Gaussian 09 GINC-KIMIK2079 CBGUSER 000189951 EM64L-G09RevD.01 23-Oct-2017 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 246.22359999999986 0 1 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21590.inp" -scrdir="/scratch/" chk=000189951.chk nprocshared=4 mem=3GB #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 000189951 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 32 16 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 R39 R40 R41 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 18 18 18 2 13 18 6 7 8 11 35 36 12 37 38 9 19 20 10 21 22 11 12 15 23 24 16 25 26 13 14 17 17 27 28 29 30 31 32 33 34 39 40 41 1.4931 1.7699 1.826 1.4912 1.4954 1.4496 1.4097 1.0081 1.0185 1.4117 1.0105 1.0131 1.5394 1.1127 1.1149 1.5411 1.1099 1.1131 1.4314 1.4162 1.5254 1.1089 1.1084 1.5256 1.1077 1.107 1.4052 1.4181 1.3964 1.3861 1.0854 1.0962 1.097 1.0962 1.0959 1.0965 1.0962 1.0995 1.0979 1.0905 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 13 6 6 7 11 11 35 12 12 37 3 3 3 9 9 19 3 3 3 10 10 21 3 3 11 6 6 6 15 15 23 7 7 7 16 16 25 4 4 8 5 5 8 1 1 11 12 12 17 9 9 9 28 28 29 10 10 10 31 31 32 13 13 14 1 1 1 39 39 40 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 13 18 18 7 8 8 35 36 36 37 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 12 12 15 23 24 23 24 24 16 25 26 25 26 26 8 13 13 8 14 14 11 17 17 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 39 40 41 40 41 41 106.5147 105.6704 99.0375 114.7826 114.1629 114.7931 117.7194 115.6605 112.0173 116.3006 117.3876 112.4317 116.9483 107.059 106.8327 109.8843 109.0589 106.5477 108.2685 112.9032 109.7194 109.8605 109.4888 106.5638 114.9549 126.4673 118.5304 111.2758 109.4052 110.229 109.5481 109.7007 106.566 111.0794 109.5201 110.1462 110.1801 110.1026 105.6731 119.8192 120.2169 119.855 121.8626 117.5528 120.4363 121.392 117.8963 120.5109 119.918 120.1111 119.9688 111.8499 111.5648 111.2349 107.4047 107.3712 107.1672 111.8365 111.7112 111.08 107.4043 107.3135 107.2485 120.7481 119.1924 120.0583 109.6397 113.6624 109.9409 106.573 107.3653 109.426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 18 18 2 2 2 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 35 35 36 36 37 37 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 8 8 5 5 8 8 1 1 11 11 12 12 27 27 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 11 17 11 17 39 40 41 39 40 41 9 19 20 9 19 20 10 21 22 10 21 22 11 12 11 12 8 13 8 13 8 14 8 14 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 4 13 4 13 5 14 5 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 17 27 17 27 14 34 14 34 13 34 13 34 -173.0513 1.824 77.5327 -107.592 7.4003 -111.7452 125.2129 117.4945 -1.651 -124.6929 -72.2946 51.4239 165.2583 63.215 -173.0664 -59.232 -85.9738 35.8863 154.5843 138.7997 -99.3401 19.3579 96.1809 -86.3763 -128.3141 49.1286 151.2567 -32.5429 15.0156 -168.7841 165.1542 -19.2571 27.8106 -156.6006 169.7422 -69.0686 47.8017 47.4776 168.6668 -74.4629 -68.9706 52.2185 169.0888 -178.121 -56.1893 59.6187 58.169 -179.8993 -64.0913 -58.5341 63.3976 179.2056 -5.676 178.1097 176.6647 0.4504 -2.1462 -177.6099 175.2147 -0.249 -61.7756 58.5558 178.1641 177.1188 -62.5498 57.0585 60.4709 -179.1977 -59.5894 -60.582 59.8417 179.5465 177.8717 -61.7047 58.0001 61.7036 -177.8727 -58.1679 -1.8365 -176.579 174.3626 -0.38 -175.6831 3.7801 -0.0283 179.4348 -174.8254 4.7743 0.0971 179.6969 0.1089 -179.4874 -179.355 1.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 11277 LenP2D= 35524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.27D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00229 0.00253 0.00351 0.00389 0.00429 0.00463 0.00534 0.00761 0.01018 0.01408 0.01465 0.01545 0.01575 0.01627 0.01682 0.01822 0.02013 0.02052 0.02162 0.02261 0.02721 0.03571 0.03597 0.03784 0.03840 0.04086 0.04833 0.04854 0.05347 0.05482 0.05507 0.05510 0.05553 0.05556 0.07541 0.07959 0.08171 0.08236 0.08749 0.09674 0.09934 0.12051 0.12132 0.12657 0.13107 0.13681 0.14048 0.15448 0.15708 0.15934 0.15982 0.15996 0.16001 0.16001 0.16004 0.16006 0.16012 0.16045 0.16079 0.16108 0.16363 0.20885 0.21729 0.21912 0.22319 0.22517 0.23379 0.23776 0.24498 0.24770 0.25022 0.25109 0.25395 0.25916 0.26680 0.27042 0.28595 0.28616 0.29866 0.30085 0.32075 0.32282 0.32334 0.32597 0.32675 0.32792 0.32835 0.32876 0.32913 0.33448 0.33753 0.33976 0.34020 0.34086 0.34106 0.34114 0.34139 0.34304 0.34830 0.34894 0.35345 0.35733 0.38229 0.39865 0.41105 0.43556 0.43796 0.44265 0.45013 0.45396 0.45880 0.46222 0.46679 0.47836 0.51354 0.57826 RFO step: Lambda=-4.51316926D-07. 1 2 3 0.00223275 0.00000274 0.00000000 0.00000648 0.00000622 0.00000622 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 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.17179 3.57974 3.65510 2.79379 2.79388 2.71616 2.63752 1.91985 1.92476 2.63614 1.91910 1.92140 2.93502 2.09989 2.09464 2.93165 2.10367 2.09279 2.71083 2.70633 2.91772 2.09209 2.09793 2.91848 2.09268 2.09603 2.68169 2.69612 2.65089 2.65370 2.07108 2.09140 2.09092 2.08802 2.09158 2.09081 2.08796 2.07561 2.07733 2.08074 2.07886 1.81777 1.80284 1.68873 2.07549 2.09279 2.09951 2.12535 2.04282 2.09271 2.09981 2.08271 2.07730 2.01133 1.90096 1.89611 1.89671 1.89173 1.86135 1.99171 1.91933 1.89710 1.89294 1.89824 1.85992 2.07833 2.12352 2.08134 1.95665 1.89750 1.90502 1.91896 1.91173 1.87197 1.95830 1.89344 1.90469 1.92153 1.91569 1.86782 2.07293 2.14010 2.06989 2.08180 2.09988 2.10150 2.11999 2.03375 2.12919 2.09114 2.09094 2.10085 1.94163 1.93632 1.94427 1.87929 1.88050 1.87897 1.94065 1.93687 1.94403 1.87914 1.88021 1.88011 2.09298 2.05374 2.13644 1.83682 1.90173 1.85771 1.95358 1.94766 1.95902 -3.00322 0.11494 1.43714 -1.72789 -0.81262 -2.91042 1.25664 1.04297 -1.05483 3.11223 -1.46381 0.67238 2.69344 1.49071 -2.65629 -0.63523 -1.55184 0.57961 2.60959 1.77757 -2.37417 -0.34419 1.40924 -1.73316 -1.92202 1.21876 -2.87617 0.29077 0.03968 -3.07657 3.07237 -0.06948 0.16351 -2.97834 3.11145 -1.04651 0.99017 0.97300 3.09821 -1.14829 -1.04343 1.08179 3.11847 3.12453 -1.03192 0.99739 0.97867 3.10541 -1.14847 -1.03752 1.08921 3.11851 0.02705 -3.13885 -3.11376 0.00353 -0.00632 3.13552 3.13446 -0.00688 -1.04649 1.04516 3.13817 3.12381 -1.06773 1.02528 1.07094 -3.12060 -1.02759 -1.04648 1.04470 3.13936 3.12608 -1.06593 1.02873 1.07438 -3.11763 -1.02297 -0.03578 3.13054 3.13111 0.01424 3.13463 0.01703 -0.00722 -3.12482 3.13651 -0.01313 -0.02865 3.10489 0.02470 -3.10845 -3.14103 0.00901 -0.00002 -0.00013 -0.00001 0.00001 0.00001 0.00005 0.00010 0.00000 0.00013 -0.00004 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00002 0.00005 0.00000 0.00002 -0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00004 -0.00004 -0.00008 -0.00005 -0.00007 0.00012 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00017 0.00017 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00002 0.00011 -0.00009 -0.00002 -0.00004 0.00008 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 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0.00018 0.00001 0.00017 -0.00013 -0.00004 -0.00011 0.00019 -0.00009 0.00005 -0.00007 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00008 0.00002 -0.00009 -0.00003 -0.00002 0.00003 0.00003 0.00004 -0.00007 0.00030 0.00025 -0.00035 0.00005 -0.00020 -0.00004 0.00112 0.00077 0.00145 0.00110 -0.00041 -0.00077 -0.00065 -0.00034 -0.00070 -0.00058 0.00076 0.00081 0.00076 -0.00009 -0.00003 -0.00008 -0.00240 -0.00243 -0.00256 -0.00149 -0.00152 -0.00165 -0.00005 0.00016 -0.00095 -0.00075 -0.00248 -0.00421 0.00173 0.00000 -0.00132 -0.00122 0.00191 0.00201 0.00244 0.00258 0.00252 0.00232 0.00245 0.00239 0.00241 0.00255 0.00249 0.00094 0.00097 0.00090 0.00134 0.00137 0.00130 0.00109 0.00112 0.00105 -0.00104 0.00063 -0.00124 0.00042 -0.00019 -0.00029 0.00002 -0.00008 -0.00039 -0.00038 -0.00042 -0.00054 -0.00054 -0.00057 -0.00054 -0.00054 -0.00057 -0.00024 -0.00021 -0.00021 -0.00030 -0.00027 -0.00027 -0.00034 -0.00031 -0.00031 0.00093 0.00129 -0.00079 -0.00043 -0.00038 -0.00004 -0.00028 0.00006 0.00042 0.00024 0.00008 -0.00011 0.00028 0.00048 -0.00006 0.00013 -0.00012 -0.00061 -0.00022 -0.00006 0.00017 0.00014 -0.00015 -0.00002 0.00017 0.00006 0.00006 -0.00001 0.00001 -0.00002 0.00007 0.00001 -0.00007 0.00003 0.00009 -0.00016 -0.00005 -0.00001 0.00006 -0.00012 0.00000 0.00005 0.00019 0.00001 0.00011 -0.00011 0.00003 0.00003 0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00007 0.00007 0.00019 -0.00047 -0.00029 -0.00025 -0.00027 0.00034 0.00072 0.00004 0.00034 -0.00028 0.00001 -0.00023 -0.00007 -0.00008 0.00024 0.00008 0.00003 -0.00022 -0.00016 -0.00050 0.00020 0.00025 0.00013 0.00011 -0.00053 0.00053 0.00000 0.00013 0.00009 -0.00020 0.00003 0.00003 -0.00010 0.00022 -0.00011 -0.00027 -0.00001 0.00013 0.00003 -0.00022 0.00018 0.00007 0.00028 -0.00027 -0.00001 -0.00016 0.00035 -0.00019 0.00007 -0.00013 0.00005 0.00010 0.00002 0.00002 -0.00004 -0.00003 -0.00008 0.00011 0.00001 -0.00011 -0.00002 -0.00003 0.00004 0.00006 -0.00003 -0.00003 -0.00013 0.00045 -0.00014 0.00009 -0.00009 -0.00017 0.00072 0.00049 0.00126 0.00103 0.00136 0.00109 0.00112 0.00138 0.00111 0.00115 -0.00008 -0.00009 -0.00026 -0.00111 -0.00112 -0.00130 -0.00275 -0.00292 -0.00295 -0.00165 -0.00182 -0.00185 0.00071 0.00109 -0.00040 -0.00002 -0.00327 -0.00480 0.00232 0.00080 -0.00126 -0.00094 0.00125 0.00157 0.00243 0.00262 0.00244 0.00252 0.00271 0.00253 0.00273 0.00292 0.00274 0.00072 0.00076 0.00059 0.00129 0.00134 0.00116 0.00096 0.00100 0.00083 -0.00116 0.00031 -0.00153 -0.00006 0.00023 -0.00009 0.00061 0.00029 -0.00026 -0.00023 -0.00031 -0.00049 -0.00046 -0.00053 -0.00041 -0.00038 -0.00045 -0.00030 -0.00025 -0.00027 -0.00030 -0.00025 -0.00026 -0.00040 -0.00035 -0.00037 0.00118 0.00141 -0.00034 -0.00011 -0.00068 -0.00024 -0.00036 0.00008 0.00027 0.00014 0.00004 -0.00009 0.00020 0.00034 -0.00025 -0.00011 3.17167 3.57913 3.65488 2.79372 2.79405 2.71630 2.63737 1.91983 1.92493 2.63619 1.91916 1.92139 2.93503 2.09986 2.09471 2.93165 2.10360 2.09283 2.71092 2.70617 2.91767 2.09208 2.09799 2.91836 2.09268 2.09608 2.68188 2.69613 2.65099 2.65358 2.07112 2.09143 2.09096 2.08805 2.09161 2.09082 2.08796 2.07562 2.07731 2.08080 2.07893 1.81796 1.80237 1.68843 2.07524 2.09252 2.09984 2.12607 2.04286 2.09306 2.09953 2.08272 2.07707 2.01126 1.90088 1.89636 1.89679 1.89176 1.86113 1.99156 1.91882 1.89730 1.89319 1.89837 1.86004 2.07780 2.12405 2.08134 1.95678 1.89759 1.90482 1.91899 1.91176 1.87187 1.95852 1.89333 1.90443 1.92151 1.91582 1.86785 2.07271 2.14028 2.06996 2.08208 2.09962 2.10149 2.11983 2.03410 2.12900 2.09122 2.09081 2.10090 1.94173 1.93633 1.94430 1.87925 1.88047 1.87890 1.94077 1.93688 1.94392 1.87912 1.88019 1.88015 2.09304 2.05371 2.13641 1.83670 1.90218 1.85757 1.95368 1.94756 1.95885 -3.00250 0.11544 1.43840 -1.72686 -0.81126 -2.90934 1.25776 1.04435 -1.05372 3.11338 -1.46389 0.67229 2.69318 1.48960 -2.65741 -0.63652 -1.55459 0.57669 2.60664 1.77592 -2.37598 -0.34604 1.40996 -1.73207 -1.92242 1.21874 -2.87944 0.28597 0.04201 -3.07577 3.07111 -0.07042 0.16476 -2.97677 3.11388 -1.04390 0.99261 0.97551 3.10092 -1.14576 -1.04071 1.08470 3.12121 3.12525 -1.03115 0.99798 0.97996 3.10674 -1.14731 -1.03656 1.09021 3.11934 0.02589 -3.13855 -3.11529 0.00346 -0.00609 3.13544 3.13507 -0.00659 -1.04674 1.04493 3.13787 3.12332 -1.06819 1.02475 1.07054 -3.12097 -1.02804 -1.04679 1.04444 3.13908 3.12578 -1.06617 1.02847 1.07398 -3.11798 -1.02334 -0.03460 3.13195 3.13077 0.01413 3.13395 0.01679 -0.00758 -3.12474 3.13678 -0.01300 -0.02861 3.10480 0.02489 -3.10812 -3.14128 0.00889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000033 0.008912 0.002233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.549686e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 16 17 18 18 18 2 13 18 6 7 8 11 35 36 12 37 38 9 19 20 10 21 22 11 12 15 23 24 16 25 26 13 14 17 17 27 28 29 30 31 32 33 34 39 40 41 1.6784 1.8943 1.9342 1.4784 1.4785 1.4373 1.3957 1.0159 1.0185 1.395 1.0155 1.0168 1.5531 1.1112 1.1084 1.5514 1.1132 1.1075 1.4345 1.4321 1.544 1.1071 1.1102 1.5444 1.1074 1.1092 1.4191 1.4267 1.4028 1.4043 1.096 1.1067 1.1065 1.1049 1.1068 1.1064 1.1049 1.0984 1.0993 1.1011 1.1001 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 13 6 6 7 11 11 35 12 12 37 3 3 3 9 9 19 3 3 3 10 10 21 3 3 11 6 6 6 15 15 23 7 7 7 16 16 25 4 4 8 5 5 8 1 1 11 12 12 17 9 9 9 28 28 29 10 10 10 31 31 32 13 13 14 1 1 1 39 39 40 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 13 18 18 7 8 8 35 36 36 37 38 38 9 19 20 19 20 20 10 21 22 21 22 22 11 12 12 15 23 24 23 24 24 16 25 26 25 26 26 8 13 13 8 14 14 11 17 17 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 39 40 41 40 41 41 104.1506 103.2951 96.7568 118.9168 119.9079 120.2929 121.7734 117.0449 119.9037 120.3103 119.3306 119.0208 115.2407 108.9168 108.6393 108.6737 108.3879 106.6478 114.1168 109.9693 108.6959 108.4575 108.7613 106.5658 119.0796 121.6685 119.2519 112.1078 108.7186 109.1496 109.9481 109.5341 107.2559 112.2021 108.4863 109.1309 110.0954 109.7608 107.018 118.7702 122.6185 118.5958 119.2783 120.3143 120.4074 121.4665 116.5256 121.9938 119.8137 119.8019 120.3701 111.2469 110.9428 111.3987 107.6754 107.7444 107.6573 111.1913 110.9744 111.3848 107.6668 107.7283 107.7225 119.9189 117.6705 122.4089 105.2422 108.9611 106.4391 111.9319 111.5925 112.2436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 2 2 18 18 2 2 2 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 35 35 36 36 37 37 38 38 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 4 4 8 8 5 5 8 8 1 1 11 11 12 12 27 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 13 13 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 11 17 11 17 39 40 41 39 40 41 9 19 20 9 19 20 10 21 22 10 21 22 11 12 11 12 8 13 8 13 8 14 8 14 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 4 13 4 13 5 14 5 14 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 17 1 17 17 27 17 27 14 34 14 34 13 34 13 -172.0717 6.5857 82.3418 -99.0008 -46.5595 -166.7549 72.0003 59.7579 -60.4375 178.3177 -83.87 38.5245 154.3226 85.4115 -152.194 -36.3958 -88.9136 33.2093 149.5186 101.8472 -136.0299 -19.7206 80.7437 -99.3027 -110.1238 69.8298 -164.7922 16.6597 2.2738 -176.2744 176.0336 -3.9809 9.3685 -170.6461 178.2731 -59.9609 56.7325 55.7485 177.5146 -65.792 -59.7842 61.9819 178.6753 179.0226 -59.1245 57.146 56.0738 177.9267 -65.8028 -59.4457 62.4072 178.6777 1.5496 -179.8431 -178.4052 0.2021 -0.3622 179.6523 179.5913 -0.3941 -59.9592 59.8833 179.804 178.9811 -61.1763 58.7443 61.3605 -178.797 -58.8763 -59.9591 59.8567 179.8718 179.1111 -61.0732 58.9419 61.5574 -178.6268 -58.6117 -2.0499 179.3665 179.3995 0.8159 179.6009 0.9756 -0.4138 -179.039 179.7085 -0.7524 -1.6417 177.8973 1.4151 -178.1013 -179.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.493079 0.000000 5.197032 6.331519 0.000000 3.050974 4.476470 2.748291 0.000000 5.981795 6.509463 3.023518 4.928404 0.000000 5.916645 7.039780 1.491163 3.418638 3.636944 0.000000 6.311657 7.381423 1.495403 3.965863 3.025382 2.515797 0.000000 4.098343 5.062224 1.449561 2.458171 2.471724 2.468677 2.481020 0.000000 6.692768 7.595060 2.583427 4.657235 3.239854 1.539447 3.243633 3.120422 0.000000 7.027078 8.250531 2.460927 4.348809 4.563103 3.236492 1.541128 3.668889 4.270129 0.000000 2.774578 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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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74107 1.22730 0.97832 1.00476 1.12999 0.72490 1.79511 1.79637 1.80522 0.20966 0.21003 0.20842 0.67758 0.69236 0.80440 0.23064 0.42560 0.49984 1.13256 0.85915 0.95402 1.04169 1.05761 1.22258 1.10805 0.40115 0.51352 0.41040 1.15932 0.83087 0.81444 0.81961 0.94474 0.97357 1.11164 0.11924 0.17324 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0.67379 0.90636 0.89935 0.91651 0.19330 0.18194 0.21336 1.17435 0.81401 0.75146 0.53014 0.96107 0.75786 0.90776 0.07923 0.20324 -0.00565 1.17420 0.81420 0.72515 0.79636 0.96065 0.84338 0.95004 0.28204 0.12649 0.23350 0.51425 0.29379 0.51159 0.25168 0.51857 0.31262 0.50973 0.25323 0.51269 0.25214 0.52041 0.30783 0.51279 0.28049 0.51596 0.28643 0.51915 0.25514 0.51441 0.27301 0.51315 0.26663 0.51399 0.26190 0.51480 0.27446 0.51425 0.26967 0.51468 0.26235 0.50571 0.20858 0.50837 0.19982 0.49020 0.18804 0.50429 0.20625 0.50319 0.21055 0.50028 0.19357 0.50729 0.21050 0.51200 0.24232 -6.1994 1.9832 -1.2037 6.6193 -136.3034 -115.9785 -107.9970 16.0275 -9.0768 -7.6286 -16.2104 4.1144 12.0960 16.0275 -9.0768 -7.6286 -221.8509 -6.7426 41.3645 -21.8048 50.5421 -24.2025 -16.1035 -10.5137 2.9840 -3.0613 -6365.8834 -1683.2436 -1042.2517 330.4384 -229.3158 47.8433 123.4640 -80.7144 37.4235 -1201.9166 -1067.9563 -464.2242 6.2528 -32.9088 35.5460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678440 0.000000 5.373454 6.576373 0.000000 3.191160 4.757115 2.805234 0.000000 6.101101 6.658842 2.868969 4.874992 0.000000 6.045648 7.273456 1.478408 3.344744 3.697997 0.000000 6.356666 7.565462 1.478457 3.767158 3.241398 2.546630 0.000000 4.224102 5.259586 1.437332 2.435798 2.439470 2.524016 2.528948 0.000000 7.092569 8.106662 2.560516 4.743403 3.538390 1.553147 3.378541 3.377935 0.000000 6.579929 7.968321 2.543009 3.786760 4.708508 3.406345 1.551361 3.509609 4.548831 0.000000 2.899782 4.158202 2.475476 1.395713 3.744163 3.308134 3.549479 1.434510 4.418089 4.049636 0.000000 4.706333 5.324671 2.505652 3.740082 1.394983 3.492349 3.264403 1.432127 3.803398 4.502288 2.473170 0.000000 1.894317 2.821381 3.764271 2.469238 4.208513 4.590629 4.770193 2.453634 5.502171 5.311216 1.419090 2.813540 0.000000 4.144602 4.346152 3.805590 4.250703 2.447584 4.740433 4.586234 2.480907 5.047065 5.675893 2.855321 1.426727 2.429995 0.000000 8.045985 9.079838 3.911765 5.672416 5.015931 2.569278 4.719740 4.742241 1.543993 5.668974 5.567920 5.241617 6.637573 6.384285 0.000000 7.886660 9.216004 3.902088 5.262381 5.551207 4.744320 2.569550 4.831942 5.657270 1.544395 5.459460 5.589945 6.622187 6.745109 6.753070 0.000000 2.815984 2.959248 4.287007 3.753634 3.724586 5.177362 5.201454 2.849832 5.766193 6.013574 2.468010 2.449441 1.402789 1.404276 6.990310 7.197221 0.000000 1.934194 2.837499 5.802522 3.663932 6.629278 6.773118 6.388451 4.785697 7.980834 6.288705 3.567846 5.309184 2.862118 4.846128 9.091037 7.348310 3.684089 0.000000 6.724666 8.078716 2.117940 3.738718 4.603508 1.111211 2.678025 3.391747 2.179962 3.115414 4.037192 4.464518 5.407297 5.743987 2.767587 4.354487 6.125661 7.292411 0.000000 5.436900 6.679531 2.112305 2.896415 4.225244 1.108438 3.423154 2.654791 2.174174 4.101562 3.001552 3.718032 4.192164 4.738887 2.794256 5.555959 4.920991 6.390120 1.780215 0.000000 7.363123 8.538473 2.132895 4.706858 3.490258 2.669571 1.113215 3.343555 3.075159 2.177041 4.496927 3.884239 5.722752 5.282390 4.309611 2.767911 6.056722 7.487289 2.626838 3.728210 0.000000 6.327943 7.375874 2.112338 4.185342 2.786223 3.407170 1.107458 2.595256 4.045359 2.176771 3.677878 2.914936 4.664840 4.123131 5.504261 2.797405 4.862326 6.211630 3.727444 4.215306 1.780088 0.000000 6.721504 7.544378 2.815965 4.823409 2.968285 2.177504 3.809328 3.155512 1.107085 5.135504 4.216950 3.236866 5.072890 4.324642 2.185381 6.280990 5.120502 7.749816 3.088661 2.503713 3.670685 4.236186 0.000000 7.796217 8.798053 2.800097 5.375647 3.427168 2.185407 3.124327 3.772923 1.110179 4.373226 4.997659 4.032577 6.102274 5.371553 2.182360 5.226450 6.262989 8.499912 2.543560 3.090484 2.503986 3.706231 1.785304 0.000000 5.768596 7.183629 2.784304 3.184517 4.901723 3.833604 2.173133 3.344142 5.135550 1.107397 3.533601 4.408080 4.682378 5.379593 6.297243 2.187856 5.494483 5.290761 3.704009 4.295193 3.085350 2.506797 5.579455 5.125139 0.000000 6.851265 8.341053 2.780276 3.796622 5.338172 3.167190 2.182851 3.933107 4.398475 1.109170 4.346546 5.093481 5.707673 6.301927 5.266197 2.184885 6.555294 6.712080 2.559475 3.778226 2.539047 3.090717 5.150480 4.336352 1.782010 0.000000 4.989330 4.884125 4.690623 5.346635 2.687553 5.583322 5.348640 3.471161 5.657533 6.530353 3.951234 2.188830 3.425930 1.095971 6.979808 7.476794 2.174712 5.657890 6.609052 5.646770 5.930757 4.763224 4.827330 5.882271 6.295243 7.214393 0.000000 8.597286 9.762491 4.216155 5.947363 5.716476 2.836768 4.801217 5.274973 2.201640 5.512789 6.056289 5.943643 7.250650 7.171430 1.106721 6.489659 7.736181 9.509451 2.578373 3.170020 4.286204 5.711092 3.112667 2.547393 6.236239 4.945724 7.829825 0.000000 7.637604 8.650509 4.227624 5.455674 5.452270 2.831407 5.273842 4.853073 2.197602 6.137349 5.431253 5.434637 6.409295 6.424043 1.106468 7.367682 6.844115 8.847396 3.119209 2.602350 5.057886 6.069164 2.546225 3.108661 6.617196 5.675809 7.070283 1.786815 0.000000 8.866579 9.778463 4.749360 6.661364 5.331086 3.535381 5.469811 5.494628 2.202199 6.538599 6.420454 5.759731 7.395518 6.852145 1.104933 7.516670 7.583523 9.969670 3.790221 3.806088 4.937495 6.147002 2.536773 2.532792 7.218019 6.208154 7.303793 1.786362 1.785166 0.000000 8.724249 10.039119 4.214515 5.974984 5.733641 4.822944 2.836976 5.323964 5.497425 2.201365 6.129907 5.999745 7.350916 7.261072 6.481199 1.106817 7.856142 8.328434 4.329679 5.754438 2.577670 3.169956 6.216180 4.903951 3.114198 2.551182 7.931290 6.122806 7.218567 7.149262 0.000000 7.900163 9.098592 4.219928 5.604145 5.335080 5.288104 2.832673 4.906857 6.108894 2.198311 5.582646 5.433279 6.585981 6.479192 7.349261 1.106407 6.996118 7.227549 5.093684 6.108937 3.122815 2.607287 6.581834 5.620291 2.548754 3.110362 7.108624 7.210822 7.984855 8.048381 1.786745 0.000000 8.261822 9.662980 4.734103 5.644596 6.579112 5.502341 3.534919 5.628298 6.538337 2.202357 6.048767 6.497707 7.196492 7.586925 7.533260 1.104901 7.896238 7.558178 4.989923 6.212188 3.788900 3.810276 7.212843 6.177197 2.540573 2.534246 8.367246 7.174786 8.086292 8.353145 1.786230 1.785833 0.000000 2.851853 2.355442 5.383627 4.613930 4.639647 6.237044 6.280709 3.946903 6.780911 7.049616 3.440263 3.462534 2.145984 2.198118 7.952111 8.199403 1.098363 3.750627 7.192182 5.910971 7.141169 5.890304 6.069737 7.299796 6.466030 7.602995 2.547137 8.738284 7.740108 8.503753 8.893514 7.943781 8.864177 0.000000 2.795922 4.445000 3.797931 1.015943 5.783956 4.173241 4.763922 3.360540 5.553847 4.648456 2.115051 4.573433 2.731844 4.873504 6.332343 6.089573 4.121659 3.371397 4.505742 3.544035 5.693755 5.180846 5.608380 6.270401 3.963063 4.562183 5.956581 6.593785 5.970349 7.335463 6.840807 6.454080 6.351592 4.809042 0.000000 4.208418 5.770681 2.376561 1.018538 4.915499 2.767488 3.199831 2.573557 4.285645 3.056488 2.068379 3.997448 3.361526 4.791201 5.157788 4.567129 4.534589 4.539246 2.917191 2.488640 4.051028 3.839757 4.590888 4.844595 2.631794 2.876593 5.869417 5.275245 5.045951 6.195805 5.201357 5.068413 4.929814 5.476982 1.761057 0.000000 6.659231 6.994090 3.882880 5.782060 1.015544 4.635660 4.183015 3.363828 4.270445 5.646462 4.566558 2.099343 4.802327 2.652486 5.662681 6.371961 4.046892 7.210794 5.554472 5.128173 4.341086 3.615500 3.567165 4.095727 5.833454 6.317186 2.458514 6.431921 6.106915 5.814946 6.512014 6.049750 7.417379 4.798602 6.651010 5.892454 0.000000 6.670817 7.398271 2.504330 4.967353 1.016759 3.143953 2.714417 2.624307 2.827805 4.259669 4.048128 2.090296 4.789298 3.359441 4.318802 5.052554 4.532391 7.181492 3.935720 3.876461 2.692491 2.478619 2.486781 2.509331 4.669330 4.794256 3.692119 4.923558 4.910597 4.627465 5.075687 4.964178 6.113932 5.513072 5.929443 4.800560 1.751279 0.000000 2.463227 2.866776 5.939714 4.236463 6.314536 7.052748 6.420000 4.812940 8.145467 6.458092 3.811154 5.061067 2.938905 4.431105 9.369584 7.405746 3.355824 1.099278 7.652185 6.785621 7.508543 6.057203 7.828620 8.573644 5.492388 7.037706 5.099640 9.849165 9.209549 10.180703 8.379037 7.126466 7.696889 3.300294 4.157287 5.085694 6.780170 6.968350 0.000000 2.517434 3.772983 5.221104 3.065987 6.423389 6.213306 5.676493 4.419087 7.530598 5.384950 3.248331 5.164062 3.002435 4.997415 8.639248 6.416618 4.027141 1.101079 6.602544 5.910987 6.783271 5.583848 7.443318 7.996091 4.345802 5.774839 5.908451 8.948925 8.461038 9.571079 7.419554 6.365493 6.551761 4.362405 2.855490 3.798396 7.114989 6.844245 1.823447 0.000000 2.481048 3.105007 6.825390 4.499395 7.719280 7.727659 7.414406 5.844197 8.969847 7.206278 4.568512 6.387984 3.835747 5.864865 10.013677 8.233649 4.631176 1.100086 8.199835 7.273656 8.515983 7.270400 8.750777 9.528666 6.173098 7.567551 6.633084 10.409427 9.704635 10.913228 9.242096 8.134578 8.344410 4.533377 4.016608 5.361351 8.286319 8.273478 1.818971 1.827461 0.000000 0.4955752 0.2109175 0.1890206 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= 227 227 227 227 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 11224 LenP2D= 35167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1144.95688311387 -1144.73008836740 0.226794746474 -1145.15756140674 -0.427473039344 -1145.44026352370 -0.282702116959 -1145.50650458987 -0.066241066171 -1145.51565998581 -0.009155395934 -1145.51925465070 -0.003594664896 -1145.51941907899 -0.000164428287 -1145.51943320010 -0.000014121110 -1145.51943660671 -0.000003406614 -1145.51943733318 -0.000000726465 -1145.51957078170 -0.000133448519 -1145.51957141643 -0.000000634737 -1145.51957126293 0.000000153500 -1145.51957147669 -0.000000213754 -1145.51957148507 -0.000000008382 -1145.51957148608 -0.000000001013 -1145.51957148615 -0.000000000070 -1145.51957148620 -0.000000000051 -1145.51957149 19 1.141834869446e+03 -5.764319542091e+03 1.937783591384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.43904658e+00 7.80245906e-01 -4.73581234e-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 36 37 38 39 40 41 16 8 7 7 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 1 1 1 1 1 1 -0.069648530 0.008401803 -0.119341406 0.112562594 -0.048453383 0.105882096 -0.003420020 -0.004908071 0.019213824 -0.006759581 0.005458989 0.005338702 0.000660494 -0.003770132 -0.007320522 0.004281946 0.004895278 -0.012017320 0.006653351 0.005490277 -0.011728375 0.008256600 0.003886832 -0.013134449 0.004757823 -0.001338355 0.003997390 -0.000725304 0.000292256 0.001065839 -0.005819339 -0.005383625 -0.009107920 -0.007023044 0.002237115 0.012127207 -0.030401828 0.002166835 0.020395186 -0.004674859 0.001922220 -0.001250338 -0.003027767 -0.004110658 0.000797450 -0.003923645 0.005282401 -0.002830963 0.013828907 -0.002319966 0.007086480 0.007087317 0.043217610 -0.005358148 0.000956774 -0.002194945 0.001872583 -0.003960641 0.000677290 0.002360597 -0.003072698 -0.000145042 0.000192582 -0.001112395 -0.004379407 -0.004366291 -0.000529326 0.001310091 -0.000530456 -0.003979721 -0.000480093 -0.001961311 0.001196692 -0.001181321 0.002563800 -0.000859147 -0.001063664 0.000450393 -0.001365903 -0.001569458 0.006921704 -0.004878474 0.003520155 -0.002961260 0.003831747 -0.002298817 -0.004072988 -0.002163520 -0.004330597 0.003729890 -0.005445395 -0.003291994 0.003143684 0.003796915 0.002847478 0.004358650 -0.002486775 0.004133945 -0.004082456 0.000074068 -0.000322749 -0.003771740 0.012779785 0.000586153 -0.005128799 -0.009762518 -0.002465946 0.003682408 0.003716273 -0.000865215 0.010263242 -0.004584154 0.002896773 -0.002930433 0.004035335 -0.006730847 0.003562137 -0.008598987 0.000954763 0.002079292 -0.000253055 0.001426022 -0.009189959 0.119341406 0.020519923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.56989877019 -1145.56993090073 -0.000032130541 -1145.56992660777 0.000004292966 -1145.56993121981 -0.000004612041 -1145.56988498887 0.000046230934 -1145.56988550559 -0.000000516715 -1145.56988536391 0.000000141679 -1145.56988555132 -0.000000187412 -1145.56988556135 -0.000000010027 -1145.56988556243 -0.000000001086 -1145.56988556262 -0.000000000184 -1145.56988556260 0.000000000017 -1145.56988556259 0.000000000012 -1145.56988556 13 1.140614497659e+03 -5.708153221112e+03 1.910661534956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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 V V V V V V V V V V V V V V -88.175329 -18.708244 -14.007019 -14.004186 -13.995879 -9.951412 -9.944817 -9.927429 -9.926197 -9.922720 -9.913045 -9.909241 -9.896541 -9.895847 -9.895174 -9.889402 -9.888574 -9.887926 -7.771885 -5.792336 -5.790929 -5.784455 -0.864988 -0.857850 -0.834521 -0.820438 -0.747513 -0.713665 -0.702124 -0.689857 -0.657150 -0.648264 -0.626754 -0.588362 -0.585542 -0.551823 -0.542322 -0.534799 -0.509021 -0.487065 -0.482202 -0.463181 -0.438337 -0.432589 -0.414315 -0.411141 -0.402079 -0.392568 -0.387611 -0.384170 -0.379444 -0.373191 -0.366749 -0.358941 -0.345430 -0.341640 -0.331858 -0.330012 -0.325852 -0.317579 -0.310840 -0.308259 -0.303084 -0.298016 -0.293175 -0.292030 -0.283308 -0.246650 -0.188605 -0.184906 -0.171211 -0.162688 -0.159485 -0.028006 -0.016438 -0.011918 0.011703 0.012770 0.050503 0.060481 0.075086 0.085977 0.089321 0.091154 0.100383 0.110844 0.115820 0.125258 0.127647 0.129978 0.139211 0.142365 0.144593 0.157906 0.161075 0.165949 0.167284 0.169464 0.174107 0.177886 0.182250 0.185162 0.187007 0.192284 0.194306 0.201452 0.210072 0.219684 0.227807 0.234106 0.237718 0.244761 0.255525 0.264079 0.265211 0.269040 0.271616 0.278568 0.281414 0.287065 0.292657 0.295583 0.307266 0.316520 0.322365 0.328095 0.338901 0.348973 0.359653 0.367843 0.374119 0.376864 0.392507 0.396080 0.406342 0.414383 0.420328 0.423694 0.428831 0.432249 0.437009 0.448615 0.456423 0.465478 0.467063 0.475235 0.490372 0.500768 0.512919 0.518265 0.540779 0.548109 0.566046 0.592155 0.602359 0.626085 0.635610 0.644208 0.663103 0.663479 0.680779 0.699659 0.712182 0.732862 0.747093 0.787035 0.807633 0.826181 0.833959 0.841193 0.863038 0.868787 0.878255 0.897654 0.929524 0.942071 0.948023 0.961984 0.964282 0.982113 0.986453 1.000910 1.012358 1.033451 1.044627 1.059858 1.060952 1.065209 1.081526 1.091289 1.092841 1.100958 1.105994 1.116146 1.136256 1.151513 1.171903 1.176378 1.188321 1.198408 1.215021 1.233619 1.246739 1.273662 1.299095 1.366501 1.383308 1.456562 1.482893 1.518031 1.525691 1.567242 5.096426 5.137750 5.165293 7.490988 22.323150 22.512114 22.519215 22.548980 22.599955 22.616209 22.628968 22.630378 22.652966 22.671389 22.706017 22.730781 22.809920 31.504133 31.526822 31.581391 41.470864 191.747017 121.096665 29.121452 22.046528 22.046548 22.048865 15.955575 15.956091 15.958955 15.958926 15.955400 15.955195 15.952882 15.958155 15.954592 15.958201 15.957663 15.957733 15.954800 18.399338 17.462855 17.466300 17.474733 1.937617 2.321307 1.908089 1.894474 1.666199 1.363507 1.583791 1.868819 1.627334 1.657052 1.439613 1.579896 1.929451 1.432342 1.397581 1.570974 1.468234 1.431418 1.413685 1.295607 1.366155 1.117389 1.336028 1.497342 0.988678 1.218471 1.269348 1.210794 1.191604 1.210472 1.034920 1.506777 1.266812 1.189043 1.177863 1.474958 1.482106 1.388722 1.497283 1.184606 1.246398 1.292957 1.447483 1.495524 1.262917 1.286276 1.727956 2.005767 1.895376 1.794591 1.858196 1.716021 1.708018 2.472286 1.995898 2.433781 1.324829 1.309188 0.945496 1.478880 1.138957 1.312172 1.335260 1.536881 1.369748 1.153670 1.227879 1.116077 1.215746 1.138881 1.266543 1.265822 1.238217 1.061693 1.094886 1.177028 1.117227 0.971214 1.283956 1.365843 1.275160 1.265157 1.326645 1.516959 1.518853 1.483207 1.458063 1.627522 1.605314 1.161024 1.583492 1.184733 1.339901 1.390669 1.361470 1.435597 1.368753 1.381704 1.486358 1.226800 1.563765 1.509944 1.531108 1.463413 1.683425 1.618004 1.678932 1.964505 1.771582 1.975424 1.738761 2.056641 2.054689 2.333288 1.982625 2.305012 2.296510 2.376005 2.423740 2.102074 2.041642 2.189696 2.224547 2.340293 2.209471 2.181395 2.003880 2.164084 2.060822 1.840960 2.313523 2.120122 2.478230 2.475133 2.768851 2.584544 2.166379 2.440462 2.578063 2.430891 2.450095 2.589120 2.374742 2.506402 2.442387 2.473283 2.832162 2.570810 2.947309 3.044755 2.814408 2.929316 2.960788 2.956247 2.930408 2.957929 2.880037 2.907500 2.885783 2.903384 2.984489 2.642418 2.951147 2.658415 2.644805 2.730490 2.731822 2.676302 2.669026 2.855888 2.861137 2.713054 2.769826 2.873028 2.704678 2.768843 2.784124 2.718221 2.682115 2.741358 2.999493 2.675418 2.794514 3.188307 2.857748 3.728069 3.234200 3.748791 4.092908 4.205583 13.855630 13.842239 13.870428 29.789632 57.409006 57.412896 57.413335 57.394487 57.400769 57.407814 57.399772 57.400902 57.375048 57.378525 57.399503 57.399171 57.384502 80.070646 80.071008 80.068754 105.855974 495.394546 1.140614497659D+03 PT77201S 2017-10-24T06:54:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N N 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 H H H H H H 0.838437 -0.700724 -0.234848 -0.654216 -0.642894 -0.385706 -0.345645 0.171188 -0.346419 -0.367716 0.358976 0.343050 -0.575710 -0.458661 -0.708177 -0.698687 -0.173471 -0.906010 0.191961 0.236730 0.168814 0.237036 0.235168 0.171759 0.206725 0.197606 0.225709 0.212578 0.220221 0.224104 0.210744 0.216083 0.222964 0.285704 0.291808 0.321758 0.289461 0.286263 0.306145 0.282213 0.245678 0.00000 -9.95141 -9.94482 -9.92743 -9.92620 -9.92272 -9.91305 -9.90924 -9.89654 -9.89585 -9.89517 -9.88940 -9.88857 -9.88793 -7.77189 -5.79234 -5.79093 -5.78446 -0.86499 -0.85785 -0.83452 -0.82044 -0.74751 -0.71367 -0.70212 -0.68986 -0.65715 -0.64826 -0.62675 -0.58836 -0.58554 -0.55182 -0.54232 -0.53480 -0.50902 -0.48707 -0.48220 -0.46318 -0.43834 -0.43259 -0.41431 -0.41114 -0.40208 -0.39257 -0.38761 -0.38417 -0.37944 -0.37319 -0.36675 -0.35894 -0.34543 -0.34164 -0.33186 -0.33001 -0.32585 -0.31758 -0.31084 -0.30826 -0.30308 -0.29802 -0.29318 -0.29203 -0.28331 -0.24665 -0.18861 -0.18491 -0.17121 -0.16269 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5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74115 1.22717 0.98022 1.00422 1.11920 0.82246 1.79328 1.79479 1.80289 0.21035 0.21091 0.20940 0.64567 0.65814 0.76308 0.33115 0.46626 0.60234 1.13286 0.85899 0.97417 1.02511 0.96632 1.21195 1.07390 0.40472 0.53714 0.44081 1.15905 0.83131 0.78876 0.76171 0.95381 0.97292 1.16959 0.11322 0.17558 0.35639 1.15903 0.83136 0.80933 0.77139 0.99914 1.20357 0.95206 0.23760 0.54718 0.19432 1.15903 0.83137 0.80977 0.77519 0.96774 1.20748 0.97904 0.21541 0.54775 0.20849 1.17437 0.81417 0.73184 0.63623 0.91168 0.83745 0.86652 0.15935 0.09578 0.14329 1.17436 0.81418 0.73146 0.63834 0.88628 0.82517 0.90671 0.14140 0.07382 0.16775 1.17422 0.81403 0.73953 0.33974 0.81546 0.90429 0.89166 -0.08525 0.24442 0.02468 1.17432 0.81424 0.72679 0.60420 0.89847 0.86929 0.88210 0.14571 0.08530 0.15571 1.17433 0.81423 0.72754 0.60123 0.90373 0.86180 0.88167 0.16698 0.07399 0.15116 1.17441 0.81383 0.76283 0.35605 0.93994 0.78628 0.83692 -0.29272 0.17115 0.00839 1.17444 0.81387 0.76740 0.35304 0.87793 0.77657 0.90073 -0.11548 0.18256 -0.12070 1.17430 0.81391 0.72208 0.65611 0.82121 0.90222 0.88447 -0.02050 0.30425 0.24068 1.17427 0.81415 0.73807 0.54669 0.88789 0.84314 0.91668 0.09370 0.28323 0.17591 1.17425 0.81437 0.72337 0.69206 0.90950 0.89117 0.90127 0.20953 0.17605 0.19482 1.17425 0.81437 0.72395 0.68707 0.89842 0.88797 0.91531 0.19007 0.17218 0.22100 1.17438 0.81403 0.75321 0.54533 0.96549 0.74954 0.89900 0.11462 0.20445 -0.04753 1.17434 0.81425 0.72914 0.79404 0.94700 0.76825 0.95865 0.23211 0.13414 0.25301 0.51559 0.29409 0.51438 0.26373 0.51554 0.30198 0.51369 0.25672 0.51340 0.26268 0.51460 0.30510 0.51322 0.27295 0.51431 0.29751 0.51410 0.26704 0.51040 0.28336 0.50998 0.27667 0.51043 0.26812 0.51040 0.28314 0.51019 0.27702 0.51057 0.26856 0.50340 0.20607 0.49532 0.20571 0.48832 0.17126 0.49646 0.20263 0.49349 0.17311 0.50213 0.20914 0.50414 0.24766 0.50579 0.23461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N N 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 H H H H H H 0.617322 -0.625971 -0.282335 -0.704982 -0.701265 -0.370670 -0.359473 0.137215 -0.356143 -0.356652 0.442932 0.389636 -0.498733 -0.473737 -0.686382 -0.684592 -0.172519 -0.804948 0.190320 0.221898 0.182479 0.229597 0.223927 0.180300 0.213834 0.188182 0.218860 0.206236 0.213350 0.221443 0.206450 0.212795 0.220869 0.290525 0.298977 0.340418 0.300911 0.333393 0.288731 0.248202 0.259601 0.00000 -2.74720163e+00 6.44763044e-01 -5.09050284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9827 1.6388 -1.2939 7.2882 -142.4802 -117.6116 -102.4736 11.3831 -7.7921 -4.8022 -21.6250 3.2435 18.3815 11.3831 -7.7921 -4.8022 -258.4373 -12.3278 49.7275 -18.3554 40.2959 -8.5400 -13.4942 -15.5737 6.0061 -4.3046 -6483.2982 -1926.5322 -1029.7800 113.8291 -120.5906 -110.0360 130.7925 -51.5585 68.1262 -1214.6471 -1042.0346 -523.0661 -4.1815 -20.3241 -31.5541 0 -1145.5698856 3.198E-9 4.18E-5 -16.0776934,2.4114706,13.6662229,8.4630585,-5.7932136,-3.5702939 C01[X(C13H23N3O1S1)] -2.7472016 0.644763 -0.5090503 @ -0.000095847 -0.000067390 0.000032002 -0.000001128 0.000029679 -0.000027962 0.000014603 0.000077627 -0.000016464 0.000081917 -0.000097466 -0.000095127 0.000014991 -0.000028477 0.000007799 -0.000010328 0.000015901 0.000027288 -0.000069779 0.000048442 -0.000044108 0.000061937 -0.000065373 0.000063499 0.000032971 -0.000024165 -0.000000156 0.000011991 0.000069015 0.000010423 -0.000069913 0.000086324 0.000087132 -0.000046734 0.000015609 -0.000032358 0.000202391 0.000010943 -0.000056196 0.000055029 0.000029184 -0.000046878 -0.000010218 0.000003889 0.000017459 0.000026204 -0.000025110 -0.000006588 -0.000092784 -0.000037736 0.000060491 -0.000070508 0.000005611 0.000086379 -0.000002331 -0.000006197 -0.000006976 -0.000010414 -0.000013500 -0.000018251 0.000035075 -0.000045762 -0.000020245 0.000002478 0.000014411 0.000020251 -0.000022592 0.000021337 0.000019418 -0.000006784 0.000013727 -0.000002526 -0.000003998 -0.000002192 -0.000007390 -0.000012041 -0.000026866 -0.000002372 -0.000005617 0.000001107 0.000009258 -0.000003833 0.000001869 0.000007114 -0.000005111 -0.000006501 0.000003744 0.000000828 -0.000003131 0.000006764 -0.000001850 0.000013388 -0.000002867 -0.000000326 -0.000003286 -0.000002199 0.000013567 -0.000016059 -0.000006336 -0.000000733 -0.000001432 0.000004516 0.000006343 0.000026780 -0.000002607 -0.000131991 0.000020249 -0.000013699 0.000013442 0.000012398 0.000002314 0.000047940 -0.000010976 0.000018624 0.000025659 -0.000006346 -0.000035995 0.000001966 0.000001050 -0.000020772 0.000025528 -0.000030578 -0.000016405 246.22359999999986 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000189951 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23140.inp" -scrdir="/scratch/" chk=000189951-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 000189951 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 32 16 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000063 0.103082 0.026840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.235837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.3072743186 234 536 234 73 73 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 41 41 41 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 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678440 0.000000 5.373454 6.576373 0.000000 3.191159 4.757115 2.805235 0.000000 6.101102 6.658842 2.868968 4.874992 0.000000 6.045648 7.273456 1.478408 3.344744 3.697998 0.000000 6.356666 7.565462 1.478457 3.767158 3.241398 2.546630 0.000000 4.224102 5.259587 1.437332 2.435798 2.439470 2.524016 2.528948 0.000000 7.092569 8.106662 2.560516 4.743402 3.538390 1.553147 3.378540 3.377935 0.000000 6.579929 7.968321 2.543009 3.786760 4.708508 3.406345 1.551362 3.509609 4.548831 0.000000 2.899783 4.158203 2.475476 1.395712 3.744163 3.308133 3.549479 1.434511 4.418088 4.049636 0.000000 4.706333 5.324670 2.505651 3.740081 1.394983 3.492349 3.264403 1.432126 3.803398 4.502288 2.473170 0.000000 1.894318 2.821381 3.764271 2.469238 4.208512 4.590629 4.770193 2.453635 5.502170 5.311216 1.419091 2.813539 0.000000 4.144603 4.346153 3.805589 4.250704 2.447583 4.740434 4.586233 2.480907 5.047064 5.675893 2.855321 1.426726 2.429995 0.000000 8.045985 9.079838 3.911765 5.672416 5.015931 2.569278 4.719740 4.742241 1.543993 5.668974 5.567920 5.241617 6.637572 6.384284 0.000000 7.886660 9.216004 3.902089 5.262381 5.551207 4.744320 2.569551 4.831941 5.657270 1.544395 5.459460 5.589945 6.622187 6.745109 6.753070 0.000000 2.815984 2.959248 4.287007 3.753634 3.724586 5.177362 5.201454 2.849832 5.766193 6.013574 2.468010 2.449441 1.402788 1.404277 6.990310 7.197221 0.000000 1.934194 2.837500 5.802522 3.663932 6.629278 6.773118 6.388452 4.785697 7.980834 6.288705 3.567846 5.309184 2.862119 4.846128 9.091037 7.348310 3.684088 0.000000 6.724666 8.078717 2.117941 3.738718 4.603509 1.111211 2.678025 3.391747 2.179962 3.115415 4.037192 4.464519 5.407298 5.743987 2.767587 4.354488 6.125662 7.292411 0.000000 5.436900 6.679531 2.112305 2.896415 4.225244 1.108438 3.423154 2.654791 2.174173 4.101562 3.001551 3.718031 4.192164 4.738887 2.794256 5.555959 4.920991 6.390120 1.780215 0.000000 7.363123 8.538473 2.132896 4.706859 3.490258 2.669571 1.113215 3.343554 3.075158 2.177042 4.496926 3.884239 5.722752 5.282390 4.309611 2.767912 6.056722 7.487289 2.626839 3.728210 0.000000 6.327944 7.375874 2.112338 4.185342 2.786223 3.407170 1.107458 2.595256 4.045359 2.176771 3.677878 2.914936 4.664841 4.123131 5.504261 2.797405 4.862327 6.211630 3.727445 4.215305 1.780088 0.000000 6.721504 7.544378 2.815965 4.823408 2.968285 2.177505 3.809327 3.155512 1.107084 5.135504 4.216950 3.236866 5.072890 4.324642 2.185381 6.280990 5.120503 7.749816 3.088661 2.503713 3.670684 4.236186 0.000000 7.796217 8.798053 2.800097 5.375647 3.427169 2.185408 3.124327 3.772923 1.110178 4.373226 4.997658 4.032577 6.102274 5.371552 2.182360 5.226451 6.262989 8.499912 2.543560 3.090484 2.503985 3.706230 1.785304 0.000000 5.768595 7.183629 2.784304 3.184517 4.901722 3.833604 2.173134 3.344142 5.135549 1.107397 3.533601 4.408079 4.682378 5.379592 6.297243 2.187857 5.494483 5.290760 3.704010 4.295193 3.085350 2.506797 5.579454 5.125139 0.000000 6.851265 8.341053 2.780277 3.796622 5.338172 3.167189 2.182851 3.933107 4.398475 1.109169 4.346545 5.093481 5.707673 6.301926 5.266198 2.184885 6.555294 6.712080 2.559475 3.778226 2.539047 3.090716 5.150480 4.336352 1.782010 0.000000 4.989330 4.884125 4.690623 5.346635 2.687552 5.583323 5.348640 3.471161 5.657533 6.530353 3.951235 2.188830 3.425929 1.095970 6.979808 7.476795 2.174712 5.657890 6.609053 5.646770 5.930757 4.763224 4.827330 5.882270 6.295243 7.214392 0.000000 8.597287 9.762492 4.216155 5.947364 5.716476 2.836768 4.801217 5.274973 2.201640 5.512790 6.056288 5.943643 7.250650 7.171431 1.106721 6.489660 7.736182 9.509451 2.578373 3.170020 4.286204 5.711092 3.112667 2.547394 6.236240 4.945724 7.829825 0.000000 7.637604 8.650510 4.227624 5.455674 5.452271 2.831407 5.273841 4.853073 2.197602 6.137349 5.431253 5.434637 6.409295 6.424043 1.106468 7.367682 6.844115 8.847396 3.119208 2.602350 5.057886 6.069164 2.546225 3.108661 6.617196 5.675809 7.070283 1.786815 0.000000 8.866580 9.778463 4.749359 6.661364 5.331087 3.535382 5.469811 5.494627 2.202199 6.538599 6.420454 5.759731 7.395518 6.852145 1.104932 7.516670 7.583524 9.969670 3.790220 3.806088 4.937494 6.147001 2.536773 2.532791 7.218018 6.208154 7.303794 1.786361 1.785166 0.000000 8.724249 10.039119 4.214515 5.974984 5.733641 4.822944 2.836976 5.323964 5.497425 2.201365 6.129907 5.999745 7.350916 7.261072 6.481199 1.106817 7.856142 8.328434 4.329680 5.754437 2.577671 3.169956 6.216180 4.903952 3.114198 2.551181 7.931290 6.122806 7.218566 7.149262 0.000000 7.900163 9.098592 4.219928 5.604145 5.335080 5.288103 2.832673 4.906856 6.108894 2.198311 5.582645 5.433278 6.585981 6.479192 7.349261 1.106407 6.996118 7.227549 5.093684 6.108937 3.122816 2.607287 6.581833 5.620291 2.548754 3.110362 7.108624 7.210822 7.984855 8.048381 1.786746 0.000000 8.261823 9.662981 4.734103 5.644597 6.579113 5.502340 3.534920 5.628298 6.538337 2.202357 6.048767 6.497707 7.196492 7.586925 7.533260 1.104901 7.896238 7.558178 4.989924 6.212188 3.788900 3.810277 7.212843 6.177197 2.540573 2.534245 8.367246 7.174786 8.086292 8.353145 1.786230 1.785834 0.000000 2.851853 2.355442 5.383626 4.613930 4.639647 6.237044 6.280710 3.946904 6.780910 7.049616 3.440263 3.462534 2.145983 2.198118 7.952111 8.199403 1.098363 3.750627 7.192182 5.910971 7.141169 5.890305 6.069737 7.299796 6.466030 7.602995 2.547137 8.738284 7.740108 8.503753 8.893515 7.943781 8.864178 0.000000 2.795922 4.445000 3.797931 1.015942 5.783956 4.173241 4.763922 3.360541 5.553847 4.648455 2.115051 4.573432 2.731845 4.873505 6.332343 6.089573 4.121659 3.371397 4.505742 3.544035 5.693755 5.180847 5.608380 6.270400 3.963063 4.562183 5.956581 6.593785 5.970349 7.335463 6.840807 6.454080 6.351592 4.809043 0.000000 4.208418 5.770681 2.376562 1.018539 4.915500 2.767488 3.199832 2.573557 4.285645 3.056488 2.068379 3.997448 3.361527 4.791201 5.157788 4.567129 4.534590 4.539246 2.917191 2.488640 4.051028 3.839757 4.590888 4.844595 2.631794 2.876593 5.869418 5.275245 5.045952 6.195805 5.201357 5.068413 4.929814 5.476983 1.761057 0.000000 6.659232 6.994091 3.882880 5.782060 1.015545 4.635660 4.183015 3.363828 4.270445 5.646463 4.566559 2.099344 4.802328 2.652486 5.662681 6.371961 4.046893 7.210795 5.554473 5.128173 4.341085 3.615500 3.567165 4.095726 5.833454 6.317186 2.458515 6.431921 6.106915 5.814945 6.512014 6.049750 7.417379 4.798603 6.651011 5.892455 0.000000 6.670817 7.398271 2.504329 4.967353 1.016759 3.143953 2.714417 2.624306 2.827804 4.259669 4.048128 2.090297 4.789298 3.359440 4.318802 5.052554 4.532391 7.181492 3.935720 3.876461 2.692491 2.478620 2.486780 2.509331 4.669330 4.794256 3.692119 4.923558 4.910597 4.627465 5.075687 4.964178 6.113932 5.513072 5.929443 4.800561 1.751279 0.000000 2.463227 2.866776 5.939714 4.236463 6.314537 7.052748 6.420000 4.812941 8.145467 6.458093 3.811155 5.061067 2.938906 4.431106 9.369585 7.405746 3.355824 1.099278 7.652185 6.785621 7.508544 6.057204 7.828620 8.573645 5.492388 7.037706 5.099640 9.849165 9.209550 10.180703 8.379037 7.126466 7.696889 3.300295 4.157287 5.085695 6.780171 6.968350 0.000000 2.517433 3.772983 5.221103 3.065987 6.423387 6.213305 5.676493 4.419086 7.530597 5.384949 3.248330 5.164060 3.002435 4.997414 8.639247 6.416617 4.027140 1.101079 6.602544 5.910987 6.783271 5.583847 7.443317 7.996090 4.345801 5.774838 5.908451 8.948924 8.461037 9.571079 7.419554 6.365492 6.551762 4.362405 2.855489 3.798396 7.114988 6.844244 1.823447 0.000000 2.481048 3.105007 6.825390 4.499395 7.719280 7.727659 7.414407 5.844197 8.969847 7.206279 4.568512 6.387983 3.835748 5.864866 10.013677 8.233649 4.631176 1.100086 8.199836 7.273656 8.515984 7.270401 8.750777 9.528666 6.173098 7.567551 6.633084 10.409427 9.704635 10.913228 9.242096 8.134578 8.344411 4.533377 4.016608 5.361351 8.286320 8.273479 1.818971 1.827462 0.000000 C13H23N3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.22359999999986 AuxInfo=1/0/N:15,16,18,9,10,14,17,6,7,12,13,11,8,5,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:6.3,7.3,10.3,11.3,12.3,13.3,17.1,18.3/rA:41S3O1NNNCCC3CCC3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s3;s3;s6;s7;s4s8;s5s8;s1s11;s12;s9;s10;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s14;s15;s15;s15;s16;s16;s16;s17;s4;s4;s5;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4955752 0.2109175 0.1890206 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= 12561 NPrTT= 61871 LenC2= 11224 LenP2D= 35167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1144.96995132157 -1144.15125197921 0.818699342363 -1144.82739051427 -0.676138535055 -1144.46954077848 0.357849735783 -1145.55980937374 -1.090268595261 -1145.56202110517 -0.002211731423 -1145.56903629945 -0.007015194285 -1145.56964934377 -0.000613044318 -1145.56984958579 -0.000200242019 -1145.56988118247 -0.000031596678 -1145.56988826050 -0.000007078032 -1145.56989083659 -0.000002576086 -1145.56986725117 0.000023585419 -1145.56986656810 0.000000683065 -1145.56986759671 -0.000001028611 -1145.56986771647 -0.000000119759 -1145.56986777849 -0.000000062015 -1145.56986777971 -0.000000001222 -1145.56986777982 -0.000000000107 -1145.56986777980 0.000000000011 -1145.56986778 20 1.140614523823e+03 -5.708152865901e+03 1.910661199979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502054. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.12D+02 7.38D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.46D+02 2.67D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.82D-01 1.15D-01. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 3.20D-04 1.99D-03. 64 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.80D-08 1.05D-05. 6 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.35D-12 9.53D-08. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.12D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.469 3.371 174.923 -6.457 -22.727 165.267 420.089 -17.520 303.741 -20.147 -80.553 323.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13482.500S 2017-10-24T09:59:38.000+02:00 -88.17533 -18.70825 -14.00702 -14.00420 -13.99586 -9.95143 -9.94483 -9.92743 -9.92619 -9.92273 -9.91305 -9.90925 -9.89654 -9.89585 -9.89517 -9.88941 -9.88857 -9.88793 -7.77189 -5.79234 -5.79093 -5.78446 -0.86499 -0.85785 -0.83453 -0.82044 -0.74751 -0.71367 -0.70213 -0.68986 -0.65715 -0.64827 -0.62675 -0.58836 -0.58555 -0.55183 -0.54232 -0.53480 -0.50902 -0.48707 -0.48220 -0.46318 -0.43834 -0.43259 -0.41432 -0.41115 -0.40208 -0.39257 -0.38761 -0.38417 -0.37945 -0.37319 -0.36675 -0.35894 -0.34543 -0.34164 -0.33186 -0.33001 -0.32585 -0.31758 -0.31084 -0.30826 -0.30309 -0.29802 -0.29318 -0.29203 -0.28331 -0.24665 -0.18861 -0.18491 -0.17122 -0.16269 -0.15949 -0.02801 -0.01645 -0.01193 0.01170 0.01277 0.05051 0.06048 0.07510 0.08598 0.08932 0.09116 0.10039 0.11084 0.11582 0.12525 0.12765 0.12998 0.13921 0.14237 0.14459 0.15790 0.16107 0.16596 0.16728 0.16947 0.17409 0.17789 0.18225 0.18516 0.18700 0.19228 0.19430 0.20144 0.21007 0.21968 0.22778 0.23411 0.23771 0.24475 0.25552 0.26404 0.26519 0.26904 0.27161 0.27855 0.28143 0.28703 0.29266 0.29558 0.30726 0.31651 0.32233 0.32808 0.33890 0.34896 0.35963 0.36783 0.37411 0.37688 0.39250 0.39612 0.40633 0.41437 0.42032 0.42368 0.42882 0.43224 0.43701 0.44861 0.45639 0.46545 0.46708 0.47525 0.49033 0.50076 0.51296 0.51824 0.54073 0.54809 0.56603 0.59217 0.60234 0.62610 0.63561 0.64417 0.66302 0.66342 0.68076 0.69963 0.71222 0.73287 0.74709 0.78703 0.80763 0.82616 0.83396 0.84119 0.86304 0.86879 0.87824 0.89768 0.92952 0.94208 0.94805 0.96200 0.96429 0.98213 0.98645 1.00091 1.01235 1.03343 1.04461 1.05986 1.06094 1.06520 1.08152 1.09128 1.09284 1.10095 1.10599 1.11615 1.13624 1.15150 1.17190 1.17635 1.18831 1.19836 1.21500 1.23360 1.24668 1.27366 1.29907 1.36647 1.38329 1.45651 1.48289 1.51802 1.52565 1.56723 5.09641 5.13772 5.16529 7.49098 22.32314 22.51212 22.51922 22.54897 22.59995 22.61621 22.62897 22.63038 22.65297 22.67140 22.70601 22.73077 22.80991 31.50412 31.52681 31.58141 41.47086 191.74701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O N N 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 H H H H H H 0.617370 -0.625963 -0.282352 -0.704963 -0.701162 -0.370689 -0.359089 0.137391 -0.356184 -0.356829 0.442738 0.389391 -0.498838 -0.473598 -0.686377 -0.684530 -0.172464 -0.804996 0.190303 0.221915 0.182382 0.229520 0.223939 0.180294 0.213860 0.188189 0.218843 0.206252 0.213345 0.221448 0.206440 0.212778 0.220863 0.290490 0.298971 0.340421 0.300925 0.333379 0.288751 0.248232 0.259603 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 S O N N N C C C C C C C C C C C C C 0.617370 -0.625963 -0.282352 -0.065571 -0.066858 0.041529 0.052813 0.137391 0.048049 0.045219 0.442738 0.389391 -0.498838 -0.254755 -0.045332 -0.044449 0.118027 -0.008410 0.00000 -2.69362428e+00 9.64302323e-01 -1.91816783e-01 2.44468538e+02 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