Gaussian 09 GINC-KIMIK2034 CBGUSER 000210375 EM64L-G09RevD.01 10-Nov-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 314.3389999999998 0 1 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,12,14,15,7,4,5,6,1,2,3/E:(3,4)(7,8)(16,17)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,16.1,17.1/rA:41SSSOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5574.inp" -scrdir="/scratch/" chk=000210375.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 000210375 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 12 15 3 14 4 5 6 41 11 13 31 9 10 21 22 11 23 24 12 25 26 27 28 29 30 14 32 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.8184 1.7598 2.0567 1.8217 1.6792 1.4241 1.4219 0.9718 1.4965 1.4967 1.0272 1.5333 1.5366 1.1074 1.1075 1.5372 1.1098 1.1071 1.5218 1.1099 1.1099 1.1133 1.1116 1.1097 1.1056 1.5273 1.1144 1.1164 1.1101 1.113 1.3949 1.4002 1.4 1.0886 1.3972 1.0903 1.3978 1.0889 1.4002 1.0891 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 2 2 2 4 4 5 3 11 11 13 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 7 7 7 9 9 27 1 1 1 10 10 29 7 7 7 14 14 32 2 2 2 13 13 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 4 5 6 5 6 6 41 13 31 31 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 14 32 33 32 33 33 13 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 106.3819 102.5851 97.4759 109.8914 109.8138 105.523 106.6561 124.0062 117.238 111.7839 109.7254 109.4385 111.0964 110.0144 109.8624 109.8643 109.9213 105.9541 111.006 110.2015 110.0804 109.456 110.3498 105.6096 111.1016 109.7338 109.7642 110.4707 110.3036 105.3089 109.085 107.681 113.0994 109.892 110.2063 106.7997 110.6331 105.2341 110.758 111.4969 111.9169 106.532 107.0518 108.8959 113.2476 110.2756 111.1055 106.2653 109.6385 110.9627 106.8487 112.3428 110.8929 105.969 123.464 115.3357 121.1715 119.1803 121.2416 119.5775 119.1469 120.9005 119.9526 120.2786 119.7105 120.0106 120.262 119.7989 119.9389 119.9595 120.0772 119.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 15 12 12 14 14 14 3 3 3 2 5 6 13 13 13 31 31 31 11 11 11 31 31 31 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 7 7 7 32 32 32 33 33 33 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 15 15 3 3 3 14 14 14 4 4 4 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 29 30 16 17 4 5 6 13 34 35 41 41 41 9 27 28 9 27 28 14 32 33 14 32 33 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 2 34 35 2 34 35 2 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 40 71.2446 -168.2 -53.4533 20.5778 -161.3565 72.436 -178.0203 -38.3302 -81.5384 43.1382 158.2166 134.1007 20.9847 -112.5645 174.9484 -65.8306 51.9291 53.3459 172.567 -69.6733 167.0743 47.8582 -70.1271 -71.1579 169.6259 51.6407 179.3777 -59.1913 56.899 57.4977 178.9287 -64.981 -58.7738 62.6573 178.7476 179.1979 56.7397 -58.5343 -58.8347 178.7071 63.4331 57.3837 -65.0745 179.6515 175.3969 57.5595 -59.8728 53.5297 -64.3077 178.26 -62.2807 179.8818 62.4496 177.0792 60.3315 -58.8849 -60.8901 -177.6378 63.1458 55.1249 -61.6228 179.1607 -176.9005 59.2268 -59.1502 -58.5784 177.5489 59.1719 58.9796 -64.8931 176.7299 178.1162 -1.6112 0.1595 -179.5679 -177.9633 2.1212 0.1507 -179.7648 -0.2848 179.8836 179.4472 -0.3844 -0.3381 179.8324 179.5782 -0.2513 0.1 -179.881 179.931 -0.05 0.2153 -179.8037 -179.9554 0.0256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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= 15225 NPrTT= 73633 LenC2= 10735 LenP2D= 32032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.03D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00271 0.00285 0.00317 0.00362 0.00373 0.00426 0.00467 0.00505 0.00665 0.00758 0.01216 0.01764 0.01983 0.02092 0.02097 0.02105 0.02106 0.02109 0.02112 0.02128 0.02425 0.03496 0.03522 0.03602 0.04123 0.04502 0.04788 0.04801 0.04828 0.04950 0.04995 0.05381 0.05495 0.05637 0.05676 0.06552 0.08251 0.08294 0.08306 0.08715 0.09106 0.10373 0.11478 0.11731 0.12164 0.12193 0.12252 0.12512 0.12708 0.12736 0.12897 0.13905 0.14328 0.15245 0.16000 0.16000 0.16000 0.16006 0.16071 0.16607 0.18074 0.18926 0.21279 0.21799 0.21914 0.21931 0.21961 0.22004 0.22022 0.22212 0.22640 0.22750 0.23236 0.23527 0.24727 0.25093 0.25516 0.28757 0.28849 0.28913 0.29162 0.29530 0.29988 0.30677 0.31993 0.32174 0.32269 0.32316 0.32457 0.32550 0.32612 0.32628 0.32670 0.32765 0.32880 0.32891 0.32911 0.32987 0.33122 0.33813 0.34735 0.34775 0.34924 0.34974 0.35158 0.39350 0.41676 0.42948 0.43398 0.45773 0.45815 0.46277 0.49759 0.53509 0.58504 1.08192 RFO step: Lambda=-3.02408536D-08. 1 2 0.00071727 0.00000079 0.00000068 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 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 D95 3.57487 3.47603 4.69468 3.53146 3.52143 3.05662 3.07212 1.89686 2.78578 2.77415 1.94308 2.92049 2.92486 2.09732 2.09788 2.91263 2.09202 2.09844 2.90650 2.09190 2.09218 2.09476 2.11320 2.08753 2.08707 2.91065 2.09166 2.10690 2.09932 2.08936 2.67484 2.68103 2.67209 2.06876 2.66757 2.07094 2.67051 2.07113 2.67432 2.07067 2.06960 1.80517 1.64548 1.69001 2.03725 1.86341 1.87288 1.88441 2.07232 1.86740 2.05447 1.98312 1.98456 1.95950 1.91216 1.90784 1.91124 1.91228 1.85805 1.96528 1.92098 1.90441 1.89868 1.90911 1.86252 1.95811 1.91176 1.91495 1.91693 1.90066 1.85877 1.94296 1.88226 1.95490 1.91454 1.90811 1.85880 1.98339 1.79667 1.89673 1.94099 1.96020 1.87617 1.89881 1.88612 1.99237 1.91682 1.90314 1.86571 1.95262 1.86255 1.87603 1.92881 1.95505 1.88478 2.16624 2.02865 2.08782 2.09315 2.11115 2.07882 2.09563 2.09217 2.09539 2.10528 2.08215 2.09574 2.10256 2.08301 2.09759 2.08189 2.10093 2.10037 1.23523 -2.94684 -0.96092 0.31026 -2.86457 1.82445 -2.48102 -0.11524 -1.75959 0.35204 2.37036 2.76975 0.66174 -1.59119 -3.06596 -0.96492 1.07485 0.83474 2.93577 -1.30764 2.87389 0.79348 -1.27952 -1.02740 -3.10782 1.10237 3.13467 -1.02685 1.01143 1.00715 3.12881 -1.11610 -1.02269 1.09898 3.13725 -3.13505 1.01458 -1.01996 -1.00700 -3.14055 1.10809 1.02484 -1.10871 3.13994 3.13519 1.05328 -0.97896 1.00090 -1.08100 -3.11325 -1.02742 -3.10933 1.14161 3.12349 1.10587 -0.99761 -1.02908 -3.04670 1.13300 1.00021 -1.01742 -3.12090 -3.07083 1.13958 -0.96290 -1.00970 -3.08248 1.09823 1.02930 -1.04348 3.13723 3.10900 -0.02075 0.00170 -3.12805 -3.10410 0.04066 0.00583 -3.13258 -0.00580 3.14125 3.12417 -0.01197 -0.00939 3.13934 3.12902 -0.00543 0.00230 -3.14003 3.13840 -0.00394 0.00530 -3.13555 3.13970 -0.00115 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -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 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00006 -0.00005 0.00001 0.00000 -0.00004 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 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 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0.00006 -0.00002 -0.00004 0.00010 0.00003 -0.00006 -0.00001 -0.00008 -0.00010 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00013 0.00082 -0.00058 0.00003 -0.00013 -0.00034 0.00030 -0.00017 0.00017 0.00008 0.00016 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00009 0.00004 -0.00003 -0.00012 -0.00004 -0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00020 -0.00022 0.00051 0.00042 -0.00112 -0.00098 -0.00107 0.00045 0.00048 0.00048 -0.00334 -0.00302 -0.00308 0.00020 0.00022 0.00023 -0.00036 -0.00034 -0.00034 -0.00010 -0.00015 -0.00018 0.00043 0.00038 0.00035 0.00000 0.00003 0.00005 0.00001 0.00005 0.00006 0.00002 0.00005 0.00007 0.00013 0.00014 0.00013 0.00011 0.00011 0.00010 0.00010 0.00011 0.00009 0.00037 0.00031 0.00038 0.00034 0.00029 0.00035 0.00033 0.00027 0.00034 -0.00031 -0.00029 -0.00028 -0.00030 -0.00029 -0.00027 -0.00029 -0.00027 -0.00026 -0.00006 -0.00012 -0.00007 0.00006 0.00001 0.00006 -0.00007 -0.00013 -0.00008 -0.00008 -0.00009 0.00001 0.00000 0.00007 0.00010 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 3.57489 3.47609 4.69467 3.53142 3.52153 3.05665 3.07206 1.89685 2.78571 2.77405 1.94305 2.92048 2.92485 2.09732 2.09788 2.91263 2.09202 2.09844 2.90650 2.09190 2.09218 2.09476 2.11321 2.08753 2.08707 2.91070 2.09167 2.10691 2.09933 2.08935 2.67484 2.68102 2.67209 2.06875 2.66757 2.07094 2.67051 2.07113 2.67431 2.07067 2.06960 1.80519 1.64560 1.69083 2.03667 1.86343 1.87274 1.88407 2.07262 1.86723 2.05465 1.98319 1.98472 1.95953 1.91213 1.90785 1.91123 1.91228 1.85805 1.96524 1.92100 1.90442 1.89872 1.90910 1.86253 1.95808 1.91178 1.91494 1.91693 1.90067 1.85877 1.94297 1.88230 1.95493 1.91453 1.90806 1.85877 1.98340 1.79665 1.89674 1.94098 1.96021 1.87616 1.89887 1.88621 1.99241 1.91678 1.90302 1.86567 1.95261 1.86260 1.87605 1.92881 1.95502 1.88475 2.16622 2.02866 2.08783 2.09315 2.11115 2.07882 2.09562 2.09217 2.09539 2.10527 2.08215 2.09575 2.10256 2.08301 2.09759 2.08190 2.10092 2.10036 1.23504 -2.94704 -0.96115 0.31077 -2.86414 1.82333 -2.48200 -0.11631 -1.75915 0.35252 2.37084 2.76641 0.65872 -1.59427 -3.06575 -0.96470 1.07508 0.83437 2.93543 -1.30798 2.87379 0.79333 -1.27971 -1.02697 -3.10744 1.10272 3.13467 -1.02681 1.01148 1.00716 3.12886 -1.11603 -1.02267 1.09903 3.13732 -3.13492 1.01472 -1.01983 -1.00689 -3.14044 1.10819 1.02495 -1.10860 3.14003 3.13555 1.05360 -0.97858 1.00124 -1.08072 -3.11289 -1.02710 -3.10905 1.14195 3.12319 1.10558 -0.99789 -1.02938 -3.04699 1.13273 0.99992 -1.01769 -3.12116 -3.07089 1.13946 -0.96297 -1.00964 -3.08247 1.09829 1.02923 -1.04361 3.13715 3.10892 -0.02084 0.00171 -3.12805 -3.10403 0.04077 0.00583 -3.13256 -0.00580 3.14124 3.12418 -0.01196 -0.00938 3.13935 3.12900 -0.00545 0.00230 -3.14002 3.13840 -0.00392 0.00530 -3.13557 3.13969 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.003391 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.895145e-08 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 2 2 3 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 12 15 3 14 4 5 6 41 11 13 31 9 10 21 22 11 23 24 12 25 26 27 28 29 30 14 32 33 34 35 16 17 18 36 19 37 20 38 20 39 40 1.8917 1.8394 2.4843 1.8688 1.8635 1.6175 1.6257 1.0038 1.4742 1.468 1.0282 1.5455 1.5478 1.1099 1.1101 1.5413 1.107 1.1104 1.5381 1.107 1.1071 1.1085 1.1183 1.1047 1.1044 1.5402 1.1069 1.1149 1.1109 1.1056 1.4155 1.4187 1.414 1.0947 1.4116 1.0959 1.4132 1.096 1.4152 1.0958 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 3 2 2 2 4 4 5 3 11 11 13 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 7 7 7 9 9 27 1 1 1 10 10 29 7 7 7 14 14 32 2 2 2 13 13 34 1 1 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 14 4 5 6 5 6 6 41 13 31 31 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 14 32 33 32 33 33 13 34 35 34 35 35 16 17 17 18 36 36 19 37 37 20 38 38 20 39 39 19 40 40 103.4287 94.2788 96.8306 116.7257 106.7652 107.308 107.9688 118.7353 106.9944 117.7126 113.6242 113.7069 112.2712 109.5586 109.3113 109.5058 109.5656 106.4585 112.6024 110.0641 109.1148 108.7865 109.3842 106.7148 112.1914 109.5356 109.7184 109.8318 108.8995 106.4997 111.3232 107.8457 112.0073 109.6951 109.3266 106.5015 113.6398 102.9414 108.6748 111.2105 112.3109 107.4968 108.7936 108.0667 114.1545 109.8255 109.0418 106.8973 111.8769 106.7165 107.4889 110.5126 112.0164 107.9898 124.1166 116.233 119.6233 119.9288 120.9602 119.1076 120.0706 119.8724 120.0568 120.6236 119.2985 120.0772 120.4677 119.3479 120.1832 119.2837 120.3742 120.3421 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 12 12 14 14 14 3 3 3 2 5 6 13 13 13 31 31 31 11 11 11 31 31 31 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 7 7 7 32 32 32 33 33 33 1 1 17 17 1 1 16 16 15 15 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 2 2 2 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 15 15 3 3 3 14 14 14 4 4 4 11 11 11 11 11 11 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 29 30 16 17 4 5 6 13 34 35 41 41 41 9 27 28 9 27 28 14 32 33 14 32 33 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 2 34 35 2 34 35 2 34 35 18 36 18 36 19 37 19 37 20 38 20 38 20 39 20 39 19 40 19 40 18 40 18 70.7733 -168.8414 -55.0568 17.7768 -164.1276 104.5331 -142.1519 -6.6029 -100.8173 20.1707 135.8119 158.6948 37.9147 -91.1687 -175.6664 -55.2859 61.5843 47.827 168.2074 -74.9224 164.662 45.4629 -73.3113 -58.8658 -178.0649 63.1609 179.6036 -58.8341 57.9506 57.7055 179.2678 -63.9475 -58.5956 62.9667 179.7514 -179.6252 58.1314 -58.4393 -57.6969 -179.9403 63.489 58.7192 -63.5242 179.9051 179.633 60.3487 -56.0905 57.3475 -61.9368 -178.3759 -58.8671 -178.1514 65.4095 178.9631 63.3619 -57.1587 -58.962 -174.5632 64.9162 57.3076 -58.2936 -178.8142 -175.9454 65.293 -55.1698 -57.8516 -176.6132 62.924 58.9748 -59.7868 179.7503 178.1324 -1.189 0.0976 -179.2239 -177.852 2.3299 0.3343 -179.4838 -0.3321 179.9803 179.0019 -0.6856 -0.5378 179.8709 179.2799 -0.3114 0.132 -179.9107 179.8172 -0.2256 0.3036 -179.6537 179.8914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.3389999999998 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,12,14,15,7,4,5,6,1,2,3/E:(3,4)(7,8)(16,17)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,16.1,17.1/rA:41SSSOO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.776423 0.000000 12.381321 2.056710 0.000000 11.472289 2.819285 1.679173 0.000000 13.706040 2.872521 1.424141 2.475437 0.000000 12.104228 2.869573 1.421907 2.492019 2.512984 0.000000 7.749611 4.067196 4.868284 4.427745 6.213844 4.770960 0.000000 4.147184 7.728620 8.403814 7.480944 9.684077 8.325048 3.836884 0.000000 5.280230 6.508975 7.192665 6.468315 8.532778 7.003650 2.471245 1.533326 0.000000 2.751846 9.025279 9.668828 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2.183333 4.226646 1.118259 5.229266 2.848996 4.295189 7.631534 7.309708 8.863700 8.298107 9.692967 9.445200 2.548561 3.105834 3.092964 2.547351 4.766272 4.426957 1.784224 0.000000 2.394786 10.637150 11.459663 11.274231 13.064414 10.605897 6.634237 2.855354 4.280721 2.194386 5.315723 1.104673 7.816613 9.074286 3.837410 4.221938 5.059210 5.630837 6.279996 6.528110 2.632198 3.204692 4.822195 4.446619 3.103443 2.509381 5.539207 5.180284 0.000000 2.477177 10.488935 11.671013 11.598231 13.260212 10.954800 6.616897 2.823294 4.270366 2.207966 5.288073 1.104428 7.768078 8.965345 3.048593 2.884792 4.452115 4.222803 5.410894 5.327430 3.126548 2.606054 4.486321 4.793444 2.582357 3.105591 5.200978 5.434909 1.781481 0.000000 7.953503 4.470800 5.028903 5.522694 6.548882 4.113611 1.028234 4.139583 2.668151 5.134783 2.108393 6.546736 2.103835 2.691851 8.306929 8.008414 9.295909 8.751745 9.944464 9.698419 4.393624 4.661118 2.915034 2.480959 5.273870 5.042381 2.983571 2.601633 6.756665 6.930091 0.000000 9.354847 2.998721 4.697503 4.764154 6.162399 4.784102 2.094764 5.122669 4.095056 6.521488 2.668004 7.648513 1.106857 2.180347 9.561926 8.895014 10.740828 9.523552 11.264789 10.707080 5.316081 5.010849 4.268515 4.641938 6.642651 6.877882 2.415831 3.034728 7.856163 7.616554 2.987165 0.000000 9.677168 2.999304 3.656838 3.493790 5.254932 3.499098 2.176605 5.467500 4.359584 6.834507 2.964214 8.003550 1.114921 2.176225 10.150631 9.706772 11.299426 10.486170 11.974450 11.602976 5.403026 5.672030 4.814106 4.514375 7.142883 6.934417 3.305902 2.865943 8.028150 8.179758 2.553634 1.784812 0.000000 10.469014 2.433250 2.820525 3.945846 4.180075 2.244317 2.752640 6.577800 5.115353 7.637893 4.201676 9.048890 2.192182 1.110912 10.676076 10.243252 11.618613 10.807909 12.120532 11.742192 6.822044 6.906912 5.135094 5.037895 7.660821 7.587214 4.668955 4.603522 9.279523 9.336530 2.565822 3.105236 2.519687 0.000000 10.172052 2.440613 4.085459 5.127414 5.275747 3.955827 2.692279 6.302360 4.893916 7.360443 4.011205 8.742358 2.207168 1.105640 10.112117 9.471960 11.065715 9.866343 11.405594 10.843248 6.767902 6.386251 4.619790 5.150755 7.191648 7.534353 4.104378 4.731444 9.141552 8.855520 2.992110 2.567628 3.114038 1.793115 0.000000 3.066586 10.784703 12.219999 12.421223 13.739184 11.529191 7.088696 3.869421 4.874126 3.070546 5.995260 2.698909 8.276230 9.229653 2.190047 1.094738 3.449586 2.168848 3.920234 3.439391 4.635434 3.478877 4.577483 5.493460 2.553967 3.985319 5.766746 6.499731 3.728941 2.137095 7.431437 8.066594 8.928935 9.655886 8.863417 0.000000 2.864868 13.800753 14.738690 15.102442 16.214193 13.662992 9.806404 6.612516 7.428864 5.091717 8.918101 4.593649 11.225096 12.015823 2.182340 3.442918 1.095896 3.918102 2.177909 3.445791 7.136830 6.896273 7.198916 7.407225 4.725064 5.067126 9.144959 9.304769 5.246878 4.990542 9.717222 11.364868 11.779691 12.091879 11.677815 4.358351 0.000000 5.053270 11.678216 13.352407 13.797494 14.760124 12.735482 8.402501 5.937720 6.544238 5.213724 7.586961 5.127657 9.516500 10.190586 3.438110 2.171957 3.918204 1.095995 3.436812 2.179609 6.867035 5.466013 5.886748 7.193435 4.348029 6.011551 7.230219 8.322039 6.187322 4.613035 8.773269 9.235177 10.355292 10.673913 9.580986 2.482909 5.014069 0.000000 4.944025 14.526627 15.711411 16.272417 17.109598 14.718698 10.812513 8.013987 8.634657 6.624462 10.072880 6.342682 12.185193 12.787334 3.440677 3.921451 2.170142 3.436973 1.095751 2.182363 8.765426 8.091732 8.112301 8.763861 5.907378 6.797526 10.143576 10.672996 7.214136 6.454809 10.799356 12.235732 12.911667 12.940642 12.249441 5.015973 2.497557 4.347922 0.000000 5.771178 13.565609 15.082105 15.687734 16.440272 14.300364 10.209548 7.756654 8.277260 6.684266 9.519599 6.559923 11.439648 11.970803 3.935295 3.448773 3.446526 2.182119 2.183595 1.095185 8.670066 7.536499 7.570336 8.682944 5.770941 7.184561 9.345907 10.268775 7.594625 6.328444 10.392708 11.308324 12.292142 12.303494 11.303358 4.341481 4.350665 2.516227 2.519343 0.000000 13.775357 4.175159 2.360815 1.003773 2.815415 3.231147 6.387769 9.705282 8.600223 11.006789 7.319067 12.154848 5.245837 5.009788 14.406297 14.064628 15.499752 14.854012 16.218943 15.917926 9.445191 10.007031 9.072237 8.468487 11.390258 10.903708 7.697018 6.992113 12.010461 12.426623 6.328359 5.756269 4.411284 4.745488 6.037275 13.313341 15.874810 14.735340 17.104980 16.593095 0.000000 0.6460537 0.0461231 0.0447368 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= 244 244 244 245 245 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 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= 15225 NPrTT= 73633 LenC2= 10504 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.13D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1980.27430553574 -1979.96971140928 0.304594126455 -1980.72342926260 -0.753717853320 -1980.99014618154 -0.266716918936 -1981.00232526718 -0.012179085639 -1981.03369832574 -0.031373058556 -1981.03694617659 -0.003247850859 -1981.03723903054 -0.000292853943 -1981.03730008748 -0.000061056940 -1981.03730413209 -0.000004044608 -1981.03742771091 -0.000123578825 -1981.03742798956 -0.000000278646 -1981.03742792807 0.000000061490 -1981.03742821937 -0.000000291297 -1981.03742825892 -0.000000039557 -1981.03742826084 -0.000000001916 -1981.03742826115 -0.000000000316 -1981.03742826116 -0.000000000009 -1981.03742826116 0.000000000005 -1981.03742826 19 1.976318520842e+03 -8.313170878213e+03 2.535472399316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.27308241e-01 5.91854236e-01 -5.33975044e-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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013140121 0.033282264 0.026304285 0.016022415 -0.049297208 -0.076529454 0.087410982 0.036550948 -0.069751509 0.044930057 0.046056681 0.000066104 -0.206871244 0.028558036 -0.063441527 0.046176488 -0.080040848 0.198447332 -0.004745327 0.012968701 -0.012444954 0.001229811 -0.001835595 0.002860570 -0.001873399 0.000025285 -0.005954902 -0.007580009 -0.002662072 -0.000810021 0.000036557 -0.014737737 0.001096612 -0.009902782 0.003909801 -0.009551647 0.013232722 0.001282245 0.004183626 0.018617222 -0.005368030 0.009688000 -0.001635682 -0.002495439 -0.001886722 -0.003349651 -0.004043996 -0.009001861 0.007000002 -0.004312278 0.006297883 -0.003052158 -0.002632946 -0.008113543 0.006353575 -0.002812732 0.005792834 0.005595499 -0.010636400 -0.003617285 -0.000417288 0.001420579 0.001239284 0.000105099 -0.001270574 -0.001513184 -0.001485193 0.001729865 -0.001759929 -0.001154221 0.002136749 0.001827213 0.000110149 0.001704325 -0.001246920 0.001052880 0.002303823 -0.001646811 -0.000105876 -0.000434479 0.003365019 -0.001370660 0.002893821 0.001986717 0.001432661 -0.003473223 0.000744148 -0.000371262 -0.000061001 -0.000004831 0.000480524 -0.001078936 0.004888130 0.000728443 -0.003578534 0.004790553 0.000472598 -0.003197562 -0.001147154 -0.003210256 0.002867277 -0.002619592 -0.003870305 0.005185256 -0.000216554 -0.002631643 0.001912741 -0.002606141 -0.000422389 0.002313351 0.002863436 -0.001089754 -0.001844684 -0.004268921 0.002871802 -0.001815129 0.002965086 0.002116077 -0.004312073 -0.001441160 -0.013976583 0.014839732 0.000167791 0.206871244 0.032118699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1981.15262684487 -1981.15264917930 -0.000022334428 -1981.15257371663 0.000075462667 -1981.15264428299 -0.000070566361 -1981.15264198686 0.000002296135 -1981.15265071396 -0.000008727100 -1981.15265078555 -0.000000071588 -1981.15265079100 -0.000000005454 -1981.15265079126 -0.000000000264 -1981.15265079163 -0.000000000370 -1981.15265079167 -0.000000000032 -1981.15265079164 0.000000000031 -1981.15265079162 0.000000000014 -1981.15265079 13 1.973967478485e+03 -8.147270551287e+03 2.454607413261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 -88.313150 -88.123545 -88.089737 -18.812538 -18.803636 -18.802497 -14.014234 -9.947457 -9.945630 -9.943296 -9.941337 -9.937482 -9.914491 -9.914051 -9.913105 -9.912329 -9.911537 -9.910753 -9.909154 -9.908963 -7.903787 -7.722156 -7.690912 -5.923902 -5.922931 -5.919782 -5.746881 -5.741546 -5.730244 -5.714307 -5.709009 -5.700178 -1.008092 -0.926554 -0.911861 -0.850951 -0.787814 -0.753870 -0.744313 -0.720862 -0.690465 -0.681619 -0.661786 -0.641964 -0.617151 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74105 1.22734 0.97808 1.00739 1.07771 0.85754 1.79617 1.79579 1.80327 0.21137 0.21126 0.21039 0.66942 0.66657 0.75868 0.54394 0.51111 0.73216 0.74118 1.22714 0.98019 1.00676 1.10433 0.89671 1.78933 1.80996 1.79157 0.21305 0.20972 0.21364 0.56971 0.83900 0.58338 0.40498 0.93679 0.58536 0.74119 1.22716 0.97953 1.00511 1.18961 0.57725 1.79615 1.79402 1.79713 0.20888 0.21075 0.20972 0.68942 0.64341 0.69067 0.33278 0.48326 0.45360 1.13269 0.85915 0.96924 0.96271 1.14695 0.95680 1.22211 0.42159 0.36047 0.52797 1.13291 0.85884 0.98826 1.01367 0.88293 1.13485 1.22499 0.31418 0.45593 0.48899 1.13290 0.85887 0.98517 1.01378 1.09713 1.20403 0.94502 0.42302 0.49680 0.34650 1.15929 0.83111 0.82966 0.73881 0.94949 1.14035 0.96569 0.12375 0.39953 0.14201 1.17430 0.81425 0.72309 0.62256 0.85919 0.89572 0.89851 0.06081 0.14966 0.15415 1.17429 0.81421 0.72364 0.62514 0.85679 0.90620 0.89628 0.07384 0.17261 0.15158 1.17430 0.81423 0.72398 0.60677 0.84724 0.90288 0.90786 0.03032 0.14639 0.16147 1.17434 0.81426 0.73248 0.62227 0.82850 0.87439 0.92265 0.05282 0.15232 0.19144 1.17436 0.81418 0.71671 0.80544 0.80901 0.92046 0.90058 0.12755 0.23240 0.23435 1.17434 0.81429 0.73432 0.59724 0.82238 0.89833 0.90810 0.03600 0.11116 0.17023 1.17435 0.81412 0.71700 0.83052 0.80947 0.92150 0.90948 0.13963 0.21188 0.23464 1.17446 0.81403 0.74696 0.62129 0.84708 0.82280 0.89254 0.13078 0.05045 0.02859 1.17436 0.81412 0.75078 0.52246 0.85929 0.88535 0.87622 0.20671 0.03480 0.06346 1.17438 0.81412 0.75267 0.53537 0.83653 0.87666 0.90106 0.11776 0.06594 0.19561 1.17442 0.81414 0.75560 0.52772 0.83055 0.87409 0.89653 0.12508 0.07763 0.17215 1.17443 0.81417 0.75775 0.51360 0.83956 0.87478 0.88494 0.19966 0.07271 0.07756 1.17441 0.81420 0.75473 0.52211 0.83513 0.89478 0.87705 0.14792 0.17383 0.04845 0.51292 0.29513 0.51287 0.29712 0.51176 0.26587 0.51269 0.29562 0.51256 0.25129 0.51143 0.27015 0.51462 0.26761 0.51163 0.28907 0.50926 0.22617 0.51124 0.24173 0.50125 0.22628 0.51330 0.26715 0.50893 0.26170 0.49554 0.19482 0.50267 0.19897 0.51740 0.25244 0.51425 0.24194 0.51609 0.25761 0.51565 0.25517 0.51552 0.25367 0.47343 0.14760 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 S S O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200756 0.097200 0.970367 -0.559697 -0.495556 -0.503211 -0.279694 -0.352240 -0.394585 -0.315446 -0.365471 -0.735040 -0.266386 -0.762582 -0.128969 -0.187539 -0.270097 -0.247912 -0.209164 -0.242601 0.191955 0.190015 0.222367 0.191690 0.236151 0.218416 0.217765 0.199301 0.264568 0.247027 0.272466 0.219545 0.229368 0.309639 0.298361 0.230164 0.243814 0.226299 0.229181 0.230805 0.378972 0.00000 1.34690286e+00 5.72287535e-01 -5.29586514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4235 1.4546 -1.3461 3.9558 -193.3645 -140.6221 -144.4587 -25.6989 -0.4882 2.2543 -33.8827 18.8597 15.0231 -25.6989 -0.4882 2.2543 509.8758 -24.8654 8.0053 78.1155 73.7591 24.5276 105.8888 -14.2276 2.4581 -21.6466 -30105.3966 -1501.3682 -929.9688 -2757.4390 -520.6476 -488.4813 -152.5696 -750.6465 -164.6748 -4665.8896 -4779.5023 -417.8180 51.4565 -329.5117 -152.1240 0 -1981.1526508 8.891E-10 1.039E-5 -25.1909927,14.0217011,11.1692916,-19.1065239,-0.3629947,1.6760194 C01 [X(C13H21N1O3S3)] 1.3469029 0.5722875 -0.5295865 @ -0.000002801 0.000002412 0.000005911 0.000008208 -0.000018127 -0.000013935 -0.000013210 0.000013109 0.000000763 -0.000005536 0.000009487 0.000031509 0.000010557 -0.000003006 -0.000026971 0.000002890 0.000012260 -0.000001523 -0.000019955 0.000045019 -0.000010827 -0.000000402 0.000001523 0.000005362 0.000003866 0.000000027 0.000001019 -0.000000415 -0.000003616 0.000004313 -0.000016554 -0.000026655 0.000014250 -0.000002331 -0.000000899 0.000008563 0.000051125 -0.000010805 0.000019515 -0.000021347 0.000000689 -0.000014638 0.000005029 -0.000017815 0.000004212 0.000002146 -0.000001747 -0.000001587 -0.000001742 -0.000006261 -0.000005461 -0.000000310 0.000004837 -0.000003754 -0.000002928 -0.000005060 -0.000007440 -0.000001553 0.000000956 -0.000004126 0.000000041 -0.000000439 0.000009389 0.000000743 0.000004705 0.000005023 0.000000830 0.000000021 -0.000000900 -0.000001744 -0.000005026 0.000002124 0.000000818 -0.000003243 -0.000000058 -0.000000264 -0.000008738 0.000004920 0.000004167 0.000009926 -0.000000830 0.000004730 0.000007178 0.000004443 -0.000001184 -0.000003153 0.000010248 0.000002146 0.000003751 0.000008801 0.000006875 -0.000010316 -0.000010768 -0.000006860 0.000009133 -0.000007139 -0.000010893 0.000004972 -0.000000009 0.000003494 -0.000000393 -0.000000560 -0.000001244 0.000006050 -0.000009474 0.000001875 0.000000647 0.000002157 -0.000001150 -0.000011130 0.000000632 -0.000000078 0.000005872 -0.000005805 -0.000001560 -0.000008195 -0.000007062 -0.000000718 0.000000766 -0.000010338 0.000005237 0.000001284 0.000000051 314.3389999999998 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,14,12,15,7,2,1;4,5,6,3/E:(3,4)(7,8);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.1;2.1,3.1,4.3/rA:41SS1S3OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000210375 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H21NO3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.3389999999998 0 1 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,14,12,15,7,2,1;4,5,6,3/E:(3,4)(7,8);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.1;2.1,3.1,4.3/rA:41SS1S3OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6660.inp" -scrdir="/scratch/" chk=000210375-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 000210375 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000213 0.000046 0.130823 0.026608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.705031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1737.5430310152 266 600 266 89 89 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 0 314.3389999999998 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,14,12,15,7,2,1;4,5,6,3/E:(3,4)(7,8);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.1;2.1,3.1,4.3/rA:41SS1S3OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.018214 0.000000 12.925198 2.484320 0.000000 13.012068 3.278036 1.863459 0.000000 14.484961 3.521706 1.617494 2.807530 0.000000 11.952934 3.338365 1.625694 2.825688 2.790620 0.000000 7.933030 4.133811 5.142289 5.495746 6.689739 4.530174 0.000000 4.280752 7.869346 8.884519 8.881047 10.475025 8.132736 3.869879 0.000000 5.443508 6.592179 7.556497 7.762137 9.117550 6.749291 2.490225 1.545457 0.000000 2.877099 9.145875 10.085300 10.209169 11.649291 9.184977 5.058712 1.547769 2.568487 0.000000 6.801034 5.324458 6.393556 6.439983 7.980930 5.818130 1.474173 2.568076 1.541298 3.946476 0.000000 1.891740 10.419472 11.399055 11.368176 12.987194 10.551920 6.392027 2.561148 3.938898 1.538055 5.129170 0.000000 9.273430 2.830140 4.051691 4.289943 5.594821 3.852568 1.468016 5.082080 3.854296 6.398935 2.518142 7.641771 0.000000 10.317259 1.868767 3.218214 4.089360 4.587175 3.114062 2.446286 6.284874 4.898096 7.453833 3.810642 8.805266 1.540248 0.000000 1.839434 12.153314 13.302423 13.578304 14.815376 12.387131 8.215563 4.862774 5.817985 3.484835 7.207165 2.928896 9.561581 10.449441 0.000000 2.882311 11.511317 12.885909 13.184648 14.382869 12.108023 7.767875 4.616729 5.514703 3.541581 6.768160 3.177047 9.027296 9.889881 1.415463 0.000000 2.775504 13.208913 14.303009 14.686291 15.777707 13.310986 9.293757 6.133573 6.946526 4.683975 8.396764 4.237225 10.679949 11.460566 1.418742 2.449822 0.000000 4.182153 12.001595 13.515059 13.945962 14.952387 12.782499 8.485108 5.735027 6.427760 4.761775 7.626794 4.573882 9.702159 10.417648 2.449517 1.414011 2.822235 0.000000 4.108740 13.637663 14.872860 15.372707 16.299442 13.928918 9.900850 7.012035 7.691084 5.662537 9.101592 5.362007 11.255213 11.919132 2.452035 2.825735 1.411615 2.440545 0.000000 4.676358 13.070200 14.502643 15.027918 15.908081 13.682255 9.534960 6.848325 7.467677 5.702620 8.761309 5.507814 10.807234 11.433179 2.840111 2.456067 2.453835 1.413171 1.415190 0.000000 4.564468 8.066138 8.888225 8.676648 10.500770 8.142116 4.165779 1.109854 2.183720 2.185067 2.797372 2.788658 5.241942 6.573888 5.489168 5.397888 6.771467 6.616433 7.775175 7.715730 0.000000 4.582904 7.900749 9.180851 9.133628 10.761370 8.600320 4.162548 1.110149 2.180739 2.186059 2.800633 2.797800 5.208129 6.441987 4.931044 4.402666 6.279447 5.433422 7.036934 6.682466 1.778306 0.000000 5.558127 6.612316 7.773633 8.198533 9.270656 6.988941 2.711992 2.188129 1.107047 2.810798 2.167983 4.243291 4.085027 4.872319 5.580482 5.131541 6.621301 5.846539 7.190001 6.850395 3.102443 2.538432 0.000000 5.522087 6.828898 7.445226 7.706591 8.986009 6.434147 2.734609 2.178410 1.110445 2.790312 2.178257 4.219950 4.147647 5.063904 6.059111 5.990223 7.068349 6.943907 7.893938 7.844059 2.536146 3.094857 1.779259 0.000000 3.060585 9.172509 10.260004 10.555818 11.780967 9.371816 5.179527 2.183318 2.797594 1.106986 4.237066 2.178596 6.550619 7.447569 3.044383 2.886508 4.161718 3.925205 4.939547 4.848717 3.098870 2.540144 2.584436 3.115851 0.000000 3.031457 9.317615 10.002250 10.166541 11.546549 8.956779 5.184903 2.185783 2.802938 1.107134 4.237715 2.166677 6.580176 7.564321 3.880734 4.249263 4.869370 5.442521 5.940679 6.191876 2.541665 3.101463 3.141624 2.566392 1.774070 0.000000 7.016574 5.339043 6.773020 6.764932 8.325775 6.430790 2.098456 2.818841 2.180818 4.255480 1.108498 5.275675 2.733736 4.030475 7.269202 6.637628 8.517272 7.411492 9.130534 8.639749 3.150411 2.595096 2.513510 3.096102 4.442833 4.790202 0.000000 6.969260 5.632103 6.425020 6.176488 8.040927 5.861239 2.158510 2.783188 2.183333 4.226647 1.118259 5.229265 2.848996 4.295189 7.631534 7.309708 8.863700 8.298107 9.692966 9.445200 2.548561 3.105833 3.092964 2.547350 4.766272 4.426956 1.784225 0.000000 2.394786 10.637149 11.459663 11.274230 13.064414 10.605897 6.634237 2.855353 4.280720 2.194386 5.315723 1.104673 7.816613 9.074285 3.837410 4.221938 5.059210 5.630837 6.279995 6.528109 2.632198 3.204692 4.822194 4.446619 3.103443 2.509381 5.539207 5.180284 0.000000 2.477177 10.488935 11.671014 11.598231 13.260212 10.954801 6.616898 2.823294 4.270365 2.207966 5.288073 1.104427 7.768078 8.965345 3.048593 2.884792 4.452115 4.222802 5.410893 5.327430 3.126548 2.606054 4.486321 4.793444 2.582357 3.105591 5.200979 5.434910 1.781481 0.000000 7.953504 4.470800 5.028903 5.522693 6.548882 4.113611 1.028234 4.139584 2.668152 5.134783 2.108392 6.546736 2.103835 2.691851 8.306929 8.008414 9.295910 8.751745 9.944464 9.698419 4.393623 4.661118 2.915035 2.480959 5.273871 5.042380 2.983571 2.601632 6.756665 6.930092 0.000000 9.354847 2.998721 4.697503 4.764154 6.162399 4.784102 2.094764 5.122669 4.095056 6.521489 2.668004 7.648513 1.106858 2.180347 9.561926 8.895015 10.740828 9.523552 11.264789 10.707080 5.316082 5.010850 4.268515 4.641939 6.642651 6.877882 2.415831 3.034728 7.856164 7.616555 2.987165 0.000000 9.677167 2.999305 3.656838 3.493790 5.254933 3.499098 2.176605 5.467500 4.359583 6.834507 2.964214 8.003550 1.114921 2.176225 10.150631 9.706772 11.299426 10.486169 11.974449 11.602975 5.403025 5.672029 4.814106 4.514374 7.142883 6.934416 3.305902 2.865943 8.028149 8.179758 2.553633 1.784813 0.000000 10.469014 2.433250 2.820526 3.945846 4.180076 2.244317 2.752639 6.577800 5.115353 7.637893 4.201675 9.048889 2.192181 1.110911 10.676075 10.243252 11.618613 10.807908 12.120531 11.742191 6.822044 6.906912 5.135094 5.037894 7.660821 7.587213 4.668955 4.603522 9.279523 9.336530 2.565821 3.105236 2.519687 0.000000 10.172053 2.440612 4.085459 5.127414 5.275747 3.955826 2.692279 6.302361 4.893917 7.360444 4.011205 8.742358 2.207167 1.105640 10.112117 9.471961 11.065715 9.866343 11.405594 10.843248 6.767903 6.386251 4.619791 5.150755 7.191649 7.534353 4.104378 4.731444 9.141552 8.855521 2.992111 2.567627 3.114039 1.793115 0.000000 3.066586 10.784703 12.220000 12.421223 13.739184 11.529192 7.088696 3.869421 4.874125 3.070545 5.995260 2.698909 8.276231 9.229653 2.190047 1.094738 3.449586 2.168848 3.920233 3.439391 4.635435 3.478878 4.577482 5.493460 2.553966 3.985319 5.766746 6.499732 3.728941 2.137095 7.431437 8.066595 8.928934 9.655886 8.863418 0.000000 2.864869 13.800753 14.738690 15.102442 16.214193 13.662993 9.806404 6.612516 7.428864 5.091717 8.918101 4.593649 11.225096 12.015823 2.182340 3.442918 1.095896 3.918102 2.177908 3.445790 7.136830 6.896273 7.198916 7.407226 4.725063 5.067127 9.144960 9.304769 5.246879 4.990542 9.717223 11.364868 11.779691 12.091879 11.677816 4.358350 0.000000 5.053270 11.678215 13.352407 13.797494 14.760124 12.735481 8.402500 5.937719 6.544237 5.213723 7.586961 5.127656 9.516500 10.190586 3.438109 2.171957 3.918203 1.095995 3.436812 2.179609 6.867034 5.466013 5.886748 7.193435 4.348028 6.011551 7.230219 8.322039 6.187322 4.613034 8.773269 9.235176 10.355292 10.673912 9.580986 2.482909 5.014069 0.000000 4.944025 14.526627 15.711412 16.272417 17.109599 14.718699 10.812513 8.013987 8.634657 6.624461 10.072880 6.342682 12.185193 12.787334 3.440677 3.921451 2.170142 3.436973 1.095751 2.182363 8.765426 8.091732 8.112301 8.763861 5.907378 6.797526 10.143576 10.672996 7.214136 6.454808 10.799356 12.235733 12.911667 12.940641 12.249441 5.015973 2.497557 4.347923 0.000000 5.771178 13.565608 15.082105 15.687734 16.440272 14.300364 10.209548 7.756655 8.277260 6.684266 9.519599 6.559923 11.439648 11.970803 3.935295 3.448773 3.446526 2.182119 2.183596 1.095186 8.670067 7.536499 7.570336 8.682944 5.770941 7.184561 9.345908 10.268775 7.594626 6.328444 10.392708 11.308324 12.292142 12.303493 11.303359 4.341480 4.350665 2.516227 2.519344 0.000000 13.775357 4.175160 2.360815 1.003773 2.815414 3.231147 6.387769 9.705282 8.600224 11.006790 7.319067 12.154848 5.245838 5.009788 14.406297 14.064629 15.499753 14.854012 16.218942 15.917926 9.445192 10.007031 9.072237 8.468487 11.390259 10.903708 7.697018 6.992114 12.010461 12.426623 6.328358 5.756269 4.411284 4.745489 6.037275 13.313342 15.874810 14.735340 17.104980 16.593095 0.000000 C13H21NO3S3 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 0 314.3389999999998 AuxInfo=1/0/N:20,8,18,19,9,10,16,17,11,13,14,12,15,7,2,1;4,5,6,3/E:(3,4)(7,8);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,13.3,15.1;2.1,3.1,4.3/rA:41SS1S3OO1O1NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;;;s8;s8;s7s9;s1s10;s7;s2s13;s1;s15;s15;s16;s17;s18s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s7;s13;s13;s14;s14;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6460538 0.0461231 0.0447368 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= 15225 NPrTT= 73633 LenC2= 10504 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.13D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1980.33656248727 -1980.60919477847 -0.272632291200 -1980.46483291419 0.144361864277 -1978.36481826685 2.100014647344 -1978.36467517307 0.000143093773 -1977.03966239746 1.325012775618 -1953.75579429509 23.283868102365 -1959.56772902616 -5.811934731071 -1974.15549397094 -14.587764944783 -1978.21153177485 -4.056037803908 -1976.86706701844 1.344464756413 -1980.07535449718 -3.208287478742 -1981.03470685471 -0.959352357532 -1981.05790614578 -0.023199291071 -1981.10154335652 -0.043637210732 -1981.14395826827 -0.042414911750 -1981.14918852269 -0.005230254425 -1981.15148908173 -0.002300559040 -1981.15193784836 -0.000448766629 -1981.15199963791 -0.000061789546 -1981.15228395892 -0.000284321017 -1981.15249345054 -0.000209491614 -1981.15253579884 -0.000042348303 -1981.15255838426 -0.000022585424 -1981.15258504180 -0.000026657536 -1981.15259080854 -0.000005766743 -1981.15259183436 -0.000001025813 -1981.15259183010 0.000000004255 -1981.15259187072 -0.000000040614 -1981.15259187641 -0.000000005696 -1981.15259187645 -0.000000000034 -1981.15259187659 -0.000000000141 -1981.15259188 32 1.973967912741e+03 -8.147271543320e+03 2.454608007687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062533. 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= 35511 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= 1.58D-14 1.00D-09 XBig12= 3.61D+05 5.80D+02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.52D+04 2.29D+01. 123 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.03D+02 1.13D+00. 123 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.90D-02 4.02D-02. 75 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.97D-05 3.80D-04. 11 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.76D-09 4.42D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.96D-13 6.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.55D-13 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 512.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1134.832 9.442 225.332 -12.332 -11.315 176.663 4838.021 417.388 549.019 24.392 -84.488 456.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3117.900S 2017-11-10T23:36:27.000+01:00 -88.31313 -88.12353 -88.08973 -18.81253 -18.80362 -18.80249 -14.01424 -9.94746 -9.94563 -9.94329 -9.94134 -9.93748 -9.91448 -9.91404 -9.91310 -9.91232 -9.91154 -9.91076 -9.90916 -9.90896 -7.90377 -7.72215 -7.69091 -5.92389 -5.92291 -5.91977 -5.74687 -5.74154 -5.73023 -5.71430 -5.70900 -5.70017 -1.00809 -0.92655 -0.91186 -0.85095 -0.78782 -0.75387 -0.74431 -0.72086 -0.69046 -0.68161 -0.66178 -0.64196 -0.61715 -0.59072 -0.56371 -0.55466 -0.55023 -0.53684 -0.52465 -0.48114 -0.46843 -0.46574 -0.45435 -0.44216 -0.43243 -0.42647 -0.41765 -0.41486 -0.41174 -0.40888 -0.38742 -0.38129 -0.37980 -0.37229 -0.36703 -0.36082 -0.34586 -0.34062 -0.33783 -0.33371 -0.32326 -0.31649 -0.31258 -0.31125 -0.30151 -0.29713 -0.29376 -0.28678 -0.27670 -0.27557 -0.26995 -0.26028 -0.25454 -0.23242 -0.22909 -0.19775 -0.18751 -0.18519 -0.10627 -0.04673 -0.04464 -0.04065 -0.02089 0.00304 0.01785 0.02371 0.04292 0.05465 0.06552 0.07441 0.08051 0.09057 0.10010 0.10602 0.11175 0.11633 0.12529 0.12927 0.12959 0.13513 0.14098 0.14499 0.15096 0.15364 0.15709 0.16071 0.17101 0.17430 0.18316 0.18716 0.18966 0.20105 0.20819 0.21751 0.22230 0.22627 0.22891 0.23435 0.25739 0.25986 0.26583 0.27681 0.27806 0.28423 0.28648 0.30137 0.30806 0.31335 0.32222 0.33053 0.33358 0.33586 0.34896 0.35609 0.35953 0.36296 0.37960 0.38088 0.39106 0.39375 0.40190 0.40979 0.41288 0.41639 0.42092 0.42641 0.42824 0.44290 0.44876 0.45302 0.45576 0.46354 0.47717 0.48246 0.49296 0.49616 0.51760 0.52123 0.52867 0.54356 0.56100 0.57682 0.58941 0.59289 0.60082 0.61302 0.61410 0.62384 0.63319 0.64709 0.66101 0.66835 0.68066 0.69852 0.70423 0.73378 0.74307 0.74994 0.77364 0.77513 0.78170 0.79268 0.80521 0.83108 0.84263 0.86220 0.88903 0.89965 0.90277 0.92038 0.93217 0.95293 0.96141 0.97558 0.98302 0.99716 0.99933 1.00666 1.01227 1.02465 1.03927 1.06482 1.08846 1.10073 1.10597 1.11338 1.12904 1.13938 1.15466 1.17594 1.18096 1.19796 1.23032 1.24884 1.28497 1.29454 1.32786 1.34943 1.42627 1.47996 1.51555 1.54421 4.97579 5.01899 5.02655 5.10328 5.12398 5.13645 5.15527 5.16821 5.26176 7.09154 7.33251 7.48167 22.27936 22.46604 22.51152 22.54015 22.54300 22.55345 22.59176 22.60760 22.63287 22.64594 22.65756 22.66991 22.76761 31.47550 41.33144 41.36241 41.42180 191.28243 191.55980 191.74013 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 S S O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.200654 0.097121 0.970556 -0.559753 -0.495558 -0.503295 -0.279733 -0.352240 -0.394612 -0.315382 -0.365430 -0.735116 -0.266389 -0.762508 -0.128863 -0.187488 -0.270106 -0.247927 -0.209179 -0.242597 0.191956 0.190012 0.222382 0.191690 0.236120 0.218415 0.217750 0.199289 0.264588 0.247037 0.272474 0.219561 0.229360 0.309608 0.298370 0.230149 0.243821 0.226297 0.229188 0.230801 0.378978 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 S S S O O O N C C C C C C C C C C C C C 0.200654 0.097121 0.970556 -0.180775 -0.495558 -0.503295 -0.007259 0.029728 0.019460 0.139152 0.051610 -0.223491 0.182531 -0.154531 -0.128863 0.042661 -0.026285 -0.021631 0.020008 -0.011795 0.00000 -1.33114694e+00 -2.85355415e-01 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