-3.431,-1.5064,1.6141;3.4293,1.5061,1.6149;-3.1326,-3.7187,1.1506;3.1324,3.7185,1.1511; 0.3336238 0.0901699 0.0810482 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 622 622 622 622 MxSgAt= 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= 1.74D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 617 617 617 617 MxSgAt= 36 MxSgA2= 36. 1 4.03701065e-01 9.62370974e-02 1.87398911e+00 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 -0.001212648 0.016620526 -0.001447556 -0.004519554 -0.005138785 0.015563272 0.015546438 -0.006705274 -0.003724692 -0.016833166 -0.003084758 0.003472779 0.003262914 0.016169203 -0.004444623 0.005056352 -0.010940630 -0.011652223 0.000474056 -0.014245005 0.001279347 0.003502180 -0.013596212 0.003750563 -0.000719459 -0.000213100 0.001992148 0.000991883 0.000648002 -0.000761994 -0.001756728 0.004588689 -0.003037217 -0.000125862 0.004701198 0.001300928 0.000925683 0.007974376 0.002027197 -0.000294501 0.008361170 -0.000478592 0.000135654 -0.008353128 0.000755120 -0.000554135 -0.007877556 -0.001584792 0.002134823 -0.005953160 0.003466288 -0.002091249 -0.006440996 -0.001244137 -0.001934277 -0.001070865 -0.001998233 0.001340573 -0.000599460 0.002761266 0.000817324 0.009208372 -0.006353491 -0.003764770 0.010711076 0.002516021 -0.000414683 -0.001052030 0.001518171 -0.001266578 -0.000231827 -0.000306263 -0.000096374 0.000736683 0.001603761 -0.000865289 -0.000389552 -0.000480931 0.000863360 -0.000187141 -0.000030438 0.000190049 -0.000731062 -0.001712336 0.000532309 0.000958933 -0.001653211 0.000934020 -0.000386085 0.000200239 0.000001558 0.000774578 -0.001078382 0.000277523 0.000829458 0.000711788 0.000144991 0.002142174 -0.000460981 -0.000710968 0.001945288 -0.000303111 0.000555774 0.000076826 -0.002138066 -0.000527223 0.000750072 0.001972381 0.016833166 0.005200383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.53421933258 -3520.53422178588 -0.000002453301 -3520.53422178627 -0.000000000388 -3520.53422181872 -0.000000032449 -3520.53422182391 -0.000000005186 -3520.53422182426 -0.000000000354 -3520.53422182405 0.000000000209 -3520.53422182425 -0.000000000201 -3520.53422182419 0.000000000061 -3520.53422182 9 3.511056318146e+03 -1.431272663132e+04 4.291460383008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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) PT267991.800S Mon Nov 8 16:01:45 2021 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 -0.385759 -0.109360 -0.045200 -0.094408 -0.435343 -0.335875 -0.304209 -0.298237 0.445663 0.375582 -0.128490 -0.221607 -0.204440 -0.354765 -0.418838 -0.010981 -1.366738 -1.374721 0.929822 1.458721 0.138490 0.158216 0.161882 0.155046 0.189200 0.167686 0.177111 0.153121 0.171510 0.167364 0.230063 0.219428 0.287427 0.298339 0.101747 0.102556 -0.00000 -101.58502 -101.58500 -101.58031 -101.58029 -101.57925 -101.57924 -19.11797 -19.11797 -14.37081 -14.37081 -14.33266 -14.33266 -10.37495 -10.37493 -10.29525 -10.29524 -10.28885 -10.28883 -10.21482 -10.21459 -10.20849 -10.20826 -9.49980 -9.49978 -9.49502 -9.49500 -9.49401 -9.49400 -7.26480 -7.26478 -7.26022 -7.26021 -7.25938 -7.25937 -7.25435 -7.25433 -7.25402 -7.25400 -7.24938 -7.24937 -7.24923 -7.24921 -7.24837 -7.24836 -7.24803 -7.24802 -1.06923 -1.06910 -1.00173 -0.99371 -0.95037 -0.94156 -0.93820 -0.91453 -0.85433 -0.85423 -0.85035 -0.84973 -0.79153 -0.78295 -0.75185 -0.68387 -0.67393 -0.64328 -0.64151 -0.62292 -0.62198 -0.59251 -0.57633 -0.55489 -0.54362 -0.52540 -0.51789 -0.51446 -0.49977 -0.49594 -0.48056 -0.47932 -0.47259 -0.47125 -0.46622 -0.45443 -0.45053 -0.43989 -0.43548 -0.42754 -0.41716 -0.41558 -0.39572 -0.38026 -0.37402 -0.37123 -0.36865 -0.36829 -0.36488 -0.36420 -0.34703 -0.33914 -0.33637 -0.33614 -0.33575 -0.33449 -0.32122 -0.32107 -0.30226 -0.30058 -0.28738 -0.28688 -0.24852 -0.24108 -0.05933 -0.05868 -0.02428 -0.02287 -0.02278 -0.02033 -0.01256 -0.01086 -0.00911 -0.00690 0.00707 0.01358 0.01798 0.02162 0.03000 0.03708 0.03890 0.04401 0.04417 0.05270 0.05322 0.05836 0.06322 0.06896 0.07136 0.07464 0.07593 0.07663 0.08078 0.08395 0.08586 0.09074 0.09360 0.09605 0.10066 0.10078 0.10404 0.10844 0.10945 0.11441 0.11511 0.12009 0.12486 0.12806 0.12840 0.12975 0.13227 0.13494 0.13986 0.14115 0.14398 0.14715 0.14833 0.15095 0.15931 0.15977 0.16276 0.16714 0.16921 0.17233 0.17316 0.17491 0.17840 0.18010 0.18408 0.18985 0.19232 0.19400 0.19909 0.20178 0.20858 0.21938 0.22207 0.22372 0.22386 0.22946 0.23097 0.23297 0.23653 0.23882 0.24392 0.24663 0.24732 0.25428 0.25720 0.25956 0.26239 0.26390 0.26509 0.27396 0.27683 0.27988 0.28226 0.28554 0.28714 0.28766 0.29068 0.29274 0.29826 0.30444 0.30904 0.31241 0.31446 0.31789 0.32156 0.32808 0.33119 0.33500 0.33569 0.33769 0.34598 0.34781 0.35249 0.35979 0.36205 0.36747 0.37145 0.37459 0.37835 0.39465 0.39784 0.40486 0.40542 0.40826 0.41057 0.41567 0.42815 0.43703 0.44543 0.45003 0.45324 0.45525 0.46242 0.46284 0.47571 0.47601 0.47879 0.47977 0.48630 0.48690 0.49024 0.49208 0.49540 0.49757 0.51072 0.51499 0.52023 0.52414 0.52583 0.53554 0.54582 0.55994 0.56233 0.56361 0.56700 0.57767 0.58001 0.58293 0.58517 0.60712 0.61598 0.62221 0.62571 0.63015 0.63823 0.64128 0.64513 0.64803 0.65756 0.66550 0.66611 0.69713 0.69765 0.70395 0.71201 0.71245 0.72045 0.73179 0.73668 0.73841 0.74473 0.75712 0.76360 0.77156 0.78177 0.78290 0.79299 0.80885 0.80987 0.82210 0.83096 0.83173 0.83542 0.84245 0.84934 0.85182 0.85494 0.86461 0.86505 0.87787 0.87838 0.87936 0.89446 0.90019 0.90088 0.90448 0.90871 0.91477 0.91976 0.92489 0.93301 0.93439 0.95096 0.95350 0.95545 0.96024 0.97435 0.97707 0.97870 0.98622 0.99859 1.00408 1.00862 1.02044 1.02522 1.03953 1.04242 1.06260 1.06973 1.07046 1.08450 1.08728 1.10052 1.11549 1.12794 1.13866 1.14012 1.14525 1.14943 1.16544 1.17805 1.18370 1.19124 1.20017 1.20117 1.21254 1.22349 1.22558 1.24642 1.24802 1.26222 1.27187 1.27239 1.30495 1.31100 1.32501 1.32728 1.33106 1.34111 1.34759 1.35469 1.36832 1.37400 1.40374 1.40523 1.42076 1.42078 1.44604 1.47081 1.49392 1.49758 1.51310 1.54179 1.54257 1.57147 1.58045 1.58373 1.58817 1.60389 1.60421 1.61024 1.63019 1.63043 1.64099 1.64173 1.65655 1.66321 1.66632 1.67576 1.68647 1.70350 1.70611 1.73446 1.73556 1.74297 1.75401 1.76046 1.76664 1.76860 1.77496 1.77720 1.79834 1.80320 1.80559 1.81517 1.81679 1.82205 1.82651 1.84039 1.84932 1.85026 1.87422 1.88096 1.90721 1.91223 1.93507 1.96675 1.96837 1.98784 2.00080 2.00789 2.01503 2.05081 2.06327 2.09304 2.09476 2.12160 2.12713 2.14652 2.16881 2.17425 2.18100 2.22233 2.22298 2.23721 2.25700 2.26080 2.26858 2.27521 2.28682 2.28987 2.29507 2.30105 2.30760 2.32631 2.33392 2.34250 2.35297 2.36751 2.37419 2.39184 2.39475 2.39991 2.40399 2.42367 2.43357 2.45366 2.45534 2.47312 2.47758 2.48470 2.49245 2.52018 2.52944 2.53457 2.54219 2.54224 2.55504 2.57062 2.58512 2.58559 2.59370 2.60186 2.60771 2.62755 2.64830 2.69382 2.69388 2.71655 2.73793 2.75075 2.76302 2.77697 2.77751 2.79325 2.79789 2.81071 2.81612 2.84580 2.84884 2.85658 2.88430 2.90102 2.90776 2.90803 2.93248 2.94508 2.95448 2.95566 2.98625 2.99658 3.01537 3.03579 3.03954 3.05806 3.06351 3.07560 3.08412 3.09837 3.11608 3.12864 3.15233 3.17433 3.20187 3.28305 3.30703 3.35677 3.35761 3.37884 3.37932 3.52967 3.54116 3.54344 3.58522 3.60714 3.60835 3.65023 3.69399 3.70783 3.71701 3.74251 3.77101 3.80837 3.80889 3.82104 3.83223 3.84661 3.89804 3.93836 3.94839 3.95427 3.97078 4.12311 4.16779 4.23857 4.36818 4.72517 4.74475 4.85920 4.85981 4.86865 4.89104 4.98974 5.03082 5.05232 5.06563 5.20390 5.21447 5.76913 5.77172 9.75594 9.75708 9.80572 9.80839 9.83665 9.86913 23.42357 23.45290 23.75820 23.77988 23.86315 23.88484 23.90459 23.92369 23.93902 23.94466 25.87495 25.88497 25.91062 25.91565 25.96517 25.96807 26.01332 26.01634 26.06039 26.09163 26.13699 26.19353 26.52058 26.54120 26.55301 26.55738 26.77671 26.82611 35.55075 35.57539 35.58904 35.59583 49.99033 49.99430 215.74963 215.75021 215.80722 215.81125 215.85924 215.89853 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 -0.386627 -0.302932 -0.128963 -0.128897 -0.386660 -0.302782 -0.297402 -0.297426 0.368763 0.368848 -0.244126 -0.243754 -0.266174 -0.266888 -0.318247 -0.318824 -1.245900 -1.246105 1.352784 1.352607 0.161728 0.161690 0.160995 0.156409 0.198509 0.163092 0.156451 0.161021 0.198568 0.163067 0.220234 0.220270 0.301936 0.301887 0.106423 0.106426 -0.00000 -1.58551193e-03 -2.61813022e-04 1.69415062e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0040 -0.0007 4.3061 4.3061 -176.8026 -189.2434 -163.5633 6.6052 0.0024 0.0034 -0.2662 -12.7069 12.9731 6.6052 0.0024 0.0034 -0.0852 -0.0191 8.5802 -0.0417 -0.0540 35.8166 -0.0030 -0.0004 55.7757 47.6079 -12138.3438 -2944.5236 -1191.5253 243.1457 -0.0328 -102.4332 0.0389 0.0020 0.0209 -2467.9308 -2169.8307 -644.6389 0.0408 0.0450 1.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3520.5342218 5.528E-9 5.704E-6 0.7981356,9.480198,-10.2783335,-0.3062114,-3.7174501,-1.812477 C01 [X(C10H14Cl6N4O2)] 0.0087389 1.6870161 -0.1550781 -0.000004524 0.000008986 0.000001198 -0.000000414 0.000000383 0.000000161 -0.000007367 0.000003298 0.000001029 0.000005502 0.000001078 0.000000469 0.000001028 0.000002287 -0.000000932 0.000003602 -0.000003154 -0.000001065 -0.000000657 -0.000006379 -0.000001840 0.000002295 -0.000006008 0.000003220 0.000006866 -0.000001699 0.000002744 -0.000012378 -0.000003768 0.000012563 0.000010078 -0.000001490 -0.000011217 -0.000008177 0.000009387 0.000013396 -0.000001673 0.000003083 -0.000005984 0.000001612 -0.000000422 0.000000927 0.000003408 0.000000971 0.000000422 -0.000003854 -0.000004572 -0.000003369 -0.000018514 -0.000002659 0.000000903 0.000024034 -0.000010559 -0.000012692 0.000014011 -0.000012831 -0.000000553 -0.000013211 0.000003700 0.000003389 -0.000002296 0.000010145 0.000007271 -0.000000714 0.000007093 -0.000009346 0.000001268 -0.000000713 0.000000314 0.000000249 -0.000000668 0.000001608 -0.000001189 0.000000217 -0.000000371 -0.000000291 -0.000000026 0.000000965 0.000002609 0.000002701 -0.000000365 0.000000270 0.000000352 0.000000626 0.000000986 0.000000804 0.000000323 0.000000985 0.000000640 -0.000000076 0.000001420 0.000000299 0.000000877 -0.000002694 -0.000000123 -0.000003694 -0.000001985 0.000001221 -0.000000024 -0.000002185 -0.000000961 -0.000000611 0.000001232 -0.000000475 -0.000001352 0.000000666 -0.000000139 0.000001086 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:3.46,1.3957,1.5307;3.2159,-1.4165,2.3445;5.4357,-.5882,.6234;-5.4462,-.6454,-.5041;-3.4546,1.1228,-1.7569;-3.2353,-1.7927,-2.044;2.7549,-1.3906,-2.9591;-2.7709,-.8046,3.1663;1.4121,-.5769,.0573;-1.4221,-.5653,.0525;3.2602,.1662,-1.3698;-3.2624,.4412,1.3193;-.6753,.6663,.297;.6756,.5957,-.4082;-.6858,-1.7477,.5154;.6656,-1.8177,-.1828;2.8205,-.6488,-.2501;-2.8307,-.568,.3673;3.692,-.3252,1.0071;-3.7008,-.4717,-.9284;3.1764,-.2951,-2.65;-3.1823,.2201,2.6622;-.5108,.8295,1.3738;-1.2297,1.5168,-.0993;-.5466,-1.7244,1.6059;-1.2589,-2.641,.2588;1.2375,1.4995,-.1732;.5116,.5611,-1.4969;.5257,-1.9924,-1.2593;1.2312,-2.6539,.2329;3.0708,-1.6814,-.502;-3.0895,-1.5351,.8032;3.5834,1.1086,-1.2075;-3.5767,1.3413,.9877;3.5383,.4429,-3.3876;-3.537,1.0834,3.2526; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RR CONF4 gas EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13;14;15;16;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:3.46,1.3957,1.5307;3.2159,-1.4165,2.3445;5.4357,-.5882,.6234;-5.4462,-.6454,-.5041;-3.4546,1.1228,-1.7569;-3.2353,-1.7927,-2.044;2.7549,-1.3906,-2.9591;-2.7709,-.8046,3.1663;1.4121,-.5769,.0573;-1.4221,-.5653,.0525;3.2602,.1662,-1.3698;-3.2624,.4412,1.3193;-.6753,.6663,.297;.6756,.5957,-.4082;-.6858,-1.7477,.5154;.6656,-1.8177,-.1828;2.8205,-.6488,-.2501;-2.8307,-.568,.3673;3.692,-.3252,1.0071;-3.7008,-.4717,-.9284;3.1764,-.2951,-2.65;-3.1823,.2201,2.6622;-.5108,.8295,1.3738;-1.2297,1.5168,-.0993;-.5466,-1.7244,1.6059;-1.2589,-2.641,.2588;1.2375,1.4995,-.1732;.5116,.5611,-1.4969;.5257,-1.9924,-1.2593;1.2312,-2.6539,.2329;3.0708,-1.6814,-.502;-3.0895,-1.5351,.8032;3.5834,1.1086,-1.2075;-3.5767,1.3413,.9877;3.5383,.4429,-3.3876;-3.537,1.0834,3.2526; Optimization triforine_RR CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8137 1.7906 1.8046 1.8046 1.8137 1.7906 1.2138 1.2138 1.461 1.4678 1.4433 1.461 1.4678 1.4434 1.453 1.3634 1.0094 1.453 1.3634 1.0094 1.5255 1.1015 1.0898 1.0898 1.1015 1.5227 1.0996 1.0918 1.0996 1.0918 1.5636 1.092 1.5636 1.092 1.1044 1.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 111.7141 117.6464 114.7941 111.7132 117.6403 114.7877 121.0126 119.7785 119.1133 121.0176 119.7752 119.1105 109.6489 111.3976 109.6935 109.0585 108.57 108.4163 109.6483 109.6942 111.3964 108.5715 109.0578 108.4166 109.7298 111.0504 108.764 110.0776 108.6903 108.4751 109.7294 111.0494 108.7655 110.0787 108.6898 108.4744 115.564 111.2422 108.6592 109.5599 106.4548 104.6805 115.5665 111.2375 108.6609 109.5621 106.4503 104.6833 109.1874 108.8635 110.9281 109.0793 109.036 109.7192 108.863 109.0799 109.7211 109.1868 110.924 109.0387 124.4586 123.1514 112.39 124.4607 123.1509 112.3884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 58.2777 177.4203 -62.5373 -165.8189 -46.6762 73.3661 -58.0256 63.9 -176.8017 164.7408 -73.3335 45.9648 -21.51 104.2309 -141.0447 113.081 -121.178 -6.4537 58.2769 -62.5402 177.4176 -165.8375 73.3454 -46.6968 -58.0247 63.9004 -176.8007 164.759 -73.3159 45.983 -21.4995 104.2425 -141.0314 113.0755 -121.1826 -6.4564 -85.1424 148.2608 35.5939 91.2716 -35.3252 -147.9922 -0.6961 179.3583 -177.1335 2.9209 -85.2027 148.203 35.534 91.1901 -35.4042 -148.0732 -0.7035 179.3543 -177.1199 2.9379 -57.3332 -177.1646 64.8872 64.8895 -54.942 -172.8902 -177.1632 63.0054 -54.9428 56.5631 -65.9405 175.3858 -65.9412 171.5552 52.8815 175.3846 52.881 -65.7927 -65.3576 54.9191 174.3251 63.6512 -176.0721 -56.6661 177.4691 -62.2542 57.1519 174.3329 -65.3519 54.9233 -56.6569 63.6583 -176.0665 57.1583 177.4736 -62.2513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00165 0.00324 0.00327 0.00549 0.00552 0.00589 0.00682 0.00741 0.00809 0.00868 0.01023 0.01377 0.01781 0.01783 0.02439 0.03981 0.04415 0.04529 0.04529 0.04820 0.05588 0.05689 0.05730 0.05846 0.05884 0.06162 0.06171 0.06500 0.07385 0.07656 0.07892 0.07997 0.08031 0.08098 0.08312 0.08466 0.08584 0.08653 0.08897 0.09102 0.09795 0.12034 0.12053 0.12136 0.14148 0.14156 0.15521 0.16303 0.16326 0.16655 0.16668 0.17259 0.17276 0.17789 0.18392 0.18585 0.18707 0.20157 0.20641 0.20657 0.21856 0.22305 0.22803 0.25090 0.25188 0.25518 0.26944 0.26962 0.27386 0.28547 0.28865 0.28942 0.29458 0.30303 0.30433 0.31046 0.31143 0.31707 0.31731 0.32052 0.32382 0.32828 0.33033 0.33692 0.33800 0.33998 0.34096 0.34605 0.34765 0.35282 0.35434 0.37867 0.37934 0.42854 0.43349 0.43448 0.43489 0.46634 0.46639 0.83532 0.83538 Angle between quadratic step and forces= 75.05 degrees. 1 2 0.00037973 0.00000014 0.00000008 0.00000001 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 3.42735 3.38381 3.41024 3.41019 3.42744 3.38378 2.29383 2.29382 2.76080 2.77368 2.72750 2.76082 2.77371 2.72759 2.74579 2.57642 1.90746 2.74572 2.57645 1.90747 2.88286 2.08147 2.05949 2.05948 2.08147 2.87754 2.07795 2.06324 2.07794 2.06324 2.95482 2.06350 2.95482 2.06349 2.08699 2.08699 1.94978 2.05332 2.00353 1.94976 2.05321 2.00342 2.11207 2.09053 2.07892 2.11215 2.09047 2.07887 1.91373 1.94425 1.91451 1.90343 1.89490 1.89222 1.91372 1.91453 1.94423 1.89493 1.90342 1.89223 1.91515 1.93819 1.89829 1.92122 1.89700 1.89325 1.91514 1.93818 1.89832 1.92124 1.89699 1.89324 2.01697 1.94154 1.89646 1.91218 1.85799 1.82702 2.01702 1.94146 1.89649 1.91222 1.85791 1.82707 1.90568 1.90003 1.93606 1.90379 1.90304 1.91496 1.90002 1.90380 1.91499 1.90567 1.93599 1.90308 2.17221 2.14940 1.96158 2.17225 2.14939 1.96155 1.01714 3.09657 -1.09148 -2.89409 -0.81465 1.28048 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2.558415 3.544958 3.686135 2.673244 2.206892 5.374472 4.759465 4.187243 4.499510 6.298765 0.000000 2.755907 4.373492 3.108374 9.225198 7.059420 7.457367 3.162370 7.947783 3.025746 5.426263 1.009387 7.327698 4.538242 3.058945 5.417857 4.257520 2.141709 6.814075 2.640386 7.458853 2.053488 7.844638 4.848020 4.955881 5.744386 6.297329 2.593422 3.133599 4.355230 4.665161 2.923057 7.453812 0.000000 7.057843 7.455571 9.223789 3.109197 2.755989 4.373717 7.945419 3.162367 5.425252 3.025220 7.326790 1.009389 3.057886 4.537224 4.256984 5.417175 6.812969 2.141644 7.457338 2.640738 7.843109 2.053472 3.132246 2.592439 4.354538 4.664942 4.954705 4.847244 5.743908 6.296639 7.452880 2.923193 7.492661 0.000000 5.010319 6.034787 4.555381 9.498397 7.212591 7.258466 2.039425 9.182368 4.174740 6.120157 2.055618 8.270695 5.601846 4.134612 6.154338 4.861472 3.398689 7.462262 4.463979 7.699905 1.104389 9.045232 6.262238 5.890653 6.805819 6.768995 4.091720 3.570670 4.419956 5.293511 3.613593 8.087216 2.279934 8.400781 0.000000 7.212551 7.257821 9.498208 4.554813 5.010341 6.034655 9.181206 2.039416 6.120485 4.175135 8.271029 2.055611 4.135063 5.602277 4.861769 6.154658 7.462398 3.398689 7.699707 4.463811 9.044917 1.104390 3.571039 4.092270 4.420188 5.293765 5.891105 6.262698 6.806189 6.769254 8.087336 3.613392 8.401967 2.279881 9.724311 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:-3.6235,1.2425,1.6491;-3.4564,1.8186,-1.2268;-5.4698,-.0624,-.2352;5.4697,.063,-.2349;3.6234,-1.2428,1.6489;3.4568,-1.8183,-1.2271;-2.3918,-3.3727,-.7178;2.3931,3.3729,-.7179;-1.4081,-.1607,-.1891;1.4079,.1602,-.1891;-3.0855,-1.7161,.6892;3.0848,1.7159,.6896;.6303,.429,1.0182;-.6306,-.4297,1.0181;.631,.4257,-1.4057;-.6312,-.426,-1.4058;-2.7716,-.6326,-.2266;2.7713,.6326,-.2265;-3.7833,.5408,-.0157;3.7832,-.5407,-.0157;-2.8528,-3.0151,.3467;2.853,3.015,.3469;.3426,1.4903,1.0828;1.221,.1782,1.899;.3678,1.4906,-1.4817;1.2353,.1558,-2.2742;-1.2213,-.179,1.8989;-.3429,-1.491,1.0826;-.368,-1.491,-1.4819;-1.2354,-.1561,-2.2742;-2.9849,-1.0048,-1.2308;2.9846,1.0051,-1.2305;-3.431,-1.5064,1.6141;3.4293,1.5061,1.6149;-3.1326,-3.7187,1.1506;3.1324,3.7185,1.1511; 0.3336238 0.0901699 0.0810482 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= 1.74D-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= 618 617 617 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53422182413 -3520.53422182458 -0.000000000442 -3520.53422182 2 3.511056317319e+03 -1.431272662880e+04 4.291460381323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.96D+02 2.39D+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= 4.43D+01 8.40D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 5.73D-01 6.76D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 4.11D-03 6.53D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 1.65D-05 3.40D-04. 107 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 3.41D-08 1.60D-05. 56 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.80D-11 6.14D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 6.77D-14 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 706 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.852 5.952 227.058 -0.006 -0.003 209.260 329.764 11.125 337.856 -0.016 -0.008 361.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102890.900S Mon Nov 8 17:49:18 2021 -101.58502 -101.58500 -101.58031 -101.58029 -101.57925 -101.57924 -19.11797 -19.11797 -14.37081 -14.37081 -14.33266 -14.33266 -10.37495 -10.37493 -10.29525 -10.29524 -10.28885 -10.28883 -10.21482 -10.21459 -10.20849 -10.20826 -9.49980 -9.49978 -9.49502 -9.49500 -9.49401 -9.49400 -7.26480 -7.26478 -7.26022 -7.26021 -7.25938 -7.25937 -7.25435 -7.25433 -7.25402 -7.25400 -7.24938 -7.24937 -7.24923 -7.24921 -7.24837 -7.24836 -7.24803 -7.24802 -1.06923 -1.06910 -1.00173 -0.99371 -0.95037 -0.94156 -0.93820 -0.91453 -0.85433 -0.85423 -0.85035 -0.84973 -0.79153 -0.78295 -0.75185 -0.68387 -0.67393 -0.64328 -0.64151 -0.62292 -0.62198 -0.59251 -0.57633 -0.55489 -0.54362 -0.52540 -0.51789 -0.51446 -0.49977 -0.49594 -0.48056 -0.47932 -0.47259 -0.47125 -0.46622 -0.45443 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2.30105 2.30760 2.32631 2.33392 2.34250 2.35297 2.36751 2.37419 2.39184 2.39475 2.39991 2.40399 2.42367 2.43357 2.45366 2.45534 2.47312 2.47758 2.48470 2.49245 2.52018 2.52944 2.53457 2.54219 2.54224 2.55504 2.57062 2.58512 2.58559 2.59370 2.60186 2.60771 2.62755 2.64830 2.69382 2.69388 2.71655 2.73793 2.75075 2.76302 2.77697 2.77751 2.79325 2.79789 2.81071 2.81612 2.84580 2.84884 2.85658 2.88430 2.90102 2.90776 2.90803 2.93248 2.94508 2.95448 2.95566 2.98625 2.99658 3.01537 3.03579 3.03954 3.05806 3.06351 3.07560 3.08412 3.09837 3.11608 3.12864 3.15233 3.17433 3.20187 3.28305 3.30703 3.35677 3.35761 3.37884 3.37932 3.52967 3.54116 3.54344 3.58522 3.60714 3.60835 3.65023 3.69399 3.70783 3.71701 3.74251 3.77101 3.80837 3.80889 3.82104 3.83223 3.84661 3.89804 3.93836 3.94839 3.95427 3.97078 4.12311 4.16779 4.23857 4.36818 4.72517 4.74475 4.85920 4.85981 4.86865 4.89104 4.98974 5.03082 5.05232 5.06563 5.20390 5.21447 5.76913 5.77172 9.75594 9.75708 9.80572 9.80839 9.83665 9.86913 23.42357 23.45290 23.75820 23.77988 23.86315 23.88484 23.90459 23.92369 23.93902 23.94466 25.87495 25.88497 25.91062 25.91565 25.96517 25.96807 26.01332 26.01634 26.06039 26.09163 26.13699 26.19353 26.52058 26.54120 26.55301 26.55738 26.77671 26.82611 35.55075 35.57539 35.58904 35.59583 49.99033 49.99430 215.74963 215.75021 215.80722 215.81125 215.85924 215.89853 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 -0.386627 -0.302932 -0.128963 -0.128897 -0.386660 -0.302782 -0.297402 -0.297426 0.368763 0.368848 -0.244126 -0.243754 -0.266174 -0.266888 -0.318247 -0.318824 -1.245900 -1.246105 1.352784 1.352607 0.161728 0.161690 0.160995 0.156409 0.198509 0.163092 0.156450 0.161021 0.198568 0.163067 0.220234 0.220270 0.301936 0.301887 0.106423 0.106426 -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 -0.386627 -0.302932 -0.128963 -0.128897 -0.386660 -0.302782 -0.297402 -0.297426 0.368763 0.368848 0.057810 0.058133 0.051230 0.050584 0.043354 0.042811 -1.025666 -1.025835 1.352784 1.352607 0.268151 0.268116 0.00000 -1.58541541e-03 -2.61820425e-04 1.69415021e+00 2.60852089e+02 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Gaussian 16 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triforine_RR CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2989.7343566343 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 -0.0586482964 0.000000 2.937774 0.000000 2.943211 2.928407 0.000000 9.360895 9.150966 10.940215 0.000000 7.661222 8.231941 9.361077 2.943215 0.000000 8.232370 7.811451 9.151587 2.928383 2.937787 0.000000 5.330952 5.323692 4.545828 8.593026 6.805895 6.073061 0.000000 6.807434 6.073826 8.594223 4.544665 5.331077 5.323445 8.270345 0.000000 3.202497 3.031434 4.063174 6.881558 5.464920 5.243324 3.400618 5.216803 0.000000 5.464928 5.242949 6.881492 4.063180 3.202312 3.031459 5.215204 3.401787 2.834226 0.000000 3.156620 4.037668 3.045392 8.786872 6.793634 6.817913 2.281443 7.608729 2.450383 4.947922 0.000000 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4.091720 3.570670 4.419956 5.293511 3.613593 8.087216 2.279934 8.400781 0.000000 7.212551 7.257821 9.498208 4.554813 5.010341 6.034655 9.181206 2.039416 6.120485 4.175135 8.271029 2.055611 4.135063 5.602277 4.861769 6.154658 7.462398 3.398689 7.699707 4.463811 9.044917 1.104390 3.571039 4.092270 4.420188 5.293765 5.891105 6.262698 6.806189 6.769254 8.087336 3.613392 8.401967 2.279881 9.724311 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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0.3336238 0.0901699 0.0810482 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= 1.74D-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= 618 617 617 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53422182444 -3520.53422182428 0.000000000165 -3520.53422182 2 3.511056317571e+03 -1.431272663080e+04 4.291460383065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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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26.54120 26.55301 26.55738 26.77671 26.82611 35.55075 35.57539 35.58904 35.59583 49.99033 49.99430 215.74963 215.75021 215.80722 215.81125 215.85924 215.89853 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 -0.386627 -0.302932 -0.128963 -0.128897 -0.386660 -0.302782 -0.297402 -0.297426 0.368763 0.368848 -0.244126 -0.243754 -0.266174 -0.266888 -0.318247 -0.318824 -1.245900 -1.246105 1.352784 1.352607 0.161728 0.161690 0.160995 0.156409 0.198509 0.163092 0.156450 0.161021 0.198568 0.163067 0.220234 0.220270 0.301936 0.301887 0.106423 0.106426 -0.00000 -0.0040 -0.0007 4.3061 4.3061 -176.8027 -189.2434 -163.5633 6.6052 0.0024 0.0034 -0.2662 -12.7069 12.9731 6.6052 0.0024 0.0034 -0.0851 -0.0191 8.5802 -0.0417 -0.0540 35.8166 -0.0030 -0.0004 55.7757 47.6079 -12138.3439 -2944.5237 -1191.5253 243.1457 -0.0328 -102.4332 0.0389 0.0020 0.0209 -2467.9308 -2169.8308 -644.6389 0.0408 0.0450 1.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Wavefunction triforine_RR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5342218 RMSD=6.409e-10 Dipole=0.0087388,1.6870159,-0.1550781 Quadrupole=0.7981346,9.4801984,-10.2783331,-0.3062104,-3.7174496,-1.8124762 PG=C01 [X(C10H14Cl6N4O2)] 0 3.4600088295 1.3957323447 1.5306501714 0 3.215895322 -1.4164844382 2.3445053646 0 5.4356534391 -0.5882491665 0.623380802 0 -5.4461593201 -0.6454362688 -0.5040857236 0 -3.4545840852 1.1227596181 -1.7569334128 0 -3.2353234149 -1.7927352061 -2.0439999108 0 2.7549115422 -1.3906246958 -2.9591276477 0 -2.7708978234 -0.8046447004 3.1662832568 0 1.4121174992 -0.5769474149 0.0573329102 0 -1.4220801823 -0.5653267688 0.0525122202 0 3.2602155084 0.16618109 -1.3697865611 0 -3.2624190829 0.4411812655 1.3192749666 0 -0.6753031424 0.6663222307 0.2970084847 0 0.6755924604 0.5957241976 -0.4082428773 0 -0.6858477975 -1.7477331794 0.5153961239 0 0.6655946877 -1.8176738646 -0.1827521886 0 2.8204879394 -0.6488156267 -0.2501175727 0 -2.830716885 -0.5680032841 0.3672689325 0 3.6920355305 -0.3251599231 1.0070923342 0 -3.7007724319 -0.4717436923 -0.9283601405 0 3.1763648995 -0.2950657498 -2.6500355112 0 -3.1822665166 0.2201050509 2.6622396687 0 -0.5107742923 0.8294791966 1.3738257974 0 -1.2297119433 1.5167903809 -0.0993249983 0 -0.546620918 -1.7244262366 1.6059007184 0 -1.258868504 -2.6409629809 0.2587686956 0 1.23747621 1.4994873506 -0.1732473274 0 0.5115965403 0.5611289274 -1.4968817906 0 0.5257460433 -1.9924233211 -1.2593302671 0 1.2312428664 -2.6539482647 0.2328880837 0 3.0708358304 -1.6814057246 -0.5020195059 0 -3.0894735797 -1.5351433672 0.8032137587 0 3.5834057276 1.1085529147 -1.2074739918 0 -3.5767052387 1.3412505224 0.987665701 0 3.5382830639 0.4429454783 -3.3876186138 0 -3.5370146171 1.0834328117 3.2525748164 Gaussian 16 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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:3.46,1.3957,1.5307;3.2159,-1.4165,2.3445;5.4357,-.5882,.6234;-5.4462,-.6454,-.5041;-3.4546,1.1228,-1.7569;-3.2353,-1.7927,-2.044;2.7549,-1.3906,-2.9591;-2.7709,-.8046,3.1663;1.4121,-.5769,.0573;-1.4221,-.5653,.0525;3.2602,.1662,-1.3698;-3.2624,.4412,1.3193;-.6753,.6663,.297;.6756,.5957,-.4082;-.6858,-1.7477,.5154;.6656,-1.8177,-.1828;2.8205,-.6488,-.2501;-2.8307,-.568,.3673;3.692,-.3252,1.0071;-3.7008,-.4717,-.9284;3.1764,-.2951,-2.65;-3.1823,.2201,2.6622;-.5108,.8295,1.3738;-1.2297,1.5168,-.0993;-.5466,-1.7244,1.6059;-1.2589,-2.641,.2588;1.2375,1.4995,-.1732;.5116,.5611,-1.4969;.5257,-1.9924,-1.2593;1.2312,-2.6539,.2329;3.0708,-1.6814,-.502;-3.0895,-1.5351,.8032;3.5834,1.1086,-1.2075;-3.5767,1.3413,.9877;3.5383,.4429,-3.3876;-3.537,1.0834,3.2526; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF4/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triforine_RR CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2989.7343566343 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 -0.0586482964 0.000000 2.937774 0.000000 2.943211 2.928407 0.000000 9.360895 9.150966 10.940215 0.000000 7.661222 8.231941 9.361077 2.943215 0.000000 8.232370 7.811451 9.151587 2.928383 2.937787 0.000000 5.330952 5.323692 4.545828 8.593026 6.805895 6.073061 0.000000 6.807434 6.073826 8.594223 4.544665 5.331077 5.323445 8.270345 0.000000 3.202497 3.031434 4.063174 6.881558 5.464920 5.243324 3.400618 5.216803 0.000000 5.464928 5.242949 6.881492 4.063180 3.202312 3.031459 5.215204 3.401787 2.834226 0.000000 3.156620 4.037668 3.045392 8.786872 6.793634 6.817913 2.281443 7.608729 2.450383 4.947922 0.000000 6.793150 6.816933 8.786379 3.045341 3.156665 4.037665 7.607135 2.281472 4.947765 2.450427 7.060555 0.000000 4.376610 4.865363 6.246940 5.012338 3.485888 4.252174 5.157502 3.845517 2.441411 1.460963 4.303098 2.790858 0.000000 3.486014 4.252028 5.012407 6.247040 4.376653 4.865768 3.843977 5.159124 1.460955 2.441427 2.790941 4.303038 1.525543 0.000000 5.300966 4.321917 6.231279 4.991490 4.590110 3.612805 4.902924 3.502007 2.445817 1.467782 4.773719 3.475095 2.423936 2.863289 0.000000 4.590259 3.612758 4.991472 6.231447 5.300950 4.322271 3.500839 4.904258 1.467767 2.445835 3.475167 4.773657 2.863287 2.423930 1.522728 0.000000 2.785731 2.734544 2.757854 8.270548 6.692197 6.418677 2.809505 6.554363 1.443329 4.254167 1.453010 6.375958 3.774850 2.484846 3.753401 2.452414 0.000000 6.692006 6.418014 8.270362 2.757860 2.785700 2.734573 6.552928 2.809637 4.254149 1.443377 6.376194 1.452975 2.484815 3.774902 2.452380 3.753451 5.685403 0.000000 1.813676 1.790635 1.804620 9.267839 7.798108 7.710463 4.212400 6.830924 2.482633 5.207983 2.465246 7.003512 4.534413 3.456896 4.629400 3.578082 1.563626 6.558555 0.000000 7.798140 7.710024 9.267996 1.804592 1.813721 1.790618 6.829657 4.212077 5.208100 2.482601 7.004082 2.465248 3.456904 4.534598 3.578037 4.629538 6.558826 1.563623 7.643368 0.000000 4.518560 5.119041 3.988182 8.892457 6.839397 6.612113 1.213841 8.334217 3.243743 5.340646 1.363384 7.599699 4.944156 3.474623 5.200662 3.835334 2.451814 6.727827 3.693427 7.091572 0.000000 6.839767 6.611797 8.892633 3.987479 4.518632 5.118890 8.333325 1.213835 5.341273 3.244355 7.600376 1.363398 3.475384 4.944899 3.835809 5.201207 6.728292 2.451855 7.091746 3.693225 8.301678 0.000000 4.014020 4.458098 6.158987 5.482696 4.307399 5.097128 5.862427 3.315332 2.721893 2.126460 4.710386 2.779442 1.101465 2.153573 2.722054 3.288495 3.989969 2.889333 4.373934 4.143589 5.572347 3.027907 0.000000 4.966382 5.860020 7.027132 4.755784 2.802317 4.330958 5.701645 4.292844 3.374543 2.096490 4.857743 2.702084 1.089837 2.138686 3.366123 3.836378 4.595292 2.669699 5.370339 3.278370 5.403930 3.622168 1.777482 0.000000 5.078793 3.846673 6.167970 5.442586 5.279334 4.533824 5.643671 2.868484 2.747986 2.126724 5.188556 3.485336 2.728633 3.306611 1.099603 2.162739 3.992388 2.844049 4.503635 4.235607 5.832383 3.441465 2.564679 3.725573 0.000000 6.338801 5.086566 7.011647 4.700795 4.801024 3.150969 5.294207 3.756586 3.381553 2.092235 5.563665 3.826029 3.358593 3.829254 1.091820 2.139230 4.568234 2.603774 5.516737 3.475296 5.799627 4.202600 3.721151 4.173247 1.778230 0.000000 2.802442 4.330833 4.755833 7.027171 4.966429 5.860408 4.291443 5.703381 2.096485 3.374561 2.702015 4.857643 2.138698 1.089828 3.836385 3.366110 2.669652 4.595310 3.278323 5.370498 3.621352 5.404714 2.428729 2.468356 4.091698 4.854040 0.000000 4.307627 5.097101 5.482966 6.159245 4.014180 4.458635 3.313603 5.863891 2.126438 2.721880 2.779756 4.710448 2.153564 1.101465 3.288462 2.722013 2.889527 3.990120 4.143741 4.374254 3.027181 5.573079 3.059120 2.428705 3.996354 4.058355 1.777477 0.000000 5.279535 4.533899 5.442747 6.168340 5.078878 3.847236 2.867168 5.644886 2.126694 2.748011 3.485555 5.188625 3.306605 2.728610 2.162750 1.099598 2.844228 3.992573 4.235779 4.503939 3.441056 5.832954 3.996376 4.091678 3.071049 2.431065 3.725530 2.564617 0.000000 4.801197 3.151046 4.700709 7.011772 6.338761 5.086858 3.755864 5.295457 2.092240 3.381567 3.826020 5.563548 3.829259 3.358596 2.139223 1.091819 2.603757 4.568232 3.475363 5.516819 4.202270 5.800086 4.058402 4.854042 2.431044 2.490280 4.173250 3.721118 1.778217 0.000000 3.708366 2.862504 2.837936 8.579769 7.212438 6.492899 2.494342 6.953489 2.069795 4.662556 2.049991 6.923338 4.492642 3.306252 3.892583 2.430162 1.091957 6.068249 2.121959 6.892005 2.558720 7.261513 4.759335 5.374508 4.187024 4.499543 3.686106 3.545197 2.673525 2.206815 0.000000 7.212137 6.492098 8.579437 2.838059 3.708383 2.862560 6.952189 2.493836 4.662489 2.069855 6.923510 2.049900 3.306193 4.492655 2.430113 3.892620 6.068173 1.091954 6.891625 2.121993 7.261092 2.558415 3.544958 3.686135 2.673244 2.206892 5.374472 4.759465 4.187243 4.499510 6.298765 0.000000 2.755907 4.373492 3.108374 9.225198 7.059420 7.457367 3.162370 7.947783 3.025746 5.426263 1.009387 7.327698 4.538242 3.058945 5.417857 4.257520 2.141709 6.814075 2.640386 7.458853 2.053488 7.844638 4.848020 4.955881 5.744386 6.297329 2.593422 3.133599 4.355230 4.665161 2.923057 7.453812 0.000000 7.057843 7.455571 9.223789 3.109197 2.755989 4.373717 7.945419 3.162367 5.425252 3.025220 7.326790 1.009389 3.057886 4.537224 4.256984 5.417175 6.812969 2.141644 7.457338 2.640738 7.843109 2.053472 3.132246 2.592439 4.354538 4.664942 4.954705 4.847244 5.743908 6.296639 7.452880 2.923193 7.492661 0.000000 5.010319 6.034787 4.555381 9.498397 7.212591 7.258466 2.039425 9.182368 4.174740 6.120157 2.055618 8.270695 5.601846 4.134612 6.154338 4.861472 3.398689 7.462262 4.463979 7.699905 1.104389 9.045232 6.262238 5.890653 6.805819 6.768995 4.091720 3.570670 4.419956 5.293511 3.613593 8.087216 2.279934 8.400781 0.000000 7.212551 7.257821 9.498208 4.554813 5.010341 6.034655 9.181206 2.039416 6.120485 4.175135 8.271029 2.055611 4.135063 5.602277 4.861769 6.154658 7.462398 3.398689 7.699707 4.463811 9.044917 1.104390 3.571039 4.092270 4.420188 5.293765 5.891105 6.262698 6.806189 6.769254 8.087336 3.613392 8.401967 2.279881 9.724311 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:-3.6235,1.2425,1.6491;-3.4564,1.8186,-1.2268;-5.4698,-.0624,-.2352;5.4697,.063,-.2349;3.6234,-1.2428,1.6489;3.4568,-1.8183,-1.2271;-2.3918,-3.3727,-.7178;2.3931,3.3729,-.7179;-1.4081,-.1607,-.1891;1.4079,.1602,-.1891;-3.0855,-1.7161,.6892;3.0848,1.7159,.6896;.6303,.429,1.0182;-.6306,-.4297,1.0181;.631,.4257,-1.4057;-.6312,-.426,-1.4058;-2.7716,-.6326,-.2266;2.7713,.6326,-.2265;-3.7833,.5408,-.0157;3.7832,-.5407,-.0157;-2.8528,-3.0151,.3467;2.853,3.015,.3469;.3426,1.4903,1.0828;1.221,.1782,1.899;.3678,1.4906,-1.4817;1.2353,.1558,-2.2742;-1.2213,-.179,1.8989;-.3429,-1.491,1.0826;-.368,-1.491,-1.4819;-1.2354,-.1561,-2.2742;-2.9849,-1.0048,-1.2308;2.9846,1.0051,-1.2305;-3.431,-1.5064,1.6141;3.4293,1.5061,1.6149;-3.1326,-3.7187,1.1506;3.1324,3.7185,1.1511; 0.3336238 0.0901699 0.0810482 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= 1.74D-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= 618 617 617 618 618 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53422182445 -3520.53422182435 0.000000000101 -3520.53422182 2 3.511056317571e+03 -1.431272663080e+04 4.291460383065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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 4.2148 294.16 0.0006 0.000 109 112 0.31441 110 111 0.62835 -3520.37933052 2 Singlet-A 4.2184 293.91 0.0393 0.000 109 111 0.35009 110 112 0.60954 3 Singlet-A 4.5725 271.15 0.0070 0.000 109 111 0.61146 110 112 -0.35327 4 Singlet-A 4.5856 270.38 0.0001 0.000 109 112 0.62976 110 111 -0.31851 5 Singlet-A 5.1171 242.29 0.0013 0.000 109 115 0.31497 110 113 0.60320 110 114 0.15423 6 Singlet-A 5.1366 241.38 0.0076 0.000 109 113 0.36084 110 115 0.59453 7 Singlet-A 5.1479 240.84 0.0023 0.000 109 116 -0.30716 110 113 -0.14498 110 114 0.60785 8 Singlet-A 5.1811 239.30 0.0249 0.000 109 114 -0.40256 110 116 0.56925 9 Singlet-A 5.4791 226.29 0.0052 0.000 107 112 0.10175 108 111 -0.10972 109 115 0.43496 109 118 -0.12567 110 113 -0.28405 110 117 -0.34967 110 119 0.14327 10 Singlet-A 5.4800 226.25 0.0020 0.000 107 111 0.15342 107 113 -0.16604 107 114 -0.12878 107 119 0.15232 108 112 -0.15553 108 115 0.15987 108 116 -0.10406 108 118 0.17079 109 113 0.41503 109 114 0.11153 109 119 -0.10050 110 115 -0.24106 110 118 0.18448 PT53018.200S Mon Nov 8 18:46:04 2021 -101.58502 -101.58500 -101.58031 -101.58029 -101.57925 -101.57924 -19.11797 -19.11797 -14.37081 -14.37081 -14.33266 -14.33266 -10.37495 -10.37493 -10.29525 -10.29524 -10.28885 -10.28883 -10.21482 -10.21459 -10.20849 -10.20826 -9.49980 -9.49978 -9.49502 -9.49500 -9.49401 -9.49400 -7.26480 -7.26478 -7.26022 -7.26021 -7.25938 -7.25937 -7.25435 -7.25433 -7.25402 -7.25400 -7.24938 -7.24937 -7.24923 -7.24921 -7.24837 -7.24836 -7.24803 -7.24802 -1.06923 -1.06910 -1.00173 -0.99371 -0.95037 -0.94156 -0.93820 -0.91453 -0.85433 -0.85423 -0.85035 -0.84973 -0.79153 -0.78295 -0.75185 -0.68387 -0.67393 -0.64328 -0.64151 -0.62292 -0.62198 -0.59251 -0.57633 -0.55489 -0.54362 -0.52540 -0.51789 -0.51446 -0.49977 -0.49594 -0.48056 -0.47932 -0.47259 -0.47125 -0.46622 -0.45443 -0.45053 -0.43989 -0.43548 -0.42754 -0.41716 -0.41558 -0.39572 -0.38026 -0.37402 -0.37123 -0.36865 -0.36829 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2.43357 2.45366 2.45534 2.47312 2.47758 2.48470 2.49245 2.52018 2.52944 2.53457 2.54219 2.54224 2.55504 2.57062 2.58512 2.58559 2.59370 2.60186 2.60771 2.62755 2.64830 2.69382 2.69388 2.71655 2.73793 2.75075 2.76302 2.77697 2.77751 2.79325 2.79789 2.81071 2.81612 2.84580 2.84884 2.85658 2.88430 2.90102 2.90776 2.90803 2.93248 2.94508 2.95448 2.95566 2.98625 2.99658 3.01537 3.03579 3.03954 3.05806 3.06351 3.07560 3.08412 3.09837 3.11608 3.12864 3.15233 3.17433 3.20187 3.28305 3.30703 3.35677 3.35761 3.37884 3.37932 3.52967 3.54116 3.54344 3.58522 3.60714 3.60835 3.65023 3.69399 3.70783 3.71701 3.74251 3.77101 3.80837 3.80889 3.82104 3.83223 3.84661 3.89804 3.93836 3.94839 3.95427 3.97078 4.12311 4.16779 4.23857 4.36818 4.72517 4.74475 4.85920 4.85981 4.86865 4.89104 4.98974 5.03082 5.05232 5.06563 5.20390 5.21447 5.76913 5.77172 9.75594 9.75708 9.80572 9.80839 9.83665 9.86913 23.42357 23.45290 23.75820 23.77988 23.86315 23.88484 23.90459 23.92369 23.93902 23.94466 25.87495 25.88497 25.91062 25.91565 25.96517 25.96807 26.01332 26.01634 26.06039 26.09163 26.13699 26.19353 26.52058 26.54120 26.55301 26.55738 26.77671 26.82611 35.55075 35.57539 35.58904 35.59583 49.99033 49.99430 215.74963 215.75021 215.80722 215.81125 215.85924 215.89853 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 -0.386627 -0.302932 -0.128963 -0.128897 -0.386660 -0.302782 -0.297402 -0.297426 0.368763 0.368848 -0.244126 -0.243754 -0.266174 -0.266888 -0.318247 -0.318824 -1.245900 -1.246105 1.352784 1.352607 0.161728 0.161690 0.160995 0.156409 0.198509 0.163092 0.156450 0.161021 0.198568 0.163067 0.220234 0.220270 0.301936 0.301887 0.106423 0.106426 -0.00000 -0.0040 -0.0007 4.3061 4.3061 -176.8027 -189.2434 -163.5633 6.6052 0.0024 0.0034 -0.2662 -12.7069 12.9731 6.6052 0.0024 0.0034 -0.0851 -0.0191 8.5802 -0.0417 -0.0540 35.8166 -0.0030 -0.0004 55.7757 47.6079 -12138.3439 -2944.5237 -1191.5253 243.1457 -0.0328 -102.4332 0.0389 0.0020 0.0209 -2467.9308 -2169.8308 -644.6389 0.0408 0.0450 1.2679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Electronic spectrum triforine_RRCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5342218 RMSD=6.332e-10 PG=C01 [X(C10H14Cl6N4O2)] 0 3.4600088295 1.3957323447 1.5306501714 0 3.215895322 -1.4164844382 2.3445053646 0 5.4356534391 -0.5882491665 0.623380802 0 -5.4461593201 -0.6454362688 -0.5040857236 0 -3.4545840852 1.1227596181 -1.7569334128 0 -3.2353234149 -1.7927352061 -2.0439999108 0 2.7549115422 -1.3906246958 -2.9591276477 0 -2.7708978234 -0.8046447004 3.1662832568 0 1.4121174992 -0.5769474149 0.0573329102 0 -1.4220801823 -0.5653267688 0.0525122202 0 3.2602155084 0.16618109 -1.3697865611 0 -3.2624190829 0.4411812655 1.3192749666 0 -0.6753031424 0.6663222307 0.2970084847 0 0.6755924604 0.5957241976 -0.4082428773 0 -0.6858477975 -1.7477331794 0.5153961239 0 0.6655946877 -1.8176738646 -0.1827521886 0 2.8204879394 -0.6488156267 -0.2501175727 0 -2.830716885 -0.5680032841 0.3672689325 0 3.6920355305 -0.3251599231 1.0070923342 0 -3.7007724319 -0.4717436923 -0.9283601405 0 3.1763648995 -0.2950657498 -2.6500355112 0 -3.1822665166 0.2201050509 2.6622396687 0 -0.5107742923 0.8294791966 1.3738257974 0 -1.2297119433 1.5167903809 -0.0993249983 0 -0.546620918 -1.7244262366 1.6059007184 0 -1.258868504 -2.6409629809 0.2587686956 0 1.23747621 1.4994873506 -0.1732473274 0 0.5115965403 0.5611289274 -1.4968817906 0 0.5257460433 -1.9924233211 -1.2593302671 0 1.2312428664 -2.6539482647 0.2328880837 0 3.0708358304 -1.6814057246 -0.5020195059 0 -3.0894735797 -1.5351433672 0.8032137587 0 3.5834057276 1.1085529147 -1.2074739918 0 -3.5767052387 1.3412505224 0.987665701 0 3.5382830639 0.4429454783 -3.3876186138 0 -3.5370146171 1.0834328117 3.2525748164 Gaussian 16 8-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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:3.46,1.3957,1.5307;3.2159,-1.4165,2.3445;5.4357,-.5882,.6234;-5.4462,-.6454,-.5041;-3.4546,1.1228,-1.7569;-3.2353,-1.7927,-2.044;2.7549,-1.3906,-2.9591;-2.7709,-.8046,3.1663;1.4121,-.5769,.0573;-1.4221,-.5653,.0525;3.2602,.1662,-1.3698;-3.2624,.4412,1.3193;-.6753,.6663,.297;.6756,.5957,-.4082;-.6858,-1.7477,.5154;.6656,-1.8177,-.1828;2.8205,-.6488,-.2501;-2.8307,-.568,.3673;3.692,-.3252,1.0071;-3.7008,-.4717,-.9284;3.1764,-.2951,-2.65;-3.1823,.2201,2.6622;-.5108,.8295,1.3738;-1.2297,1.5168,-.0993;-.5466,-1.7244,1.6059;-1.2589,-2.641,.2588;1.2375,1.4995,-.1732;.5116,.5611,-1.4969;.5257,-1.9924,-1.2593;1.2312,-2.6539,.2329;3.0708,-1.6814,-.502;-3.0895,-1.5351,.8032;3.5834,1.1086,-1.2075;-3.5767,1.3413,.9877;3.5383,.4429,-3.3876;-3.537,1.0834,3.2526; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RR/gas/CONF4/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triforine_RR CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1164 A 1032 A 1032 1532 1164 110 110 2989.7343566343 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 -0.0586482964 0.000000 2.937774 0.000000 2.943211 2.928407 0.000000 9.360895 9.150966 10.940215 0.000000 7.661222 8.231941 9.361077 2.943215 0.000000 8.232370 7.811451 9.151587 2.928383 2.937787 0.000000 5.330952 5.323692 4.545828 8.593026 6.805895 6.073061 0.000000 6.807434 6.073826 8.594223 4.544665 5.331077 5.323445 8.270345 0.000000 3.202497 3.031434 4.063174 6.881558 5.464920 5.243324 3.400618 5.216803 0.000000 5.464928 5.242949 6.881492 4.063180 3.202312 3.031459 5.215204 3.401787 2.834226 0.000000 3.156620 4.037668 3.045392 8.786872 6.793634 6.817913 2.281443 7.608729 2.450383 4.947922 0.000000 6.793150 6.816933 8.786379 3.045341 3.156665 4.037665 7.607135 2.281472 4.947765 2.450427 7.060555 0.000000 4.376610 4.865363 6.246940 5.012338 3.485888 4.252174 5.157502 3.845517 2.441411 1.460963 4.303098 2.790858 0.000000 3.486014 4.252028 5.012407 6.247040 4.376653 4.865768 3.843977 5.159124 1.460955 2.441427 2.790941 4.303038 1.525543 0.000000 5.300966 4.321917 6.231279 4.991490 4.590110 3.612805 4.902924 3.502007 2.445817 1.467782 4.773719 3.475095 2.423936 2.863289 0.000000 4.590259 3.612758 4.991472 6.231447 5.300950 4.322271 3.500839 4.904258 1.467767 2.445835 3.475167 4.773657 2.863287 2.423930 1.522728 0.000000 2.785731 2.734544 2.757854 8.270548 6.692197 6.418677 2.809505 6.554363 1.443329 4.254167 1.453010 6.375958 3.774850 2.484846 3.753401 2.452414 0.000000 6.692006 6.418014 8.270362 2.757860 2.785700 2.734573 6.552928 2.809637 4.254149 1.443377 6.376194 1.452975 2.484815 3.774902 2.452380 3.753451 5.685403 0.000000 1.813676 1.790635 1.804620 9.267839 7.798108 7.710463 4.212400 6.830924 2.482633 5.207983 2.465246 7.003512 4.534413 3.456896 4.629400 3.578082 1.563626 6.558555 0.000000 7.798140 7.710024 9.267996 1.804592 1.813721 1.790618 6.829657 4.212077 5.208100 2.482601 7.004082 2.465248 3.456904 4.534598 3.578037 4.629538 6.558826 1.563623 7.643368 0.000000 4.518560 5.119041 3.988182 8.892457 6.839397 6.612113 1.213841 8.334217 3.243743 5.340646 1.363384 7.599699 4.944156 3.474623 5.200662 3.835334 2.451814 6.727827 3.693427 7.091572 0.000000 6.839767 6.611797 8.892633 3.987479 4.518632 5.118890 8.333325 1.213835 5.341273 3.244355 7.600376 1.363398 3.475384 4.944899 3.835809 5.201207 6.728292 2.451855 7.091746 3.693225 8.301678 0.000000 4.014020 4.458098 6.158987 5.482696 4.307399 5.097128 5.862427 3.315332 2.721893 2.126460 4.710386 2.779442 1.101465 2.153573 2.722054 3.288495 3.989969 2.889333 4.373934 4.143589 5.572347 3.027907 0.000000 4.966382 5.860020 7.027132 4.755784 2.802317 4.330958 5.701645 4.292844 3.374543 2.096490 4.857743 2.702084 1.089837 2.138686 3.366123 3.836378 4.595292 2.669699 5.370339 3.278370 5.403930 3.622168 1.777482 0.000000 5.078793 3.846673 6.167970 5.442586 5.279334 4.533824 5.643671 2.868484 2.747986 2.126724 5.188556 3.485336 2.728633 3.306611 1.099603 2.162739 3.992388 2.844049 4.503635 4.235607 5.832383 3.441465 2.564679 3.725573 0.000000 6.338801 5.086566 7.011647 4.700795 4.801024 3.150969 5.294207 3.756586 3.381553 2.092235 5.563665 3.826029 3.358593 3.829254 1.091820 2.139230 4.568234 2.603774 5.516737 3.475296 5.799627 4.202600 3.721151 4.173247 1.778230 0.000000 2.802442 4.330833 4.755833 7.027171 4.966429 5.860408 4.291443 5.703381 2.096485 3.374561 2.702015 4.857643 2.138698 1.089828 3.836385 3.366110 2.669652 4.595310 3.278323 5.370498 3.621352 5.404714 2.428729 2.468356 4.091698 4.854040 0.000000 4.307627 5.097101 5.482966 6.159245 4.014180 4.458635 3.313603 5.863891 2.126438 2.721880 2.779756 4.710448 2.153564 1.101465 3.288462 2.722013 2.889527 3.990120 4.143741 4.374254 3.027181 5.573079 3.059120 2.428705 3.996354 4.058355 1.777477 0.000000 5.279535 4.533899 5.442747 6.168340 5.078878 3.847236 2.867168 5.644886 2.126694 2.748011 3.485555 5.188625 3.306605 2.728610 2.162750 1.099598 2.844228 3.992573 4.235779 4.503939 3.441056 5.832954 3.996376 4.091678 3.071049 2.431065 3.725530 2.564617 0.000000 4.801197 3.151046 4.700709 7.011772 6.338761 5.086858 3.755864 5.295457 2.092240 3.381567 3.826020 5.563548 3.829259 3.358596 2.139223 1.091819 2.603757 4.568232 3.475363 5.516819 4.202270 5.800086 4.058402 4.854042 2.431044 2.490280 4.173250 3.721118 1.778217 0.000000 3.708366 2.862504 2.837936 8.579769 7.212438 6.492899 2.494342 6.953489 2.069795 4.662556 2.049991 6.923338 4.492642 3.306252 3.892583 2.430162 1.091957 6.068249 2.121959 6.892005 2.558720 7.261513 4.759335 5.374508 4.187024 4.499543 3.686106 3.545197 2.673525 2.206815 0.000000 7.212137 6.492098 8.579437 2.838059 3.708383 2.862560 6.952189 2.493836 4.662489 2.069855 6.923510 2.049900 3.306193 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6.768995 4.091720 3.570670 4.419956 5.293511 3.613593 8.087216 2.279934 8.400781 0.000000 7.212551 7.257821 9.498208 4.554813 5.010341 6.034655 9.181206 2.039416 6.120485 4.175135 8.271029 2.055611 4.135063 5.602277 4.861769 6.154658 7.462398 3.398689 7.699707 4.463811 9.044917 1.104390 3.571039 4.092270 4.420188 5.293765 5.891105 6.262698 6.806189 6.769254 8.087336 3.613392 8.401967 2.279881 9.724311 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:-3.6235,1.2425,1.6491;-3.4564,1.8186,-1.2268;-5.4698,-.0624,-.2352;5.4697,.063,-.2349;3.6234,-1.2428,1.6489;3.4568,-1.8183,-1.2271;-2.3918,-3.3727,-.7178;2.3931,3.3729,-.7179;-1.4081,-.1607,-.1891;1.4079,.1602,-.1891;-3.0855,-1.7161,.6892;3.0848,1.7159,.6896;.6303,.429,1.0182;-.6306,-.4297,1.0181;.631,.4257,-1.4057;-.6312,-.426,-1.4058;-2.7716,-.6326,-.2266;2.7713,.6326,-.2265;-3.7833,.5408,-.0157;3.7832,-.5407,-.0157;-2.8528,-3.0151,.3467;2.853,3.015,.3469;.3426,1.4903,1.0828;1.221,.1782,1.899;.3678,1.4906,-1.4817;1.2353,.1558,-2.2742;-1.2213,-.179,1.8989;-.3429,-1.491,1.0826;-.368,-1.491,-1.4819;-1.2354,-.1561,-2.2742;-2.9849,-1.0048,-1.2308;2.9846,1.0051,-1.2305;-3.431,-1.5064,1.6141;3.4293,1.5061,1.6149;-3.1326,-3.7187,1.1506;3.1324,3.7185,1.1511; 0.3336238 0.0901699 0.0810482 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= 1.12D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1128 1128 1128 1128 1128 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.53782188651 -3520.61072614332 -0.072904256808 -3520.60802920073 0.002696942587 -3520.61189899457 -0.003869793837 -3520.61196789589 -0.000068901321 -3520.61197430558 -0.000006409688 -3520.61197719476 -0.000002889187 -3520.61197724338 -0.000000048618 -3520.61197725155 -0.000000008167 -3520.61197725174 -0.000000000193 -3520.61197725187 -0.000000000126 -3520.61197725180 0.000000000067 -3520.61197725201 -0.000000000212 -3520.61197725 13 3.510780259141e+03 -1.431312952604e+04 4.292061581312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677762908 LenY= 3676406848 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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1.50190 1.50550 1.51198 1.51643 1.51964 1.52279 1.53264 1.54149 1.55394 1.56047 1.57161 1.57894 1.58006 1.59463 1.60957 1.61016 1.62087 1.63155 1.63163 1.63874 1.64625 1.65180 1.65874 1.66662 1.67452 1.67795 1.70142 1.71140 1.71233 1.72086 1.73227 1.73231 1.74612 1.75517 1.76033 1.78228 1.78288 1.78965 1.79901 1.81283 1.81755 1.82262 1.82901 1.84505 1.85682 1.86142 1.86529 1.86648 1.87724 1.87732 1.90391 1.91567 1.92223 1.94545 1.94582 1.95082 1.96887 1.97600 1.97782 1.98105 1.98162 2.00581 2.00846 2.01207 2.02063 2.02673 2.02937 2.04465 2.04662 2.05856 2.06540 2.06832 2.07713 2.08599 2.09103 2.09917 2.10406 2.10701 2.10902 2.11884 2.11928 2.12779 2.13379 2.13940 2.14399 2.15036 2.15128 2.15626 2.16045 2.16151 2.16941 2.18059 2.18387 2.19010 2.19866 2.20977 2.21968 2.22345 2.23406 2.23999 2.24468 2.24821 2.26078 2.26852 2.27780 2.28245 2.29165 2.29544 2.30680 2.31966 2.33174 2.33340 2.34415 2.34468 2.34618 2.35511 2.36232 2.36893 2.37832 2.38851 2.39127 2.40338 2.41376 2.42280 2.42725 2.43109 2.45184 2.45380 2.45740 2.46741 2.46750 2.47268 2.48049 2.49254 2.49722 2.51919 2.52346 2.52675 2.53478 2.54163 2.54183 2.56211 2.56842 2.58065 2.58310 2.59405 2.61582 2.64746 2.65909 2.66771 2.66958 2.67289 2.69455 2.70344 2.70543 2.72556 2.74125 2.75679 2.76075 2.77180 2.78713 2.79160 2.80410 2.82929 2.83719 2.84427 2.84709 2.88226 2.88531 2.89165 2.90825 2.91662 2.91693 2.92447 2.94195 2.94764 2.96080 2.96181 2.96559 2.96583 2.98393 2.99199 2.99463 3.00695 3.02594 3.04599 3.05535 3.06332 3.06807 3.07825 3.08352 3.09550 3.11030 3.12061 3.12490 3.13644 3.14655 3.14871 3.15453 3.16297 3.17878 3.18583 3.19479 3.19738 3.21674 3.22145 3.23802 3.26274 3.26789 3.27235 3.27739 3.28815 3.29735 3.30570 3.31270 3.31964 3.33802 3.34476 3.35210 3.36898 3.37809 3.38480 3.39218 3.39326 3.39792 3.42340 3.42901 3.43630 3.45482 3.46885 3.47371 3.50666 3.51490 3.53484 3.54508 3.55056 3.56057 3.56597 3.57288 3.58582 3.59958 3.61580 3.63423 3.63442 3.63870 3.64376 3.66252 3.66441 3.67089 3.67917 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5.28118 5.28909 5.29237 5.31592 5.32033 5.32897 5.32924 5.33941 5.34399 5.35716 5.36151 5.39579 5.40317 5.44798 5.45621 5.54460 5.56515 5.59554 5.60059 5.60106 5.60370 5.62222 5.62330 5.63418 5.63855 5.65470 5.67290 5.67957 5.77037 5.78168 5.81336 5.83079 5.83790 5.84445 5.85101 5.85656 5.86148 5.87741 5.88781 5.89331 5.96651 5.97173 5.99120 6.02532 6.06585 6.08892 6.29178 6.29268 6.30013 6.30100 6.72120 6.72248 6.80549 6.81256 7.13643 7.13785 7.16072 7.16178 7.17173 7.17408 7.24038 7.31682 7.34815 7.34909 7.35722 7.36578 7.44044 7.44557 7.47132 7.50528 7.51476 7.53607 7.53745 7.54857 7.56862 7.59976 7.61859 7.62791 7.75525 7.77078 7.78731 7.81070 7.84028 7.88887 7.93361 7.94048 7.95067 7.98370 8.03137 8.06384 8.08028 8.08469 8.10251 8.23383 8.26588 8.26709 8.29184 8.29907 8.31806 8.39866 8.40566 8.47819 8.55801 8.69627 10.02935 10.03332 10.04837 10.05026 10.07604 10.09293 10.36833 10.37220 10.59100 10.59421 10.64776 10.64914 10.66662 10.72878 10.82249 10.84859 10.85156 10.87858 11.14648 11.15614 11.21798 11.23137 11.32218 11.44594 11.45598 11.47302 14.40281 14.40669 14.43591 14.43640 14.67505 14.67718 14.82858 14.82886 15.04006 15.04580 23.89215 23.90227 24.38888 24.42041 24.44997 24.46686 24.54499 24.57293 25.11779 25.11798 26.03134 26.05942 26.23482 26.24050 26.30151 26.30832 26.47195 26.53459 26.74083 26.74101 26.79070 26.80712 28.13514 28.14307 28.27010 28.29690 28.40390 28.42560 36.06409 36.10855 36.13530 36.13881 50.43963 50.44092 216.06213 216.06524 216.08241 216.08538 216.13610 216.15724 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 -0.573175 -0.589889 -0.592503 -0.592499 -0.573260 -0.589950 -0.550627 -0.550706 -0.290382 -0.290777 -0.599710 -0.599430 0.006395 0.006041 0.125378 0.125391 -0.188066 -0.188372 1.462429 1.462866 0.619702 0.619732 0.157759 0.158822 0.179612 0.144386 0.158824 0.157781 0.179620 0.144375 0.185640 0.185686 0.210263 0.210191 0.134226 0.134227 -0.00000 -0.0040 -0.0006 4.2503 4.2503 -175.2963 -188.0837 -163.2347 5.7118 0.0024 0.0034 0.2419 -12.5454 12.3035 5.7118 0.0024 0.0034 -0.0837 -0.0182 8.3340 -0.0408 -0.0524 35.8669 -0.0032 -0.0001 54.8475 46.3281 -12050.7623 -2932.4331 -1191.5599 221.4440 -0.0279 -107.5927 0.0377 0.0016 0.0199 -2453.1011 -2160.5954 -642.7682 0.0404 0.0437 -0.1273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BRAOJOS PAULAPLA 2021-11-08T00:00:00.000 0 Single Point triforine_RR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6119773 RMSD=1.162e-09 Dipole=0.0086185,1.665145,-0.1530625 Quadrupole=1.0214202,8.9883196,-10.0097398,-0.2474082,-3.0439332,-1.7449309 PG=C01 [X(C10H14Cl6N4O2)] 0 3.4600088295 1.3957323447 1.5306501714 0 3.215895322 -1.4164844382 2.3445053646 0 5.4356534391 -0.5882491665 0.623380802 0 -5.4461593201 -0.6454362688 -0.5040857236 0 -3.4545840852 1.1227596181 -1.7569334128 0 -3.2353234149 -1.7927352061 -2.0439999108 0 2.7549115422 -1.3906246958 -2.9591276477 0 -2.7708978234 -0.8046447004 3.1662832568 0 1.4121174992 -0.5769474149 0.0573329102 0 -1.4220801823 -0.5653267688 0.0525122202 0 3.2602155084 0.16618109 -1.3697865611 0 -3.2624190829 0.4411812655 1.3192749666 0 -0.6753031424 0.6663222307 0.2970084847 0 0.6755924604 0.5957241976 -0.4082428773 0 -0.6858477975 -1.7477331794 0.5153961239 0 0.6655946877 -1.8176738646 -0.1827521886 0 2.8204879394 -0.6488156267 -0.2501175727 0 -2.830716885 -0.5680032841 0.3672689325 0 3.6920355305 -0.3251599231 1.0070923342 0 -3.7007724319 -0.4717436923 -0.9283601405 0 3.1763648995 -0.2950657498 -2.6500355112 0 -3.1822665166 0.2201050509 2.6622396687 0 -0.5107742923 0.8294791966 1.3738257974 0 -1.2297119433 1.5167903809 -0.0993249983 0 -0.546620918 -1.7244262366 1.6059007184 0 -1.258868504 -2.6409629809 0.2587686956 0 1.23747621 1.4994873506 -0.1732473274 0 0.5115965403 0.5611289274 -1.4968817906 0 0.5257460433 -1.9924233211 -1.2593302671 0 1.2312428664 -2.6539482647 0.2328880837 0 3.0708358304 -1.6814057246 -0.5020195059 0 -3.0894735797 -1.5351433672 0.8032137587 0 3.5834057276 1.1085529147 -1.2074739918 0 -3.5767052387 1.3412505224 0.987665701 0 3.5382830639 0.4429454783 -3.3876186138 0 -3.5370146171 1.0834328117 3.2525748164