Gaussian 09 GINC-KIMIK2024 CBGUSER 000231485 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7720.inp" -scrdir="/scratch/" chk=000231485.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231485 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 10 8 10 5 5 6 7 8 9 19 20 21 22 12 23 24 11 25 13 26 27 28 29 30 14 15 16 31 17 32 18 33 18 34 35 1.4315 1.4337 1.4324 1.4393 1.2161 1.2154 1.547 1.5477 1.5434 1.5447 1.1135 1.1039 1.1041 1.1128 1.5231 1.1131 1.1098 1.5277 1.1076 1.5072 1.1158 1.1103 1.0999 1.0963 1.0983 1.4037 1.4022 1.3956 1.0935 1.3986 1.0868 1.3997 1.0892 1.3975 1.0882 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 3 3 4 5 5 5 7 7 8 1 1 1 6 6 19 2 2 2 6 6 21 6 6 6 12 12 23 1 1 1 2 2 11 10 10 10 13 13 26 9 9 9 28 28 29 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 4 6 6 7 8 9 8 9 9 6 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 2 11 25 11 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 114.6029 115.1824 125.4924 116.6407 117.7618 108.9423 110.2813 106.4538 109.5259 109.978 111.5898 111.6715 101.8836 109.6061 112.1362 111.0637 110.1208 112.1955 109.3425 101.8143 110.774 112.0705 110.3063 113.8781 109.1175 109.0239 109.6365 109.4882 105.3447 108.584 107.5468 110.0544 106.0629 109.5083 114.8573 114.6065 108.0897 108.4993 108.4206 110.5874 106.2858 112.51 112.4314 110.8522 107.0075 106.6799 107.0125 120.2925 119.8843 119.8034 120.0067 119.5712 120.413 119.8772 120.4631 119.6581 120.217 119.7601 120.0221 120.2942 119.7299 119.9755 119.8006 120.042 120.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 10 10 10 8 8 8 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 23 23 23 24 24 24 1 1 1 2 2 2 25 25 25 10 10 26 26 27 27 11 11 15 15 11 11 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 10 10 10 8 8 8 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 2 11 25 6 21 22 1 11 25 7 8 9 7 8 9 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 12 23 24 12 23 24 12 23 24 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -55.7952 -175.661 67.7153 59.3615 173.7218 -60.4925 53.2995 -70.0128 173.2958 -58.0706 -173.3988 62.1233 -39.3916 -159.6269 79.1636 144.1282 23.8929 -97.3167 -74.1725 39.4599 163.1457 46.5277 160.1602 -76.154 169.5066 -76.861 46.8248 74.5223 -162.973 -39.3086 -45.3611 77.1435 -159.1921 -167.3796 -44.8749 78.7895 66.5826 -56.2647 -170.8323 -175.5444 61.6084 -52.9592 -53.7868 -176.6341 68.7983 -51.4635 69.4414 -170.8256 71.0995 -167.9956 -48.2626 -173.7936 -52.8887 66.8443 -40.8244 -161.8367 83.3049 75.2075 -45.8049 -160.6633 -163.7024 75.2852 -39.5732 -53.3824 128.2357 67.4478 -110.9341 -176.3947 5.2235 -178.4743 2.6146 -0.0911 -179.0022 178.2492 -2.222 -0.1406 179.3881 0.3292 -179.3453 179.2311 -0.4434 0.1356 179.8906 -179.397 0.3581 -0.3343 -179.9968 179.3394 -0.3231 0.1012 179.7634 -179.6532 0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 51789 LenC2= 9307 LenP2D= 30555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.22D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00260 0.00354 0.00443 0.00519 0.00675 0.01150 0.01528 0.01905 0.02071 0.02085 0.02098 0.02103 0.02109 0.02114 0.02117 0.02124 0.03297 0.03651 0.03784 0.04117 0.04767 0.04851 0.05393 0.05482 0.05535 0.05682 0.05715 0.05956 0.06027 0.06346 0.06512 0.07545 0.08756 0.09653 0.09810 0.10347 0.11512 0.11648 0.12065 0.12453 0.13116 0.13164 0.15615 0.15919 0.15964 0.16000 0.16000 0.16000 0.16005 0.16009 0.16043 0.16300 0.20095 0.20774 0.21985 0.21998 0.22339 0.23225 0.23894 0.25116 0.26062 0.27011 0.27307 0.28036 0.28265 0.28898 0.30234 0.31310 0.32041 0.32269 0.32299 0.32437 0.32563 0.32630 0.32859 0.33217 0.33244 0.33726 0.33877 0.34063 0.34211 0.34912 0.35034 0.35135 0.35184 0.36593 0.37850 0.38349 0.38941 0.41055 0.41640 0.42174 0.45470 0.45796 0.45897 0.47067 0.76008 0.94109 RFO step: Lambda=-1.15523894D-06. 1 2 3 0.00181759 0.00000237 0.00000000 0.00000206 0.00000093 0.00000093 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 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 2.76845 2.75966 2.77398 2.77413 2.42871 2.42239 2.95705 2.92849 2.91700 2.93949 2.07809 2.10366 2.10375 2.07526 2.91765 2.09094 2.09302 2.89113 2.11599 2.88303 2.09258 2.08850 2.08650 2.08711 2.08655 2.68267 2.67829 2.66815 2.06760 2.67184 2.07378 2.67316 2.07118 2.67026 2.07140 2.07115 1.93792 1.94724 2.17598 2.03083 2.07426 1.88928 1.91647 1.85359 1.91368 1.92018 1.96835 1.95914 1.84957 1.92586 1.93270 1.87701 1.92010 1.96242 1.92193 1.83764 1.87543 1.94991 1.91688 2.01253 1.88033 1.87070 1.91556 1.91203 1.86685 1.93567 1.90662 1.89430 1.90241 1.88031 1.94475 2.02593 1.85247 1.86918 1.93066 1.90900 1.86943 1.95229 1.95742 1.91359 1.88393 1.87728 1.87600 2.12442 2.08768 2.07070 2.10282 2.08316 2.09704 2.11109 2.08427 2.08781 2.10267 2.08706 2.09345 2.09441 2.09177 2.09699 2.08466 2.09970 2.09882 -0.98186 -3.09366 1.11146 1.06433 -3.12163 -0.99799 0.95068 -1.14010 3.07772 -1.05004 3.13341 1.02075 -0.80821 -2.89684 1.25319 2.39986 0.31123 -1.82192 -1.22901 0.83424 2.93266 0.86137 2.92462 -1.26014 3.03574 -1.18419 0.91424 1.22907 -2.93655 -0.83285 -0.84460 1.27297 -2.90651 -2.99074 -0.87317 1.23053 1.05314 -1.09256 -3.09626 3.09397 0.94827 -1.05543 -1.04670 3.09078 1.08708 -1.03696 1.08264 -3.11793 1.08990 -3.07369 -0.99107 3.13474 -1.02885 1.05377 -0.88165 -3.03453 1.25602 1.23588 -0.91699 -2.90964 -2.97451 1.15580 -0.83684 -1.02558 2.14626 1.08597 -2.02536 3.14104 0.02970 -3.11372 0.04739 -0.00210 -3.12417 3.10991 -0.03866 -0.00235 3.13226 0.00600 -3.13154 3.12791 -0.00963 0.00295 3.13973 -3.13165 0.00514 -0.00538 3.14092 3.13215 -0.00473 0.00093 3.13782 -3.13584 0.00104 -0.00007 0.00000 -0.00001 -0.00014 0.00031 0.00020 0.00012 -0.00008 -0.00004 0.00021 -0.00002 0.00001 -0.00001 0.00000 0.00007 0.00002 -0.00002 0.00019 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00005 0.00004 -0.00006 0.00027 -0.00021 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00000 0.00007 0.00001 -0.00009 0.00003 0.00012 -0.00002 -0.00008 -0.00004 0.00001 0.00000 -0.00003 0.00007 -0.00006 -0.00005 0.00003 0.00003 -0.00007 0.00000 0.00007 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00015 0.00015 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00006 0.00002 -0.00003 -0.00007 -0.00002 0.00001 0.00001 -0.00007 0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00002 0.00002 0.00001 0.00005 0.00003 0.00001 0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00005 0.00010 -0.00009 0.00008 0.00051 0.00004 -0.00003 0.00002 -0.00009 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00025 0.00004 -0.00006 0.00000 -0.00001 0.00003 0.00006 0.00005 0.00001 0.00006 0.00004 0.00008 0.00006 0.00005 0.00010 0.00003 0.00007 0.00004 0.00003 -0.00003 -0.00007 -0.00004 0.00046 -0.00041 0.00030 -0.00044 -0.00018 0.00023 0.00028 -0.00019 -0.00005 0.00005 0.00011 0.00000 -0.00003 -0.00008 0.00011 0.00026 0.00006 -0.00007 -0.00027 -0.00008 0.00002 0.00006 -0.00013 0.00011 0.00003 -0.00011 0.00038 0.00001 0.00008 -0.00031 0.00021 -0.00037 -0.00017 -0.00024 0.00020 -0.00004 0.00021 0.00005 0.00000 -0.00010 0.00004 -0.00004 0.00006 0.00004 -0.00009 0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 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0.00014 0.00003 0.00001 0.00030 0.00027 -0.00008 -0.00012 0.00012 0.00008 0.00004 0.00008 0.00007 0.00011 2.76832 2.75980 2.77392 2.77375 2.42904 2.42252 2.95732 2.92825 2.91695 2.94018 2.07806 2.10368 2.10371 2.07522 2.91785 2.09101 2.09296 2.89169 2.11609 2.88292 2.09254 2.08840 2.08650 2.08712 2.08656 2.68264 2.67830 2.66819 2.06778 2.67191 2.07383 2.67321 2.07122 2.67035 2.07142 2.07119 1.93848 1.94754 2.17570 2.03158 2.07376 1.88968 1.91612 1.85355 1.91403 1.92029 1.96790 1.95949 1.84954 1.92611 1.93206 1.87699 1.92018 1.96235 1.92203 1.83812 1.87549 1.94910 1.91715 2.01304 1.88038 1.87023 1.91536 1.91238 1.86655 1.93595 1.90673 1.89382 1.90201 1.88069 1.94487 2.02560 1.85202 1.87004 1.93002 1.90957 1.86946 1.95208 1.95759 1.91353 1.88376 1.87760 1.87597 2.12384 2.08828 2.07069 2.10294 2.08302 2.09707 2.11104 2.08427 2.08785 2.10256 2.08717 2.09346 2.09444 2.09177 2.09696 2.08468 2.09963 2.09886 -0.98030 -3.09151 1.11339 1.06302 -3.12319 -0.99963 0.95060 -1.14028 3.07690 -1.04950 3.13389 1.02110 -0.81224 -2.90134 1.24947 2.39634 0.30725 -1.82513 -1.23005 0.83297 2.93111 0.86036 2.92337 -1.26167 3.03448 -1.18569 0.91245 1.22993 -2.93556 -0.83199 -0.84424 1.27346 -2.90615 -2.99046 -0.87277 1.23081 1.05443 -1.09139 -3.09454 3.09577 0.94995 -1.05320 -1.04468 3.09268 1.08953 -1.03734 1.08201 -3.11853 1.08980 -3.07404 -0.99139 3.13435 -1.02949 1.05316 -0.88140 -3.03287 1.25746 1.23629 -0.91517 -2.90803 -2.97381 1.15790 -0.83495 -1.02594 2.14518 1.08426 -2.02781 3.13932 0.02726 -3.11442 0.04639 -0.00207 -3.12444 3.11054 -0.03830 -0.00242 3.13192 0.00604 -3.13170 3.12825 -0.00949 0.00298 3.13974 -3.13135 0.00541 -0.00545 3.14080 3.13227 -0.00465 0.00097 3.13790 -3.13577 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000055 0.009571 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658335e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 10 8 10 5 5 6 7 8 9 19 20 21 22 12 23 24 11 25 13 26 27 28 29 30 14 15 16 31 17 32 18 33 18 34 35 1.465 1.4603 1.4679 1.468 1.2852 1.2819 1.5648 1.5497 1.5436 1.5555 1.0997 1.1132 1.1133 1.0982 1.544 1.1065 1.1076 1.5299 1.1197 1.5256 1.1073 1.1052 1.1041 1.1045 1.1042 1.4196 1.4173 1.4119 1.0941 1.4139 1.0974 1.4146 1.096 1.413 1.0961 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 3 3 4 5 5 5 7 7 8 1 1 1 6 6 19 2 2 2 6 6 21 6 6 6 12 12 23 1 1 1 2 2 11 10 10 10 13 13 26 9 9 9 28 28 29 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 10 4 6 6 7 8 9 8 9 9 6 19 20 19 20 20 6 21 22 21 22 22 12 23 24 23 24 24 2 11 25 11 25 25 13 26 27 26 27 27 28 29 30 29 30 30 14 15 15 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 111.0347 111.5687 124.6745 116.358 118.8465 108.2475 109.8058 106.2031 109.6457 110.0183 112.7782 112.2502 105.9726 110.3438 110.7354 107.5449 110.0135 112.4382 110.1184 105.2892 107.4542 111.7218 109.8294 115.3094 107.7347 107.1832 109.7537 109.5512 106.9627 110.9056 109.2411 108.5357 108.9998 107.7336 111.4259 116.0773 106.139 107.096 110.6187 109.3774 107.1106 111.8582 112.1517 109.6405 107.9411 107.5604 107.4871 121.7205 119.615 118.6424 120.4826 119.3565 120.1514 120.9567 119.4196 119.6225 120.4741 119.5795 119.946 120.001 119.8497 120.1487 119.4423 120.3037 120.2535 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 10 10 10 8 8 8 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 6 23 23 23 24 24 24 1 1 1 2 2 2 25 25 25 10 10 26 26 27 27 11 11 15 15 11 11 14 14 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 10 10 10 8 8 8 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 2 11 25 6 21 22 1 11 25 7 8 9 7 8 9 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 12 23 24 12 23 24 12 23 24 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 14 15 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -56.2564 -177.2537 63.6818 60.9814 -178.8562 -57.1807 54.4702 -65.3228 176.3402 -60.163 179.5312 58.4849 -46.3072 -165.9769 71.8026 137.5017 17.832 -104.3884 -70.4173 47.7982 168.0293 49.353 167.5684 -72.2004 173.9352 -67.8493 52.3818 70.4203 -168.2517 -47.7186 -48.392 72.936 -166.5309 -171.357 -50.029 70.5041 60.3407 -62.5989 -177.4026 177.2714 54.3317 -60.472 -59.9717 177.0886 62.2849 -59.4135 62.0304 -178.6441 62.4465 -176.1096 -56.7841 179.6071 -58.949 60.3765 -50.5148 -173.8655 71.9644 70.8109 -52.5399 -166.71 -170.4268 66.2225 -47.9477 -58.7617 122.9719 62.2217 -116.0448 179.9682 1.7017 -178.4032 2.7155 -0.1204 -179.0017 178.1849 -2.215 -0.1349 179.4652 0.3437 -179.4243 179.2162 -0.5518 0.1688 179.8935 -179.4305 0.2943 -0.3081 179.9617 179.459 -0.2711 0.0535 179.7838 -179.6704 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 234.14339999999987 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0.92021 0.92993 0.88232 0.21323 0.21889 0.14176 1.17437 0.81396 0.75938 0.36178 0.85977 0.88436 0.85236 -0.02025 -0.15228 -0.04467 1.17435 0.81397 0.75376 0.54667 0.88116 0.89709 0.85411 0.20166 0.02572 0.22322 1.17436 0.81403 0.75301 0.53362 0.86556 0.91345 0.85142 0.15605 0.19110 0.21052 1.17438 0.81410 0.75535 0.51461 0.85796 0.91787 0.84651 0.06122 0.13177 0.15993 1.17439 0.81413 0.75574 0.50390 0.87071 0.89988 0.85157 0.18851 -0.00680 0.17364 1.17438 0.81415 0.75495 0.52018 0.86623 0.91392 0.84247 0.13052 0.13282 0.10611 0.50373 0.22425 0.51432 0.28774 0.51457 0.27998 0.50490 0.22115 0.50822 0.25339 0.50996 0.27082 0.52031 0.27185 0.50286 0.26706 0.51091 0.27883 0.51055 0.24402 0.51542 0.25435 0.51184 0.25750 0.51264 0.20332 0.52181 0.24630 0.51953 0.24903 0.52067 0.25483 0.52050 0.25136 4.1062 -3.7047 -0.6783 5.5719 -90.6186 -104.8326 -109.1172 -5.7019 2.5464 2.3143 10.9042 -3.3098 -7.5944 -5.7019 2.5464 2.3143 29.1347 -17.1421 -20.1245 -24.2036 6.3581 -24.1985 -5.6430 -0.8665 -7.7816 -4.0281 -4183.1138 -1151.2916 -652.0380 -64.2332 -127.4476 -66.8275 -29.7304 -245.8615 -57.5413 -870.6572 -812.0126 -313.2960 -10.8494 -82.9616 -10.9215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.14339999999987 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411971 0.000000 3.441713 4.174326 0.000000 3.859238 3.139683 2.273661 0.000000 3.070369 3.099688 1.285217 1.281873 0.000000 2.503415 2.503452 2.426144 2.455064 1.564803 0.000000 1.465003 2.869020 2.831693 3.603401 2.523643 1.549692 0.000000 2.875071 1.467925 3.707819 2.754857 2.543267 1.543611 2.528390 0.000000 3.856048 3.881832 3.014163 3.343025 2.495327 1.555513 2.543922 2.581008 0.000000 1.460348 1.468007 4.424145 4.096994 3.667645 2.894608 2.411361 2.427802 4.282441 0.000000 2.438406 2.440923 5.444348 5.009477 4.779105 4.314033 3.756004 3.766200 5.770845 1.529922 0.000000 5.116157 4.552168 3.679092 3.368116 3.027311 2.618557 3.958417 3.146361 1.543953 5.333679 6.763681 0.000000 2.927134 3.119040 5.249640 4.826347 4.753139 4.786116 4.321019 4.459940 6.332415 2.592351 1.525633 7.236571 0.000000 3.529478 3.083840 4.924234 4.062669 4.335409 4.726394 4.686969 4.339176 6.264206 3.208716 2.572995 6.906744 1.419610 0.000000 3.686295 4.464783 5.965546 5.917037 5.727262 5.844520 5.122722 5.735417 7.357344 3.694733 2.544272 8.373676 1.417289 2.439850 0.000000 4.608807 4.402093 5.381450 4.631607 5.017261 5.733860 5.715264 5.532384 7.225561 4.544208 3.866954 7.785116 2.458126 1.411927 2.815343 0.000000 4.737027 5.464712 6.355658 6.327720 6.266340 6.692241 6.084659 6.689654 8.197953 4.905303 3.852952 9.117989 2.463596 2.825250 1.413878 2.441880 0.000000 5.130344 5.443548 6.091747 5.768869 5.956870 6.648059 6.347807 6.607557 8.142775 5.255355 4.374561 8.856240 2.849475 2.453651 2.448197 1.414577 1.413042 0.000000 2.059653 3.831010 2.439630 3.897961 2.667014 2.194896 1.099680 3.483248 2.858098 3.332656 4.497423 4.280748 4.815243 5.160115 5.398191 5.989708 6.203293 6.473526 0.000000 2.125890 3.314210 3.821223 4.511313 3.473203 2.163532 1.113209 2.842007 2.685967 2.707772 4.098611 4.167650 4.965050 5.497049 5.750073 6.628995 6.846666 7.238227 1.812859 0.000000 3.334938 2.125635 4.551339 3.815472 3.486261 2.157066 2.846271 1.113254 2.716081 2.734849 4.120345 3.335164 5.104699 5.190150 6.349006 6.467373 7.435033 7.490272 3.871959 2.709200 0.000000 3.828671 2.052064 3.979235 2.449067 2.709056 2.200795 3.488991 1.098180 2.938584 3.339074 4.492356 2.938479 5.007277 4.590371 6.346673 5.669956 7.171900 6.885738 4.329084 3.876145 1.809631 0.000000 4.106579 4.657535 2.719040 3.757255 2.708546 2.166212 2.704152 3.511880 1.106479 4.852907 6.293959 2.182397 6.730905 6.706800 7.602725 7.547454 8.360571 8.339010 2.570990 2.915817 3.718724 3.920554 0.000000 4.070576 4.107999 3.992020 4.285621 3.454541 2.159701 2.746762 2.810091 1.107578 4.338610 5.868331 2.180608 6.666460 6.777555 7.690031 7.863989 8.669034 8.750906 3.213206 2.419924 2.489434 3.327310 1.779356 0.000000 2.103822 2.100052 5.095546 4.858921 4.332601 3.203482 2.628474 2.644876 4.314439 1.119735 2.201377 5.425746 3.548416 4.275172 4.538224 5.633273 5.840588 6.305012 3.630617 2.437490 2.469109 3.640027 4.941713 4.081613 0.000000 3.365497 2.573791 6.205543 5.413943 5.374617 4.843252 4.526917 3.955918 6.248065 2.123375 1.107347 7.085964 2.177983 2.907219 3.249154 4.225231 4.470992 4.867226 5.386897 4.763984 4.196761 4.530818 6.913545 6.279453 2.524254 0.000000 2.751769 3.367225 6.052249 5.927515 5.530013 4.938780 4.074360 4.543909 6.308031 2.134534 1.105189 7.449144 2.160525 3.467847 2.599843 4.618528 4.012493 4.842249 4.722772 4.234503 4.730462 5.388202 6.740933 6.283180 2.419169 1.779831 0.000000 5.338752 4.774153 3.250874 2.817308 2.699475 2.902682 4.304790 3.527331 2.207320 5.652423 6.978447 1.104128 7.222670 6.714010 8.329459 7.422820 8.917054 8.509374 4.487899 4.758735 4.006386 3.146888 2.563497 3.112444 5.946006 7.339204 7.743409 0.000000 5.339474 4.284347 4.397866 3.541478 3.485141 2.926977 4.350297 2.872189 2.211231 5.251640 6.635067 1.104451 7.205544 6.833862 8.449225 7.794528 9.249340 8.960164 4.897710 4.480759 2.929955 2.424548 3.115392 2.543251 5.278959 6.785480 7.380742 1.786111 0.000000 5.999643 5.585114 4.446890 4.406541 4.000531 3.555196 4.721950 4.148611 2.179207 6.279144 7.749080 1.104152 8.274749 7.991436 9.378493 8.860866 10.135845 9.903114 4.929330 4.777708 4.158129 3.979524 2.493820 2.514422 6.262223 8.081616 8.370846 1.781543 1.780969 0.000000 3.579101 2.427026 4.705152 3.404033 3.878525 4.222743 4.507926 3.608213 5.706273 3.036980 2.780022 6.174871 2.176080 1.094125 3.431280 2.177737 3.919296 3.444501 5.117779 5.286878 4.493944 3.680595 6.281146 6.227238 4.050320 2.882086 3.839599 5.990331 5.986169 7.275445 0.000000 3.857079 4.945854 6.511088 6.675409 6.326524 6.238774 5.291094 6.171255 7.689656 3.901984 2.735802 8.836387 2.177371 3.435180 1.097395 3.912700 2.176504 3.439903 5.545091 5.751984 6.635162 6.910412 7.896551 7.895726 4.534746 3.471790 2.322505 8.899088 8.933879 9.791926 4.338953 0.000000 5.331818 4.835033 5.527319 4.512588 5.136262 6.045400 6.272237 5.822461 7.456236 5.253078 4.744230 7.812129 3.447142 2.173153 3.911327 1.096022 3.436443 2.179488 6.532113 7.234974 6.825773 5.758998 7.795087 8.186772 6.346572 4.995435 5.591016 7.325904 7.793981 8.884774 2.502549 5.008666 0.000000 5.527580 6.482283 7.136155 7.311495 7.174768 7.598683 6.862585 7.685028 9.071260 5.800697 4.721493 10.056302 3.452546 3.921361 2.177916 3.438168 1.096136 2.180377 6.878214 7.586389 8.397022 8.214670 9.153889 9.523758 6.669634 5.359688 4.682242 9.855692 10.240593 11.047607 5.015390 2.501884 4.346524 0.000000 6.120586 6.449883 6.714080 6.435816 6.688918 7.529060 7.274456 7.556986 8.982120 6.322510 5.470528 9.630545 3.945476 3.446905 3.443055 2.183311 2.181389 1.096003 7.308216 8.207834 8.483378 7.765928 9.118755 9.655840 7.383658 5.941748 5.915952 9.191429 9.771692 10.664940 4.350154 4.346495 2.514724 2.515767 0.000000 0.8273161 0.2557631 0.2319099 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 51789 LenC2= 9204 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.600826624550 -859.337291414612 0.263535209939 -857.835742869660 1.501548544951 -859.841212925117 -2.005470055457 -859.972483637449 -0.131270712332 -860.014449528602 -0.041965891152 -860.019685987601 -0.005236459000 -860.020134698455 -0.000448710854 -860.020541356429 -0.000406657973 -860.020597687678 -0.000056331249 -860.020614658290 -0.000016970612 -860.020624239758 -0.000009581468 -860.020778006726 -0.000153766969 -860.020778435083 -0.000000428357 -860.020778669436 -0.000000234353 -860.020778870030 -0.000000200594 -860.020778922402 -0.000000052372 -860.020778932220 -0.000000009818 -860.020778932547 -0.000000000327 -860.020778932620 -0.000000000073 -860.020778932606 0.000000000015 -860.020778933 21 8.570460486087e+02 -4.845970057549e+03 1.710599488948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61550579e+00 -1.45753058e+00 -2.66881166e-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 34 35 8 8 8 8 7 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 1 1 1 -0.020015449 -0.000839153 -0.013766028 -0.013927816 -0.005380677 0.017153351 -0.007388983 0.056866533 -0.075031683 -0.019274620 0.023604178 0.092057406 0.019402367 -0.065947780 -0.013828298 0.010032407 -0.018802157 -0.007481650 0.001138030 0.012366553 -0.010129136 0.004432062 0.008697108 0.012840817 0.005313198 0.002451934 -0.009739683 -0.007952688 0.005196492 0.002954029 -0.003605071 -0.019544728 0.000985059 0.006045241 0.005040403 0.007326553 0.004367388 -0.007902566 -0.000922039 0.006157382 0.002287187 0.007275931 -0.000408093 -0.001533379 -0.001118124 0.001819778 0.007670219 0.005515540 -0.008394777 0.000811569 -0.006652719 -0.005083360 0.008467949 -0.000345700 0.009625444 -0.003966171 0.006333930 0.007770130 -0.002144074 0.001341652 0.007352615 -0.001133108 -0.002494518 0.008085052 -0.002276543 -0.008489998 -0.003059745 -0.001767146 0.001902694 -0.003139446 0.000082393 0.001075115 0.001700573 -0.006395186 -0.001207498 0.005370636 -0.000258435 -0.004504826 0.000774790 0.002956988 0.001199804 -0.001555069 0.002797991 0.000524627 -0.000550088 -0.004492112 0.003388202 0.003928664 -0.000032053 -0.001620300 -0.001593108 -0.000431527 0.000276049 -0.000550778 -0.005690587 -0.003587812 0.000960666 0.003605328 0.002786678 -0.004341274 0.000647921 -0.003541667 -0.003436060 0.004986636 -0.000475761 0.092057406 0.016139852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.043290098996 -860.043627649808 -0.000337550811 -860.043599168305 0.000028481502 -860.043631721983 -0.000032553678 -860.043763738250 -0.000132016266 -860.043761020063 0.000002718186 -860.043764272465 -0.000003252401 -860.043764476462 -0.000000203997 -860.043764656417 -0.000000179955 -860.043764678057 -0.000000021640 -860.043764678610 -0.000000000553 -860.043764678666 -0.000000000057 -860.043764678688 -0.000000000021 -860.043764679 13 8.559940356872e+02 -4.776847777796e+03 1.676789554185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 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 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 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 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 V V V V V V V V V V V V V V V V V -18.808945 -18.807284 -18.785284 -18.785155 -14.208431 -10.009875 -9.987364 -9.971384 -9.971378 -9.935763 -9.908207 -9.907837 -9.905264 -9.893535 -9.892455 -9.892341 -9.890917 -9.885629 -1.116261 -0.992172 -0.963197 -0.928778 -0.798127 -0.764830 -0.718669 -0.691947 -0.659906 -0.657244 -0.643758 -0.628544 -0.592638 -0.562040 -0.532384 -0.519745 -0.511435 -0.489161 -0.479695 -0.469952 -0.455060 -0.449277 -0.443566 -0.424626 -0.412026 -0.407181 -0.400292 -0.394649 -0.389144 -0.377967 -0.369740 -0.357792 -0.356204 -0.349188 -0.343202 -0.337010 -0.329327 -0.308061 -0.300501 -0.288363 -0.286502 -0.280362 -0.274574 -0.256879 -0.245157 -0.237148 -0.231541 -0.210962 -0.205955 -0.128878 -0.024874 -0.022564 0.025424 0.034800 0.040432 0.064693 0.080860 0.089896 0.102190 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1.384137 1.394046 1.454149 1.517776 1.615380 1.710324 1.751197 1.828108 22.328550 22.423678 22.496126 22.559513 22.562615 22.570139 22.575986 22.628515 22.632498 22.645338 22.678731 22.695631 22.793213 31.290451 41.453588 41.522961 41.541108 41.555601 29.116428 29.116563 29.116681 29.116484 22.047563 15.960833 15.957525 15.956919 15.957337 15.957582 15.957120 15.955105 15.956018 15.955936 15.954920 15.956395 15.955889 15.954456 2.516023 2.313587 2.829728 2.690354 1.570212 1.491537 1.505898 1.560082 1.665140 1.759954 1.652469 1.853902 1.522679 1.629091 1.430903 1.743714 1.962393 1.452242 1.645967 1.585659 1.321711 2.272369 1.113419 1.319557 1.426400 1.317797 1.418975 1.361993 1.349835 1.354823 1.484212 1.203657 1.372310 1.320221 1.261890 1.331239 1.174024 1.476137 1.335519 1.934190 1.549027 1.718325 2.410779 2.335731 2.555878 2.172155 2.410627 1.143824 1.219104 2.800348 1.394578 1.393629 2.417841 2.077119 2.010780 1.307946 1.402029 1.642753 1.369740 1.739795 1.545884 1.465209 1.516259 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4.841781 5.282979 5.273552 5.300566 57.407893 57.413068 57.408657 57.406582 57.398973 57.405883 57.408225 57.388726 57.375006 57.400453 57.384636 57.395663 57.381926 80.070153 105.849890 105.843107 105.839840 105.845094 8.559940356872D+02 PT2725.900S Wed Jan 3 11:07:44 2018 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 O O O O N 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 H H H -0.207968 -0.234305 -0.176841 -0.186305 0.115111 0.314248 -0.405702 -0.420481 -0.435979 0.037615 -0.609043 -0.713075 0.511223 -0.371727 -0.463128 -0.233712 -0.225669 -0.255734 0.272020 0.197946 0.205453 0.273943 0.238383 0.219215 0.207845 0.230087 0.210259 0.245425 0.230233 0.230666 0.284038 0.231889 0.231435 0.224499 0.228137 0.00000 -10.00987 -9.98736 -9.97138 -9.97138 -9.93576 -9.90821 -9.90784 -9.90526 -9.89354 -9.89245 -9.89234 -9.89092 -9.88563 -1.11626 -0.99217 -0.96320 -0.92878 -0.79813 -0.76483 -0.71867 -0.69195 -0.65991 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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 H 1S 2S 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 34 H 1S 2S 35 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 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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|34 H 1S|2S|35 H 1S|2S 1.13242 0.85927 0.95003 0.91492 1.01710 1.22435 1.16459 0.24898 0.36051 0.34022 1.13242 0.85929 0.94817 0.91687 1.00802 1.29554 1.10338 0.24183 0.42621 0.30257 1.13276 0.85881 0.99120 0.93587 1.06695 1.18593 1.03368 0.37377 0.35327 0.27206 1.13276 0.85881 0.99194 0.93718 1.01930 1.31840 0.94848 0.34220 0.41766 0.22386 1.15975 0.83047 0.90534 0.61919 0.94648 1.00296 0.93278 0.27367 0.17973 0.03362 1.17448 0.81383 0.74469 0.49011 0.88877 0.72536 0.91348 -0.00846 -0.00916 -0.03490 1.17438 0.81405 0.74126 0.64324 0.72424 0.96163 0.91157 0.06637 0.19722 0.14313 1.17437 0.81407 0.74019 0.64727 0.72343 0.93403 0.94413 0.06807 0.17759 0.17814 1.17428 0.81423 0.72231 0.65394 0.82235 0.93104 0.90940 0.06306 0.18076 0.14002 1.17460 0.81398 0.76340 0.51947 0.93964 0.83910 0.69022 0.05567 0.10402 0.03759 1.17421 0.81411 0.72154 0.71601 0.84873 0.90313 0.94587 0.07772 0.17085 0.24189 1.17422 0.81437 0.72187 0.70296 0.91283 0.92207 0.87944 0.20641 0.21388 0.15265 1.17441 0.81401 0.75711 0.38609 0.84046 0.86271 0.87274 0.02229 -0.10807 -0.12388 1.17439 0.81402 0.75356 0.56215 0.86178 0.87318 0.87837 0.18094 0.06373 0.21466 1.17440 0.81405 0.75291 0.55031 0.84884 0.88870 0.87127 0.15538 0.19104 0.19333 1.17442 0.81414 0.75548 0.52354 0.84163 0.88955 0.87238 0.07702 0.13692 0.13817 1.17442 0.81415 0.75530 0.51728 0.85412 0.87469 0.87498 0.18389 0.03221 0.14365 1.17442 0.81417 0.75495 0.53337 0.85232 0.88937 0.86083 0.15695 0.14874 0.06292 0.50944 0.21473 0.51012 0.30390 0.51030 0.29900 0.51088 0.21423 0.50996 0.24944 0.51070 0.27919 0.51605 0.28977 0.50673 0.26409 0.51145 0.27402 0.50865 0.24843 0.51169 0.26292 0.50939 0.26223 0.51269 0.21602 0.51730 0.25993 0.51628 0.25943 0.51668 0.26207 0.51635 0.25904 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 O O O O N 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 H H H -0.212402 -0.234285 -0.204315 -0.190595 0.116003 0.301804 -0.377090 -0.401300 -0.411392 0.062297 -0.614066 -0.700695 0.502144 -0.376767 -0.440241 -0.223230 -0.224698 -0.248049 0.275831 0.185976 0.190700 0.274890 0.240600 0.210111 0.194176 0.229175 0.214529 0.242917 0.225390 0.228383 0.271288 0.222770 0.224287 0.221246 0.224608 0.00000 1.58192995e+00 -1.67313810e+00 -1.58922313e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0209 -4.2527 -0.4039 5.8665 -89.4363 -105.9815 -107.8940 -8.2850 3.2408 2.9121 11.6676 -4.8775 -6.7901 -8.2850 3.2408 2.9121 41.8885 -25.2495 -17.8817 -26.3041 8.0683 -21.0161 -8.5902 -1.8745 -4.7793 -4.3103 -4646.1806 -1114.3510 -682.5316 -106.4096 -85.5849 -62.8374 -34.6952 -204.1922 -54.9898 -950.7810 -885.3185 -310.0318 -2.8608 -73.0551 -11.7419 0 -860.0437647 4.324E-9 7.826E-5 8.6745908,-3.6263291,-5.0482617,-6.1596854,2.4094651,2.1650794 C01 [X(C13H17N1O4)] 1.5819299 -1.6731381 -0.1589223 @ 0.000147717 -0.000071975 -0.000035882 -0.000015679 -0.000060825 -0.000185303 0.000008964 0.000304010 -0.000157682 -0.000062618 -0.000010529 0.000208025 0.000041194 -0.000167697 -0.000063980 -0.000274753 -0.000183755 -0.000150036 -0.000050398 -0.000032516 0.000058556 -0.000012741 -0.000026858 0.000103482 0.000159848 0.000025286 0.000112821 0.000116001 0.000140714 0.000220903 -0.000129684 -0.000032032 -0.000095431 0.000102624 0.000052387 0.000019804 -0.000062749 -0.000078292 -0.000030159 -0.000012058 -0.000022865 -0.000062299 0.000007094 0.000038212 0.000025776 0.000020921 0.000024100 0.000038093 -0.000001657 0.000005974 0.000001133 -0.000001410 0.000000864 0.000009333 -0.000001638 0.000037146 0.000056738 0.000008893 0.000005762 -0.000023318 -0.000006990 0.000006344 -0.000018593 0.000047750 0.000068448 -0.000049899 0.000020932 0.000002145 -0.000026411 -0.000047124 0.000010477 -0.000049947 0.000030542 0.000000102 -0.000079985 0.000016139 0.000050594 0.000017029 -0.000036396 -0.000020047 0.000058796 -0.000028196 -0.000034789 0.000015569 0.000009216 0.000016371 0.000000217 -0.000002474 -0.000030221 -0.000005892 0.000022026 -0.000036999 0.000048530 0.000003730 0.000000854 -0.000007366 -0.000007170 0.000003247 0.000013949 -0.000006470 0.000009402 0.000010364 -0.000003385 0.000006960 0.000023063 234.14339999999987 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000231485 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14327.inp" -scrdir="/scratch/" chk=000231485-Freq.chk nprocshared=4 mem=3GB #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 000231485 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 (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| 0.000284 0.000090 0.106500 0.029290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.614504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.0204045528 214 500 214 67 67 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 35 35 35 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 0 0 234.14339999999987 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411971 0.000000 3.441714 4.174326 0.000000 3.859238 3.139684 2.273661 0.000000 3.070369 3.099688 1.285218 1.281872 0.000000 2.503416 2.503452 2.426144 2.455064 1.564803 0.000000 1.465004 2.869021 2.831693 3.603401 2.523643 1.549692 0.000000 2.875071 1.467925 3.707819 2.754857 2.543266 1.543611 2.528390 0.000000 3.856048 3.881831 3.014163 3.343025 2.495326 1.555513 2.543921 2.581008 0.000000 1.460349 1.468007 4.424146 4.096995 3.667645 2.894608 2.411362 2.427802 4.282441 0.000000 2.438406 2.440923 5.444348 5.009478 4.779105 4.314033 3.756005 3.766200 5.770845 1.529922 0.000000 5.116157 4.552168 3.679092 3.368116 3.027311 2.618557 3.958416 3.146361 1.543953 5.333679 6.763681 0.000000 2.927134 3.119039 5.249640 4.826348 4.753139 4.786116 4.321020 4.459940 6.332414 2.592351 1.525633 7.236571 0.000000 3.529478 3.083839 4.924234 4.062669 4.335408 4.726394 4.686969 4.339175 6.264206 3.208716 2.572995 6.906744 1.419610 0.000000 3.686295 4.464782 5.965546 5.917038 5.727262 5.844520 5.122723 5.735417 7.357344 3.694733 2.544271 8.373676 1.417289 2.439850 0.000000 4.608807 4.402092 5.381450 4.631607 5.017261 5.733860 5.715265 5.532383 7.225560 4.544208 3.866953 7.785115 2.458126 1.411927 2.815344 0.000000 4.737027 5.464711 6.355658 6.327720 6.266340 6.692241 6.084659 6.689654 8.197952 4.905303 3.852951 9.117989 2.463596 2.825251 1.413878 2.441881 0.000000 5.130343 5.443548 6.091746 5.768869 5.956870 6.648059 6.347807 6.607556 8.142775 5.255355 4.374560 8.856240 2.849474 2.453651 2.448197 1.414577 1.413042 0.000000 2.059653 3.831010 2.439630 3.897961 2.667014 2.194896 1.099680 3.483248 2.858098 3.332657 4.497424 4.280748 4.815243 5.160115 5.398191 5.989708 6.203293 6.473525 0.000000 2.125891 3.314210 3.821223 4.511313 3.473203 2.163531 1.113209 2.842007 2.685966 2.707773 4.098611 4.167649 4.965050 5.497049 5.750074 6.628995 6.846667 7.238227 1.812859 0.000000 3.334938 2.125636 4.551340 3.815473 3.486260 2.157066 2.846270 1.113254 2.716080 2.734849 4.120346 3.335163 5.104700 5.190150 6.349007 6.467373 7.435032 7.490271 3.871960 2.709200 0.000000 3.828672 2.052065 3.979235 2.449067 2.709055 2.200795 3.488992 1.098180 2.938584 3.339075 4.492356 2.938478 5.007278 4.590371 6.346674 5.669956 7.171900 6.885737 4.329084 3.876145 1.809632 0.000000 4.106579 4.657535 2.719040 3.757256 2.708546 2.166212 2.704151 3.511881 1.106479 4.852908 6.293959 2.182397 6.730906 6.706800 7.602726 7.547454 8.360571 8.339010 2.570990 2.915816 3.718724 3.920554 0.000000 4.070577 4.108000 3.992021 4.285622 3.454541 2.159702 2.746762 2.810092 1.107578 4.338611 5.868332 2.180608 6.666461 6.777555 7.690032 7.863990 8.669035 8.750906 3.213207 2.419923 2.489434 3.327311 1.779357 0.000000 2.103823 2.100052 5.095546 4.858922 4.332600 3.203482 2.628474 2.644876 4.314438 1.119735 2.201377 5.425746 3.548416 4.275171 4.538224 5.633273 5.840587 6.305011 3.630617 2.437490 2.469109 3.640027 4.941713 4.081613 0.000000 3.365497 2.573790 6.205544 5.413943 5.374617 4.843252 4.526918 3.955917 6.248064 2.123375 1.107347 7.085963 2.177984 2.907218 3.249154 4.225231 4.470992 4.867226 5.386897 4.763984 4.196761 4.530818 6.913545 6.279454 2.524254 0.000000 2.751769 3.367225 6.052250 5.927516 5.530013 4.938780 4.074361 4.543909 6.308030 2.134534 1.105189 7.449144 2.160526 3.467846 2.599843 4.618528 4.012493 4.842249 4.722773 4.234504 4.730462 5.388203 6.740934 6.283181 2.419169 1.779832 0.000000 5.338752 4.774153 3.250875 2.817309 2.699475 2.902682 4.304790 3.527331 2.207320 5.652424 6.978448 1.104127 7.222670 6.714010 8.329459 7.422820 8.917054 8.509374 4.487899 4.758734 4.006386 3.146888 2.563497 3.112444 5.946006 7.339204 7.743409 0.000000 5.339475 4.284347 4.397866 3.541478 3.485141 2.926977 4.350297 2.872189 2.211232 5.251641 6.635068 1.104451 7.205545 6.833862 8.449225 7.794527 9.249340 8.960163 4.897710 4.480758 2.929954 2.424548 3.115392 2.543252 5.278958 6.785479 7.380742 1.786111 0.000000 5.999644 5.585114 4.446890 4.406541 4.000531 3.555196 4.721950 4.148611 2.179207 6.279144 7.749080 1.104152 8.274749 7.991436 9.378493 8.860865 10.135845 9.903113 4.929330 4.777707 4.158129 3.979524 2.493820 2.514423 6.262223 8.081615 8.370846 1.781542 1.780969 0.000000 3.579101 2.427025 4.705152 3.404033 3.878524 4.222742 4.507926 3.608213 5.706272 3.036980 2.780021 6.174870 2.176080 1.094125 3.431280 2.177737 3.919296 3.444501 5.117778 5.286878 4.493944 3.680595 6.281146 6.227239 4.050319 2.882086 3.839599 5.990331 5.986168 7.275444 0.000000 3.857079 4.945853 6.511088 6.675409 6.326524 6.238773 5.291094 6.171255 7.689656 3.901984 2.735801 8.836387 2.177371 3.435180 1.097395 3.912701 2.176504 3.439903 5.545090 5.751984 6.635162 6.910412 7.896552 7.895726 4.534745 3.471790 2.322505 8.899088 8.933878 9.791926 4.338953 0.000000 5.331818 4.835032 5.527319 4.512588 5.136262 6.045399 6.272237 5.822461 7.456236 5.253078 4.744230 7.812129 3.447141 2.173154 3.911327 1.096022 3.436444 2.179488 6.532113 7.234974 6.825773 5.758997 7.795088 8.186773 6.346571 4.995435 5.591016 7.325904 7.793981 8.884774 2.502549 5.008666 0.000000 5.527579 6.482283 7.136155 7.311496 7.174768 7.598682 6.862586 7.685027 9.071259 5.800697 4.721493 10.056302 3.452545 3.921361 2.177916 3.438168 1.096135 2.180377 6.878214 7.586389 8.397022 8.214670 9.153890 9.523758 6.669634 5.359688 4.682242 9.855693 10.240593 11.047607 5.015390 2.501884 4.346524 0.000000 6.120585 6.449883 6.714079 6.435815 6.688917 7.529059 7.274456 7.556985 8.982120 6.322510 5.470527 9.630545 3.945475 3.446906 3.443055 2.183311 2.181389 1.096003 7.308215 8.207834 8.483378 7.765928 9.118755 9.655840 7.383658 5.941749 5.915952 9.191429 9.771692 10.664940 4.350154 4.346495 2.514724 2.515767 0.000000 C13H17NO4 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 0 234.14339999999987 AuxInfo=1/0/N:12,9,18,16,17,14,15,11,7,8,13,10,6,5,3,4,1,2/E:(4,5)(6,7)(9,10)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,15.1,16.1/rA:35OOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s1s6;s2s6;s6;s1s2;s10;s9;s11;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8273160 0.2557631 0.2319099 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= 51789 LenC2= 9204 LenP2D= 30052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.02D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -859.616358345024 -859.312908031319 0.303450313705 -857.895006658127 1.417901373192 -859.839054403823 -1.944047745696 -859.974280447746 -0.135226043923 -859.995329054247 -0.021048606502 -860.029977263195 -0.034648208947 -860.041766488822 -0.011789225627 -860.043719847821 -0.001953359000 -860.043797502761 -0.000077654940 -860.043801725353 -0.000004222592 -860.043804575842 -0.000002850490 -860.043737301055 0.000067274787 -860.043736796726 0.000000504328 -860.043738069345 -0.000001272618 -860.043738127203 -0.000000057858 -860.043738219751 -0.000000092549 -860.043738292232 -0.000000072481 -860.043738292644 -0.000000000412 -860.043738292691 -0.000000000048 -860.043738292692 -0.000000000001 -860.043738293 21 8.559941593420e+02 -4.776847984203e+03 1.676789682015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 2.64D+02 1.10D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 4.92D+02 7.28D+00. 105 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 7.98D-01 1.58D-01. 105 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 1.67D-04 9.97D-04. 69 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 1.74D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 2.75D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 8.05D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.104 13.352 152.139 16.549 -7.730 131.271 254.257 31.538 285.471 38.422 -26.270 309.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2737.600S Wed Jan 3 11:19:36 2018 -18.80894 -18.80728 -18.78529 -18.78515 -14.20843 -10.00987 -9.98737 -9.97139 -9.97138 -9.93576 -9.90821 -9.90783 -9.90526 -9.89353 -9.89245 -9.89234 -9.89091 -9.88562 -1.11626 -0.99217 -0.96319 -0.92878 -0.79812 -0.76482 -0.71867 -0.69195 -0.65991 -0.65725 -0.64376 -0.62854 -0.59264 -0.56204 -0.53238 -0.51975 -0.51143 -0.48916 -0.47969 -0.46995 -0.45506 -0.44927 -0.44355 -0.42463 -0.41203 -0.40718 -0.40029 -0.39465 -0.38915 -0.37797 -0.36974 -0.35780 -0.35620 -0.34919 -0.34320 -0.33701 -0.32933 -0.30806 -0.30050 -0.28836 -0.28650 -0.28036 -0.27457 -0.25688 -0.24515 -0.23716 -0.23154 -0.21096 -0.20596 -0.12888 -0.02487 -0.02257 0.02542 0.03480 0.04044 0.06469 0.08086 0.08990 0.10219 0.10707 0.11137 0.11440 0.11944 0.12161 0.13042 0.13380 0.14125 0.14605 0.14883 0.15104 0.15941 0.16179 0.16894 0.17007 0.17611 0.17970 0.18698 0.18964 0.19615 0.20093 0.20657 0.21035 0.22647 0.23629 0.24713 0.25740 0.26266 0.27593 0.28417 0.29043 0.30074 0.30626 0.31039 0.31456 0.31912 0.33211 0.34235 0.34358 0.35234 0.35699 0.36478 0.36509 0.37498 0.38152 0.39266 0.40374 0.40701 0.41585 0.41805 0.42275 0.43283 0.43898 0.44934 0.45609 0.47787 0.49214 0.50238 0.52046 0.52951 0.53222 0.54405 0.54780 0.55676 0.58434 0.60965 0.62172 0.63288 0.63873 0.65401 0.66995 0.67799 0.72238 0.72824 0.73623 0.74315 0.76709 0.79152 0.81566 0.82660 0.84311 0.86718 0.88616 0.91100 0.91412 0.93054 0.93521 0.94360 0.95411 0.98008 1.00295 1.01108 1.02332 1.03439 1.04739 1.06208 1.07485 1.08211 1.10238 1.11872 1.12808 1.13997 1.15211 1.16674 1.18689 1.19104 1.21600 1.26361 1.28394 1.30253 1.34072 1.38413 1.39406 1.45415 1.51779 1.61541 1.71032 1.75119 1.82809 22.32856 22.42368 22.49613 22.55952 22.56261 22.57015 22.57598 22.62851 22.63250 22.64535 22.67874 22.69564 22.79322 31.29045 41.45359 41.52296 41.54111 41.55560 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 O O O O N 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 H H H -0.212301 -0.234251 -0.204292 -0.190561 0.116020 0.301568 -0.377167 -0.401219 -0.411350 0.062261 -0.614172 -0.700724 0.502320 -0.376592 -0.440295 -0.223201 -0.224762 -0.248038 0.275862 0.185978 0.190730 0.274887 0.240591 0.210098 0.194106 0.229169 0.214549 0.242920 0.225391 0.228394 0.271189 0.222749 0.224261 0.221277 0.224604 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 O O O O N C C C C C C C C C C C C C -0.212301 -0.234251 -0.204292 -0.190561 0.116020 0.301568 0.084673 0.064399 0.039339 0.256367 -0.170455 -0.004019 0.502320 -0.105403 -0.217546 0.001061 -0.003485 -0.023434 0.00000 -1.52137938e+00 -1.73527301e+00 -3.42576450e-02 1.73104135e+02 1.33518824e+01 1.52138701e+02 1.65492320e+01 -7.73003528e+00 1.31270534e+02 -7.4287 -3.1032 -0.0005 0.0005 0.0008 6.6674 17.6817 28.5774 40.3371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9797 28.5294 40.1048 59.8659 72.7797 99.0170 157.4904 171.4992 183.7923 200.4076 226.4435 253.8918 296.0289 311.8300 323.3804 352.5341 371.5048 403.4885 435.8195 458.1640 477.6518 511.4519 520.4977 541.3892 599.7010 616.7536 668.1265 686.9509 704.7142 750.4366 763.4572 766.1086 778.1581 790.1025 852.9148 861.3610 902.0919 907.8936 929.8981 954.1505 969.5607 975.8709 979.1520 990.5941 996.1649 1010.4283 1028.4382 1055.5030 1067.0687 1083.7041 1088.5639 1102.6329 1144.0252 1170.9051 1191.0308 1195.4946 1214.3411 1216.3122 1224.4669 1242.4368 1255.4892 1306.1918 1317.9117 1322.0705 1336.3733 1346.5741 1355.8950 1366.3769 1374.9213 1384.8625 1403.9583 1411.0886 1439.3829 1440.3446 1446.5158 1451.4851 1465.9400 1483.8809 1485.4357 1486.4616 1593.8302 1616.3930 2870.7394 2939.6921 2948.4356 2992.0285 2993.7169 2999.7849 3047.6102 3057.8061 3088.6319 3094.0858 3111.7276 3112.7049 3123.1635 3124.7472 3138.4351 3154.8398 3169.1757 3.9767 6.3819 5.2927 8.3466 2.7066 4.7375 3.7505 7.2909 5.4658 1.7829 3.5467 2.3502 2.2286 2.5253 2.2461 3.5451 2.3798 2.8213 3.6819 3.7912 3.5410 4.8998 4.6003 5.6649 6.2464 6.2633 4.4562 3.7699 1.6491 2.9539 3.1739 5.9882 1.4595 2.9313 1.2512 2.7845 1.8294 1.7738 2.2734 2.6965 7.6046 1.4109 2.0983 4.3374 1.5066 2.5954 2.2310 1.9010 2.0642 2.1037 2.0773 3.1066 2.3909 1.0546 1.1770 1.6447 2.1898 2.0055 2.7969 1.1991 1.2393 1.4710 1.3819 1.2400 1.3010 1.5420 1.3075 1.4104 1.3666 5.0869 1.7653 2.1405 1.7437 1.1713 1.0900 1.2445 1.1071 1.0607 2.2869 1.0469 6.0498 6.1017 1.0827 1.0691 1.0697 1.0580 1.0387 1.0617 1.1012 1.0993 1.0994 1.1008 1.0938 1.0865 1.0927 1.0874 1.0931 1.0974 1.0981 0.0005 0.0031 0.0050 0.0176 0.0084 0.0274 0.0548 0.1263 0.1088 0.0422 0.1072 0.0893 0.1151 0.1447 0.1384 0.2596 0.1935 0.2706 0.4120 0.4689 0.4760 0.7552 0.7343 0.9783 1.3236 1.4037 1.1720 1.0482 0.4825 0.9801 1.0900 2.0707 0.5207 1.0781 0.5363 1.2172 0.8771 0.8615 1.1582 1.4464 4.2119 0.7917 1.1853 2.5077 0.8808 1.5612 1.3903 1.2478 1.3848 1.4557 1.4503 2.2253 1.8436 0.8519 0.9837 1.3850 1.9026 1.7481 2.4708 1.0905 1.1509 1.4787 1.4142 1.2769 1.3689 1.6474 1.4162 1.5514 1.5221 5.7480 2.0501 2.5112 2.1285 1.4317 1.3438 1.5448 1.4017 1.3760 2.9731 1.3629 9.0548 9.3928 5.2573 5.4436 5.4790 5.5807 5.4849 5.6292 6.0259 6.0559 6.1795 6.2091 6.2404 6.2022 6.2799 6.2554 6.3435 6.4354 6.4983 0.1457 1.2835 2.4593 0.1775 0.2001 0.1074 1.5278 1.3682 2.1162 0.4202 1.4835 1.0751 1.4060 4.5908 0.0852 3.1362 8.8807 0.2365 1.7350 1.5001 6.7825 4.1547 8.2465 7.7356 6.1593 0.2256 11.1836 3.8051 75.0838 18.6022 29.5868 19.8000 11.2577 30.5545 1.1133 15.8368 11.0401 4.2682 2.5828 41.8858 26.3538 0.5701 22.7817 0.9789 3.3543 25.5154 9.9027 0.0267 27.1518 52.2777 67.1945 30.9533 13.3207 0.1848 0.6940 5.9946 7.5935 28.4267 19.1414 3.3519 22.0674 11.1173 1.5005 4.6481 1.0685 11.6828 5.8235 30.1816 0.9686 0.1464 100.1361 58.4752 5.0477 1.6924 10.6204 17.3556 9.2239 16.7038 20.8568 11.8703 0.6968 6.3141 89.2191 11.5337 109.7397 29.8396 15.9083 32.8374 4.8349 11.1258 32.2837 28.1827 3.2938 8.0811 4.1648 3.8175 34.7737 31.5698 8.2668 8 8 8 8 7 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 1 1 1 0.01 -0.05 -0.01 0.02 0.03 -0.01 0.07 -0.04 0.06 -0.03 0.04 0.05 0.03 0.00 0.04 0.02 0.00 0.01 0.01 -0.03 -0.01 0.02 0.03 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.03 0.02 0.03 0.03 -0.01 -0.01 -0.03 0.11 -0.09 -0.19 -0.16 0.08 0.14 0.08 -0.07 -0.18 -0.19 0.10 0.15 -0.07 0.02 -0.01 0.02 -0.05 0.00 0.00 -0.03 -0.03 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