Gaussian 09 GINC-KIMIK2027 CBGUSER 000210314 EM64L-G09RevD.01 11-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 250.23059999999987 0 1 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,4,5,6,1,2/E:(13,14)/CRV:13.1,14.1/rA:37SSOOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28968.inp" -scrdir="/scratch/" chk=000210314.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 000210314 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 32 32 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 2 16 4 5 6 15 36 37 12 14 29 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 15 27 28 16 30 31 32 33 34 35 2.0565 1.8218 1.6792 1.4243 1.4219 1.4447 0.9738 0.9717 1.4966 1.4966 1.0271 1.5347 1.5336 1.1072 1.1076 1.5348 1.1077 1.1075 1.5372 1.1069 1.1096 1.5312 1.1076 1.1075 1.1115 1.1133 1.529 1.109 1.1091 1.5273 1.1163 1.1144 1.1037 1.1038 1.1101 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 15 2 12 12 14 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 7 7 7 10 10 25 11 11 11 15 15 27 7 7 7 16 16 30 3 3 3 13 13 32 1 1 1 14 14 34 1 2 2 2 2 2 2 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 15 15 15 16 16 16 16 16 16 16 4 5 6 5 6 6 36 37 14 29 29 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 102.6005 97.522 109.8742 109.8446 105.5004 106.6524 123.9867 110.1726 117.2287 111.7897 109.722 109.4374 111.2269 109.8503 109.8035 110.0306 109.8867 105.9053 111.407 109.8995 109.9583 109.8564 109.8681 105.6944 111.0137 110.0549 110.1719 110.3659 109.4492 105.6487 111.1444 109.7796 109.8068 110.0057 110.0029 105.9711 109.1361 113.0832 107.6771 110.1987 109.8631 106.8028 111.3942 110.954 110.9586 109.212 109.1724 104.9334 107.0392 113.2568 108.8948 111.1074 110.2715 106.2718 104.1628 108.849 108.7289 112.4547 112.4587 109.9272 109.6497 110.9655 106.8478 112.343 110.8784 105.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 5 6 36 36 36 14 14 14 29 29 29 12 12 12 29 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 11 11 11 27 27 27 28 28 28 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 16 16 16 4 4 4 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 5 6 14 34 35 37 37 37 13 32 33 10 25 26 10 25 26 16 30 31 16 30 31 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 7 25 26 7 25 26 7 25 26 15 27 28 15 27 28 15 27 28 3 32 33 3 32 33 3 32 33 1 34 35 1 34 35 1 34 35 72.3955 -178.0703 -38.3951 -81.5408 43.1462 158.2259 133.897 20.7887 -112.7184 178.9032 58.7446 -60.9923 174.6608 51.6251 -66.1264 53.0583 -69.9775 172.271 166.8931 -70.3089 47.6894 -71.3404 51.4576 169.456 179.7469 57.7474 -58.1983 -58.1877 179.8128 63.8671 57.8952 -64.1043 179.95 179.7487 57.2619 -58.8437 57.7879 -64.6989 179.1956 -58.4481 179.0651 62.9596 179.8157 -58.2535 57.87 -58.1598 63.771 179.8945 57.7088 179.6396 -64.2369 175.9221 -59.338 58.076 -61.7715 62.9683 -179.6176 54.0916 178.8315 -63.7545 179.837 57.9347 -58.3081 58.0379 -63.8644 179.8928 -58.3315 179.7662 63.5234 179.3848 -62.916 61.8267 -57.7094 59.9898 -175.2675 56.5005 174.1997 -61.0575 -176.8742 59.2411 -59.1268 59.0016 -64.8831 176.749 -58.563 177.5522 59.1843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 10731 NPrTT= 51757 LenC2= 7945 LenP2D= 24267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.60D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00224 0.00281 0.00303 0.00311 0.00327 0.00352 0.00369 0.00383 0.00432 0.00501 0.00588 0.01057 0.01152 0.03434 0.03464 0.03489 0.03517 0.03545 0.04114 0.04379 0.04699 0.04776 0.04790 0.04797 0.04819 0.04842 0.05319 0.05382 0.05394 0.05575 0.05862 0.06170 0.08289 0.08338 0.08366 0.08382 0.08403 0.08835 0.09105 0.10561 0.10919 0.12000 0.12153 0.12203 0.12216 0.12246 0.12269 0.12457 0.12625 0.12814 0.13157 0.13506 0.13793 0.14824 0.15682 0.16354 0.17902 0.19353 0.20216 0.21901 0.21904 0.21910 0.21922 0.21963 0.21983 0.22072 0.22820 0.22924 0.24107 0.25872 0.28783 0.28993 0.29064 0.29237 0.29506 0.29567 0.30282 0.30949 0.32002 0.32229 0.32341 0.32433 0.32584 0.32660 0.32678 0.32706 0.32799 0.32844 0.32859 0.32865 0.32870 0.32884 0.32911 0.32957 0.33007 0.33271 0.33730 0.34175 0.38535 0.43291 0.52539 0.53064 0.59259 1.07601 RFO step: Lambda=-3.93567971D-09. 1 2 0.00029868 0.00000006 0.00000004 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 4.69775 3.53049 3.52142 3.05744 3.07166 2.78528 1.87145 1.89682 2.78607 2.77335 1.94307 2.91960 2.91975 2.09761 2.09780 2.92035 2.09685 2.09740 2.91205 2.09935 2.09236 2.92000 2.09844 2.09838 2.11317 2.09444 2.89257 2.09249 2.09264 2.90938 2.10712 2.09190 2.10267 2.10254 2.09878 2.09000 1.64787 1.69044 2.03919 1.86394 1.87032 1.88546 2.07114 1.91087 1.86577 2.05761 1.98362 1.98668 1.97080 1.90740 1.90587 1.91080 1.90945 1.85599 1.97532 1.90815 1.90864 1.90695 1.90596 1.85495 1.96604 1.90399 1.92169 1.90886 1.89923 1.86106 1.96702 1.90553 1.90474 1.91334 1.91381 1.85605 1.94574 1.95248 1.88217 1.90803 1.91485 1.85818 1.96758 1.92049 1.92043 1.89345 1.89371 1.86504 1.89778 1.99191 1.88678 1.90346 1.91725 1.86583 1.86713 1.93347 1.93348 1.92056 1.92039 1.88911 1.95240 1.86619 1.87416 1.92862 1.95325 1.88548 1.84515 -2.46238 -0.09595 -1.74224 0.37139 2.39140 2.75746 0.64797 -1.60247 3.13956 1.04624 -1.05049 -3.04526 1.09537 -0.94222 0.84756 -1.29499 2.95060 2.89719 -1.25689 0.81644 -0.99689 1.13222 -3.07764 -3.12904 1.02425 -1.00006 -0.99782 -3.12772 1.13116 1.02575 -1.10415 -3.12846 -3.12407 1.03599 -1.00068 1.02981 -1.09332 -3.12998 -0.99768 -3.12081 1.12570 -3.13468 -1.00411 1.01788 -1.00411 1.12647 -3.13473 1.01802 -3.13459 -1.11260 -3.11405 -0.94624 1.08539 -0.99369 1.17412 -3.07743 1.03306 -3.08231 -1.05069 -3.13501 1.03199 -1.01854 1.02201 -1.09418 3.13848 -1.00951 -3.12570 1.10696 -3.13848 -1.03689 1.04320 -1.00699 1.09460 -3.10850 1.01311 3.11470 -1.08840 -3.05142 1.15468 -0.94734 1.04974 -1.02734 -3.12936 -0.98985 -3.06693 1.11424 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 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 -0.00001 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00033 -0.00022 -0.00027 -0.00006 -0.00005 -0.00006 0.00042 0.00052 0.00048 0.00009 0.00009 0.00009 0.00013 0.00014 0.00014 -0.00003 -0.00002 -0.00002 -0.00014 -0.00014 -0.00015 0.00002 0.00002 0.00001 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00008 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00018 -0.00020 -0.00020 -0.00018 -0.00019 -0.00020 -0.00018 -0.00019 -0.00020 -0.00015 -0.00014 -0.00017 -0.00014 -0.00012 -0.00016 -0.00015 -0.00014 -0.00018 -0.00008 -0.00007 -0.00010 -0.00010 -0.00008 -0.00012 -0.00007 -0.00006 -0.00009 4.69781 3.53053 3.52137 3.05740 3.07164 2.78527 1.87145 1.89682 2.78602 2.77328 1.94306 2.91961 2.91974 2.09761 2.09780 2.92035 2.09686 2.09740 2.91206 2.09935 2.09236 2.91999 2.09845 2.09838 2.11318 2.09444 2.89257 2.09249 2.09264 2.90941 2.10713 2.09190 2.10267 2.10255 2.09878 2.09000 1.64785 1.69049 2.03905 1.86400 1.87044 1.88538 2.07115 1.91090 1.86585 2.05767 1.98365 1.98670 1.97081 1.90740 1.90586 1.91079 1.90945 1.85599 1.97531 1.90815 1.90865 1.90695 1.90596 1.85495 1.96602 1.90399 1.92169 1.90886 1.89924 1.86106 1.96703 1.90553 1.90474 1.91334 1.91381 1.85605 1.94574 1.95250 1.88217 1.90802 1.91485 1.85817 1.96759 1.92049 1.92044 1.89346 1.89369 1.86503 1.89779 1.99193 1.88679 1.90345 1.91726 1.86582 1.86714 1.93348 1.93350 1.92055 1.92037 1.88910 1.95239 1.86618 1.87414 1.92863 1.95327 1.88548 1.84482 -2.46260 -0.09623 -1.74230 0.37134 2.39134 2.75789 0.64849 -1.60199 3.13966 1.04633 -1.05041 -3.04513 1.09551 -0.94209 0.84754 -1.29502 2.95058 2.89704 -1.25703 0.81629 -0.99688 1.13223 -3.07763 -3.12912 1.02417 -1.00014 -0.99791 -3.12780 1.13108 1.02566 -1.10423 -3.12854 -3.12411 1.03596 -1.00071 1.02977 -1.09335 -3.13002 -0.99772 -3.12085 1.12567 -3.13472 -1.00415 1.01784 -1.00416 1.12642 -3.13478 1.01797 -3.13463 -1.11265 -3.11404 -0.94622 1.08539 -0.99369 1.17414 -3.07744 1.03306 -3.08230 -1.05069 -3.13519 1.03179 -1.01874 1.02183 -1.09437 3.13828 -1.00969 -3.12589 1.10676 -3.13863 -1.03703 1.04302 -1.00713 1.09447 -3.10866 1.01296 3.11456 -1.08857 -3.05151 1.15461 -0.94744 1.04964 -1.02743 -3.12947 -0.98992 -3.06699 1.11415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001236 0.000299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.286598e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 2 16 4 5 6 15 36 37 12 14 29 9 10 17 18 11 19 20 12 21 22 13 23 24 25 26 15 27 28 16 30 31 32 33 34 35 2.4859 1.8683 1.8635 1.6179 1.6255 1.4739 0.9903 1.0038 1.4743 1.4676 1.0282 1.545 1.5451 1.11 1.1101 1.5454 1.1096 1.1099 1.541 1.1109 1.1072 1.5452 1.1104 1.1104 1.1182 1.1083 1.5307 1.1073 1.1074 1.5396 1.115 1.107 1.1127 1.1126 1.1106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 4 4 5 15 2 12 12 14 9 9 9 10 10 17 8 8 8 11 11 19 8 8 8 12 12 21 9 9 9 13 13 23 7 7 7 10 10 25 11 11 11 15 15 27 7 7 7 16 16 30 3 3 3 13 13 32 1 1 1 14 14 34 1 2 2 2 2 2 2 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 15 15 15 16 16 16 16 16 16 16 4 5 6 5 6 6 36 37 14 29 29 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 94.4158 96.8553 116.8371 106.7958 107.1615 108.0288 118.6675 109.485 106.901 117.8921 113.6531 113.8284 112.9187 109.2858 109.1983 109.4806 109.4036 106.3401 113.1773 109.3292 109.3572 109.2601 109.2033 106.2809 112.6455 109.0905 110.1046 109.3698 108.818 106.6311 112.7022 109.179 109.1337 109.6261 109.6534 106.3441 111.4828 111.8687 107.8404 109.322 109.7129 106.4658 112.7342 110.036 110.0323 108.4868 108.5017 106.8588 108.7351 114.1282 108.1046 109.0601 109.8505 106.9044 106.9787 110.7795 110.7804 110.0399 110.03 108.2379 111.8644 106.9247 107.3814 110.5015 111.913 108.0298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 2 2 2 1 5 6 36 36 36 14 14 14 29 29 29 12 12 12 29 29 29 10 10 10 17 17 17 18 18 18 9 9 9 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 11 11 11 27 27 27 28 28 28 7 7 7 30 30 30 31 31 1 1 1 1 1 1 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 16 16 16 4 4 4 15 15 15 12 12 12 12 12 12 14 14 14 14 14 14 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 5 6 14 34 35 37 37 37 13 32 33 10 25 26 10 25 26 16 30 31 16 30 31 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 7 25 26 7 25 26 7 25 26 15 27 28 15 27 28 15 27 28 3 32 33 3 32 33 3 32 33 1 34 35 1 34 35 1 34 105.7192 -141.0841 -5.4978 -99.8233 21.2791 137.017 157.991 37.1258 -91.815 179.8838 59.9449 -60.1888 -174.4806 62.7599 -53.9854 48.5617 -74.1977 169.0569 165.9966 -72.0143 46.7788 -57.1178 64.8713 -176.3356 -179.2806 58.6851 -57.2991 -57.171 -179.2052 64.8105 58.771 -63.2633 -179.2475 -178.9959 59.3578 -57.3347 59.0039 -62.6424 -179.3349 -57.1631 -178.8094 64.4981 -179.6041 -57.5312 58.3203 -57.5312 64.5417 -179.6069 58.3283 -179.5987 -63.7473 -178.4218 -54.2153 62.1883 -56.9341 67.2724 -176.324 59.1901 -176.6035 -60.1999 -179.623 59.1286 -58.3581 58.5566 -62.6918 179.8215 -57.8409 -179.0894 63.4239 -179.8217 -59.4096 59.7707 -57.6963 62.7159 -178.1039 58.0471 178.4592 -62.3605 -174.8337 66.1582 -54.2784 60.1457 -58.8623 -179.2989 -56.7141 -175.7222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.23059999999987 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,4,5,6,1,2/E:(13,14)/CRV:13.1,14.1/rA:37SSOOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056536 0.000000 13.892577 14.492737 0.000000 2.820107 1.679155 13.541289 0.000000 2.872178 1.424273 15.807397 2.475154 0.000000 2.869949 1.421929 14.215770 2.491960 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0.14388 0.19143 1.17428 0.81423 0.72298 0.61353 0.86778 0.88184 0.91488 0.06095 0.14262 0.19555 1.17436 0.81422 0.73181 0.62693 0.82012 0.86584 0.93168 0.04505 0.13009 0.24950 1.17428 0.81421 0.72628 0.60331 0.85974 0.88011 0.92871 0.04255 0.12913 0.20908 1.17434 0.81423 0.73009 0.62947 0.79895 0.88088 0.94678 -0.00234 0.11626 0.22219 1.17442 0.81420 0.74686 0.60736 0.79082 0.84480 0.95158 0.07117 0.11746 0.24071 1.17433 0.81408 0.72091 0.81290 0.78665 0.91428 0.95734 0.08667 0.18435 0.28439 0.51500 0.29129 0.51458 0.28968 0.51453 0.28431 0.51478 0.28599 0.51496 0.29559 0.51117 0.26899 0.51493 0.29005 0.51498 0.29030 0.51593 0.29404 0.51433 0.27180 0.51123 0.27211 0.51109 0.27225 0.50954 0.24512 0.50731 0.21986 0.51090 0.27039 0.52013 0.28753 0.52009 0.28762 0.50056 0.20149 0.49789 0.19851 0.49954 0.16213 0.47194 0.11837 3.5448 3.2169 0.5975 4.8240 -139.9823 -114.3737 -110.8035 9.9412 0.3691 5.6159 -18.2625 7.3461 10.9164 9.9412 0.3691 5.6159 549.7270 -13.6461 7.4537 48.9660 164.8004 17.5035 40.4068 7.0600 3.4943 -21.8722 -18187.9079 -405.5310 -548.7028 1254.7571 54.8903 3.9615 0.9805 -207.7539 10.9177 -3089.3198 -2930.4558 -146.9756 236.1549 -77.9240 -35.2859 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 0 250.23059999999987 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:12.1;2.1,3.1,4.3/rA:37S1S3OOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485940 0.000000 14.124792 15.048791 0.000000 3.279975 1.863454 15.127322 0.000000 3.525501 1.617928 16.605993 2.805238 0.000000 3.340247 1.625450 14.056740 2.826560 2.789804 0.000000 4.130886 5.146983 10.054451 5.528836 6.689435 4.528332 0.000000 7.871938 8.874420 6.348470 8.892509 10.463333 8.106804 3.871231 0.000000 9.148573 10.103044 4.987079 10.253079 11.662894 9.201131 5.067939 1.544988 0.000000 6.588705 7.567184 7.562117 7.802445 9.123090 6.756622 2.492453 1.545065 2.575541 0.000000 10.439959 11.411632 3.818469 11.401027 12.997597 10.551903 6.413539 2.579654 1.545385 3.959307 0.000000 5.325441 6.383947 8.895307 6.453868 7.970595 5.792151 1.474323 2.568136 3.949993 1.540988 5.147785 0.000000 11.713528 12.651162 2.415163 12.751216 14.211304 11.696436 7.640655 3.957247 2.572750 5.148259 1.545196 6.487615 0.000000 2.828963 4.040544 11.382999 4.301508 5.584375 3.826849 1.467591 5.084671 6.405977 3.855918 7.662959 2.520287 8.969142 0.000000 12.993129 13.944690 1.473909 13.918456 15.526660 13.028196 8.956708 5.140613 3.939671 6.480731 2.560996 7.708723 1.530680 10.222871 0.000000 1.868254 3.222645 12.437161 4.110366 4.585792 3.118883 2.444500 6.289972 7.462563 4.898188 8.829866 3.813463 10.029525 1.539580 11.366874 0.000000 8.075458 8.857986 6.540286 8.682658 10.468037 8.072842 4.162213 1.110008 2.179893 2.182483 2.802080 2.806731 4.245190 5.249956 5.255060 6.572850 0.000000 7.905648 9.159338 6.544593 9.105773 10.744189 8.567974 4.167519 1.110108 2.178832 2.181560 2.813296 2.791058 4.247840 5.206125 5.266697 6.459899 1.777021 0.000000 9.174213 10.302047 5.091372 10.609129 11.820669 9.433525 5.197993 2.180158 1.109608 2.809374 2.179611 4.237536 2.795509 6.557832 4.225252 7.467399 3.095346 2.528607 0.000000 9.310464 10.023823 5.095994 10.241065 11.558176 8.973165 5.182424 2.180735 1.109896 2.799028 2.179088 4.241388 2.801021 6.583635 4.224658 7.552833 2.540943 3.095147 1.775844 0.000000 6.813821 7.457579 7.638170 7.775276 8.986811 6.439944 2.722311 2.178108 2.811532 1.110926 4.246246 2.178157 5.270452 4.143263 6.657923 5.040655 2.525756 3.095499 3.151305 2.577035 0.000000 6.612798 7.813067 7.641203 8.251264 9.305590 7.047289 2.729801 2.188441 2.810027 1.107231 4.258937 2.168256 5.272168 4.091760 6.670403 4.889601 3.102105 2.550398 2.588287 3.118470 1.778825 0.000000 10.465555 11.632937 4.136972 11.563441 13.223714 10.908882 6.596451 2.803482 2.179183 4.248251 1.110449 5.259908 2.184805 7.742758 2.800918 8.952828 3.115709 2.579629 2.536507 3.094182 4.782007 4.460456 0.000000 10.589861 11.391277 4.135915 11.232339 12.993315 10.516098 6.587813 2.808952 2.178571 4.244061 1.110416 5.268142 2.185134 7.769500 2.795733 9.027766 2.573430 3.144239 3.094004 2.529699 4.425304 4.788738 1.777667 0.000000 5.642876 6.402053 9.013509 6.188996 8.018658 5.800166 2.156913 2.768858 4.224965 2.182989 5.235076 1.118242 6.648682 2.858348 7.758675 4.296471 2.544196 3.065122 4.762065 4.442252 2.559931 3.092645 5.391044 5.117275 0.000000 5.334340 6.748423 9.063570 6.739885 8.305697 6.396577 2.098393 2.834147 4.259255 2.180649 5.304276 1.108331 6.694789 2.727342 7.828109 4.038804 3.189124 2.602589 4.428864 4.793617 3.095635 2.502412 5.181834 5.503263 1.783662 0.000000 11.746909 12.825858 2.618013 13.052242 14.356683 11.897048 7.742521 4.257916 2.819241 5.284875 2.187727 6.679440 1.107299 9.091540 2.154986 10.048087 4.790461 4.444890 2.585948 3.146936 5.477885 5.174159 2.540970 3.103566 7.013813 6.813953 0.000000 11.852245 12.601012 2.621203 12.755180 14.138373 11.531124 7.729240 4.257943 2.813161 5.275610 2.187736 6.681366 1.107375 9.109166 2.155236 10.108638 4.454710 4.792966 3.127833 2.585074 5.162049 5.452908 3.103422 2.546220 6.802123 7.058054 1.778657 0.000000 4.466206 5.047509 10.077100 5.588454 6.555266 4.128031 1.028231 4.137311 5.151168 2.676557 6.567245 2.108856 7.687268 2.104843 9.058476 2.678411 4.371900 4.664840 5.313747 5.044151 2.471061 2.951438 6.912006 6.709151 2.595617 2.984674 7.814310 7.628496 0.000000 3.009147 3.637289 11.767419 3.509967 5.240182 3.443836 2.176009 5.456961 6.838817 4.361528 8.012559 2.956837 9.368047 1.115041 10.562025 2.175967 5.395478 5.641016 7.149718 6.950526 4.525547 4.823019 8.135297 7.966378 2.863387 3.279544 9.610179 9.462987 2.564629 0.000000 2.987872 4.671971 11.432254 4.744232 6.142198 4.750228 2.094978 5.137866 6.527870 4.096505 7.678930 2.680233 9.040027 1.106983 10.221636 2.180175 5.355373 5.019632 6.631747 6.882796 4.640069 4.256618 7.598817 7.824842 3.067789 2.417213 9.126398 9.311225 2.987733 1.785093 0.000000 13.042175 14.155545 2.138719 14.082059 15.745595 13.347282 9.115853 5.282308 4.249906 6.686705 2.811256 7.811730 2.179060 10.311204 1.112683 11.490216 5.455801 5.171619 4.437726 4.780962 7.036377 6.824239 2.592203 3.142779 7.893474 7.773246 2.512093 3.084314 9.338063 10.684722 10.189958 0.000000 13.141329 13.952156 2.138680 13.806785 15.546770 13.020108 9.107033 5.285308 4.247638 6.681656 2.813956 7.816451 2.178885 10.329959 1.112618 11.546473 5.163037 5.481113 4.779247 4.427446 6.791907 7.042613 3.155784 2.589671 7.706919 7.994321 3.083898 2.509770 9.183221 10.554000 10.361348 1.803018 0.000000 2.435560 2.835987 12.598037 3.987164 4.180578 2.265195 2.757657 6.580425 7.656587 5.124638 9.073623 4.203293 10.205508 2.191237 11.583023 1.110627 6.802041 6.922300 7.706906 7.584762 5.022544 5.178130 9.325639 9.227551 4.591022 4.676143 10.259959 10.163871 2.560976 2.513059 3.104363 11.808810 11.726560 0.000000 2.438867 4.098441 12.265072 5.147275 5.282456 3.979373 2.682090 6.310010 7.361268 4.883521 8.768271 4.013782 9.885656 2.205543 11.259178 1.105980 6.770364 6.424149 7.202364 7.498711 5.101575 4.625072 8.854199 9.099683 4.733443 4.126532 9.783189 9.999181 2.958208 3.113222 2.572078 11.352447 11.543852 1.793613 0.000000 14.966405 15.898959 0.990328 15.910908 17.468781 14.927739 10.910780 7.139828 5.849547 8.421160 4.568271 9.704061 3.288825 12.209381 2.031482 13.307684 7.262551 7.270211 5.995836 5.998549 8.527146 8.534792 4.768313 4.766130 9.771054 9.831791 3.532724 3.536191 10.962443 12.564207 12.222706 2.411757 2.413220 13.490342 13.155141 0.000000 4.173951 2.359563 15.888856 1.003756 2.806341 3.236070 6.425377 9.721351 11.061713 8.649481 12.193881 7.336693 13.532081 5.258324 14.686425 5.029803 9.451695 9.979381 11.458191 10.994562 8.550718 9.136615 12.395333 11.973590 7.005800 7.673371 13.871297 13.491098 6.401654 4.426933 5.737244 14.884502 14.529355 4.786406 6.057019 16.665874 0.000000 1.5138627 0.0651567 0.0643899 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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 51757 LenC2= 7747 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.70D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1505.25410842811 -1504.94544133304 0.308667095071 -1505.67391079284 -0.728469459800 -1505.93777413431 -0.263863341468 -1505.94363181990 -0.005857685593 -1505.97223533692 -0.028603517013 -1505.97494334240 -0.002708005485 -1505.97524315628 -0.000299813882 -1505.97528894840 -0.000045792122 -1505.97529331908 -0.000004370678 -1505.97512590130 0.000167417785 -1505.97512590488 -0.000000003582 -1505.97512598760 -0.000000082717 -1505.97512613398 -0.000000146381 -1505.97512616830 -0.000000034319 -1505.97512616979 -0.000000001489 -1505.97512616992 -0.000000000138 -1505.97512616996 -0.000000000040 -1505.97512616996 0.000000000010 -1505.97512617 19 1.502488693180e+03 -6.215803633277e+03 1.874916632390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39463355e+00 1.26564368e+00 2.35089618e-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 16 16 8 8 8 8 7 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 0.000821560 0.018796508 -0.090411930 0.088264665 0.066991381 -0.040030055 0.009004881 -0.019369167 -0.000091778 0.053031031 0.027521540 0.023485194 -0.200507466 0.084685301 0.014803550 0.042003547 -0.201556987 0.074243224 -0.003351389 0.018495224 0.000989901 0.000169465 -0.005380782 0.000356773 -0.000041532 0.005609393 0.000214265 -0.002520459 0.005731591 -0.003773588 -0.000396548 -0.005037492 -0.000432597 -0.002617306 -0.011307448 -0.009511840 0.001915458 0.005851691 0.000545206 0.013574855 -0.003516906 0.001205030 -0.000233905 -0.008588766 -0.000386464 0.017710672 -0.012341876 -0.000494981 0.000118530 0.000002850 0.002013163 0.000160514 -0.000119240 -0.001688159 0.000154952 0.000606651 -0.001626983 -0.000163244 0.000195604 0.001900700 -0.000700535 0.000039102 0.003130791 -0.001223886 0.002409951 0.000077384 -0.000214270 0.000292427 -0.001783727 -0.000586370 0.000012682 0.001779631 -0.000673563 0.000703579 0.003714713 0.000052347 -0.002654073 0.002112756 0.000826410 0.003446154 -0.000889162 0.000529593 0.003353231 0.001508298 0.000604240 -0.004331127 0.002639518 -0.000239117 -0.001321728 -0.003108746 0.000334482 -0.005969223 0.000748380 -0.006292853 0.005872193 -0.003438961 -0.007099594 0.005521970 0.002490477 -0.002802478 0.004165788 0.000769577 -0.002746587 0.004098988 0.004165998 0.013840142 0.005547187 0.001771884 -0.010706247 0.011543830 0.013002556 0.201556987 0.033561342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1506.08627947092 -1506.08629025875 -0.000010787837 -1506.08627294026 0.000017318496 -1506.08628872226 -0.000015782001 -1506.08629069753 -0.000001975276 -1506.08629074163 -0.000000044094 -1506.08629075825 -0.000000016617 -1506.08629075935 -0.000000001103 -1506.08629075944 -0.000000000087 -1506.08629075947 -0.000000000029 -1506.08629075947 -0.000000000003 -1506.08629076 11 1.500469068799e+03 -6.072090996544e+03 1.804954194368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.311425 -88.122054 -18.810986 -18.801950 -18.800749 -18.756496 -14.013098 -9.946448 -9.944007 -9.943060 -9.937849 -9.904844 -9.901180 -9.897492 -9.896853 -9.891045 -7.902068 -7.720669 -5.922177 -5.921214 -5.918059 -5.745375 -5.740072 -5.728762 -1.006453 -0.925032 -0.920923 -0.910079 -0.849118 -0.747863 -0.734905 -0.708144 -0.670840 -0.646833 -0.620404 -0.592960 -0.562001 -0.550036 -0.526684 -0.521677 -0.479502 -0.463617 -0.452607 -0.450056 -0.438179 -0.429577 -0.424260 -0.421952 -0.413337 -0.394393 -0.377660 -0.372508 -0.366661 -0.357415 -0.348575 -0.344060 -0.336293 -0.327302 -0.314333 -0.312858 -0.293584 -0.292154 -0.291621 -0.287073 -0.284990 -0.282898 -0.273892 -0.270961 -0.268487 -0.258720 -0.227591 -0.215776 -0.196001 -0.183824 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74118 1.22714 0.98019 1.00676 1.10421 0.89668 1.79259 1.80748 1.79079 0.21232 0.20999 0.21412 0.61593 0.80869 0.56742 0.46526 0.84849 0.61416 0.74119 1.22716 0.97956 1.00509 1.18996 0.57739 1.79555 1.79355 1.79817 0.20860 0.21036 0.21040 0.68647 0.64266 0.69390 0.28021 0.41857 0.57069 1.13238 0.85948 0.94612 0.91803 0.96314 1.11333 1.35360 0.20612 0.42679 0.53298 1.13269 0.85915 0.96923 0.96286 1.19088 0.98419 1.15083 0.46977 0.41453 0.42570 1.13291 0.85884 0.98804 1.01366 0.85030 1.20000 1.19274 0.29410 0.47913 0.48741 1.13290 0.85887 0.98507 1.01390 1.08104 1.08021 1.08511 0.41286 0.41662 0.43713 1.15929 0.83111 0.82991 0.73821 0.91991 0.99151 1.14333 0.08932 0.21308 0.36256 1.17430 0.81424 0.72309 0.62013 0.85715 0.87962 0.91685 0.05028 0.14132 0.19059 1.17431 0.81423 0.72415 0.61866 0.85637 0.87832 0.91766 0.04362 0.13671 0.20675 1.17429 0.81421 0.72367 0.62315 0.85573 0.87863 0.92442 0.06473 0.14099 0.19642 1.17430 0.81425 0.72258 0.62201 0.85812 0.87967 0.91506 0.06240 0.14533 0.18269 1.17434 0.81425 0.73253 0.62255 0.80998 0.87430 0.94099 0.03426 0.12242 0.24236 1.17428 0.81423 0.72629 0.60252 0.85300 0.88233 0.93037 0.03532 0.12940 0.21692 1.17434 0.81429 0.73440 0.59654 0.80385 0.88312 0.94206 0.00219 0.10923 0.20438 1.17444 0.81422 0.74341 0.61456 0.78589 0.83725 0.94726 0.07086 0.12342 0.22977 1.17435 0.81412 0.71680 0.83092 0.79613 0.89798 0.94679 0.11153 0.18324 0.29273 0.51336 0.29419 0.51323 0.29514 0.51340 0.28919 0.51338 0.29164 0.51288 0.29804 0.51222 0.26724 0.51344 0.29655 0.51346 0.29687 0.51152 0.28757 0.51464 0.26645 0.51179 0.27348 0.51179 0.27395 0.50117 0.22639 0.50882 0.26236 0.51303 0.26686 0.51579 0.29693 0.51581 0.29678 0.49596 0.19558 0.50245 0.19930 0.49072 0.16779 0.47354 0.14787 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 S S O O O O N 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 0.096620 0.970527 -0.451968 -0.559824 -0.497126 -0.503722 -0.278222 -0.367577 -0.370770 -0.396244 -0.376414 -0.367987 -0.364657 -0.264399 -0.341088 -0.764590 0.192454 0.191630 0.197412 0.194976 0.189086 0.220538 0.190015 0.189678 0.200910 0.218904 0.214732 0.214260 0.272435 0.228816 0.220109 0.187271 0.187413 0.308464 0.298253 0.341489 0.378594 0.00000 1.99056495e+00 1.18697625e+00 1.02465899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0595 3.0170 0.2604 5.8965 -142.6873 -118.6503 -111.3278 7.7811 -1.3264 3.9611 -18.4655 5.5715 12.8940 7.7811 -1.3264 3.9611 557.0576 -11.1128 12.6603 63.0858 227.0597 73.4685 45.3516 9.3330 -0.7655 -21.5247 -19344.1127 -463.9885 -610.9062 703.7765 -231.1351 49.7375 23.4398 -182.8142 41.2137 -3473.2211 -3101.6774 -171.0232 262.8697 -45.5234 -52.1756 0 -1506.0862908 2.484E-9 6.506E-6 -13.7286196,4.1422719,9.5863477,5.7850618,-0.98611,2.9450128 C01 [X(C9H21N1O4S2)] 1.990565 1.1869762 0.1024659 @ -0.000008703 0.000016449 -0.000016125 -0.000013957 0.000002104 0.000014025 -0.000002765 -0.000005553 -0.000001109 0.000000885 -0.000013290 0.000005505 0.000019543 0.000005596 -0.000013653 -0.000009865 0.000008102 -0.000010108 -0.000003814 0.000019389 0.000000433 -0.000002257 -0.000001120 0.000002060 0.000000787 -0.000002025 -0.000001100 0.000003202 0.000001594 -0.000002152 0.000000391 -0.000005478 0.000003169 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AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:12.1;2.1,3.1,4.3/rA:37S1S3OOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210314 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C9H21NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.23059999999987 0 1 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:12.1;2.1,3.1,4.3/rA:37S1S3OOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29996.inp" -scrdir="/scratch/" chk=000210314-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 000210314 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 32 32 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000194 0.000046 0.082383 0.027503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610910e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.5814301888 218 492 218 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 250.23059999999987 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:12.1;2.1,3.1,4.3/rA:37S1S3OOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485940 0.000000 14.124793 15.048791 0.000000 3.279974 1.863454 15.127322 0.000000 3.525501 1.617928 16.605993 2.805238 0.000000 3.340247 1.625451 14.056740 2.826560 2.789804 0.000000 4.130886 5.146983 10.054451 5.528836 6.689435 4.528332 0.000000 7.871938 8.874420 6.348470 8.892509 10.463333 8.106804 3.871231 0.000000 9.148574 10.103045 4.987079 10.253079 11.662894 9.201132 5.067940 1.544989 0.000000 6.588705 7.567184 7.562117 7.802445 9.123090 6.756623 2.492454 1.545064 2.575541 0.000000 10.439959 11.411633 3.818469 11.401027 12.997597 10.551904 6.413540 2.579654 1.545385 3.959307 0.000000 5.325441 6.383947 8.895307 6.453868 7.970595 5.792152 1.474323 2.568136 3.949994 1.540989 5.147785 0.000000 11.713529 12.651162 2.415163 12.751216 14.211304 11.696436 7.640656 3.957247 2.572750 5.148259 1.545196 6.487616 0.000000 2.828964 4.040545 11.382998 4.301508 5.584376 3.826850 1.467590 5.084671 6.405977 3.855918 7.662959 2.520286 8.969142 0.000000 12.993129 13.944690 1.473908 13.918456 15.526660 13.028196 8.956708 5.140613 3.939670 6.480730 2.560996 7.708723 1.530679 10.222871 0.000000 1.868255 3.222646 12.437161 4.110366 4.585793 3.118884 2.444499 6.289971 7.462563 4.898187 8.829865 3.813463 10.029525 1.539579 11.366873 0.000000 8.075458 8.857986 6.540286 8.682658 10.468037 8.072843 4.162213 1.110008 2.179894 2.182482 2.802080 2.806731 4.245190 5.249955 5.255060 6.572850 0.000000 7.905648 9.159338 6.544592 9.105773 10.744190 8.567974 4.167520 1.110107 2.178832 2.181560 2.813295 2.791058 4.247839 5.206124 5.266696 6.459898 1.777021 0.000000 9.174214 10.302047 5.091372 10.609130 11.820670 9.433526 5.197994 2.180158 1.109608 2.809374 2.179612 4.237537 2.795509 6.557832 4.225251 7.467398 3.095347 2.528607 0.000000 9.310464 10.023823 5.095994 10.241065 11.558176 8.973165 5.182424 2.180735 1.109897 2.799028 2.179088 4.241389 2.801021 6.583635 4.224657 7.552833 2.540943 3.095147 1.775845 0.000000 6.813822 7.457580 7.638169 7.775276 8.986811 6.439944 2.722311 2.178107 2.811532 1.110926 4.246245 2.178157 5.270452 4.143263 6.657922 5.040655 2.525756 3.095499 3.151305 2.577034 0.000000 6.612799 7.813067 7.641203 8.251264 9.305591 7.047290 2.729802 2.188440 2.810027 1.107231 4.258937 2.168257 5.272168 4.091760 6.670402 4.889601 3.102105 2.550398 2.588287 3.118470 1.778825 0.000000 10.465556 11.632938 4.136972 11.563441 13.223714 10.908883 6.596452 2.803482 2.179183 4.248251 1.110449 5.259909 2.184805 7.742758 2.800918 8.952828 3.115709 2.579629 2.536507 3.094182 4.782007 4.460457 0.000000 10.589861 11.391278 4.135915 11.232340 12.993315 10.516098 6.587814 2.808952 2.178572 4.244061 1.110416 5.268142 2.185134 7.769500 2.795733 9.027766 2.573430 3.144239 3.094004 2.529699 4.425303 4.788738 1.777667 0.000000 5.642876 6.402053 9.013510 6.188996 8.018658 5.800166 2.156913 2.768858 4.224966 2.182989 5.235076 1.118241 6.648682 2.858347 7.758675 4.296471 2.544196 3.065122 4.762065 4.442252 2.559932 3.092645 5.391045 5.117276 0.000000 5.334341 6.748423 9.063570 6.739886 8.305697 6.396578 2.098393 2.834147 4.259256 2.180649 5.304276 1.108331 6.694789 2.727342 7.828109 4.038804 3.189124 2.602589 4.428863 4.793617 3.095635 2.502413 5.181834 5.503263 1.783662 0.000000 11.746909 12.825858 2.618013 13.052242 14.356683 11.897048 7.742521 4.257916 2.819240 5.284875 2.187727 6.679440 1.107299 9.091540 2.154985 10.048087 4.790461 4.444890 2.585948 3.146936 5.477885 5.174158 2.540970 3.103567 7.013813 6.813953 0.000000 11.852245 12.601013 2.621203 12.755180 14.138373 11.531124 7.729240 4.257943 2.813160 5.275610 2.187736 6.681366 1.107376 9.109165 2.155235 10.108637 4.454710 4.792966 3.127833 2.585073 5.162048 5.452908 3.103422 2.546220 6.802123 7.058054 1.778657 0.000000 4.466207 5.047509 10.077099 5.588454 6.555266 4.128032 1.028230 4.137310 5.151168 2.676557 6.567245 2.108856 7.687268 2.104843 9.058475 2.678411 4.371900 4.664839 5.313747 5.044151 2.471061 2.951437 6.912006 6.709151 2.595617 2.984674 7.814310 7.628496 0.000000 3.009147 3.637289 11.767419 3.509966 5.240182 3.443837 2.176009 5.456961 6.838818 4.361529 8.012559 2.956837 9.368047 1.115042 10.562025 2.175967 5.395478 5.641016 7.149719 6.950526 4.525548 4.823020 8.135298 7.966379 2.863386 3.279545 9.610180 9.462987 2.564629 0.000000 2.987872 4.671971 11.432254 4.744232 6.142198 4.750228 2.094978 5.137866 6.527870 4.096506 7.678931 2.680233 9.040028 1.106983 10.221636 2.180174 5.355373 5.019632 6.631748 6.882797 4.640069 4.256619 7.598818 7.824843 3.067789 2.417214 9.126399 9.311225 2.987733 1.785093 0.000000 13.042175 14.155546 2.138718 14.082059 15.745595 13.347282 9.115853 5.282308 4.249905 6.686705 2.811255 7.811730 2.179059 10.311204 1.112683 11.490215 5.455801 5.171619 4.437726 4.780962 7.036377 6.824239 2.592202 3.142779 7.893474 7.773246 2.512093 3.084314 9.338062 10.684722 10.189958 0.000000 13.141329 13.952156 2.138680 13.806786 15.546770 13.020108 9.107034 5.285308 4.247637 6.681656 2.813955 7.816451 2.178885 10.329958 1.112618 11.546473 5.163038 5.481113 4.779247 4.427446 6.791907 7.042613 3.155783 2.589671 7.706920 7.994321 3.083899 2.509770 9.183221 10.554001 10.361349 1.803018 0.000000 2.435560 2.835987 12.598037 3.987164 4.180577 2.265195 2.757657 6.580425 7.656588 5.124638 9.073623 4.203293 10.205508 2.191237 11.583023 1.110627 6.802041 6.922300 7.706907 7.584762 5.022544 5.178130 9.325640 9.227552 4.591022 4.676143 10.259960 10.163871 2.560977 2.513060 3.104363 11.808810 11.726560 0.000000 2.438867 4.098441 12.265073 5.147275 5.282456 3.979373 2.682090 6.310010 7.361268 4.883522 8.768272 4.013782 9.885656 2.205543 11.259178 1.105980 6.770365 6.424149 7.202364 7.498711 5.101576 4.625072 8.854200 9.099684 4.733443 4.126532 9.783190 9.999181 2.958209 3.113223 2.572077 11.352447 11.543853 1.793613 0.000000 14.966406 15.898959 0.990328 15.910908 17.468781 14.927739 10.910780 7.139828 5.849546 8.421160 4.568271 9.704061 3.288824 12.209380 2.031482 13.307684 7.262551 7.270211 5.995836 5.998549 8.527145 8.534792 4.768312 4.766130 9.771055 9.831791 3.532724 3.536191 10.962442 12.564207 12.222706 2.411757 2.413220 13.490342 13.155142 0.000000 4.173950 2.359562 15.888856 1.003756 2.806341 3.236070 6.425377 9.721351 11.061713 8.649481 12.193882 7.336692 13.532081 5.258324 14.686425 5.029803 9.451695 9.979381 11.458191 10.994562 8.550718 9.136615 12.395333 11.973590 7.005800 7.673371 13.871297 13.491098 6.401654 4.426933 5.737244 14.884502 14.529355 4.786406 6.057019 16.665874 0.000000 C9H21NO4S2 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 0 250.23059999999987 AuxInfo=1/0/N:9,8,11,10,13,12,14,15,16,7,3,1;4,5,6,2/E:;(2,3)/CRV:12.1;2.1,3.1,4.3/rA:37S1S3OOO1O1NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s7s10;s11;s7;s3s13;s1s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s14;s14;s15;s15;s16;s16;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5138627 0.0651567 0.0643899 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= 10731 NPrTT= 51757 LenC2= 7747 LenP2D= 23546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.70D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1505.30931609435 -1505.56859602021 -0.259279925861 -1505.39399485781 0.174601162400 -1503.42191426750 1.972080590318 -1503.42185896279 0.000055304705 -1502.03217224602 1.389686716773 -1485.80326708391 16.228905162111 -1498.02721141029 -12.223944326386 -1503.46964006711 -5.442428656812 -1505.06974647871 -1.600106411601 -1505.58604164700 -0.516295168295 -1504.61541000951 0.970631637494 -1505.19282236474 -0.577412355232 -1505.87213186733 -0.679309502590 -1505.80387058949 0.068261277844 -1506.05962649834 -0.255755908852 -1505.55693843407 0.502688064270 -1505.96142233570 -0.404483901631 -1506.04235187790 -0.080929542201 -1506.06583792093 -0.023486043030 -1506.08051498135 -0.014677060422 -1506.08553163075 -0.005016649399 -1506.08606644585 -0.000534815099 -1506.08621200140 -0.000145555546 -1506.08623397019 -0.000021968794 -1506.08623405539 -0.000000085194 -1506.08623411058 -0.000000055197 -1506.08623411060 -0.000000000020 -1506.08623411359 -0.000000002984 -1506.08623411397 -0.000000000385 -1506.08623411403 -0.000000000059 -1506.08623411403 -0.000000000001 -1506.08623411 32 1.500469284659e+03 -6.072091320122e+03 1.804954371160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186857. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.15D+04 1.76D+02. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.01D+04 1.14D+01. 111 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.84D+01 6.82D-01. 110 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.98D-02 3.00D-02. 57 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.00D-06 1.85D-04. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.43D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.58D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.740 26.337 152.470 -0.239 0.994 134.969 1912.897 156.158 423.046 -19.219 37.822 283.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1926.600S 2017-11-11T02:55:26.000+01:00 -88.31142 -88.12205 -18.81098 -18.80195 -18.80074 -18.75649 -14.01310 -9.94645 -9.94401 -9.94306 -9.93785 -9.90484 -9.90118 -9.89749 -9.89685 -9.89104 -7.90206 -7.72067 -5.92217 -5.92121 -5.91805 -5.74538 -5.74007 -5.72876 -1.00645 -0.92503 -0.92092 -0.91008 -0.84912 -0.74786 -0.73490 -0.70814 -0.67084 -0.64683 -0.62040 -0.59296 -0.56200 -0.55004 -0.52669 -0.52168 -0.47950 -0.46362 -0.45260 -0.45005 -0.43818 -0.42958 -0.42426 -0.42195 -0.41334 -0.39439 -0.37766 -0.37251 -0.36666 -0.35741 -0.34857 -0.34406 -0.33629 -0.32730 -0.31433 -0.31286 -0.29358 -0.29215 -0.29162 -0.28707 -0.28499 -0.28290 -0.27389 -0.27096 -0.26848 -0.25872 -0.22759 -0.21577 -0.19600 -0.18383 -0.10465 -0.04503 -0.01951 0.01887 0.03690 0.04439 0.05615 0.07267 0.08022 0.08244 0.09368 0.10151 0.11035 0.12039 0.12148 0.12947 0.13539 0.14016 0.14743 0.15938 0.16069 0.16515 0.17121 0.17440 0.17949 0.18462 0.18779 0.19184 0.20178 0.20584 0.21853 0.22368 0.23269 0.23528 0.24501 0.25662 0.26319 0.28129 0.28258 0.29372 0.29799 0.30118 0.30644 0.32310 0.33307 0.33997 0.34512 0.35414 0.36371 0.38083 0.39248 0.39594 0.41343 0.42485 0.43932 0.44334 0.45889 0.46388 0.47725 0.48167 0.48820 0.49635 0.51219 0.52018 0.53126 0.54486 0.54809 0.58984 0.59487 0.60227 0.61574 0.63088 0.65955 0.66381 0.69856 0.70693 0.72692 0.74352 0.75388 0.77006 0.77645 0.78374 0.80210 0.82656 0.82922 0.86029 0.86504 0.89160 0.90326 0.92534 0.94340 0.95836 0.96784 0.97041 0.98472 0.99700 1.00561 1.02284 1.02626 1.04294 1.07285 1.08476 1.10034 1.11589 1.12063 1.14748 1.15463 1.15791 1.16895 1.17848 1.19791 1.23165 1.25188 1.28579 1.33759 1.36584 1.46990 1.51943 1.55405 1.65501 4.97747 5.02085 5.02818 5.10468 5.12561 5.16966 7.09276 7.33476 22.46313 22.50557 22.53622 22.57267 22.59908 22.61628 22.64779 22.66838 22.67780 31.47676 41.33266 41.36342 41.42378 41.48405 191.28357 191.56217 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 S S O O O O N 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 0.096638 0.970521 -0.451985 -0.559831 -0.497125 -0.503731 -0.278145 -0.367612 -0.370759 -0.396182 -0.376416 -0.368071 -0.364602 -0.264533 -0.341089 -0.764522 0.192465 0.191637 0.197408 0.194969 0.189068 0.220538 0.190012 0.189675 0.200938 0.218927 0.214720 0.214246 0.272423 0.228831 0.220135 0.187268 0.187418 0.308436 0.298250 0.341486 0.378593 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 S S O O O O N C C C C C C C C C 0.096638 0.970521 -0.110499 -0.181238 -0.497125 -0.503731 -0.005723 0.016490 0.021618 0.013423 0.003272 0.051794 0.064364 0.184433 0.033598 -0.157836 0.00000 1.98574941e+00 1.05264643e-01 1.19476272e+00 3.89740338e+02 2.63371923e+01 1.52469759e+02 -2.38734798e-01 9.93622140e-01 1.34969243e+02 -17.0897 -5.0393 -0.0017 -0.0015 0.0017 3.1433 11.5017 17.4481 22.8317 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 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 -7.4623 16.2160 22.5292 32.0864 35.2501 46.9669 71.6302 82.6734 87.8712 107.6227 117.3024 128.3431 129.5520 140.3257 147.0172 166.9431 173.9442 185.0482 210.6992 241.8373 256.9613 275.8772 280.6865 305.0903 318.0198 367.8597 402.5686 433.7057 464.1613 509.1556 523.4361 605.3230 701.3212 727.7495 745.4517 746.9693 779.2286 826.9748 832.7872 910.0748 930.1110 959.8312 973.4774 988.7829 996.3757 1007.2763 1031.4876 1047.6124 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