Gaussian 09 GINC-KIMIK2025 CBGUSER 000051531 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23036.inp" -scrdir="/scratch/" chk=000051531.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051531 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 2 3 3 4 20 5 21 6 22 23 7 9 7 24 25 8 10 12 11 26 11 13 27 15 28 14 16 15 17 29 18 30 19 31 19 32 33 1.3962 1.4083 1.5894 1.4771 1.0853 1.4952 1.0881 1.5675 1.0954 1.0969 1.427 1.3863 1.5528 1.098 1.0961 1.4241 1.424 1.406 1.3952 1.0867 1.4171 1.4431 1.0873 1.3918 1.0878 1.4173 1.4194 1.3929 1.4058 1.0886 1.398 1.0869 1.3907 1.0887 1.3854 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 22 3 3 7 4 4 4 7 7 24 5 5 6 7 7 10 5 5 11 8 8 11 9 9 10 8 8 15 10 10 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 20 4 20 20 5 21 5 21 21 6 22 23 22 23 23 7 9 9 7 24 25 24 25 25 6 8 8 10 12 12 11 26 26 11 13 13 10 27 27 15 28 28 14 16 16 15 17 17 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 133.8126 114.5619 101.8345 121.7123 111.4755 136.7652 110.9544 101.3364 120.8254 112.2779 106.6926 111.2526 112.3005 109.6933 110.2617 106.6617 117.1498 123.4716 119.2665 116.6973 106.2657 109.0192 106.993 109.4766 108.0289 117.919 120.5424 121.502 119.9128 121.8076 118.2795 120.1045 120.3522 119.5373 117.2882 119.9199 122.7919 122.8648 116.0505 121.0798 121.8714 121.1736 116.9542 119.334 124.4206 116.2454 119.7783 120.8938 119.3278 120.8161 118.3953 120.7886 122.4061 121.1985 116.3954 121.0311 120.5489 118.42 119.9588 119.9189 120.1223 119.4647 120.22 120.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 4 4 20 20 1 1 1 3 3 3 20 20 20 1 1 2 2 21 21 2 2 2 22 22 22 23 23 23 3 3 9 9 3 3 7 7 4 4 24 24 25 25 5 5 6 6 7 7 12 12 7 7 10 10 5 5 26 26 8 8 13 13 8 8 11 11 8 8 28 28 10 10 16 16 10 10 14 14 13 13 17 17 13 13 15 15 13 13 30 30 14 14 31 31 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 21 5 21 6 22 23 6 22 23 6 22 23 7 9 7 9 7 9 7 24 25 7 24 25 7 24 25 6 8 6 8 11 26 11 26 5 8 5 8 5 8 10 12 10 12 11 13 11 13 15 28 15 28 10 27 10 27 9 27 9 27 14 16 14 16 14 29 14 29 15 17 15 17 18 30 18 30 12 29 12 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 33 84.553 -40.1887 -40.14 -164.8817 -122.5505 117.8382 -1.6358 -68.9928 171.3959 51.9219 62.2746 -57.3367 -176.8107 -101.1293 82.7555 -50.7897 133.0951 79.5193 -96.5959 24.4126 -94.7636 149.0309 145.0277 25.8515 -90.3541 -97.795 143.0288 26.8233 7.3896 -174.7798 -176.3249 1.5058 175.625 -3.4818 -0.4123 -179.5191 8.6495 -169.1592 127.4335 -50.3752 -115.7364 66.4549 -1.4842 178.5623 176.2676 -3.6859 0.3722 -179.619 -179.6726 0.3362 179.7022 -0.6346 -0.252 179.4112 -0.7245 -179.9286 178.3896 -0.8146 0.7359 179.9011 -179.2731 -0.108 -0.1978 179.8307 179.8115 -0.16 0.0202 179.9799 -179.6565 0.3032 -0.0358 -179.9497 179.9379 0.024 179.9613 -0.0502 -0.0109 179.9775 0.1264 -179.8323 -179.9584 0.0829 -0.0184 179.9741 -179.9327 0.0599 -0.0085 -179.9953 -179.9975 0.0157 -0.0018 -179.999 -179.9945 0.0083 0.015 -179.9878 -179.9982 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9109 LenP2D= 30451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00386 0.01038 0.01281 0.01543 0.01687 0.01752 0.01790 0.01884 0.01927 0.01956 0.01988 0.02024 0.02065 0.02086 0.02099 0.02109 0.02138 0.02191 0.02191 0.02207 0.02214 0.02249 0.02357 0.02571 0.03075 0.04175 0.04649 0.05158 0.05570 0.06389 0.07606 0.08120 0.09072 0.10331 0.11765 0.12328 0.12504 0.15454 0.16000 0.16000 0.16000 0.16000 0.16003 0.16030 0.16055 0.20740 0.21719 0.22003 0.22376 0.22702 0.22792 0.24167 0.24413 0.24537 0.24865 0.24990 0.25311 0.26204 0.27286 0.29998 0.31989 0.32631 0.33889 0.34030 0.34054 0.34139 0.34954 0.34978 0.35042 0.35096 0.35139 0.35184 0.35200 0.35264 0.35313 0.35464 0.35802 0.36778 0.37558 0.37766 0.39694 0.40489 0.41362 0.42407 0.42975 0.43952 0.45181 0.45422 0.45715 0.45858 0.46712 0.47365 0.51976 RFO step: Lambda=-7.47506930D-07. 1 2 3 0.00120141 0.00000123 0.00000000 0.00000211 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 D93 D94 D95 D96 D97 D98 2.88648 2.90244 2.80312 2.85939 2.07878 2.83052 2.08003 3.03529 2.08675 2.08499 2.70202 2.67359 2.96644 2.09168 2.09304 2.72440 2.73918 2.74122 2.64463 2.06830 2.69652 2.77500 2.06599 2.60951 2.06603 2.72387 2.70229 2.72783 2.70055 2.07232 2.64897 2.06703 2.64396 2.07203 2.69179 2.07027 2.06966 2.42433 1.87141 1.90518 2.00529 1.96063 2.41536 1.86866 1.88926 2.01958 1.97484 1.73139 2.01329 1.96236 1.91783 1.93706 1.89691 1.88879 2.26905 2.12099 2.08619 1.87383 1.88240 1.86589 1.89305 1.84926 2.14694 2.06301 2.07324 2.09774 2.11698 2.06845 2.09476 2.08101 2.10736 2.07391 2.08912 2.12015 2.11533 2.07070 2.09709 2.12377 2.08233 2.07706 2.08394 2.14543 2.05382 2.08274 2.09603 2.10442 2.11831 2.09929 2.06558 2.11987 2.09731 2.06601 2.10999 2.07186 2.10133 2.10273 2.09013 2.09032 2.08394 2.10383 2.09542 1.53833 -0.69893 -0.68193 -2.91919 -2.30264 1.93398 -0.25454 -1.11569 3.12093 0.93241 1.12962 -0.91694 -3.10546 -2.01418 1.22838 -0.85871 2.38385 1.40373 -1.63690 0.34702 -1.77922 2.51808 2.46451 0.33827 -1.64762 -1.72012 2.43683 0.45094 0.11550 -3.02711 -3.11679 0.02379 3.03481 -0.11764 0.00577 3.13650 0.13427 -3.00630 2.26443 -0.87614 -2.03165 1.11096 -0.03393 3.11308 3.10669 -0.02948 0.01526 -3.12734 -3.13161 0.00898 3.13098 -0.01881 -0.00528 3.12812 -0.02565 3.12809 3.12698 -0.00247 0.01501 -3.13891 -3.12556 0.00370 -0.00594 3.13516 3.13463 -0.00746 -0.00172 3.13779 -3.13514 0.00437 -0.00098 -3.14086 3.14108 0.00121 3.14145 -0.00204 -0.00063 3.13906 0.00489 -3.13467 -3.13843 0.00520 -0.00096 3.14078 -3.14081 0.00093 -0.00023 3.14087 -3.13995 0.00115 0.00009 -3.14118 3.14153 0.00026 0.00051 -3.14141 -3.14059 0.00068 0.00003 0.00012 0.00007 0.00007 0.00003 -0.00004 -0.00001 0.00002 0.00010 0.00002 -0.00017 0.00021 0.00000 0.00004 0.00001 0.00007 0.00013 0.00003 0.00000 0.00002 0.00009 0.00004 0.00001 0.00004 0.00002 0.00018 0.00001 0.00005 0.00006 0.00002 0.00004 0.00001 0.00005 0.00002 0.00008 0.00003 0.00003 0.00008 -0.00010 0.00000 -0.00005 0.00002 -0.00014 0.00004 -0.00005 -0.00005 0.00012 -0.00007 0.00007 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00007 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00008 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00005 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00006 -0.00003 -0.00003 0.00006 0.00008 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00008 0.00054 -0.00016 0.00012 -0.00006 0.00005 -0.00011 0.00030 0.00002 -0.00032 0.00038 -0.00003 0.00004 -0.00003 -0.00001 0.00036 -0.00015 0.00009 0.00007 0.00004 -0.00010 0.00006 0.00019 0.00005 0.00037 -0.00007 -0.00012 0.00011 0.00003 0.00014 0.00007 0.00018 0.00003 0.00004 0.00007 0.00007 0.00007 -0.00024 -0.00028 -0.00055 0.00036 -0.00044 -0.00019 -0.00059 -0.00045 0.00086 0.00006 0.00005 0.00045 -0.00021 0.00031 -0.00059 0.00059 -0.00068 0.00000 -0.00026 -0.00001 0.00007 -0.00001 0.00021 0.00002 -0.00013 -0.00001 0.00014 0.00009 -0.00006 -0.00002 0.00012 0.00021 -0.00032 -0.00002 -0.00002 0.00004 -0.00017 -0.00003 0.00019 0.00004 0.00030 -0.00034 0.00002 -0.00012 0.00010 -0.00006 -0.00013 0.00019 0.00005 -0.00039 0.00034 -0.00003 0.00004 -0.00001 0.00001 0.00012 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0.00021 -0.00022 0.00053 -0.00068 0.00062 -0.00085 0.00007 -0.00019 0.00000 0.00019 0.00003 0.00007 -0.00009 0.00010 0.00001 -0.00012 0.00010 -0.00006 -0.00005 0.00005 0.00002 -0.00007 -0.00012 -0.00006 0.00018 -0.00008 -0.00003 0.00011 0.00013 0.00021 -0.00033 0.00007 -0.00012 0.00004 -0.00015 -0.00021 0.00036 0.00006 -0.00038 0.00031 0.00006 -0.00002 -0.00004 0.00011 0.00000 -0.00010 -0.00003 -0.00023 0.00026 0.00004 -0.00026 0.00023 -0.00007 -0.00103 0.00047 -0.00050 -0.00217 -0.00190 -0.00177 -0.00159 -0.00132 -0.00119 -0.00283 -0.00255 -0.00242 0.00171 0.00354 0.00082 0.00264 0.00066 0.00248 0.00183 0.00194 0.00195 0.00232 0.00242 0.00243 0.00166 0.00177 0.00178 0.00041 -0.00033 -0.00130 -0.00204 -0.00059 -0.00115 0.00142 0.00087 -0.00168 -0.00093 -0.00179 -0.00104 -0.00185 -0.00110 0.00120 0.00151 0.00049 0.00080 0.00022 0.00015 -0.00008 -0.00015 -0.00008 0.00006 0.00023 0.00037 0.00009 -0.00016 0.00065 0.00040 -0.00089 -0.00064 -0.00082 -0.00056 -0.00001 -0.00007 -0.00008 -0.00014 -0.00013 0.00008 -0.00027 -0.00006 0.00010 0.00003 0.00016 0.00009 -0.00003 -0.00012 -0.00009 -0.00018 -0.00004 -0.00024 0.00004 -0.00017 -0.00002 0.00000 -0.00010 -0.00008 0.00003 0.00002 0.00012 0.00011 -0.00004 0.00006 -0.00006 0.00004 0.00004 -0.00006 0.00005 -0.00005 2.88654 2.90330 2.80341 2.85925 2.07889 2.83033 2.07999 3.03522 2.08711 2.08505 2.70151 2.67411 2.96637 2.09181 2.09305 2.72454 2.73956 2.74110 2.64463 2.06836 2.69677 2.77504 2.06601 2.60970 2.06610 2.72443 2.70228 2.72773 2.70066 2.07238 2.64909 2.06705 2.64410 2.07208 2.69187 2.07035 2.06974 2.42509 1.87065 1.90538 2.00416 1.96077 2.41447 1.86829 1.88862 2.01901 1.97628 1.73086 2.01404 1.96257 1.91760 1.93759 1.89623 1.88940 2.26820 2.12107 2.08600 1.87383 1.88259 1.86592 1.89312 1.84917 2.14704 2.06302 2.07312 2.09785 2.11692 2.06841 2.09481 2.08103 2.10729 2.07379 2.08906 2.12034 2.11525 2.07067 2.09720 2.12390 2.08254 2.07673 2.08401 2.14531 2.05386 2.08259 2.09581 2.10478 2.11837 2.09892 2.06589 2.11993 2.09728 2.06597 2.11010 2.07186 2.10123 2.10269 2.08991 2.09058 2.08398 2.10357 2.09564 1.53826 -0.69996 -0.68147 -2.91969 -2.30481 1.93209 -0.25630 -1.11729 3.11961 0.93122 1.12679 -0.91949 -3.10788 -2.01247 1.23192 -0.85789 2.38649 1.40439 -1.63441 0.34885 -1.77728 2.52002 2.46682 0.34069 -1.64519 -1.71846 2.43859 0.45272 0.11591 -3.02744 -3.11809 0.02175 3.03422 -0.11879 0.00720 3.13737 0.13260 -3.00723 2.26264 -0.87718 -2.03350 1.10986 -0.03273 3.11459 3.10718 -0.02868 0.01548 -3.12719 -3.13169 0.00883 3.13090 -0.01875 -0.00505 3.12848 -0.02556 3.12793 3.12763 -0.00207 0.01412 -3.13955 -3.12638 0.00314 -0.00595 3.13509 3.13454 -0.00761 -0.00186 3.13787 -3.13542 0.00431 -0.00088 -3.14083 3.14125 0.00130 3.14142 -0.00216 -0.00072 3.13888 0.00485 -3.13491 -3.13839 0.00503 -0.00098 3.14078 -3.14091 0.00085 -0.00020 3.14089 -3.13983 0.00126 0.00004 -3.14112 3.14147 0.00030 0.00055 -3.14147 -3.14054 0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000041 0.007204 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222965e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 2 3 3 4 20 5 21 6 22 23 7 9 7 24 25 8 10 12 11 26 11 13 27 15 28 14 16 15 17 29 18 30 19 31 19 32 33 1.5275 1.5359 1.4833 1.5131 1.1 1.4978 1.1007 1.6062 1.1043 1.1033 1.4298 1.4148 1.5698 1.1069 1.1076 1.4417 1.4495 1.4506 1.3995 1.0945 1.4269 1.4685 1.0933 1.3809 1.0933 1.4414 1.43 1.4435 1.4291 1.0966 1.4018 1.0938 1.3991 1.0965 1.4244 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 3 3 4 1 1 2 2 5 2 2 2 6 6 22 3 3 7 4 4 4 7 7 24 5 5 6 7 7 10 5 5 11 8 8 11 9 9 10 8 8 15 10 10 14 13 13 15 12 12 14 13 13 18 14 14 19 16 16 19 17 17 18 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 20 4 20 20 5 21 5 21 21 6 22 23 22 23 23 7 9 9 7 24 25 24 25 25 6 8 8 10 12 12 11 26 26 11 13 13 10 27 27 15 28 28 14 16 16 15 17 17 14 29 29 18 30 30 19 31 31 19 32 32 18 33 33 138.9037 107.224 109.1587 114.8945 112.3358 138.3901 107.0664 108.2464 115.7133 113.1499 99.2016 115.3533 112.4351 109.8834 110.9853 108.685 108.2195 130.0072 121.524 119.5297 107.3624 107.8536 106.9077 108.464 105.9546 123.0106 118.2017 118.7877 120.1919 121.2937 118.5137 120.0211 119.2331 120.7428 118.8264 119.6977 121.4758 121.1996 118.6421 120.1546 121.683 119.3086 119.0067 119.4009 122.924 117.6751 119.3323 120.0934 120.5742 121.3703 120.2807 118.3489 121.4595 120.1667 118.3737 120.8936 118.7089 120.3974 120.4774 119.7558 119.7668 119.4009 120.5404 120.0586 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 4 4 20 20 1 1 1 3 3 3 20 20 20 1 1 2 2 21 21 2 2 2 22 22 22 23 23 23 3 3 9 9 3 3 7 7 4 4 24 24 25 25 5 5 6 6 7 7 12 12 7 7 10 10 5 5 26 26 8 8 13 13 8 8 11 11 8 8 28 28 10 10 16 16 10 10 14 14 13 13 17 17 13 13 15 15 13 13 30 30 14 14 31 31 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 21 5 21 6 22 23 6 22 23 6 22 23 7 9 7 9 7 9 7 24 25 7 24 25 7 24 25 6 8 6 8 11 26 11 26 5 8 5 8 5 8 10 12 10 12 11 13 11 13 15 28 15 28 10 27 10 27 9 27 9 27 14 16 14 16 14 29 14 29 15 17 15 17 18 30 18 30 12 29 12 29 19 31 19 31 19 32 19 32 18 33 18 33 17 33 17 88.1396 -40.0458 -39.0718 -167.2572 -131.9315 110.8091 -14.5838 -63.9246 178.816 53.4232 64.7225 -52.5369 -177.9297 -115.404 70.3809 -49.2004 136.5844 80.4279 -93.7873 19.8825 -101.9417 144.2752 141.2058 19.3815 -94.4016 -98.5557 139.62 25.8369 6.6175 -173.4406 -178.5789 1.3631 173.882 -6.7405 0.3308 179.7083 7.6934 -172.2482 129.7425 -50.1991 -116.4052 63.6532 -1.9443 178.3663 178.0001 -1.6893 0.8742 -179.1832 -179.4278 0.5148 179.3921 -1.0777 -0.3024 179.2278 -1.4694 179.2264 179.1625 -0.1417 0.8599 -179.8463 -179.0816 0.2121 -0.3402 179.6313 179.6008 -0.4277 -0.0988 179.7821 -179.6303 0.2505 -0.0562 -179.9578 179.9709 0.0692 179.9921 -0.1171 -0.036 179.8548 0.2799 -179.6032 -179.8189 0.298 -0.055 179.9535 -179.9554 0.053 -0.013 179.9585 -179.9058 0.0658 0.0049 -179.9764 179.9963 0.015 0.0293 -179.9893 -179.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85902 0.97452 0.91777 1.09479 1.05861 1.23451 0.29805 0.27747 0.30851 1.17421 0.81408 0.75117 0.50921 0.86720 0.82597 0.91912 0.15424 0.03491 0.09425 1.17415 0.81406 0.73961 0.56740 0.84233 0.91631 0.86962 0.12354 0.18928 0.11533 1.17425 0.81415 0.72558 0.60997 0.86261 0.89029 0.92761 0.11229 0.11823 0.22903 1.17434 0.81378 0.75043 0.43167 0.88884 0.92999 0.78690 -0.12229 -0.15662 0.20676 1.17425 0.81416 0.72151 0.65008 0.85228 0.89113 0.93163 0.08423 0.18229 0.20883 1.17438 0.81373 0.74594 0.46764 0.90840 0.89746 0.76708 -0.09363 0.01145 0.22008 1.17426 0.81371 0.75181 0.43524 0.92661 0.93181 0.79102 -0.13693 -0.17924 0.21387 1.17434 0.81392 0.75092 0.55433 0.93103 0.94804 0.75829 0.14831 0.18574 0.24213 1.17428 0.81370 0.75214 0.44272 0.92133 0.92939 0.78153 -0.14926 -0.15680 0.21185 1.17432 0.81395 0.74922 0.55138 0.93475 0.93493 0.76354 0.14492 0.11677 0.24255 1.17431 0.81392 0.74750 0.56947 0.93976 0.93708 0.76314 0.12210 0.14019 0.25476 1.17428 0.81370 0.75234 0.44296 0.92372 0.92803 0.78148 -0.09636 -0.09532 0.21279 1.17426 0.81374 0.75934 0.38486 0.94142 0.93622 0.78008 -0.12111 -0.34355 0.19885 1.17433 0.81390 0.74992 0.56312 0.93878 0.94126 0.75798 0.21171 0.13416 0.24737 1.17434 0.81397 0.75114 0.54069 0.92638 0.94139 0.76034 0.04523 0.17453 0.24348 1.17434 0.81395 0.75250 0.54825 0.92568 0.94647 0.76104 0.07559 0.20562 0.24756 1.17436 0.81407 0.75443 0.51627 0.93167 0.94034 0.75861 0.05288 0.07713 0.24294 1.17436 0.81409 0.75444 0.52120 0.94906 0.92829 0.75747 0.15239 -0.03880 0.23952 0.52070 0.24546 0.51895 0.24584 0.52168 0.24874 0.51731 0.25226 0.51653 0.25863 0.51530 0.24165 0.51962 0.22313 0.52258 0.25139 0.52224 0.22942 0.51988 0.24013 0.52255 0.25037 0.52035 0.23374 0.52033 0.24499 0.52091 0.24264 1.8055 -1.8411 0.4544 2.6183 -111.4738 -98.9322 -113.2913 8.8422 -3.7024 0.9945 -3.5747 8.9669 -5.3922 8.8422 -3.7024 0.9945 149.3403 10.8381 -0.9714 23.5937 -37.5071 11.9083 -20.7358 0.0917 1.7587 -5.8179 -6267.1247 -1179.0605 -184.4409 168.1303 -96.6188 -35.4077 1.6377 13.7868 -0.9058 -1185.9106 -1087.1529 -263.9298 23.0558 -7.6040 -6.9278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527459 0.000000 1.535903 1.483350 0.000000 2.847136 1.513122 2.441942 0.000000 2.835966 2.415615 1.497846 3.151461 0.000000 3.765937 2.376283 2.759940 1.606208 2.637092 0.000000 3.693464 2.670908 2.372180 2.743999 1.429847 1.569770 0.000000 5.062570 4.067753 3.726106 4.048004 2.463996 2.592747 1.441691 0.000000 3.757113 3.691122 2.640068 4.562557 1.414805 3.938365 2.482250 2.851779 0.000000 5.639887 4.948013 4.325269 5.245267 2.846689 3.933524 2.506276 1.449512 2.462442 0.000000 5.072813 4.766030 3.875924 5.421781 2.437510 4.431825 2.862610 2.476246 1.399476 1.426938 0.000000 6.170876 4.961966 4.885512 4.554504 3.806441 2.954506 2.520962 1.450593 4.301800 2.492546 3.792503 0.000000 7.099888 6.357819 5.790645 6.547641 4.315131 5.114222 3.844548 2.523203 3.810240 1.468465 2.526010 2.869515 0.000000 7.890525 6.924143 6.562067 6.829377 5.172994 5.268476 4.335832 2.894214 4.974729 2.512422 3.827197 2.462901 1.441410 0.000000 7.454571 6.294249 6.148288 5.932616 4.936807 4.333846 3.787829 2.472900 5.142257 2.869518 4.296037 1.380892 2.489962 1.443503 0.000000 7.978483 7.427932 6.727730 7.787017 5.236023 6.431505 5.051495 3.851371 4.390192 2.546361 2.990822 4.298010 1.429990 2.457074 3.779699 0.000000 9.304007 8.343674 7.980077 8.228004 6.572624 6.653342 5.764755 4.323198 6.262818 3.823214 5.012334 3.762058 2.487086 1.429070 2.494897 2.822290 0.000000 9.354920 8.741067 8.093347 9.012030 6.600418 7.581781 6.296986 4.992826 5.791653 3.828418 4.392399 5.132083 2.470251 2.832194 4.275697 1.401773 2.437895 0.000000 9.959583 9.154791 8.654686 9.214162 7.184783 7.684562 6.605707 5.191405 6.609693 4.338638 5.246091 4.922698 2.870561 2.460287 3.778161 2.453460 1.399125 1.424435 0.000000 2.130329 1.100041 2.187277 2.182833 2.578641 2.637978 2.738967 3.940955 3.674418 4.741581 4.602041 4.811582 6.081077 6.640769 6.066304 7.119477 8.023431 8.399499 8.807392 0.000000 2.136082 2.197420 1.100704 2.625925 2.179774 3.017140 2.839871 4.143526 3.226438 4.793176 4.399809 5.202175 6.220392 6.935120 6.467551 7.171632 8.341359 8.515287 9.043060 3.128123 0.000000 3.543582 2.222581 3.445243 1.104261 4.112841 2.237359 3.570362 4.736749 5.501470 6.006042 6.292512 5.015378 7.227310 7.368067 6.353862 8.510730 8.723617 9.680799 9.782470 2.564221 3.693658 0.000000 3.096009 2.186581 2.676117 1.103330 3.604866 2.250906 3.323596 4.623594 4.989566 5.793841 5.913947 5.118878 7.103602 7.391961 6.487641 8.327883 8.785614 9.559635 9.770615 3.111658 2.392870 1.793704 0.000000 4.453586 2.957332 3.636064 2.205934 3.363816 1.106870 2.167948 2.773456 4.547962 4.153920 4.849625 2.754723 5.157837 5.110067 4.049353 6.518442 6.426971 7.569332 7.536607 2.850912 4.054653 2.338885 3.044977 0.000000 4.542860 3.268854 3.426019 2.213031 3.308958 1.107591 2.189118 2.891236 4.529887 4.263161 4.903158 2.935606 5.307788 5.294753 4.245171 6.660933 6.622483 7.732614 7.722679 3.702676 3.346829 2.783250 2.386961 1.768019 0.000000 3.726449 4.086674 2.921186 5.165950 2.170726 4.806615 3.464005 3.946138 1.094495 3.456984 2.173117 5.396219 4.696911 5.953522 6.213597 5.043988 7.180748 6.431071 7.390472 4.117265 3.464763 6.117533 5.512087 5.468524 5.421370 0.000000 5.872963 5.733058 4.777578 6.480779 3.419929 5.524888 3.955666 3.473173 2.149550 2.190598 1.093274 4.678952 2.760009 4.191087 4.952367 2.658022 5.156537 4.003283 5.092488 5.532005 5.281871 7.355155 6.954652 5.919922 5.979650 2.483085 0.000000 6.157555 4.805678 4.966659 4.095114 4.166890 2.549681 2.748859 2.202769 4.946923 3.482775 4.673529 1.093298 3.962709 3.446589 2.136898 5.390816 4.630697 6.191828 5.880403 4.730916 5.205736 4.393170 4.627462 2.179031 2.355386 6.023684 5.633979 0.000000 8.313529 7.061395 7.037709 6.526722 5.915369 4.947751 4.672666 3.467780 6.213415 3.966088 5.392633 2.153275 3.473709 2.188516 1.096622 4.643453 2.704174 4.892325 4.099337 6.836307 7.311715 6.819308 7.057698 4.528873 4.731435 7.291923 6.032762 2.464023 0.000000 7.720167 7.374440 6.547893 7.920999 5.093832 6.706667 5.212891 4.229993 4.013061 2.792588 2.673571 4.969363 2.193939 3.457749 4.676551 1.093827 3.915689 2.149123 3.433264 7.081577 7.012947 8.711793 8.438042 6.904823 7.022359 4.459256 1.976307 6.051979 5.616072 0.000000 9.976860 8.905488 8.656862 8.631860 7.312813 7.035758 6.354194 4.936852 7.152261 4.690124 5.968853 4.081833 3.471779 2.179423 2.704666 3.918691 1.096474 3.438215 2.170784 8.589999 8.984445 9.031797 9.180395 6.705009 6.911143 8.117360 6.198454 4.758477 2.449595 5.012155 0.000000 10.077980 9.576104 8.858344 9.943873 7.372661 8.560102 7.211885 5.968856 6.421470 4.709661 5.038174 6.203209 3.458109 3.927732 5.371235 2.165529 3.429077 1.095538 2.186030 9.223248 9.286704 10.642286 10.482870 8.581951 8.739254 6.923420 4.441153 7.271435 5.970433 2.465328 4.343432 0.000000 11.052383 10.234224 9.748889 10.263604 8.279957 8.718230 7.682275 6.259082 7.689979 5.433855 6.317029 5.893694 3.965739 3.455438 4.664016 3.442704 2.171259 2.188915 1.095218 9.870622 10.127791 10.802919 10.818671 8.528649 8.721313 8.446249 6.100622 6.797123 4.799016 4.329343 2.510468 2.516919 0.000000 1.0937828 0.2131937 0.1807206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 30289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.162226895612 -768.257560600023 -0.095333704411 -768.383824619364 -0.126264019341 -768.380031517568 0.003793101796 -768.393893062895 -0.013861545327 -768.394873752927 -0.000980690033 -768.394908611717 -0.000034858790 -768.394917238564 -0.000008626847 -768.395009282418 -0.000092043854 -768.395009222401 0.000000060017 -768.395009714433 -0.000000492031 -768.395009946434 -0.000000232001 -768.395009970929 -0.000000024495 -768.395009971473 -0.000000000544 -768.395009971557 -0.000000000084 -768.395009971554 0.000000000002 -768.395009971555 0.000000000000 -768.395009972 17 7.657216983774e+02 -4.383527625926e+03 1.550962650044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10324805e-01 -7.24327466e-01 1.78765961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.059961475 0.054500729 -0.023702247 0.020554834 -0.024582753 0.012116181 0.042325794 -0.020326057 0.010745088 -0.020129485 -0.026052640 0.009480418 0.000780841 0.003947784 -0.006010155 0.007686921 0.007806180 -0.006205126 -0.031792455 0.000478914 0.002328720 -0.014441865 0.009925157 0.001870210 0.020352679 0.014359629 0.000384963 -0.005447505 0.015176029 0.000220338 0.004091258 0.012550330 -0.000612278 0.021326031 -0.030818083 -0.001257943 0.007532257 0.013120735 -0.000379888 0.014871738 0.004433263 -0.000906521 -0.037657753 -0.025851691 0.002106506 -0.000697039 0.011343692 -0.000012866 0.017819127 -0.001176292 -0.000946167 -0.011695137 0.020973149 0.000447291 0.013145325 -0.021295597 -0.000521110 0.007980871 0.008647892 -0.008127136 -0.003962887 -0.008573808 0.006778752 -0.000616104 -0.010863848 -0.002615055 -0.003015441 0.000241297 0.003796192 0.004811182 -0.006292175 -0.001953584 0.000944953 -0.005536911 0.003902802 -0.003053192 0.004378465 -0.000396020 0.006556761 0.002521579 -0.000522475 -0.005436902 -0.002128739 0.000289134 0.004410468 -0.003434123 -0.000077206 -0.005360673 0.004233236 0.000205937 -0.001473346 -0.006158285 0.000145070 0.002813644 0.005754968 -0.000223264 0.006736576 -0.001302024 -0.000348560 0.059961475 0.014539662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.431687756776 -768.431701572197 -0.000013815421 -768.431697425622 0.000004146575 -768.431702276568 -0.000004850946 -768.431702408211 -0.000000131643 -768.431702413525 -0.000000005314 -768.431702414199 -0.000000000674 -768.431702414257 -0.000000000058 -768.431702414295 -0.000000000037 -768.431702414 9 7.645020387655e+02 -4.347824718126e+03 1.533858178072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13280 0.85884 0.98743 0.94872 1.03096 1.00357 1.24317 0.33700 0.32361 0.37985 1.17437 0.81400 0.74744 0.55689 0.80634 0.82749 0.93128 0.13353 0.02196 0.08044 1.17429 0.81397 0.73799 0.60406 0.82159 0.87969 0.89205 0.10857 0.15332 0.11974 1.17433 0.81416 0.72647 0.64101 0.83875 0.88071 0.92561 0.10930 0.11296 0.24062 1.17437 0.81382 0.75100 0.46049 0.88829 0.91896 0.78356 -0.11451 -0.19212 0.20539 1.17430 0.81416 0.71831 0.68254 0.83886 0.87871 0.92940 0.10475 0.18172 0.20003 1.17442 0.81376 0.74501 0.48476 0.89900 0.88960 0.76761 -0.05301 -0.02052 0.23592 1.17434 0.81375 0.74723 0.50640 0.91419 0.91176 0.78015 -0.14187 -0.17620 0.21870 1.17436 0.81399 0.74871 0.56662 0.92391 0.93786 0.75982 0.15097 0.18758 0.24463 1.17434 0.81373 0.74958 0.48068 0.90925 0.91863 0.77516 -0.13846 -0.17453 0.21655 1.17434 0.81398 0.74920 0.56319 0.93153 0.92947 0.76229 0.13457 0.10609 0.24573 1.17435 0.81395 0.74789 0.57159 0.93802 0.92183 0.76248 0.10745 0.13221 0.25898 1.17434 0.81373 0.74997 0.48518 0.91194 0.91844 0.77275 -0.08942 -0.11526 0.21898 1.17434 0.81381 0.75478 0.45112 0.92435 0.91534 0.77045 -0.11028 -0.34423 0.20664 1.17437 0.81394 0.75016 0.56959 0.93401 0.92689 0.75419 0.20328 0.13162 0.24917 1.17436 0.81399 0.75098 0.54680 0.92331 0.93475 0.76043 0.03552 0.16409 0.24669 1.17438 0.81399 0.75242 0.55779 0.91491 0.94196 0.75718 0.07374 0.20206 0.25188 1.17441 0.81410 0.75362 0.53780 0.92615 0.92653 0.75216 0.05352 0.07485 0.24639 1.17441 0.81413 0.75384 0.53887 0.94144 0.91263 0.75335 0.14654 -0.02903 0.24465 0.51485 0.25488 0.51267 0.24993 0.51520 0.25560 0.51373 0.25811 0.51261 0.25538 0.51060 0.24659 0.51479 0.23025 0.51922 0.25468 0.51954 0.23561 0.51591 0.24967 0.51943 0.25876 0.51645 0.24074 0.51603 0.25534 0.51595 0.25332 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245936 -0.093754 -0.305269 -0.463918 0.310755 -0.522788 0.063462 0.251561 -0.508441 0.275077 -0.410395 -0.428744 0.159338 0.443679 -0.507216 -0.350910 -0.440304 -0.259532 -0.250826 0.230274 0.237401 0.229203 0.228159 0.232012 0.242815 0.254959 0.226091 0.244846 0.234420 0.221812 0.242812 0.228631 0.230725 0.00000 1.01723663e+00 -9.04829582e-01 2.49157161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5856 -2.2998 0.6333 3.5179 -116.2766 -97.6944 -114.2947 11.8372 -4.2611 1.0777 -6.8547 11.7275 -4.8728 11.8372 -4.2611 1.0777 186.5160 6.8521 0.7938 23.6428 -53.4556 14.9229 -19.9262 -1.4649 1.7426 -6.2541 -6549.1122 -1225.2508 -177.4629 235.5371 -104.6410 -35.8918 4.9954 9.3503 0.5245 -1207.3058 -1115.2647 -274.3326 24.8413 -6.6139 -8.1080 0 -768.4317024 7.923E-9 8.856E-5 -5.0962988,8.7191115,-3.6228127,8.8006986,-3.1680302,0.8012115 C01 [X(C18H14O1)] 1.0172366 -0.9048296 0.2491572 @ -0.000083371 0.000020083 -0.000208264 -0.000081145 -0.000066201 0.000055159 0.000252937 0.000127967 0.000391027 0.000047168 0.000045360 0.000004256 -0.000069776 -0.000376472 -0.000291179 -0.000013226 0.000052334 -0.000027030 -0.000157841 0.000155716 0.000073267 -0.000029459 -0.000072802 0.000012654 0.000112551 0.000166491 0.000071333 0.000080074 0.000050227 -0.000013013 -0.000050727 0.000087417 0.000006620 -0.000025750 0.000001183 -0.000013929 -0.000027720 0.000123077 -0.000004464 0.000061790 -0.000204296 -0.000004996 -0.000008315 0.000005190 0.000006213 -0.000024008 0.000021939 0.000001832 0.000038077 0.000025796 -0.000002043 0.000010931 0.000027941 -0.000002344 0.000029491 -0.000014146 0.000001259 0.000069452 0.000081579 0.000000949 -0.000072471 -0.000024235 -0.000030821 -0.000051557 -0.000118479 0.000019368 -0.000042429 -0.000012794 0.000002485 0.000021934 -0.000028139 -0.000026895 0.000016917 -0.000023752 -0.000001556 -0.000014181 0.000016398 -0.000010814 0.000009506 0.000003898 0.000006226 -0.000002796 -0.000024059 -0.000006338 -0.000011804 -0.000030471 -0.000001522 -0.000008325 0.000002920 -0.000004277 0.000001220 -0.000022456 -0.000000157 -0.000000262 0.000032574 0.000000353 0.000023118 -0.000029789 -0.000003360 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000051531 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C18H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23596.inp" -scrdir="/scratch/" chk=000051531-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051531 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000382 0.000089 0.021560 0.004991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.500267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.0327921649 218 512 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527458 0.000000 1.535903 1.483350 0.000000 2.847136 1.513122 2.441942 0.000000 2.835966 2.415615 1.497846 3.151462 0.000000 3.765937 2.376283 2.759939 1.606208 2.637092 0.000000 3.693464 2.670908 2.372180 2.744000 1.429848 1.569770 0.000000 5.062570 4.067754 3.726105 4.048004 2.463995 2.592747 1.441690 0.000000 3.757114 3.691123 2.640068 4.562558 1.414805 3.938365 2.482250 2.851778 0.000000 5.639887 4.948014 4.325269 5.245267 2.846689 3.933525 2.506276 1.449512 2.462442 0.000000 5.072813 4.766030 3.875924 5.421781 2.437509 4.431824 2.862610 2.476245 1.399475 1.426938 0.000000 6.170877 4.961966 4.885511 4.554504 3.806441 2.954506 2.520962 1.450594 4.301800 2.492546 3.792503 0.000000 7.099888 6.357819 5.790645 6.547641 4.315131 5.114222 3.844548 2.523203 3.810239 1.468464 2.526010 2.869515 0.000000 7.890524 6.924143 6.562066 6.829376 5.172993 5.268476 4.335831 2.894214 4.974728 2.512422 3.827197 2.462900 1.441410 0.000000 7.454571 6.294249 6.148288 5.932616 4.936807 4.333846 3.787828 2.472900 5.142257 2.869518 4.296037 1.380892 2.489962 1.443503 0.000000 7.978484 7.427933 6.727730 7.787018 5.236023 6.431506 5.051495 3.851371 4.390192 2.546361 2.990822 4.298010 1.429990 2.457074 3.779699 0.000000 9.304007 8.343674 7.980076 8.228004 6.572623 6.653342 5.764754 4.323198 6.262818 3.823214 5.012334 3.762057 2.487086 1.429070 2.494897 2.822290 0.000000 9.354920 8.741067 8.093346 9.012030 6.600417 7.581781 6.296986 4.992826 5.791652 3.828417 4.392398 5.132082 2.470251 2.832194 4.275697 1.401772 2.437895 0.000000 9.959584 9.154792 8.654686 9.214162 7.184783 7.684563 6.605708 5.191406 6.609693 4.338638 5.246092 4.922698 2.870562 2.460287 3.778161 2.453460 1.399126 1.424436 0.000000 2.130329 1.100041 2.187277 2.182833 2.578641 2.637978 2.738968 3.940955 3.674419 4.741581 4.602041 4.811582 6.081077 6.640769 6.066305 7.119478 8.023431 8.399499 8.807393 0.000000 2.136083 2.197421 1.100705 2.625926 2.179775 3.017140 2.839872 4.143526 3.226439 4.793176 4.399808 5.202175 6.220392 6.935119 6.467551 7.171633 8.341359 8.515287 9.043061 3.128124 0.000000 3.543582 2.222581 3.445242 1.104261 4.112841 2.237358 3.570362 4.736748 5.501470 6.006042 6.292511 5.015378 7.227310 7.368067 6.353862 8.510730 8.723617 9.680798 9.782470 2.564221 3.693658 0.000000 3.096009 2.186581 2.676117 1.103330 3.604867 2.250906 3.323596 4.623594 4.989566 5.793842 5.913947 5.118879 7.103602 7.391960 6.487641 8.327883 8.785614 9.559635 9.770616 3.111658 2.392870 1.793704 0.000000 4.453586 2.957333 3.636064 2.205935 3.363816 1.106871 2.167948 2.773456 4.547963 4.153921 4.849625 2.754723 5.157837 5.110067 4.049353 6.518442 6.426971 7.569332 7.536607 2.850912 4.054654 2.338884 3.044978 0.000000 4.542860 3.268854 3.426018 2.213032 3.308958 1.107592 2.189117 2.891236 4.529887 4.263161 4.903157 2.935606 5.307787 5.294752 4.245171 6.660933 6.622482 7.732614 7.722679 3.702676 3.346829 2.783250 2.386962 1.768020 0.000000 3.726449 4.086675 2.921186 5.165950 2.170726 4.806616 3.464006 3.946138 1.094495 3.456984 2.173117 5.396219 4.696911 5.953522 6.213597 5.043988 7.180748 6.431071 7.390473 4.117266 3.464763 6.117533 5.512087 5.468525 5.421370 0.000000 5.872963 5.733058 4.777577 6.480779 3.419929 5.524888 3.955666 3.473173 2.149549 2.190598 1.093275 4.678952 2.760008 4.191087 4.952367 2.658023 5.156537 4.003283 5.092489 5.532005 5.281871 7.355155 6.954652 5.919922 5.979649 2.483085 0.000000 6.157556 4.805679 4.966659 4.095114 4.166890 2.549682 2.748859 2.202769 4.946923 3.482776 4.673530 1.093298 3.962710 3.446588 2.136898 5.390816 4.630697 6.191828 5.880403 4.730917 5.205737 4.393170 4.627463 2.179031 2.355386 6.023685 5.633979 0.000000 8.313529 7.061396 7.037709 6.526722 5.915369 4.947751 4.672665 3.467780 6.213415 3.966089 5.392633 2.153275 3.473709 2.188517 1.096622 4.643454 2.704174 4.892325 4.099337 6.836307 7.311715 6.819308 7.057698 4.528873 4.731435 7.291923 6.032763 2.464023 0.000000 7.720167 7.374441 6.547893 7.920999 5.093831 6.706667 5.212891 4.229993 4.013061 2.792588 2.673571 4.969363 2.193938 3.457749 4.676551 1.093827 3.915690 2.149123 3.433264 7.081577 7.012947 8.711792 8.438042 6.904823 7.022358 4.459256 1.976307 6.051979 5.616072 0.000000 9.976860 8.905489 8.656862 8.631860 7.312813 7.035758 6.354194 4.936852 7.152261 4.690123 5.968853 4.081833 3.471779 2.179423 2.704666 3.918690 1.096473 3.438215 2.170784 8.590000 8.984445 9.031797 9.180395 6.705009 6.911143 8.117360 6.198454 4.758477 2.449595 5.012154 0.000000 10.077980 9.576104 8.858344 9.943873 7.372660 8.560102 7.211885 5.968855 6.421469 4.709660 5.038174 6.203209 3.458109 3.927731 5.371235 2.165528 3.429077 1.095538 2.186030 9.223248 9.286704 10.642286 10.482870 8.581951 8.739254 6.923420 4.441153 7.271435 5.970433 2.465328 4.343431 0.000000 11.052383 10.234224 9.748889 10.263604 8.279957 8.718230 7.682275 6.259082 7.689978 5.433855 6.317029 5.893693 3.965739 3.455438 4.664016 3.442704 2.171259 2.188916 1.095217 9.870623 10.127791 10.802918 10.818671 8.528649 8.721313 8.446249 6.100623 6.797123 4.799015 4.329343 2.510467 2.516919 0.000000 C18H14O 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 0 232.1919999999999 AuxInfo=1/0/N:19,18,17,16,15,12,11,9,6,4,14,13,10,8,7,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:33OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5s6;s7;s5;s8;s9s10;s8;s10;s13;s12s14;s13;s14;s16;s17s18;s2;s3;s4;s4;s6;s6;s9;s11;s12;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0937828 0.2131937 0.1807206 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 30289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -768.224405952316 -768.306409735647 -0.082003783331 -768.405404657286 -0.098994921639 -768.157999077360 0.247405579926 -768.400489938655 -0.242490861295 -768.431566815802 -0.031076877147 -768.431643963477 -0.000077147675 -768.431664209945 -0.000020246467 -768.431708993438 -0.000044783494 -768.431707536051 0.000001457387 -768.431709774636 -0.000002238585 -768.431709815202 -0.000000040566 -768.431709871900 -0.000000056697 -768.431709876917 -0.000000005017 -768.431709877011 -0.000000000095 -768.431709877108 -0.000000000096 -768.431709877096 0.000000000012 -768.431709877 17 7.645019915485e+02 -4.347824549589e+03 1.533858055999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 9.12D+02 1.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 1.57D+02 1.64D+00. 99 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 9.17D-01 6.88D-02. 99 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 6.69D-04 2.49D-03. 75 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.13D-07 2.52D-05. 10 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.14D-11 2.05D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 4.63D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.155 1.615 200.948 4.576 1.641 91.196 631.618 22.976 456.671 11.841 5.807 153.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2567.600S 2017-05-15T21:42:37.000+02:00 -18.77647 -9.94766 -9.94567 -9.92977 -9.92509 -9.92500 -9.92456 -9.92450 -9.92336 -9.92135 -9.91953 -9.91281 -9.91239 -9.91178 -9.91149 -9.91116 -9.91113 -9.91097 -9.91029 -0.94969 -0.80970 -0.78420 -0.74652 -0.73783 -0.70489 -0.69248 -0.67077 -0.65610 -0.63167 -0.58400 -0.57256 -0.56669 -0.53997 -0.53830 -0.51105 -0.48217 -0.46967 -0.45361 -0.44256 -0.43016 -0.41979 -0.41031 -0.39871 -0.39493 -0.38893 -0.37969 -0.37137 -0.36457 -0.36208 -0.35851 -0.35067 -0.33388 -0.32902 -0.32341 -0.31550 -0.30645 -0.29779 -0.28713 -0.28534 -0.25737 -0.24044 -0.23251 -0.21667 -0.20285 -0.19694 -0.07849 -0.07059 -0.03658 -0.01383 0.00748 0.01635 0.03150 0.07466 0.07844 0.08188 0.09111 0.10418 0.10590 0.11604 0.12489 0.12839 0.13188 0.13548 0.14426 0.14619 0.15127 0.16110 0.16778 0.17559 0.18621 0.19643 0.20859 0.21658 0.22146 0.22693 0.22949 0.23662 0.23694 0.24653 0.25199 0.25969 0.26950 0.27218 0.28182 0.28881 0.29118 0.29653 0.30657 0.30955 0.31718 0.32339 0.32555 0.33373 0.33744 0.33917 0.34632 0.35335 0.35833 0.36332 0.36724 0.37178 0.37686 0.37987 0.38657 0.39345 0.39438 0.39955 0.40510 0.40990 0.41564 0.41884 0.42818 0.43318 0.44182 0.45470 0.46956 0.47425 0.48020 0.49538 0.49680 0.50756 0.52146 0.52921 0.54537 0.55656 0.56688 0.57567 0.59171 0.59882 0.60220 0.61538 0.62426 0.64430 0.65644 0.66738 0.67939 0.70289 0.71394 0.75724 0.76303 0.79337 0.83249 0.83870 0.85097 0.86478 0.88658 0.90646 0.92289 0.93423 0.94600 0.96002 0.97002 0.97090 0.98358 1.00121 1.01275 1.01827 1.02583 1.03451 1.07824 1.11144 1.12528 1.14215 1.16317 1.17198 1.18906 1.20626 1.23390 1.23670 1.26099 1.27594 1.30110 1.35946 1.36295 1.42332 1.45250 1.48340 1.51968 1.67412 22.26283 22.45354 22.50546 22.51169 22.56792 22.58856 22.60335 22.61503 22.62626 22.65149 22.66275 22.68085 22.69180 22.74691 22.75442 22.77474 22.78104 22.82049 41.51209 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 O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.245931 -0.093757 -0.305285 -0.463920 0.310816 -0.522743 0.063340 0.251614 -0.508451 0.274981 -0.410342 -0.428769 0.159299 0.443760 -0.507223 -0.350906 -0.440313 -0.259525 -0.250822 0.230279 0.237419 0.229206 0.228164 0.232006 0.242807 0.254960 0.226087 0.244843 0.234421 0.221819 0.242814 0.228630 0.230724 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 O C C C C C C C C C C C C C C C C C C -0.245931 0.136522 -0.067866 -0.006551 0.310816 -0.047929 0.063340 0.251614 -0.253491 0.274981 -0.184255 -0.183926 0.159299 0.443760 -0.272802 -0.129088 -0.197499 -0.030895 -0.020098 0.00000 1.00176779e+00 9.22582445e-01 -2.46914934e-01 3.30154734e+02 1.61450105e+00 2.00947938e+02 4.57636002e+00 1.64123441e+00 9.11964089e+01 -10.4531 -4.0842 -0.0006 -0.0005 -0.0001 4.5399 46.9198 71.8041 111.5903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9104 71.7798 111.5852 125.8479 158.8577 192.4262 232.5566 258.0414 272.3455 303.3136 384.5752 401.0468 411.1127 427.3916 457.2079 468.3621 494.7319 503.4287 528.0189 551.0553 564.1879 579.0561 628.3050 660.0602 690.9970 721.3516 757.7034 759.0878 783.3922 790.1426 802.9273 807.9758 830.0288 847.2705 859.0738 860.0646 888.0474 924.2262 937.3273 954.1768 966.4054 980.6942 982.4209 993.0785 1028.2677 1032.4957 1051.0546 1070.0440 1102.5906 1126.7014 1159.7410 1171.7285 1173.3325 1180.5920 1197.4880 1234.8973 1242.7027 1246.7537 1266.9630 1269.2631 1289.5393 1295.4393 1318.5403 1341.7176 1362.1116 1371.9808 1403.7609 1410.1261 1417.8237 1429.2530 1449.7820 1459.4256 1482.3331 1498.4760 1540.0115 1573.1164 1589.3263 1616.2542 1627.8436 2980.2911 3014.8015 3029.8905 3058.1220 3069.1410 3093.0349 3122.8801 3125.5832 3134.0172 3142.8173 3152.1951 3164.3296 3167.0707 3170.7783 4.8338 4.2876 2.6272 4.0841 5.0763 3.0464 3.7561 5.1700 5.4433 5.9361 2.8220 3.1933 4.6684 5.1810 4.1893 3.0660 5.4770 5.0454 4.0417 6.4549 3.0078 4.5440 3.9395 5.5388 4.2716 3.3090 1.3213 3.1743 4.6007 2.8706 2.8973 2.2545 2.5070 1.7856 2.5280 3.5769 1.8997 4.5359 1.7879 1.3972 1.3581 2.0711 1.8500 1.3641 2.2720 2.8959 2.8507 1.6085 1.3498 2.0649 1.4350 1.3573 1.2456 1.1511 1.2305 2.0189 1.8931 1.9668 1.6394 1.3921 1.5475 1.7610 1.7706 1.2949 3.3736 3.0816 3.6977 2.8239 2.4887 2.6512 1.8661 1.4001 1.1128 3.1465 4.8290 6.1761 7.1962 6.2720 6.6847 1.0595 1.0599 1.1020 1.0869 1.0920 1.1006 1.0869 1.0880 1.0884 1.0885 1.0938 1.0996 1.0942 1.0954 0.0063 0.0130 0.0193 0.0381 0.0755 0.0665 0.1197 0.2028 0.2379 0.3218 0.2459 0.3026 0.4649 0.5576 0.5160 0.3963 0.7898 0.7534 0.6639 1.1549 0.5641 0.8977 0.9163 1.4218 1.2017 1.0145 0.4470 1.0776 1.6635 1.0559 1.1005 0.8672 1.0176 0.7552 1.0992 1.5589 0.8827 2.2828 0.9255 0.7495 0.7473 1.1736 1.0520 0.7926 1.4154 1.8189 1.8555 1.0851 0.9668 1.5445 1.1371 1.0980 1.0103 0.9453 1.0396 1.8139 1.7225 1.8012 1.5505 1.3214 1.5161 1.7412 1.8137 1.3735 3.6878 3.4176 4.2930 3.3084 2.9475 3.1909 2.3110 1.7570 1.4407 4.1628 6.7477 9.0051 10.7098 9.6532 10.4366 5.5443 5.6761 5.9607 5.9887 6.0604 6.2038 6.2450 6.2627 6.2986 6.3347 6.4033 6.4871 6.4665 6.4887 0.2023 1.1592 1.6646 2.6433 0.6678 0.1248 5.6456 4.4728 1.5279 4.3922 2.6734 5.8511 1.4401 7.1740 2.7011 5.2600 0.2293 1.9975 1.4785 0.5137 2.6177 0.0358 0.7388 0.6113 8.2560 7.2231 37.2354 25.3519 33.7260 31.2364 4.0012 20.7447 69.4809 18.3400 5.5586 1.6620 8.6841 0.2936 7.8624 1.8301 1.6549 10.7707 7.5756 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