Gaussian 09 GINC-KIMIK2034 CBGUSER 000219756 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 286.2260999999998 0 1 AuxInfo=1/0/N:18,23,21,22,20,19,16,14,15,13,11,17,12,10,6,9,8,7,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s1;s3s6;s9;s9;s10;s10;s12;s4s5;s12;s13;s16s19;s14;s15;s21s22;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9113.inp" -scrdir="/scratch/" chk=000219756.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 000219756 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 4 4 5 5 6 6 6 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 23 3 7 10 8 9 24 11 7 17 8 17 7 8 11 12 13 14 15 25 16 18 19 26 21 27 22 28 20 29 30 31 32 33 20 34 35 23 36 23 37 38 1.3839 1.4052 1.4435 1.3823 1.4408 1.0207 1.3456 1.3754 1.3557 1.3749 1.3731 1.4423 1.428 1.4369 1.4182 1.4031 1.4044 1.4084 1.0785 1.4007 1.4945 1.3966 1.0928 1.3972 1.0943 1.3949 1.0921 1.3978 1.0895 1.1045 1.0984 1.1001 1.1 1.3966 1.0893 1.0887 1.3976 1.0902 1.3994 1.0898 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 8 8 9 1 7 8 7 7 8 1 1 4 2 2 5 2 2 12 1 1 14 3 3 6 9 9 16 9 9 19 10 10 21 10 10 22 12 12 20 4 4 5 12 12 12 31 31 32 13 13 20 16 16 19 14 14 23 15 15 23 21 21 22 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 10 10 9 24 24 11 17 17 8 11 11 4 6 6 5 6 6 12 13 13 14 15 15 6 25 25 16 18 18 19 26 26 21 27 27 22 28 28 20 29 29 5 30 30 31 32 33 32 33 33 20 34 34 19 35 35 23 36 36 23 37 37 22 38 38 109.8785 120.4667 129.6525 126.2191 117.3511 116.1022 108.4716 114.0751 118.5945 116.9585 105.2826 137.7585 129.9776 106.2666 123.7557 121.0713 119.6789 119.2494 118.4307 120.8853 120.6343 119.9874 119.2234 120.7891 110.1007 122.4067 127.4924 118.4038 121.7435 119.8524 119.706 120.3826 119.9062 119.0222 121.356 119.621 119.1471 120.5749 120.2776 120.9754 119.5515 119.4718 127.3637 117.0581 115.5781 111.786 111.7291 112.0709 108.3907 106.411 106.1273 120.2355 119.5732 120.1912 120.0408 119.8509 120.1079 120.6824 119.2947 120.0229 120.5296 119.511 119.9594 119.8292 120.1214 120.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 3 3 10 10 3 3 7 7 9 9 24 24 8 8 24 24 1 1 17 17 7 7 17 17 8 8 8 8 11 11 7 7 11 11 7 7 8 8 2 2 13 13 2 2 12 12 1 1 15 15 1 1 14 14 9 9 18 18 9 9 9 16 16 16 9 9 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 3 3 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 7 7 17 17 8 8 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 11 11 4 6 4 6 14 15 14 15 5 6 5 6 12 13 12 13 6 25 1 6 5 30 2 6 4 30 1 4 1 4 2 5 2 5 3 25 3 25 16 18 16 18 19 26 19 26 21 27 21 27 22 28 22 28 20 29 20 29 31 32 33 31 32 33 20 34 20 34 23 36 23 36 23 37 23 37 19 35 19 35 16 35 16 35 22 38 22 38 21 38 21 38 -0.0463 -179.5453 -179.8652 0.0264 -0.426 179.4656 -168.6575 11.2343 11.9544 -168.1538 -2.7531 177.4604 -175.8948 4.3188 -141.7357 40.8116 31.4811 -145.9715 0.0474 179.9246 179.4609 -0.4139 0.2492 -179.8488 179.638 -0.5747 0.2463 -179.657 -179.7982 0.1019 0.0019 179.902 -179.7982 0.4114 0.4885 -179.3018 -0.0305 -179.8998 179.7045 -0.1648 -176.8246 3.3483 0.6346 -179.1924 177.2377 -3.5902 -0.1588 179.0133 -179.9108 -0.2439 0.1992 179.866 -179.9415 -0.1476 -0.0506 179.7432 -0.6057 179.8077 179.2248 -0.3619 -70.3083 51.3626 170.3265 109.867 -128.462 -9.4981 -0.3605 179.6318 -179.5366 0.4557 -0.1994 179.8351 -179.8722 0.1624 -0.1006 179.9641 -179.8951 0.1697 0.1009 -179.6879 179.6879 -0.1009 0.3926 -179.8192 -179.5996 0.1886 0.0517 -179.9544 -179.9831 0.0108 0.1009 -179.893 -179.9642 0.0419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11575 LenP2D= 36762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00544 0.01049 0.01412 0.01502 0.01537 0.01652 0.01661 0.01738 0.01758 0.01795 0.01872 0.01928 0.01941 0.02012 0.02014 0.02023 0.02060 0.02075 0.02093 0.02103 0.02109 0.02109 0.02119 0.02122 0.02123 0.02127 0.02131 0.02138 0.02175 0.02356 0.02818 0.04885 0.07000 0.07200 0.13499 0.15766 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16015 0.16020 0.16072 0.16190 0.21963 0.22003 0.22014 0.22466 0.22873 0.23494 0.23611 0.24121 0.24452 0.24613 0.24940 0.25001 0.25033 0.25402 0.25984 0.30188 0.32512 0.33238 0.33665 0.33681 0.33940 0.34342 0.34409 0.34580 0.34791 0.34839 0.34865 0.34896 0.34986 0.35047 0.35453 0.36496 0.37767 0.38555 0.40151 0.40230 0.40616 0.41344 0.41617 0.41828 0.43339 0.44249 0.44321 0.44892 0.44936 0.45413 0.45721 0.45973 0.46154 0.46349 0.47103 0.47763 0.49220 0.50266 0.52168 0.53708 0.54039 0.69288 RFO step: Lambda=-1.41331135D-07. 1 2 0.00092780 0.00000049 0.00000037 0.00000008 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 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 2.66059 2.63614 2.71577 2.61155 2.69412 1.93028 2.56085 2.59131 2.56700 2.58831 2.58945 2.70587 2.71732 2.70791 2.70915 2.68259 2.67865 2.67783 2.05893 2.66990 2.87475 2.66512 2.06114 2.66709 2.06434 2.66398 2.06364 2.67100 2.07215 2.06739 2.09654 2.09660 2.08273 2.66826 2.07041 2.06947 2.67081 2.07039 2.67354 2.07036 2.06987 1.93158 2.07635 2.27525 2.29619 1.99214 1.99486 1.85194 1.96694 2.06376 2.03396 1.83663 2.41259 2.23997 1.86135 2.18186 2.11876 2.08557 2.07886 2.03502 2.14661 2.10155 2.10202 2.07429 2.10688 1.94327 2.06501 2.27490 2.06474 2.11920 2.09924 2.08951 2.07106 2.12262 2.07790 2.08833 2.11695 2.08263 2.08162 2.11894 2.12317 2.07054 2.08948 2.24099 2.02735 2.01485 1.96082 1.96105 1.92809 1.88410 1.86235 1.86200 2.10642 2.07896 2.09780 2.08098 2.09687 2.10533 2.10978 2.07767 2.09574 2.10593 2.08150 2.09575 2.08326 2.10049 2.09944 0.00097 -3.14111 3.14146 -0.00072 0.00043 3.14144 -3.14137 0.00015 -0.00038 3.14114 -0.00096 3.14048 3.14062 -0.00112 3.13999 -0.00164 -0.00159 3.13996 -0.00084 3.14140 3.14124 0.00033 -0.00004 3.14148 -3.14141 0.00034 -0.00030 3.14137 -3.14131 -0.00028 0.00019 3.14122 -3.14152 -0.00008 0.00019 -3.14155 0.00042 3.14126 -3.14129 -0.00045 3.14128 -0.00030 -0.00027 3.14133 -3.14122 0.00072 0.00033 -3.14091 3.14152 -0.00013 0.00000 3.14154 -3.14152 0.00004 0.00000 3.14156 0.00002 -3.14149 -3.14158 0.00010 -1.06450 1.06421 3.14130 2.07710 -2.07738 -0.00029 -0.00014 -3.14144 3.14109 -0.00021 0.00003 -3.14152 -3.14151 0.00012 -0.00003 -3.14157 -3.14159 0.00005 0.00016 -3.14153 -3.14151 -0.00002 -0.00011 3.14159 3.14120 -0.00029 -0.00006 -3.14158 3.14150 -0.00003 0.00006 3.14158 -3.14158 -0.00006 0.00010 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00005 -0.00002 -0.00002 -0.00006 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00006 -0.00005 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00007 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00003 0.00003 0.00006 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00003 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00010 -0.00003 -0.00007 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00010 0.00007 0.00003 0.00005 -0.00006 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 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-0.00002 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00006 -0.00010 0.00004 0.00011 -0.00007 -0.00004 -0.00013 0.00004 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00010 -0.00009 -0.00001 -0.00003 0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00009 -0.00016 0.00007 0.00003 0.00001 -0.00004 -0.00001 -0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00005 -0.00010 0.00002 0.00009 -0.00011 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00148 -0.00084 0.00052 0.00118 -0.00022 0.00044 0.00015 0.00024 0.00094 0.00103 -0.00016 0.00007 -0.00042 -0.00019 -0.00099 -0.00117 -0.00073 -0.00091 0.00120 0.00072 0.00059 -0.00018 0.00013 -0.00003 0.00015 -0.00008 0.00000 0.00015 -0.00051 0.00012 -0.00042 0.00021 -0.00020 0.00002 -0.00033 -0.00011 -0.00050 0.00006 -0.00038 0.00018 -0.00022 -0.00012 -0.00005 0.00006 0.00022 0.00012 0.00004 -0.00006 0.00008 0.00006 0.00000 -0.00003 -0.00008 -0.00010 0.00001 -0.00001 0.00002 0.00000 -0.00009 -0.00011 0.00141 0.00149 0.00150 0.00152 0.00160 0.00161 0.00000 -0.00014 0.00011 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 0.00004 0.00003 -0.00004 -0.00002 0.00010 0.00012 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00002 2.66072 2.63612 2.71571 2.61156 2.69405 1.93028 2.56089 2.59134 2.56703 2.58831 2.58939 2.70588 2.71734 2.70786 2.70913 2.68261 2.67865 2.67782 2.05891 2.66986 2.87474 2.66508 2.06116 2.66706 2.06435 2.66394 2.06364 2.67099 2.07214 2.06742 2.09651 2.09656 2.08272 2.66823 2.07041 2.06945 2.67079 2.07038 2.67352 2.07035 2.06985 1.93165 2.07625 2.27529 2.29629 1.99207 1.99482 1.85180 1.96698 2.06381 2.03395 1.83664 2.41259 2.24002 1.86133 2.18184 2.11886 2.08547 2.07886 2.03499 2.14668 2.10152 2.10204 2.07427 2.10688 1.94336 2.06486 2.27497 2.06477 2.11921 2.09920 2.08950 2.07100 2.12269 2.07789 2.08834 2.11695 2.08262 2.08163 2.11894 2.12316 2.07055 2.08948 2.24094 2.02733 2.01491 1.96087 1.96095 1.92811 1.88419 1.86225 1.86205 2.10645 2.07894 2.09780 2.08097 2.09688 2.10534 2.10977 2.07769 2.09573 2.10593 2.08151 2.09575 2.08327 2.10048 2.09943 -0.00051 3.14123 -3.14121 0.00046 0.00021 -3.14131 -3.14121 0.00039 0.00056 -3.14102 -0.00112 3.14055 3.14020 -0.00131 3.13900 -0.00281 -0.00233 3.13905 0.00035 -3.14107 -3.14136 0.00015 0.00009 3.14145 -3.14126 0.00026 -0.00030 3.14152 3.14136 -0.00016 -0.00023 3.14143 3.14146 -0.00006 -0.00014 3.14153 -0.00008 3.14131 3.14152 -0.00027 3.14106 -0.00042 -0.00032 3.14138 -3.14100 0.00084 0.00037 -3.14097 -3.14158 -0.00007 0.00000 3.14151 3.14159 -0.00005 0.00000 3.14155 0.00004 -3.14149 3.14152 -0.00001 -1.06309 1.06570 -3.14039 2.07862 -2.07578 0.00132 -0.00014 -3.14158 3.14120 -0.00024 0.00001 -3.14154 -3.14150 0.00013 -0.00002 -3.14159 -3.14157 0.00005 0.00019 -3.14152 -3.14147 0.00001 -0.00014 3.14157 3.14130 -0.00017 -0.00003 -3.14157 3.14153 -0.00002 0.00003 3.14158 -3.14159 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.005147 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.616906e-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 2 2 2 3 4 4 5 5 6 6 6 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 23 3 7 10 8 9 24 11 7 17 8 17 7 8 11 12 13 14 15 25 16 18 19 26 21 27 22 28 20 29 30 31 32 33 20 34 35 23 36 23 37 38 1.4079 1.395 1.4371 1.382 1.4257 1.0215 1.3551 1.3713 1.3584 1.3697 1.3703 1.4319 1.4379 1.433 1.4336 1.4196 1.4175 1.417 1.0895 1.4129 1.5213 1.4103 1.0907 1.4114 1.0924 1.4097 1.092 1.4134 1.0965 1.094 1.1094 1.1095 1.1021 1.412 1.0956 1.0951 1.4133 1.0956 1.4148 1.0956 1.0953 -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 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 3 3 7 8 8 9 1 7 8 7 7 8 1 1 4 2 2 5 2 2 12 1 1 14 3 3 6 9 9 16 9 9 19 10 10 21 10 10 22 12 12 20 4 4 5 12 12 12 31 31 32 13 13 20 16 16 19 14 14 23 15 15 23 21 21 22 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 10 10 9 24 24 11 17 17 8 11 11 4 6 6 5 6 6 12 13 13 14 15 15 6 25 25 16 18 18 19 26 26 21 27 27 22 28 28 20 29 29 5 30 30 31 32 33 32 33 33 20 34 34 19 35 35 23 36 36 23 37 37 22 38 38 110.6716 118.966 130.3624 131.5618 114.1411 114.2971 106.1081 112.6971 118.2448 116.5372 105.2314 138.2314 128.3408 106.6477 125.0115 121.3957 119.4941 119.1101 116.5978 122.992 120.4102 120.4369 118.8481 120.715 111.3413 118.3166 130.3421 118.3008 121.4214 120.2778 119.7198 118.663 121.6172 119.0548 119.6527 121.2925 119.3258 119.268 121.4061 121.6487 118.633 119.7183 128.3993 116.1585 115.4422 112.3467 112.3596 110.4714 107.951 106.7051 106.6849 120.6889 119.1157 120.1954 119.2315 120.1417 120.6268 120.8812 119.0419 120.0769 120.661 119.2611 120.0779 119.362 120.3491 120.2889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 3 3 10 10 3 3 7 7 9 9 24 24 8 8 24 24 1 1 17 17 7 7 17 17 8 8 8 8 11 11 7 7 11 11 7 7 8 8 2 2 13 13 2 2 12 12 1 1 15 15 1 1 14 14 9 9 18 18 9 9 9 16 16 16 9 9 26 26 10 10 27 27 10 10 28 28 12 12 29 29 13 13 34 34 14 14 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 3 3 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 7 7 17 17 8 8 17 17 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 11 11 4 6 4 6 14 15 14 15 5 6 5 6 12 13 12 13 6 25 1 6 5 30 2 6 4 30 1 4 1 4 2 5 2 5 3 25 3 25 16 18 16 18 19 26 19 26 21 27 21 27 22 28 22 28 20 29 20 29 31 32 33 31 32 33 20 34 20 34 23 36 23 36 23 37 23 37 19 35 19 35 16 35 16 35 22 38 22 38 21 38 21 0.0557 180.0275 -180.0076 -0.0413 0.0248 -180.0089 -179.9871 0.0088 -0.0217 -180.0259 -0.0552 179.9362 179.9443 -0.0644 179.9082 -0.0941 -0.0913 179.9065 -0.0483 -180.0109 -180.0203 0.0191 -0.0021 179.9937 -179.9893 0.0194 -0.0172 179.987 180.016 -0.0163 0.0111 179.9789 180.0041 -0.0044 0.0111 180.0026 0.0238 179.9807 180.0173 -0.0258 179.9822 -0.0174 -0.0156 179.9848 -179.9786 0.0413 0.019 -179.9611 -180.0042 -0.0072 0.0 179.9971 180.004 0.0025 -0.0001 179.9984 0.0013 -179.9941 180.0009 0.0055 -60.9915 60.9746 -180.017 119.0089 -119.025 -0.0166 -0.0081 -179.9915 179.9714 -0.012 0.0018 -179.9961 -179.9952 0.0069 -0.0015 -179.9987 -179.9999 0.0028 0.0094 -179.9965 -179.9952 -0.0012 -0.006 179.9999 179.9773 -0.0168 -0.0034 -179.9995 179.9945 -0.0017 0.0032 179.9994 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2260999999998 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1.092029 10.465800 6.276287 8.582480 10.537440 11.145002 3.918606 2.187291 3.451040 6.550700 4.284780 8.801286 4.338003 0.000000 9.231264 4.594412 8.742819 8.731396 6.461668 6.992366 8.306113 5.921962 3.435569 10.664538 7.387680 2.164098 3.918622 11.368735 11.493088 1.096536 7.831867 2.728027 3.431646 2.176430 12.777213 12.886015 13.486659 4.605345 6.939191 5.009088 10.909066 11.129616 0.000000 4.546262 4.485428 5.561041 2.086252 2.088676 3.811780 3.265760 3.317871 5.031017 5.231333 5.195890 6.462380 4.570917 4.833696 6.640525 7.293870 1.094018 7.313306 5.718593 6.995656 6.016077 7.532385 7.275519 5.322014 6.102755 3.549582 3.836404 7.153195 8.369387 0.000000 6.562668 2.880311 5.786305 6.834711 5.213329 4.583304 5.992907 4.104635 2.927568 7.969870 4.491197 2.197377 4.264534 8.922068 8.565613 3.287431 6.402593 1.109439 4.900029 4.519460 10.274502 9.968559 10.754689 2.212646 3.832106 5.014104 8.716831 8.055749 3.496952 7.276212 0.000000 6.561949 2.880015 5.784211 6.835765 5.214911 4.582671 5.992897 4.105052 2.927672 7.969349 4.489023 2.197562 4.264825 8.922372 8.564360 3.287690 6.404289 1.109473 4.900345 4.519734 10.274785 9.967515 10.754361 2.210763 3.828382 5.014563 8.717727 8.053762 3.497168 7.278479 1.794580 0.000000 8.021228 3.951446 7.243460 8.150657 6.286282 5.965409 7.388883 5.309992 3.483305 9.443765 5.930228 2.168335 4.644320 10.376078 10.046135 2.625772 7.575783 1.102132 4.853752 4.038166 11.744520 11.455811 12.245824 3.444722 5.230266 5.602383 10.125757 9.515044 2.341677 8.365049 1.774401 1.774195 0.000000 8.732235 4.661371 8.925674 7.113925 4.719036 6.645326 7.412224 5.207549 3.435653 9.976483 7.761870 3.940046 2.166348 10.138789 11.188434 3.434222 5.816076 5.461225 1.095615 2.179489 11.486076 12.413471 12.558780 5.485121 7.930965 2.515376 9.331439 11.241441 4.342288 5.783451 5.975619 5.976041 5.929068 0.000000 9.979276 5.354143 9.829701 8.847840 6.395219 7.730356 8.810148 6.388298 3.929892 11.348968 8.521637 3.454964 3.446603 11.771332 12.396909 2.179810 7.684323 4.724525 2.183680 1.095117 13.169186 13.725305 14.090297 5.816076 8.362868 4.360209 11.105597 12.239617 2.506933 7.900703 5.410775 5.411047 4.709741 2.520924 0.000000 4.640185 8.817480 5.864106 4.763700 7.214770 6.545642 5.137036 7.476311 10.011048 3.428115 6.847291 11.245957 10.163544 2.166466 3.922319 12.453674 5.972253 11.421892 11.502200 12.585403 1.095601 3.436885 2.179427 9.073278 7.866515 9.338898 2.510741 5.014153 13.397744 6.111632 11.056631 11.057364 12.508675 11.777228 13.609715 0.000000 4.622303 9.217897 4.840395 6.585923 8.684873 6.828944 5.945484 8.218084 10.632044 3.430342 6.195319 11.483422 11.330765 3.927094 2.167360 12.872862 7.925216 11.076367 12.739434 13.461678 3.436650 1.095588 2.180726 8.981948 6.794115 10.849671 5.019384 2.514398 13.582483 8.598401 10.546688 10.545222 12.023033 13.348232 14.555623 4.346464 0.000000 5.357622 10.017110 6.152115 6.479660 8.881008 7.591316 6.360329 8.800046 11.350755 3.920614 7.411781 12.421760 11.765850 3.448605 3.445878 13.739543 7.814987 12.302783 13.159320 14.091927 2.182115 2.182772 1.095328 10.029932 8.252938 11.080932 4.358848 4.358215 14.581089 8.193834 11.839494 11.839212 13.334788 13.585931 15.161361 2.515842 2.516300 0.000000 0.9162682 0.1050726 0.0943202 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= 242 243 243 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11539 LenP2D= 36624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 244 245 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -967.046330856855 -967.085729353489 -0.039398496634 -967.312234802856 -0.226505449367 -967.318988774626 -0.006753971770 -967.378338440315 -0.059349665689 -967.382867429794 -0.004528989479 -967.383630453689 -0.000763023895 -967.383685300463 -0.000054846774 -967.383701999216 -0.000016698753 -967.383729152285 -0.000027153069 -967.383729280329 -0.000000128043 -967.383729531445 -0.000000251116 -967.383729709601 -0.000000178156 -967.383729731600 -0.000000021999 -967.383729733108 -0.000000001508 -967.383729733258 -0.000000000151 -967.383729733308 -0.000000000050 -967.383729733291 0.000000000017 -967.383729733 18 9.631147993057e+02 -5.638467678676e+03 2.013270427979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06174706e-01 8.26350694e-01 -8.07441166e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006727202 -0.015228848 0.003835718 0.009107717 -0.007541053 0.004667250 -0.011716485 0.021888339 -0.005599699 -0.010446447 0.002522401 -0.000162463 0.001852634 0.002241230 -0.000530995 -0.011782514 -0.001105596 0.000429716 0.010752272 -0.002659580 0.000855744 -0.003039890 -0.004266859 -0.000843181 -0.011003984 0.006732131 -0.002303538 0.013551565 0.006005724 -0.002369583 0.004871215 -0.018487032 0.004157411 -0.000583701 0.000143634 -0.000150235 -0.007260661 -0.008720629 -0.005683112 0.008625462 -0.009592534 0.004812738 0.007032763 0.008980763 -0.003505894 0.005185137 0.001346460 0.001218693 0.004784047 0.002820036 -0.000525586 -0.002471351 0.008225894 0.006857041 0.000902075 -0.008870455 -0.002758858 0.012180893 -0.002889888 0.000994956 -0.002973808 -0.007515568 0.003144488 -0.006597827 0.005636455 -0.002521323 -0.011483448 -0.002387553 0.000750238 -0.001954106 -0.000309856 0.001366200 -0.002002234 0.009207071 -0.002118304 0.000006499 0.002276860 0.001147395 0.001737919 0.002745520 -0.002051329 0.002824378 -0.000524788 0.000426737 0.002247954 0.003368480 0.002088596 -0.001344272 0.006723535 -0.001402861 -0.003242677 0.005735888 -0.003991784 -0.004866304 0.000500304 0.001202834 0.002973042 -0.000530357 -0.000603791 0.000871398 -0.003585645 -0.001625120 0.004543923 -0.001466323 0.000239619 -0.000811518 -0.003069834 0.001514090 -0.002324014 0.002679368 -0.001299312 -0.004872853 -0.001027698 0.000337504 0.021888339 0.005845856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.392602604776 -967.392632398562 -0.000029793785 -967.392632453072 -0.000000054510 -967.392632488223 -0.000000035152 -967.392632536590 -0.000000048366 -967.392632538860 -0.000000002271 -967.392632538961 -0.000000000101 -967.392632538962 -0.000000000001 -967.392632538999 -0.000000000036 -967.392632539 9 9.626959988821e+02 -5.622086685531e+03 2.005198503293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V -14.095105 -14.059648 -14.046138 -14.013748 -14.008553 -10.011338 -9.989984 -9.973808 -9.959606 -9.957870 -9.951154 -9.937839 -9.926319 -9.914614 -9.909631 -9.909072 -9.908068 -9.906709 -9.906493 -9.906449 -9.905537 -9.903792 -9.899829 -0.985778 -0.926069 -0.891040 -0.825629 -0.806359 -0.780271 -0.760722 -0.740313 -0.710525 -0.688398 -0.677633 -0.672051 -0.637573 -0.626833 -0.607558 -0.585878 -0.572061 -0.550269 -0.542697 -0.526727 -0.512101 -0.496722 -0.476927 -0.467543 -0.455680 -0.438830 -0.434777 -0.426101 -0.413744 -0.411915 -0.402133 -0.399150 -0.392871 -0.386437 -0.384927 -0.383381 -0.373695 -0.371588 -0.359379 -0.346996 -0.329498 -0.321738 -0.318090 -0.316012 -0.306862 -0.305979 -0.280941 -0.267345 -0.264986 -0.247013 -0.245456 -0.227866 -0.224852 -0.215074 -0.206170 -0.193668 -0.090339 -0.064746 -0.041595 -0.038160 -0.029810 -0.023003 0.000502 0.024775 0.080391 0.084103 0.086152 0.096375 0.102192 0.103544 0.107324 0.109088 0.116236 0.130833 0.133360 0.133904 0.137498 0.140887 0.141561 0.149070 0.155991 0.162325 0.165489 0.167490 0.176310 0.185875 0.195641 0.204749 0.212170 0.222313 0.224421 0.229168 0.234160 0.237951 0.238225 0.243660 0.249500 0.256259 0.269010 0.270425 0.272148 0.277774 0.280667 0.284526 0.289566 0.296006 0.302946 0.307886 0.311624 0.313616 0.324441 0.329992 0.334056 0.336138 0.345900 0.352021 0.355930 0.358764 0.364974 0.365596 0.372851 0.375780 0.380278 0.382341 0.382947 0.389591 0.394316 0.395680 0.397870 0.400139 0.405779 0.411169 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235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15925 0.83090 0.83258 0.75131 0.99660 0.92386 1.13378 0.15018 0.08260 0.40381 1.15908 0.83116 0.81832 0.75948 0.97034 0.99527 1.16685 0.10027 0.18009 0.47063 1.16007 0.82999 0.91273 0.82083 1.01401 0.90863 0.89461 0.06758 0.10114 0.29364 1.15974 0.83028 0.88560 0.75809 1.08009 0.96817 0.88584 0.15676 0.02718 0.30690 1.15969 0.83036 0.88031 0.74808 1.09435 0.96203 0.89243 0.20622 0.01065 0.32232 1.17418 0.81392 0.74198 0.48062 0.90882 0.90255 0.85694 -0.05754 -0.05595 0.26377 1.17427 0.81403 0.76424 0.28641 0.86632 0.88949 0.83512 0.06490 -0.02918 0.19772 1.17437 0.81404 0.77191 0.25887 0.88238 0.88734 0.78853 0.02380 -0.00557 0.17579 1.17438 0.81398 0.76098 0.36164 0.80067 0.95022 0.82177 -0.06200 -0.11241 0.20421 1.17437 0.81408 0.76630 0.30445 0.79066 0.96091 0.82768 -0.09205 -0.17145 0.21020 1.17431 0.81408 0.75735 0.55973 0.86076 0.94472 0.81357 0.11354 0.14918 0.23830 1.17435 0.81398 0.75039 0.39953 0.91758 0.87940 0.79304 -0.09632 -0.12270 0.22539 1.17435 0.81403 0.75365 0.54442 0.95041 0.91798 0.75937 0.04237 0.12646 0.23780 1.17435 0.81407 0.75230 0.55795 0.94423 0.92484 0.75904 0.05165 0.13734 0.23569 1.17435 0.81407 0.75121 0.55376 0.91670 0.94324 0.76501 0.04984 0.19670 0.23542 1.17440 0.81406 0.75375 0.53939 0.91612 0.92989 0.76503 0.09102 0.14624 0.25438 1.17446 0.81413 0.78444 0.46631 0.84442 0.96757 0.74529 0.21119 0.15052 0.20635 1.17418 0.81429 0.72007 0.74783 0.93437 0.88004 0.91849 0.29732 0.16086 0.20664 1.17441 0.81411 0.75395 0.54508 0.91493 0.93849 0.75222 -0.01964 0.11969 0.24872 1.17440 0.81417 0.75409 0.52386 0.93703 0.90903 0.76284 0.13691 -0.01172 0.24856 1.17441 0.81412 0.75488 0.53753 0.91484 0.93853 0.75096 -0.01443 0.10976 0.24698 1.17442 0.81414 0.75524 0.52868 0.92227 0.92965 0.75225 0.03623 0.04278 0.24785 1.17441 0.81417 0.75547 0.53225 0.93849 0.90941 0.75648 0.14251 -0.02414 0.24685 0.49880 0.15870 0.51298 0.22968 0.50470 0.17344 0.50612 0.17858 0.51068 0.20409 0.51684 0.25448 0.51580 0.23486 0.50748 0.26251 0.50749 0.26272 0.50986 0.23977 0.51569 0.25666 0.51573 0.25587 0.51561 0.25698 0.51575 0.25602 0.51568 0.25514 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 N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264870 -0.451505 -0.003231 -0.058648 -0.106434 -0.029307 0.136664 0.228563 0.286555 0.414851 -0.425539 0.265365 -0.320837 -0.351442 -0.400291 -0.384279 -0.364693 -0.854080 -0.241973 -0.249154 -0.227578 -0.203508 -0.245904 0.342498 0.257339 0.321853 0.315300 0.285227 0.228679 0.249343 0.230007 0.229781 0.250371 0.227651 0.228405 0.227412 0.228227 0.229181 0.00000 7.16329753e-01 8.71926607e-01 2.47648407e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8207 2.2162 0.0629 2.8689 -115.9473 -122.0415 -141.5268 8.5276 0.4704 0.5954 10.5579 4.4637 -15.0216 8.5276 0.4704 0.5954 -36.2338 -2.1613 -19.2405 18.1527 17.2026 -5.0776 -5.3092 3.5288 -5.6208 0.8955 -11361.3170 -1518.7838 -162.0723 25.6216 -31.6168 2.8990 -12.5851 -56.5211 -17.5677 -2182.4108 -2466.5900 -320.5493 7.1423 -13.3700 0.3614 0 -967.3926325 4.609E-9 3.268E-5 7.8495385,3.3186696,-11.1682082,6.3400428,0.3497029,0.4426889 C01 [X(C18H15N5)] 0.7163298 0.8719266 0.0247648 @ 0.000012594 -0.000143718 0.000082776 0.000021993 0.000026366 -0.000008511 -0.000017775 0.000164399 -0.000110990 0.000028469 -0.000014903 -0.000000671 -0.000074020 -0.000009025 -0.000015096 0.000023840 0.000015891 -0.000028168 -0.000074109 0.000038106 -0.000068632 0.000020137 -0.000025005 0.000043682 -0.000016587 0.000025408 -0.000021900 0.000004571 0.000022445 0.000025082 0.000006192 -0.000060674 0.000075973 -0.000007365 -0.000021213 0.000005711 0.000066033 -0.000023238 -0.000004318 -0.000013269 0.000025912 -0.000010136 -0.000002529 -0.000024221 -0.000002607 -0.000013962 0.000014622 0.000015409 0.000049624 0.000012511 0.000012178 -0.000025451 -0.000023872 0.000001324 -0.000014131 0.000036866 -0.000006180 -0.000009163 -0.000007222 0.000001453 0.000010542 0.000001863 0.000001100 0.000012754 -0.000007386 -0.000007373 0.000018058 0.000007352 0.000004333 0.000000135 -0.000002069 -0.000006256 -0.000013771 -0.000011408 0.000006841 -0.000006514 0.000003735 0.000012159 -0.000006407 -0.000008829 0.000011642 -0.000005602 0.000007297 -0.000001445 -0.000006412 -0.000013745 -0.000002513 -0.000007235 -0.000015750 0.000000735 0.000021274 -0.000002575 0.000008261 0.000027665 -0.000010152 -0.000008805 -0.000009792 0.000010950 -0.000013615 -0.000002006 0.000005734 0.000010190 -0.000011526 0.000000054 -0.000000946 -0.000000233 0.000010552 -0.000000903 0.000003191 -0.000007980 0.000000338 0.000010786 0.000002923 -0.000000121 286.2260999999998 AuxInfo=1/0/N:18,23,21,22,20,19,16,14,15,13,11,17,12,10,6,9,8,7,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s1;s3s6;s9;s9;s10;s10;s12;s4s5;s12;s13;s16s19;s14;s15;s21s22;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000219756 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 286.2260999999998 0 1 AuxInfo=1/0/N:18,23,21,22,20,19,16,14,15,13,11,17,12,10,6,9,8,7,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s1;s3s6;s9;s9;s10;s10;s12;s4s5;s12;s13;s16s19;s14;s15;s21s22;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19645.inp" -scrdir="/scratch/" chk=000219756-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219756 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000161 0.000034 0.009025 0.002946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.480407e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.7995704379 260 612 260 79 79 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 38 38 38 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 0 286.2260999999998 AuxInfo=1/0/N:18,23,21,22,20,19,16,14,15,13,11,17,12,10,6,9,8,7,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s1;s3s6;s9;s9;s10;s10;s12;s4s5;s12;s13;s16s19;s14;s15;s21s22;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702460 0.000000 1.407924 4.479295 0.000000 2.489903 4.247694 3.639728 0.000000 4.121195 2.399584 4.643841 2.456677 0.000000 2.267329 2.436034 2.302862 2.486709 2.420741 0.000000 1.394987 3.711706 2.305404 1.371259 2.745309 1.431888 0.000000 3.605618 1.381973 3.730998 2.865735 1.369673 1.437944 2.440859 0.000000 6.083243 1.425670 5.904805 5.305064 3.043052 3.819747 4.998042 2.560586 0.000000 1.437124 6.118431 2.450992 3.176403 5.278758 3.683862 2.570597 4.960671 7.480419 0.000000 2.208477 3.196762 1.355141 3.607392 3.833514 1.432964 2.276356 2.682297 4.613734 3.563681 0.000000 7.077649 2.432690 6.656180 6.616926 4.451486 4.830983 6.143621 3.777582 1.433619 8.508189 5.306032 0.000000 6.710341 2.500347 6.796512 5.403103 2.948798 4.544717 5.455363 3.119426 1.419565 8.022295 5.604700 2.476030 0.000000 2.477605 6.774341 3.751088 3.031424 5.441989 4.431004 3.062767 5.478289 8.037881 1.417483 4.682245 9.206388 8.351163 0.000000 2.457335 7.070418 2.802692 4.572460 6.547181 4.667018 3.801985 6.050841 8.478365 1.417045 4.135544 9.371715 9.163607 2.463569 0.000000 8.419456 3.723095 8.055521 7.745023 5.423260 6.156675 7.411325 4.988986 2.443764 9.840426 6.709053 1.412850 2.822087 10.464882 10.749267 0.000000 3.623792 3.632312 4.529360 1.358399 1.370277 2.718133 2.272245 2.351605 4.409617 4.500988 4.104483 5.808137 4.248708 4.372639 5.873852 6.792290 0.000000 6.967818 2.865097 6.259429 7.049146 5.227247 4.876334 6.295428 4.213326 2.577482 8.397545 4.924026 1.521255 3.877788 9.296834 9.057419 2.545130 6.496336 0.000000 8.119900 3.773667 8.171969 6.757277 4.302672 5.941637 6.863356 4.524156 2.447293 9.431470 6.946669 2.844449 1.410323 9.734334 10.572131 2.437352 5.544431 4.365612 0.000000 8.890112 4.259245 8.735724 7.821905 5.381320 6.637984 7.735126 5.305931 2.834787 10.265589 7.430712 2.467711 2.452625 10.715632 11.303874 1.413433 6.699325 3.856202 1.411980 0.000000 3.758862 8.182905 4.888907 4.374394 6.815301 5.822911 4.471330 6.889600 9.448996 2.438104 5.958430 10.614189 9.740892 1.411362 2.826731 11.876170 5.682924 10.672834 11.115939 12.117936 0.000000 3.746239 8.426840 4.212397 5.545226 7.718380 6.002620 5.002294 7.348584 9.822347 2.439693 5.542906 10.755771 10.438929 2.831515 1.409716 12.124344 6.894737 10.465999 11.849220 12.635561 2.441304 0.000000 4.262305 8.925979 5.085091 5.475435 7.843959 6.498071 5.282376 7.719203 10.265638 2.825287 6.327752 11.327911 10.707246 2.457047 2.454189 12.648886 6.824720 11.210668 12.105602 13.017297 1.413334 1.414776 0.000000 4.673662 1.021459 4.147262 4.754614 3.275940 2.527951 3.945316 2.026795 2.067444 6.110519 2.794763 2.512463 3.370497 6.955134 6.888051 3.919803 4.378381 2.350187 4.514728 4.743008 8.339233 8.283240 8.934833 0.000000 3.234777 3.269938 2.103384 4.651666 4.516302 2.293875 3.348967 3.213284 4.586374 4.510869 1.089540 4.985944 5.769818 5.710190 4.867842 6.396092 5.010140 4.315924 7.017679 7.295250 6.939313 6.270566 7.188350 2.554396 0.000000 6.245073 2.729498 6.549801 4.623764 2.204688 4.247220 4.906303 2.827443 2.165675 7.465232 5.490207 3.454212 1.090709 7.637117 8.695997 3.912579 3.368791 4.741410 2.188947 3.449284 8.997648 9.903744 10.047805 3.729711 5.858145 0.000000 2.701550 6.347497 4.101276 2.257929 4.713883 4.178374 2.746487 4.989084 7.508456 2.175954 4.760545 8.766077 7.661026 1.092402 3.448206 9.952114 3.516161 9.028552 9.011316 10.076695 2.187900 3.923830 3.452509 6.681191 5.841001 6.863386 0.000000 2.661995 6.886057 2.414913 5.068312 6.743872 4.601896 4.053621 6.036454 8.311523 2.171090 3.756939 9.062715 9.145498 3.445238 1.092029 10.465800 6.276286 8.582480 10.537440 11.145002 3.918606 2.187292 3.451040 6.550700 4.284780 8.801286 4.338003 0.000000 9.231264 4.594413 8.742819 8.731397 6.461669 6.992367 8.306114 5.921963 3.435569 10.664538 7.387680 2.164098 3.918622 11.368736 11.493088 1.096536 7.831867 2.728027 3.431647 2.176430 12.777213 12.886016 13.486660 4.605345 6.939192 5.009089 10.909066 11.129616 0.000000 4.546262 4.485428 5.561041 2.086252 2.088676 3.811781 3.265760 3.317871 5.031017 5.231333 5.195890 6.462380 4.570917 4.833696 6.640525 7.293870 1.094019 7.313306 5.718593 6.995656 6.016078 7.532385 7.275519 5.322015 6.102755 3.549581 3.836405 7.153195 8.369387 0.000000 6.562667 2.880311 5.786305 6.834711 5.213329 4.583303 5.992908 4.104636 2.927567 7.969870 4.491197 2.197377 4.264533 8.922068 8.565613 3.287431 6.402593 1.109439 4.900030 4.519460 10.274501 9.968559 10.754689 2.212645 3.832106 5.014104 8.716831 8.055749 3.496953 7.276212 0.000000 6.561949 2.880015 5.784211 6.835766 5.214912 4.582671 5.992898 4.105053 2.927672 7.969349 4.489024 2.197563 4.264825 8.922372 8.564360 3.287690 6.404289 1.109474 4.900346 4.519734 10.274785 9.967516 10.754361 2.210764 3.828382 5.014563 8.717728 8.053762 3.497168 7.278480 1.794580 0.000000 8.021228 3.951446 7.243460 8.150657 6.286283 5.965409 7.388884 5.309992 3.483304 9.443764 5.930227 2.168335 4.644319 10.376078 10.046134 2.625772 7.575783 1.102132 4.853752 4.038166 11.744520 11.455811 12.245824 3.444721 5.230266 5.602383 10.125757 9.515044 2.341677 8.365049 1.774401 1.774195 0.000000 8.732234 4.661371 8.925674 7.113925 4.719036 6.645325 7.412225 5.207549 3.435653 9.976483 7.761870 3.940046 2.166348 10.138789 11.188434 3.434223 5.816076 5.461225 1.095614 2.179489 11.486076 12.413472 12.558780 5.485121 7.930966 2.515376 9.331440 11.241441 4.342288 5.783450 5.975619 5.976041 5.929068 0.000000 9.979275 5.354143 9.829700 8.847840 6.395219 7.730356 8.810148 6.388297 3.929892 11.348967 8.521636 3.454964 3.446603 11.771332 12.396908 2.179810 7.684323 4.724525 2.183679 1.095117 13.169185 13.725305 14.090296 5.816076 8.362868 4.360209 11.105597 12.239617 2.506933 7.900703 5.410775 5.411047 4.709741 2.520924 0.000000 4.640185 8.817479 5.864105 4.763700 7.214770 6.545641 5.137035 7.476311 10.011047 3.428115 6.847290 11.245957 10.163544 2.166466 3.922319 12.453673 5.972252 11.421892 11.502200 12.585402 1.095601 3.436884 2.179426 9.073277 7.866515 9.338897 2.510741 5.014153 13.397744 6.111632 11.056630 11.057363 12.508674 11.777227 13.609714 0.000000 4.622303 9.217896 4.840395 6.585923 8.684873 6.828944 5.945484 8.218083 10.632043 3.430342 6.195319 11.483422 11.330764 3.927094 2.167360 12.872862 7.925215 11.076367 12.739434 13.461677 3.436650 1.095588 2.180726 8.981948 6.794114 10.849671 5.019384 2.514398 13.582483 8.598401 10.546687 10.545221 12.023033 13.348231 14.555622 4.346464 0.000000 5.357622 10.017110 6.152115 6.479659 8.881008 7.591316 6.360328 8.800045 11.350755 3.920614 7.411781 12.421759 11.765849 3.448604 3.445878 13.739542 7.814987 12.302783 13.159320 14.091926 2.182115 2.182771 1.095328 10.029932 8.252937 11.080931 4.358847 4.358215 14.581089 8.193834 11.839494 11.839212 13.334788 13.585931 15.161361 2.515841 2.516300 0.000000 C18H15N5 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 0 286.2260999999998 AuxInfo=1/0/N:18,23,21,22,20,19,16,14,15,13,11,17,12,10,6,9,8,7,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:38NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s2;s1;s3s6;s9;s9;s10;s10;s12;s4s5;s12;s13;s16s19;s14;s15;s21s22;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162682 0.1050726 0.0943202 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= 14196 NPrTT= 73681 LenC2= 11539 LenP2D= 36624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.45D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 243 244 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -967.071193673771 -967.102368617856 -0.031174944084 -967.326005851201 -0.223637233345 -967.334092653279 -0.008086802077 -967.387066249460 -0.052973596181 -967.391508682029 -0.004442432569 -967.392595244098 -0.001086562069 -967.392635807975 -0.000040563877 -967.392649088000 -0.000013280026 -967.392634173112 0.000014914888 -967.392634001097 0.000000172015 -967.392634484900 -0.000000483803 -967.392634551671 -0.000000066771 -967.392634577972 -0.000000026300 -967.392634579994 -0.000000002022 -967.392634580139 -0.000000000146 -967.392634580168 -0.000000000029 -967.392634580183 -0.000000000015 -967.392634580 18 9.626959917954e+02 -5.622086713858e+03 2.005198517045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540529. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.18D+03 2.34D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.74D+02 3.92D+00. 114 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.26D+00 1.13D-01. 114 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.92D-04 2.49D-03. 92 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.74D-07 3.11D-05. 23 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.77D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.92D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.748 3.622 237.194 0.014 -0.014 90.523 776.028 8.343 536.509 0.009 -0.088 139.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3441.400S 2017-11-27T19:23:27.000+01:00 -14.09511 -14.05965 -14.04614 -14.01375 -14.00855 -10.01134 -9.98998 -9.97381 -9.95961 -9.95787 -9.95115 -9.93784 -9.92632 -9.91461 -9.90963 -9.90907 -9.90807 -9.90671 -9.90649 -9.90645 -9.90554 -9.90379 -9.89983 -0.98578 -0.92607 -0.89104 -0.82563 -0.80636 -0.78027 -0.76072 -0.74031 -0.71053 -0.68840 -0.67763 -0.67205 -0.63757 -0.62683 -0.60756 -0.58588 -0.57206 -0.55027 -0.54270 -0.52673 -0.51210 -0.49672 -0.47693 -0.46754 -0.45568 -0.43883 -0.43478 -0.42610 -0.41374 -0.41192 -0.40213 -0.39915 -0.39287 -0.38644 -0.38493 -0.38338 -0.37369 -0.37159 -0.35938 -0.34700 -0.32950 -0.32174 -0.31809 -0.31601 -0.30686 -0.30598 -0.28094 -0.26734 -0.26499 -0.24701 -0.24546 -0.22787 -0.22485 -0.21507 -0.20617 -0.19367 -0.09034 -0.06475 -0.04159 -0.03816 -0.02981 -0.02300 0.00050 0.02477 0.08039 0.08410 0.08615 0.09637 0.10219 0.10354 0.10732 0.10909 0.11624 0.13083 0.13336 0.13390 0.13750 0.14089 0.14156 0.14907 0.15599 0.16232 0.16549 0.16749 0.17631 0.18587 0.19564 0.20475 0.21217 0.22231 0.22442 0.22917 0.23416 0.23795 0.23823 0.24366 0.24950 0.25626 0.26901 0.27042 0.27215 0.27777 0.28067 0.28452 0.28957 0.29601 0.30295 0.30789 0.31163 0.31362 0.32444 0.32999 0.33406 0.33613 0.34590 0.35202 0.35593 0.35876 0.36497 0.36559 0.37285 0.37578 0.38027 0.38234 0.38295 0.38959 0.39431 0.39568 0.39787 0.40014 0.40579 0.41115 0.41446 0.42393 0.43280 0.43689 0.44136 0.44934 0.46263 0.47203 0.47602 0.48274 0.48802 0.50483 0.52393 0.53393 0.53487 0.54422 0.56532 0.56753 0.58900 0.59071 0.59350 0.61053 0.61269 0.61906 0.62155 0.62672 0.63004 0.63855 0.65522 0.66842 0.66937 0.68275 0.70305 0.71538 0.71871 0.72733 0.73318 0.79826 0.80659 0.82832 0.85547 0.86227 0.88352 0.90022 0.90583 0.91044 0.92632 0.93673 0.95157 0.96604 0.97111 0.99035 1.00262 1.00839 1.02222 1.03162 1.04897 1.05153 1.07222 1.07457 1.08389 1.08868 1.13621 1.15186 1.16614 1.16730 1.18157 1.21386 1.21871 1.23216 1.25173 1.31174 1.33969 1.36232 1.39262 1.40338 1.43685 1.46582 1.48210 1.48484 1.53612 1.56185 22.27888 22.31077 22.36423 22.48235 22.54644 22.55722 22.55896 22.57647 22.58005 22.59535 22.61944 22.63369 22.65818 22.68243 22.69226 22.71723 22.77308 22.78291 31.45953 31.48623 31.49515 31.53460 31.55741 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 N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264879 -0.451500 -0.003230 -0.058659 -0.106449 -0.029307 0.136674 0.228580 0.286537 0.414874 -0.425534 0.265359 -0.320837 -0.351437 -0.400299 -0.384267 -0.364698 -0.854078 -0.241973 -0.249150 -0.227582 -0.203506 -0.245908 0.342499 0.257337 0.321855 0.315295 0.285227 0.228677 0.249341 0.230009 0.229783 0.250371 0.227654 0.228404 0.227412 0.228225 0.229182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N N N C C C C C C C C C C C C C C C C C C -0.264879 -0.109002 -0.003230 -0.058659 -0.106449 -0.029307 0.136674 0.228580 0.286537 0.414874 -0.168197 0.265359 0.001018 -0.036142 -0.115072 -0.155590 -0.115357 -0.143916 -0.014319 -0.020746 -0.000170 0.024719 -0.016726 0.00000 -7.22033485e-01 8.67566172e-01 3.43828899e-04 4.54748215e+02 3.62238263e+00 2.37193802e+02 1.44067737e-02 -1.38752212e-02 9.05234900e+01 -0.0009 -0.0006 0.0003 3.1828 4.9493 10.7270 27.7876 31.8968 46.7295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7333 31.5304 46.6865 65.7474 75.0039 138.6629 139.5730 173.1755 187.4892 196.5531 206.0307 238.4657 254.3820 303.4968 304.7465 322.4524 373.3068 410.8032 412.3146 447.7218 490.2788 505.0087 531.6606 534.4747 554.6735 574.4648 608.6747 615.5949 619.9556 632.4137 648.8626 677.9296 702.3579 703.4190 731.4805 744.1274 768.6830 772.5745 785.2647 788.4575 820.1212 825.2498 860.7570 879.8151 885.0965 934.2452 942.2052 955.0162 958.0736 979.6721 987.6431 992.8571 1005.2688 1006.7881 1019.9897 1037.6896 1042.7521 1043.3109 1052.6777 1095.8143 1104.5894 1140.7958 1172.2405 1173.5908 1190.0019 1194.5765 1227.9552 1245.3675 1264.1044 1297.2636 1301.1307 1327.1927 1334.9433 1363.4578 1366.6005 1384.5728 1395.1725 1396.4496 1412.5682 1436.4668 1445.5193 1454.3447 1462.9588 1484.5999 1488.5510 1490.2035 1517.4952 1530.5439 1577.8620 1596.9850 1604.6250 1612.7790 1623.0902 2950.9761 3018.8482 3088.4123 3122.9943 3130.4339 3137.9669 3142.5058 3161.1169 3161.5086 3162.2714 3175.0588 3188.2067 3188.4482 3205.2958 3543.8725 6.1737 3.8906 4.5707 5.3308 5.3713 4.7013 5.0546 3.3789 6.2620 1.2362 3.8638 4.4506 4.6304 4.5028 5.8076 4.6367 6.3677 2.9712 3.3164 3.0051 6.0528 3.3356 2.5715 6.2274 3.3961 7.3150 7.2795 6.8912 1.5698 6.1771 7.9557 6.2043 2.0945 6.9919 2.9253 6.8394 1.3401 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