Gaussian 09 GINC-KIMIK2125 CBGUSER 000092478 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 239.1246609999999 0 1 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25388.inp" -scrdir="/scratch/" chk=000092478.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000092478 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 2 14 4 5 6 15 32 33 34 10 12 22 11 13 25 10 11 16 17 18 19 20 21 14 23 24 15 26 27 28 29 30 31 2.0937 1.8163 1.6225 1.6225 1.5046 1.4215 0.9725 0.9809 0.981 1.4579 1.4561 1.0197 1.4588 1.4558 1.0197 1.5302 1.5296 1.0983 1.0982 1.0971 1.0969 1.0968 1.0966 1.5236 1.0976 1.0971 1.5203 1.0972 1.0975 1.0952 1.0953 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 15 2 2 10 10 12 11 11 13 10 10 10 11 11 16 7 7 7 9 9 18 8 8 8 9 9 20 7 7 7 14 14 23 8 8 8 15 15 26 1 1 1 12 12 28 3 3 3 13 13 30 1 2 2 2 2 2 2 3 4 5 7 7 7 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 14 4 5 6 5 6 6 32 33 34 12 22 22 13 25 25 11 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 14 23 24 23 24 24 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 104.9939 108.7248 109.2982 111.4145 101.4847 112.6929 112.7338 107.055 118.7441 118.7464 110.9166 109.6403 109.9242 110.8819 109.6987 109.8163 112.9662 109.2589 109.0053 109.2035 109.4801 106.7351 111.9797 109.9586 109.7693 108.8472 108.6154 107.5564 110.1916 110.2952 110.0953 109.2607 109.034 107.9181 109.8545 109.9024 109.5752 109.7063 109.6938 108.0827 110.6762 110.6547 110.9134 108.9738 108.9453 106.5642 110.3448 108.3878 108.2925 110.8222 110.8738 108.0271 108.7437 108.4906 108.324 111.1046 111.1735 108.9249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 2 2 2 1 5 6 1 4 6 32 32 32 12 12 12 22 22 22 10 10 10 22 22 22 13 13 13 25 25 25 11 11 11 25 25 25 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 7 7 7 23 23 23 24 24 24 8 8 8 26 26 26 27 27 27 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 14 14 14 4 4 4 5 5 5 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 5 6 12 28 29 33 33 33 34 34 34 13 30 31 9 18 19 9 18 19 14 23 24 14 23 24 9 20 21 9 20 21 15 26 27 15 26 27 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 28 29 1 28 29 1 28 29 3 30 31 3 30 31 3 30 31 -175.2177 -65.253 59.9973 -179.996 58.4852 -58.4745 -172.063 72.7893 -48.0343 172.4229 -72.8544 47.9405 179.9616 59.0035 -59.0959 -179.5495 59.3059 -58.8285 58.8663 -62.2783 179.5873 -178.4847 -57.6866 60.9397 -57.0671 63.731 -177.6427 -179.5602 59.7269 -59.2583 58.9747 -61.7381 179.2767 -178.2351 60.8573 -57.1906 -56.8392 -177.7467 64.2053 -179.2252 -57.441 59.3867 -57.4572 64.3271 -178.8453 58.8346 -179.3811 -62.5535 -179.3102 -57.9788 59.7506 58.8905 -179.7781 -62.0487 -57.6373 63.694 -178.5765 -179.9788 -59.9152 60.0433 59.1049 179.1685 -60.8729 -59.4749 60.5887 -179.4528 179.2635 -61.3986 60.089 -58.8369 60.501 -178.0114 57.0601 176.3979 -62.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 6847 LenP2D= 20990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.50D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00258 0.00316 0.00361 0.00368 0.00421 0.00477 0.00507 0.00667 0.00767 0.00885 0.00928 0.01234 0.01955 0.02422 0.03565 0.04380 0.04441 0.04586 0.04795 0.04849 0.05220 0.05393 0.05560 0.05585 0.05632 0.05714 0.05823 0.06064 0.08317 0.08733 0.09021 0.09162 0.09189 0.09360 0.10198 0.11047 0.11384 0.11702 0.11786 0.12181 0.12250 0.12578 0.12668 0.12735 0.12921 0.12984 0.13527 0.14634 0.14871 0.15954 0.16401 0.17303 0.20451 0.21282 0.21900 0.21932 0.22066 0.22299 0.22737 0.22903 0.23725 0.24670 0.27878 0.29434 0.29548 0.29609 0.30481 0.32606 0.33837 0.33895 0.33984 0.34014 0.34018 0.34044 0.34060 0.34117 0.34188 0.34249 0.34354 0.34633 0.34880 0.36739 0.37457 0.37556 0.38774 0.40481 0.42690 0.43798 0.44499 0.44910 0.47221 0.51185 0.51986 0.52923 0.66775 RFO step: Lambda=-2.50652334D-07. 1 2 3 0.00214633 0.00000399 0.00000000 0.00000267 0.00000011 0.00000011 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 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 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 4.27849 3.60092 3.29380 3.24352 3.01013 2.78244 1.86996 1.87259 1.87721 2.79713 2.78350 1.94593 2.79473 2.79550 1.94764 2.91098 2.91138 2.09434 2.09461 2.11630 2.09463 2.11825 2.09481 2.90411 2.11412 2.09026 2.89553 2.08987 2.10994 2.08295 2.08428 2.09561 2.10432 1.67466 1.93377 1.75144 1.99697 1.66357 1.98814 2.09293 1.91087 2.00947 1.98425 2.01898 1.94684 1.94782 2.00227 1.93544 1.94554 1.96432 1.92316 1.89307 1.89150 1.92366 1.86570 1.93324 1.96597 1.88229 1.90488 1.91366 1.86195 1.93377 1.96957 1.88109 1.90598 1.91197 1.85931 1.89900 1.98209 1.89244 1.90904 1.91207 1.86828 1.92202 1.89190 1.98747 1.89658 1.89683 1.86650 1.96504 1.82638 1.86802 1.94286 1.94554 1.91076 1.85600 1.95210 1.93296 1.90926 1.92087 1.89256 2.10582 -2.43563 -0.17073 -1.40990 2.76070 0.73376 -1.58254 2.89946 0.69863 -2.53371 -0.57368 1.54772 3.07658 0.99331 -1.11994 -3.11759 1.02657 -1.02341 0.91449 -1.22453 3.00867 2.87519 -1.27746 0.79674 -1.15737 0.97316 3.04736 -3.12208 1.01766 -1.03039 0.93795 -1.20549 3.02964 2.98643 0.91372 -1.16122 -1.07875 3.13173 1.05679 -3.13164 -0.95747 1.07622 -1.01828 1.15589 -3.09361 1.01846 -3.09056 -1.05687 3.14029 -0.96300 1.06718 1.00893 -3.09436 -1.06418 -1.02718 1.15272 -3.10029 3.13752 -1.10107 1.03795 0.96328 3.00787 -1.13630 -1.07952 0.96507 3.10408 3.09937 -1.07280 1.00485 -1.11398 0.99704 3.07468 0.91121 3.02222 -1.18332 0.00008 -0.00001 0.00006 0.00001 -0.00005 0.00002 0.00001 -0.00007 0.00001 -0.00004 0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00011 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00002 -0.00009 0.00009 0.00004 0.00000 0.00004 -0.00009 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00004 -0.00004 0.00005 0.00006 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00013 0.00018 0.00007 -0.00011 0.00003 0.00001 -0.00002 -0.00001 -0.00008 0.00005 -0.00006 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00015 0.00007 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00001 -0.00028 0.00038 0.00043 -0.00016 -0.00029 -0.00011 -0.00018 0.00003 0.00010 -0.00064 0.00019 0.00007 0.00002 -0.00001 0.00005 0.00001 -0.00002 -0.00006 0.00001 0.00006 0.00000 0.00002 0.00001 -0.00005 0.00003 -0.00006 0.00003 0.00005 0.00003 0.00011 -0.00015 -0.00006 0.00004 0.00002 -0.00017 -0.00003 0.00021 0.00001 0.00002 -0.00003 0.00005 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00020 -0.00015 0.00019 0.00016 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00115 -0.00120 -0.00121 -0.00088 -0.00096 -0.00080 -0.00050 -0.00092 -0.00047 0.00343 0.00383 0.00340 -0.00099 -0.00099 -0.00097 -0.00102 -0.00091 -0.00096 -0.00129 -0.00118 -0.00123 -0.00053 -0.00066 -0.00057 -0.00023 -0.00037 -0.00028 0.00024 0.00021 0.00022 0.00019 0.00017 0.00017 -0.00046 -0.00046 -0.00046 -0.00039 -0.00040 -0.00039 -0.00088 -0.00098 -0.00094 -0.00086 -0.00097 -0.00093 -0.00088 -0.00098 -0.00094 -0.00068 -0.00056 -0.00054 -0.00063 -0.00051 -0.00049 -0.00068 -0.00056 -0.00055 -0.00085 -0.00099 -0.00075 -0.00071 -0.00085 -0.00061 -0.00069 -0.00083 -0.00059 -0.00023 -0.00023 -0.00024 -0.00020 -0.00020 -0.00021 -0.00024 -0.00023 -0.00024 0.00037 0.00020 0.00023 -0.00007 -0.00006 0.00003 0.00001 -0.00006 0.00003 -0.00008 0.00003 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00014 -0.00007 0.00009 0.00002 0.00000 0.00000 0.00004 0.00011 0.00002 0.00001 0.00004 -0.00044 0.00070 -0.00015 -0.00012 0.00033 -0.00033 0.00000 0.00006 0.00028 -0.00005 0.00007 0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00011 0.00006 -0.00002 0.00006 0.00000 0.00003 0.00021 -0.00004 -0.00010 -0.00010 0.00005 -0.00007 0.00001 -0.00006 0.00010 -0.00003 0.00010 -0.00004 0.00005 -0.00022 0.00013 -0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00005 -0.00001 -0.00018 0.00008 -0.00025 0.00015 0.00013 0.00004 0.00002 0.00006 -0.00007 0.00007 -0.00003 -0.00005 0.00193 0.00198 0.00200 0.00060 0.00045 0.00048 0.00328 0.00265 0.00296 0.00294 0.00258 0.00276 -0.00216 -0.00229 -0.00221 -0.00077 -0.00074 -0.00076 -0.00089 -0.00085 -0.00088 0.00116 0.00092 0.00091 0.00128 0.00104 0.00103 -0.00003 0.00006 0.00013 0.00003 0.00012 0.00019 0.00008 0.00001 0.00003 0.00001 -0.00005 -0.00004 -0.00091 -0.00090 -0.00110 -0.00082 -0.00082 -0.00101 -0.00081 -0.00080 -0.00100 0.00047 0.00037 0.00036 0.00041 0.00031 0.00030 0.00032 0.00022 0.00021 0.00047 0.00056 0.00082 0.00060 0.00069 0.00095 0.00067 0.00076 0.00102 -0.00039 -0.00027 -0.00031 -0.00038 -0.00026 -0.00030 -0.00038 -0.00026 -0.00030 0.00059 0.00033 0.00040 0.00000 -0.00018 0.00006 0.00002 -0.00008 0.00002 -0.00015 0.00008 -0.00004 -0.00005 0.00004 0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 0.00007 0.00004 0.00001 -0.00029 0.00001 0.00005 0.00004 0.00000 0.00003 0.00002 0.00005 0.00003 0.00001 -0.00024 -0.00006 0.00113 -0.00032 -0.00042 0.00023 -0.00051 0.00003 0.00016 -0.00036 0.00014 0.00015 0.00008 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00010 0.00012 -0.00002 0.00007 0.00001 -0.00002 0.00024 -0.00010 -0.00007 -0.00005 0.00009 0.00003 -0.00013 -0.00012 0.00015 -0.00001 -0.00007 -0.00006 0.00026 -0.00021 0.00015 -0.00005 0.00005 -0.00001 0.00001 0.00004 -0.00007 -0.00002 -0.00019 -0.00012 -0.00040 0.00034 0.00028 0.00004 0.00000 0.00007 -0.00007 0.00007 0.00000 -0.00008 0.00078 0.00078 0.00079 -0.00028 -0.00051 -0.00032 0.00278 0.00173 0.00249 0.00637 0.00641 0.00616 -0.00315 -0.00328 -0.00318 -0.00179 -0.00165 -0.00172 -0.00217 -0.00203 -0.00211 0.00063 0.00026 0.00034 0.00105 0.00068 0.00076 0.00021 0.00027 0.00035 0.00022 0.00029 0.00037 -0.00038 -0.00045 -0.00043 -0.00038 -0.00045 -0.00043 -0.00179 -0.00189 -0.00205 -0.00168 -0.00178 -0.00194 -0.00168 -0.00178 -0.00194 -0.00020 -0.00018 -0.00018 -0.00022 -0.00020 -0.00020 -0.00036 -0.00034 -0.00034 -0.00038 -0.00043 0.00007 -0.00011 -0.00016 0.00033 -0.00002 -0.00007 0.00043 -0.00062 -0.00050 -0.00055 -0.00058 -0.00046 -0.00051 -0.00062 -0.00050 -0.00054 4.27908 3.60125 3.29420 3.24352 3.00995 2.78250 1.86998 1.87251 1.87723 2.79698 2.78358 1.94590 2.79468 2.79553 1.94764 2.91098 2.91141 2.09436 2.09464 2.11633 2.09469 2.11830 2.09482 2.90382 2.11413 2.09031 2.89557 2.08987 2.10997 2.08297 2.08433 2.09565 2.10434 1.67442 1.93371 1.75258 1.99665 1.66316 1.98837 2.09242 1.91090 2.00964 1.98389 2.01912 1.94698 1.94790 2.00225 1.93546 1.94553 1.96430 1.92311 1.89297 1.89162 1.92364 1.86578 1.93325 1.96594 1.88253 1.90478 1.91359 1.86190 1.93386 1.96961 1.88096 1.90586 1.91212 1.85930 1.89893 1.98202 1.89270 1.90883 1.91222 1.86823 1.92206 1.89189 1.98748 1.89662 1.89676 1.86648 1.96485 1.82626 1.86762 1.94320 1.94582 1.91080 1.85600 1.95217 1.93290 1.90933 1.92088 1.89248 2.10660 -2.43485 -0.16994 -1.41018 2.76019 0.73345 -1.57976 2.90119 0.70112 -2.52734 -0.56727 1.55388 3.07343 0.99004 -1.12312 -3.11938 1.02492 -1.02514 0.91231 -1.22656 3.00656 2.87582 -1.27720 0.79708 -1.15633 0.97384 3.04811 -3.12187 1.01793 -1.03004 0.93817 -1.20521 3.03001 2.98604 0.91327 -1.16165 -1.07914 3.13127 1.05635 -3.13343 -0.95935 1.07418 -1.01997 1.15411 -3.09555 1.01677 -3.09233 -1.05880 3.14009 -0.96318 1.06700 1.00872 -3.09456 -1.06437 -1.02754 1.15237 -3.10063 3.13715 -1.10149 1.03801 0.96316 3.00771 -1.13597 -1.07954 0.96500 3.10451 3.09875 -1.07330 1.00430 -1.11456 0.99658 3.07417 0.91059 3.02173 -1.18386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000025 0.007712 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.162427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 4 5 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 2 14 4 5 6 15 32 33 34 10 12 22 11 13 25 10 11 16 17 18 19 20 21 14 23 24 15 26 27 28 29 30 31 2.2641 1.9055 1.743 1.7164 1.5929 1.4724 0.9895 0.9909 0.9934 1.4802 1.473 1.0297 1.4789 1.4793 1.0306 1.5404 1.5406 1.1083 1.1084 1.1199 1.1084 1.1209 1.1085 1.5368 1.1187 1.1061 1.5323 1.1059 1.1165 1.1022 1.103 1.1089 1.1136 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 2 1 1 1 4 4 5 15 2 2 10 10 12 11 11 13 10 10 10 11 11 16 7 7 7 9 9 18 8 8 8 9 9 20 7 7 7 14 14 23 8 8 8 15 15 26 1 1 1 12 12 28 3 3 3 13 13 30 1 2 2 2 2 2 2 3 4 5 7 7 7 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 14 4 5 6 5 6 6 32 33 34 12 22 22 13 25 25 11 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 14 23 24 23 24 24 15 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 95.9509 110.7967 100.3503 114.4178 95.3158 113.9122 119.9162 109.4847 115.1344 113.6892 115.6792 111.5454 111.602 114.7217 110.8924 111.471 112.5474 110.1887 108.4647 108.3748 110.2174 106.897 110.7666 112.6416 107.8474 109.1416 109.6445 106.6821 110.7969 112.8482 107.7788 109.2048 109.5479 106.5304 108.8046 113.5652 108.429 109.3802 109.5533 107.0446 110.1234 108.398 113.8737 108.6663 108.6805 106.9425 112.5885 104.6438 107.0294 111.3174 111.4711 109.4787 106.3411 111.847 110.7507 109.3923 110.058 108.4354 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 2 2 2 1 5 6 1 4 6 32 32 32 12 12 12 22 22 22 10 10 10 22 22 22 13 13 13 25 25 25 11 11 11 25 25 25 11 11 11 16 16 16 17 17 17 10 10 10 16 16 16 17 17 17 7 7 7 23 23 23 24 24 24 8 8 8 26 26 26 27 27 1 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 14 14 14 4 4 4 5 5 5 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 5 6 12 28 29 33 33 33 34 34 34 13 30 31 9 18 19 9 18 19 14 23 24 14 23 24 9 20 21 9 20 21 15 26 27 15 26 27 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 1 28 29 1 28 29 1 28 29 3 30 31 3 30 31 3 30 120.6544 -139.5516 -9.7821 -80.7815 158.1767 42.0416 -90.6726 166.1271 40.0288 -145.171 -32.8696 88.678 176.2751 56.9125 -64.1679 -178.6249 58.8181 -58.6373 52.3963 -70.1607 172.3839 164.7363 -73.1933 45.6496 -66.3126 55.7578 174.6007 -178.8817 58.3077 -59.037 53.7408 -69.0697 173.5856 171.1096 52.3523 -66.5329 -61.8081 179.4347 60.5495 -179.4298 -54.8588 61.663 -58.3434 66.2275 -177.2506 58.3533 -177.0758 -60.5539 179.9254 -55.1759 61.145 57.8076 -177.2937 -60.9728 -58.853 66.0457 -177.6334 179.7669 -63.0864 59.4699 55.1918 172.3385 -65.1052 -61.8521 55.2945 177.8509 177.5807 -61.4669 57.5735 -63.8265 57.1259 176.1663 52.2083 173.1607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.1246609999999 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.093693 0.000000 12.487056 14.106407 0.000000 3.032694 1.622529 15.465478 0.000000 3.043268 1.622520 14.256481 2.512668 0.000000 2.991246 1.504567 14.202878 2.603827 2.604437 0.000000 4.057259 5.540003 8.566595 6.934032 5.818187 5.762695 0.000000 8.926451 10.459500 3.679565 11.858758 10.606440 10.549654 4.928481 0.000000 6.493634 8.011434 6.101787 9.408980 8.204145 8.147927 2.477328 2.451154 0.000000 5.145508 6.838956 7.341563 8.134967 7.167685 7.110818 1.457936 3.825611 1.530220 0.000000 7.695925 9.358965 4.791681 10.683365 9.604403 9.541893 3.842229 1.458771 1.529631 2.551068 0.000000 2.746734 4.499754 9.741430 5.739314 4.982488 4.933324 1.456142 6.187855 3.772120 2.400367 4.951429 0.000000 10.095973 11.733589 2.391860 13.078682 11.926005 11.862162 6.197279 1.455750 3.754242 4.950707 2.400231 7.350893 0.000000 1.816332 3.106496 11.002841 4.508530 3.575303 3.503268 2.438974 7.366517 4.915597 3.745719 6.253451 1.523571 8.627752 0.000000 11.370335 12.900926 1.421518 14.306437 13.009117 12.959276 7.375253 2.448158 4.898265 6.249088 3.750881 8.628084 1.520318 9.812350 0.000000 6.676344 8.040562 6.280698 9.502610 8.306629 7.972325 2.709114 2.686254 1.098282 2.157882 2.156654 4.066279 4.039365 5.020925 5.013804 0.000000 6.684263 8.064090 6.265945 9.496573 8.037212 8.266283 2.715723 2.680663 1.098238 2.154590 2.160167 4.064266 4.041923 5.037918 4.995717 1.762662 0.000000 5.248700 7.039336 7.433558 8.255888 7.596641 7.229985 2.102676 4.112576 2.151733 1.097129 2.765039 2.648546 5.068888 4.048009 6.442422 2.503765 3.056194 0.000000 5.254042 7.056065 7.428197 8.241578 7.286691 7.541687 2.100141 4.111265 2.148576 1.096905 2.776619 2.641786 5.078631 4.058890 6.431957 3.056156 2.484447 1.770005 0.000000 7.766622 9.519727 4.926393 10.763859 9.698914 9.867939 4.131831 2.107384 2.156324 2.775406 1.096848 5.071124 2.656729 6.447171 4.055872 3.061111 2.508205 3.083336 2.549328 0.000000 7.766626 9.502606 4.940561 10.774395 9.925238 9.622183 4.129282 2.104733 2.153253 2.785706 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0.51246 0.24437 0.51948 0.27793 0.51725 0.24719 0.51351 0.25156 0.51784 0.25169 0.52019 0.28236 0.50880 0.18263 0.51124 0.20656 0.52181 0.26840 0.52472 0.29997 0.49982 0.15228 0.46423 0.12553 0.46714 0.12614 -0.3653 -2.1333 1.9724 2.9282 -83.1151 -108.8059 -112.7010 2.2250 6.9527 -5.7764 18.4256 -7.2652 -11.1603 2.2250 6.9527 -5.7764 51.1810 -29.1598 3.0461 -72.9936 -236.3396 112.4431 -98.8393 -3.3198 10.5619 -24.9341 -11616.1267 -454.2302 -300.5684 474.9055 395.5457 -131.0113 -15.2688 28.2512 -5.3577 -2728.6044 -2925.1326 -118.3833 -282.8381 58.9301 -7.6867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1246609999999 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264078 0.000000 12.787485 13.227650 0.000000 3.311556 1.743003 13.649152 0.000000 3.077085 1.716397 14.887441 2.557032 0.000000 3.262676 1.592890 12.337345 2.797521 2.865384 0.000000 4.180022 4.845769 8.668827 5.700804 6.402663 4.308166 0.000000 9.119955 9.634497 3.725136 10.215885 11.261212 8.791822 4.971770 0.000000 6.643432 7.211092 6.191098 7.891582 8.817951 6.464840 2.486105 2.485696 0.000000 5.357302 5.976011 7.451801 6.525889 7.614873 5.449169 1.480180 3.863388 1.540424 0.000000 7.910232 8.451793 4.893750 8.922004 10.109341 7.741816 3.864290 1.478906 1.540636 2.562516 0.000000 2.870954 3.676462 9.942181 4.431079 5.233271 3.550363 1.472964 6.302217 3.841887 2.500020 5.060222 0.000000 10.391177 10.885611 2.405263 11.326332 12.545729 10.071047 6.298489 1.479314 3.839752 5.051954 2.491070 7.545999 0.000000 1.905523 3.106708 11.094698 4.345755 4.357330 3.164321 2.447585 7.385290 4.907638 3.801443 6.283418 1.536788 8.723547 0.000000 11.584677 12.020349 1.472402 12.559110 13.651011 11.086947 7.424079 2.468974 4.942725 6.312833 3.818897 8.762519 1.532251 9.834676 0.000000 6.862339 7.136801 6.300221 7.889612 8.723719 6.172724 2.734540 2.702024 1.108277 2.186219 2.162943 4.134970 4.091055 5.079019 4.969620 0.000000 6.707730 7.534221 6.395353 8.382014 9.051650 6.851748 2.707846 2.739020 1.108417 2.164037 2.186877 4.092140 4.139486 4.904602 5.096363 1.780719 0.000000 5.618041 5.898375 7.507399 6.190877 7.598902 5.336535 2.172876 4.141226 2.181383 1.119900 2.766390 2.812492 5.154842 4.270487 6.467371 2.561006 3.090007 0.000000 5.400758 6.349310 7.616509 6.805105 7.943007 6.077039 2.103621 4.181191 2.179347 1.108428 2.823709 2.731327 5.225575 4.019172 6.582680 3.100077 2.498448 1.787587 0.000000 7.942700 8.710333 5.123944 9.100380 10.355412 8.189254 4.148670 2.175094 2.183162 2.770327 1.120932 5.172324 2.798107 6.430215 4.247369 3.090764 2.561932 3.043267 2.570371 0.000000 8.092980 8.386964 4.989301 8.682334 10.084282 7.637657 4.174535 2.101702 2.178360 2.818139 1.108525 5.229015 2.719322 6.572732 4.064433 2.498587 3.099922 2.560288 3.202817 1.786730 0.000000 4.498734 4.774851 8.722492 5.754340 6.305545 3.921199 1.029744 5.044111 2.662720 2.090646 4.114514 2.084903 6.424664 2.724766 7.413263 2.472966 2.948190 2.560346 2.977465 4.638263 4.345595 0.000000 3.009764 3.141983 10.243533 3.612595 4.823688 2.961355 2.176885 6.698258 4.316311 2.932918 5.410727 1.118746 7.871571 2.180445 9.107655 4.463185 4.794663 2.809574 3.308650 5.601426 5.350857 2.479974 0.000000 3.068457 4.271523 9.978549 4.774717 5.749369 4.453078 2.103151 6.435754 4.088962 2.644832 5.106521 1.106119 7.575286 2.173259 8.887264 4.633859 4.286963 2.977470 2.410731 4.976610 5.313696 2.977595 1.789004 0.000000 9.147787 9.834631 4.030303 10.553927 11.404458 9.021569 5.049025 1.030647 2.662655 4.113139 2.082432 6.428629 2.089674 7.359384 2.714431 2.949856 2.477058 4.631334 4.345821 2.547489 2.972441 5.144991 6.974236 6.550169 0.000000 10.477515 10.797198 2.660889 11.090890 12.488849 9.969548 6.453871 2.108104 4.107335 5.133786 2.677837 7.608611 1.105913 8.890573 2.157667 4.279109 4.658969 4.993269 5.366233 3.039830 2.434147 6.554542 7.781461 7.648697 2.983070 0.000000 10.620149 11.297748 2.567595 11.694731 12.953762 10.614321 6.654301 2.184485 4.280314 5.348277 2.873261 7.821444 1.116532 9.015987 2.165721 4.768052 4.455967 5.513856 5.288644 2.728771 3.223006 6.935438 8.215352 7.696272 2.515618 1.785875 0.000000 2.430628 4.064256 11.084320 5.329920 5.104697 4.185695 2.742548 7.385671 4.984013 4.037570 6.368527 2.192777 8.739572 1.102250 9.812795 5.272564 4.740426 4.734406 4.083069 6.423661 6.829016 3.149298 3.105867 2.499505 7.214332 9.034599 8.951349 0.000000 2.465470 2.953547 11.229331 4.436589 4.133449 2.569894 2.716129 7.516733 5.076911 4.172367 6.536346 2.195240 8.909248 1.102954 9.909244 5.010023 5.094456 4.593994 4.633673 6.857354 6.792626 2.561616 2.568944 3.101216 7.492145 9.070087 9.322670 1.800624 0.000000 11.604353 11.850567 2.147784 12.411109 13.466966 10.801261 7.428970 2.727769 5.015801 6.412686 4.061734 8.792463 2.169318 9.832122 1.108950 4.797851 5.269681 6.490725 6.857003 4.728981 4.157005 7.269448 9.056862 9.046176 3.088568 2.466689 3.083652 9.891331 9.791059 0.000000 11.645802 12.223623 2.137713 12.889778 13.808030 11.306626 7.511782 2.708657 5.069436 6.516233 4.143281 8.897031 2.181330 9.847399 1.113560 5.134746 4.979459 6.849842 6.740513 4.509239 4.640460 7.511156 9.362163 9.019481 2.513624 3.085985 2.556912 9.709963 9.916265 1.803001 0.000000 13.586738 13.988466 0.989541 14.457270 15.633165 13.036396 9.435413 4.473586 6.952991 8.278097 5.740451 10.750210 3.280024 11.854436 2.029567 6.968673 7.108834 8.353653 8.493626 6.038614 5.848974 9.423711 11.056536 10.836326 4.685453 3.547825 3.507334 11.831542 11.932269 2.405863 2.436160 0.000000 3.759900 2.342486 12.965473 0.990933 3.478266 2.969550 5.396226 9.635554 7.404588 6.036248 8.321800 4.209908 10.675110 4.466215 11.928092 7.405581 7.999856 5.561821 6.339683 8.507501 7.990453 5.464146 3.241357 4.530592 10.050835 10.370224 11.050579 5.497355 4.600616 11.775837 12.324599 13.782597 0.000000 3.933985 2.302801 15.481001 2.524319 0.993375 3.338185 7.138420 11.910680 9.501113 8.275131 10.737936 5.956918 13.156684 5.228369 14.273219 9.373805 9.813384 8.147890 8.625125 11.000307 10.627502 7.014417 5.408147 6.456926 12.116100 13.030640 13.586276 6.033962 4.998400 14.056161 14.487166 16.229747 3.453400 0.000000 1.5324208 0.0852289 0.0835010 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= 181 182 183 183 183 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 7038 LenP2D= 21411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.75D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 186 186 186 186 186 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1426.14544443857 -1425.46555317490 0.679891263663 -1426.37843845584 -0.912885280940 -1426.57313124293 -0.194692787086 -1426.68047868293 -0.107347439998 -1426.73419140149 -0.053712718563 -1426.73880814267 -0.004616741174 -1426.73918573896 -0.000377596299 -1426.73920798691 -0.000022247943 -1426.73921118031 -0.000003193403 -1426.73957098692 -0.000359806609 -1426.73957018326 0.000000803657 -1426.73957124002 -0.000001056762 -1426.73957123891 0.000000001115 -1426.73957126295 -0.000000024036 -1426.73957126337 -0.000000000423 -1426.73957126342 -0.000000000048 -1426.73957126342 -0.000000000007 -1426.73957126 18 1.423018233718e+03 -5.765627170535e+03 1.716590648191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43725675e-01 -8.39291871e-01 7.75989384e-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 16 15 8 8 8 8 7 7 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 -0.004557936 0.064435118 0.012405274 -0.012278433 0.006200316 0.000611974 -0.017121873 0.027319512 0.000239942 0.036791548 0.046371766 0.008704708 -0.008901678 -0.026317933 0.057330432 0.001408983 -0.057798522 -0.076912798 0.001642625 -0.008892683 0.011063081 -0.000059381 -0.003602027 -0.012094862 0.003495462 0.000394812 -0.000214712 -0.012885604 -0.003588432 0.003671542 0.012885699 -0.008057655 -0.002506086 0.009628734 0.002783157 0.000846139 -0.011751209 -0.003344971 -0.000409342 -0.007161059 -0.029477385 0.001261264 0.010915481 -0.007367855 -0.003518807 -0.001951700 -0.004170621 -0.004938734 0.001557482 -0.003921127 0.005138373 -0.003798029 0.012002154 -0.009655464 0.002572599 0.004204526 0.005462255 0.002227055 0.012888346 0.009336540 -0.003273115 0.003519625 -0.005426580 -0.000055622 -0.009014845 -0.006111980 0.004312181 0.012443411 -0.008217643 -0.001200152 0.003199988 0.004376122 0.001583937 -0.008412982 0.006423474 0.001001097 0.001015970 -0.005914768 -0.005277739 0.009829919 0.009309659 -0.003592477 -0.002647714 0.003826920 -0.000943921 -0.003887062 -0.005134613 0.009243092 -0.007973432 -0.006747676 0.008330530 -0.009001026 0.009602166 -0.016179098 -0.004583445 0.000101016 0.003379787 0.001083558 -0.003551039 0.000012735 -0.005632464 0.001644222 0.076912798 0.016249315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1426.79643176745 -1426.79663841182 -0.000206644368 -1426.79663329933 0.000005112486 -1426.79664045522 -0.000007155884 -1426.79669987527 -0.000059420051 -1426.79669674470 0.000003130567 -1426.79670024364 -0.000003498944 -1426.79670025370 -0.000000010060 -1426.79670030145 -0.000000047747 -1426.79670030288 -0.000000001428 -1426.79670030292 -0.000000000045 -1426.79670030295 -0.000000000030 -1426.79670030 12 1.421394578754e+03 -5.753423248809e+03 1.711648542450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.114566 -76.520322 -18.811736 -18.807601 -18.768169 -18.758036 -13.989194 -13.981122 -9.941944 -9.940868 -9.935648 -9.926196 -9.921307 -9.915502 -9.896009 -7.714751 -6.490306 -5.738444 -5.733505 -5.723591 -4.706854 -4.706719 -4.705592 -0.989466 -0.945317 -0.923042 -0.898705 -0.832992 -0.821345 -0.739454 -0.703314 -0.664603 -0.639005 -0.598161 -0.573690 -0.550977 -0.544003 -0.530804 -0.509768 -0.461583 -0.454255 -0.441208 -0.433925 -0.418858 -0.414500 -0.407061 -0.398902 -0.386001 -0.380862 -0.365422 -0.359046 -0.350533 -0.337659 -0.336230 -0.327049 -0.322189 -0.317750 -0.309807 -0.302198 -0.299804 -0.292202 -0.287108 -0.275440 -0.264866 -0.256989 -0.229991 -0.216892 -0.178792 -0.169114 -0.107813 -0.026727 -0.021452 -0.001981 0.031606 0.047632 0.060273 0.063726 0.070686 0.070909 0.086368 0.093662 0.106310 0.116287 0.119527 0.125471 0.132245 0.137424 0.147449 0.156528 0.160909 0.170926 0.171372 0.178947 0.183004 0.189957 0.198189 0.209068 0.217786 0.223106 0.232684 0.235745 0.242342 0.245489 0.269664 0.285024 0.291599 0.296325 0.304417 0.311392 0.325631 0.331108 0.341923 0.355125 0.355482 0.368111 0.381231 0.384460 0.410707 0.414741 0.435281 0.438502 0.458424 0.469813 0.477721 0.491196 0.507353 0.512295 0.533237 0.549288 0.571713 0.598581 0.605678 0.622140 0.633477 0.638852 0.664439 0.674105 0.698515 0.709631 0.729473 0.735940 0.751163 0.761795 0.784158 0.802436 0.804174 0.831270 0.837209 0.850828 0.858682 0.874105 0.891395 0.905287 0.935394 0.952351 0.975945 0.980461 0.989542 0.995241 0.996223 1.020804 1.032007 1.040759 1.064532 1.088026 1.110818 1.122679 1.134310 1.151302 1.156434 1.159101 1.205738 1.226074 1.250018 1.297960 1.334564 1.369173 1.510237 1.563198 1.590003 1.645422 4.576069 4.586786 4.678478 5.108867 5.123017 5.178812 6.103238 7.355101 22.477838 22.512222 22.538909 22.590097 22.610259 22.623190 22.658302 31.497141 31.517751 41.352684 41.406136 41.470265 41.474393 166.440656 191.587268 121.096146 106.133227 29.118504 29.118041 29.119286 29.119412 22.048953 22.049270 15.959878 15.956773 15.958884 15.959370 15.959349 15.958323 15.957112 18.393697 15.608165 17.453618 17.461132 17.474818 14.675811 14.672543 14.676464 2.552120 2.776945 2.546266 2.845647 1.733005 1.764597 1.762968 1.573523 1.736045 1.859853 2.032198 1.806100 1.502270 1.365646 1.449621 1.984067 1.394672 1.330302 1.238311 1.627101 1.426232 1.402512 1.248099 1.534246 1.668056 1.406107 1.318955 1.843263 1.567035 2.220227 1.302106 1.475844 1.753283 1.212130 1.215720 1.880272 2.166120 1.131925 2.186095 2.002385 2.279710 2.246242 1.947476 2.155139 1.647066 1.651009 3.077722 2.299835 2.361715 2.402893 1.460720 2.110309 2.135601 1.186331 1.641701 1.193520 1.279615 1.082473 1.155839 1.256604 1.335181 1.436161 1.642807 1.191688 1.306736 1.274982 1.204705 1.315774 1.374124 1.286479 1.342089 1.363647 1.285785 1.682669 1.428427 1.561712 1.733257 1.586234 1.596575 1.602491 1.270028 1.129855 1.128023 1.182227 1.402501 1.563519 1.852589 2.041171 1.959389 2.234272 1.987409 1.956556 1.785890 2.037984 2.490875 2.253457 2.510973 2.838035 2.136385 2.417252 2.512163 2.541725 2.595015 2.333708 2.603389 2.391138 2.388799 2.415843 2.393527 2.485933 2.471387 2.263235 2.401670 2.538302 2.359110 2.510951 2.648856 2.664044 2.618268 2.522843 2.670200 2.654213 2.870769 2.886407 2.798416 2.896400 2.881173 3.095092 2.824238 3.058495 3.043518 2.927653 3.106585 2.802709 2.648248 2.759738 2.703203 2.921543 2.459835 2.731132 2.637308 2.582860 2.744380 2.638533 2.840035 2.636737 2.787009 2.569913 2.861832 2.791156 3.041562 4.356704 3.045076 4.762874 3.797645 3.657098 4.856000 4.419950 11.469256 11.504933 11.527486 13.838549 13.864504 13.850783 25.353751 29.695195 57.405855 57.407340 57.412002 57.390515 57.382938 57.389012 57.378279 80.073228 80.072708 105.859313 105.856777 105.850663 105.853066 431.282843 495.153523 1.421394578754D+03 PT8714.300S 2017-06-19T23:58:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O O N N 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 0.047444 1.030974 -0.440644 -0.674988 -0.666072 -0.598002 -0.249618 -0.259477 -0.410613 -0.388842 -0.377136 -0.309169 -0.363451 -0.695219 -0.344272 0.209810 0.207286 0.186250 0.213615 0.184723 0.212505 0.243174 0.202585 0.235562 0.234927 0.230472 0.197454 0.308566 0.282203 0.209793 0.175306 0.347899 0.410243 0.406713 0.00000 -18.75804 -13.98919 -13.98112 -9.94194 -9.94087 -9.93565 -9.92620 -9.92131 -9.91550 -9.89601 -7.71475 -6.49031 -5.73844 -5.73350 -5.72359 -4.70685 -4.70672 -4.70559 -0.98947 -0.94532 -0.92304 -0.89870 -0.83299 -0.82134 -0.73945 -0.70331 -0.66460 -0.63901 -0.59816 -0.57369 -0.55098 -0.54400 -0.53080 -0.50977 -0.46158 -0.45425 -0.44121 -0.43392 -0.41886 -0.41450 -0.40706 -0.39890 -0.38600 -0.38086 -0.36542 -0.35905 -0.35053 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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-446.0998 -644.3055 927.7781 -1174.8977 54.7271 -50.3943 -450.4252 -55.8472 -2534.8391 -2551.9158 -182.6089 129.2415 -118.7975 38.1408 0 -1426.7967003 9.62E-9 3.226E-5 -0.0140541,-2.4941211,2.5081752,11.134574,-13.6962835,-0.7026477 C01 [X(C7H19N2O4P1S1)] -0.7294165 0.2483014 -0.3696656 @ -0.000053535 0.000080035 0.000008439 -0.000073991 -0.000067019 -0.000026803 -0.000024544 0.000010675 0.000046094 0.000000538 0.000054701 -0.000096533 0.000009694 -0.000099713 -0.000009128 0.000075139 -0.000000548 0.000024414 -0.000025765 -0.000037114 -0.000043395 0.000012827 0.000011000 -0.000006777 -0.000017109 -0.000005444 -0.000016099 0.000057633 -0.000042784 0.000043024 -0.000006466 -0.000013619 0.000005839 0.000054026 0.000009723 0.000047578 0.000009160 -0.000005134 -0.000013340 -0.000085151 0.000026720 -0.000097211 0.000006448 0.000010633 -0.000008989 0.000009319 0.000002274 0.000004248 0.000011225 0.000006294 0.000011125 0.000005339 -0.000005756 0.000001001 -0.000025399 0.000019408 -0.000009654 -0.000004075 0.000015498 -0.000004929 -0.000016654 -0.000005317 0.000001903 -0.000026660 0.000011670 0.000019553 0.000024954 -0.000010365 0.000034016 0.000022471 0.000042139 -0.000008285 0.000015068 0.000010598 -0.000001045 0.000003110 -0.000001244 0.000007017 -0.000003735 0.000000704 -0.000002615 -0.000002354 0.000014971 0.000019982 0.000024394 -0.000031376 0.000023766 -0.000010592 -0.000015426 0.000013520 0.000008699 0.000011183 0.000008016 0.000000862 -0.000012159 -0.000031237 0.000029044 -0.000014180 0.000067326 -0.000003923 0.000028971 -0.000010820 239.1246609999999 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000092478 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C7H19N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1246609999999 0 1 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11792.inp" -scrdir="/scratch/" chk=000092478-Freq.chk nprocshared=8 mem=31GB #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 000092478 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 32 31 16 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000054 0.134027 0.029542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.435464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.5833686613 204 460 204 69 69 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 34 34 34 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 0 239.1246609999999 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264079 0.000000 12.787485 13.227650 0.000000 3.311556 1.743004 13.649152 0.000000 3.077085 1.716397 14.887441 2.557032 0.000000 3.262676 1.592891 12.337345 2.797522 2.865385 0.000000 4.180022 4.845769 8.668826 5.700804 6.402664 4.308166 0.000000 9.119955 9.634497 3.725135 10.215884 11.261212 8.791822 4.971770 0.000000 6.643432 7.211093 6.191097 7.891582 8.817952 6.464840 2.486104 2.485695 0.000000 5.357302 5.976011 7.451800 6.525889 7.614874 5.449169 1.480180 3.863387 1.540424 0.000000 7.910232 8.451793 4.893750 8.922004 10.109341 7.741816 3.864289 1.478906 1.540636 2.562515 0.000000 2.870954 3.676462 9.942180 4.431078 5.233271 3.550363 1.472965 6.302217 3.841887 2.500020 5.060221 0.000000 10.391178 10.885612 2.405262 11.326332 12.545730 10.071047 6.298489 1.479314 3.839752 5.051954 2.491070 7.545999 0.000000 1.905523 3.106708 11.094698 4.345755 4.357331 3.164322 2.447585 7.385290 4.907638 3.801444 6.283418 1.536789 8.723547 0.000000 11.584677 12.020350 1.472402 12.559110 13.651012 11.086947 7.424079 2.468975 4.942725 6.312833 3.818898 8.762519 1.532251 9.834677 0.000000 6.862339 7.136801 6.300221 7.889612 8.723719 6.172724 2.734539 2.702024 1.108277 2.186219 2.162943 4.134970 4.091055 5.079019 4.969621 0.000000 6.707730 7.534221 6.395353 8.382014 9.051651 6.851748 2.707845 2.739021 1.108417 2.164036 2.186877 4.092140 4.139486 4.904602 5.096364 1.780719 0.000000 5.618041 5.898376 7.507399 6.190877 7.598902 5.336535 2.172876 4.141226 2.181383 1.119901 2.766390 2.812491 5.154843 4.270487 6.467371 2.561006 3.090007 0.000000 5.400758 6.349311 7.616509 6.805105 7.943007 6.077039 2.103621 4.181191 2.179347 1.108428 2.823709 2.731327 5.225575 4.019172 6.582680 3.100077 2.498447 1.787586 0.000000 7.942700 8.710334 5.123944 9.100380 10.355412 8.189254 4.148670 2.175093 2.183162 2.770327 1.120932 5.172324 2.798106 6.430216 4.247369 3.090764 2.561932 3.043267 2.570371 0.000000 8.092981 8.386965 4.989300 8.682334 10.084283 7.637657 4.174535 2.101702 2.178361 2.818139 1.108525 5.229015 2.719323 6.572733 4.064433 2.498588 3.099922 2.560288 3.202817 1.786730 0.000000 4.498735 4.774852 8.722492 5.754340 6.305545 3.921199 1.029744 5.044111 2.662720 2.090646 4.114513 2.084904 6.424664 2.724767 7.413264 2.472966 2.948190 2.560346 2.977465 4.638263 4.345595 0.000000 3.009764 3.141983 10.243533 3.612594 4.823688 2.961355 2.176885 6.698258 4.316311 2.932918 5.410727 1.118746 7.871572 2.180445 9.107655 4.463185 4.794662 2.809574 3.308650 5.601426 5.350857 2.479973 0.000000 3.068457 4.271523 9.978549 4.774717 5.749369 4.453078 2.103151 6.435754 4.088962 2.644832 5.106521 1.106119 7.575287 2.173259 8.887264 4.633859 4.286963 2.977470 2.410732 4.976611 5.313697 2.977595 1.789004 0.000000 9.147787 9.834632 4.030302 10.553927 11.404459 9.021570 5.049025 1.030648 2.662655 4.113139 2.082432 6.428630 2.089675 7.359384 2.714431 2.949857 2.477058 4.631335 4.345821 2.547489 2.972442 5.144991 6.974236 6.550170 0.000000 10.477515 10.797199 2.660888 11.090889 12.488849 9.969547 6.453870 2.108103 4.107335 5.133786 2.677837 7.608611 1.105912 8.890572 2.157667 4.279109 4.658968 4.993269 5.366233 3.039829 2.434146 6.554541 7.781461 7.648697 2.983070 0.000000 10.620149 11.297749 2.567595 11.694731 12.953762 10.614322 6.654301 2.184485 4.280314 5.348277 2.873261 7.821444 1.116532 9.015988 2.165721 4.768052 4.455966 5.513856 5.288644 2.728771 3.223007 6.935438 8.215352 7.696273 2.515618 1.785875 0.000000 2.430627 4.064257 11.084320 5.329921 5.104697 4.185695 2.742549 7.385671 4.984013 4.037570 6.368527 2.192778 8.739572 1.102250 9.812795 5.272564 4.740426 4.734406 4.083069 6.423662 6.829017 3.149298 3.105867 2.499504 7.214332 9.034599 8.951349 0.000000 2.465470 2.953548 11.229331 4.436590 4.133449 2.569894 2.716129 7.516733 5.076911 4.172367 6.536346 2.195241 8.909248 1.102954 9.909244 5.010023 5.094456 4.593994 4.633674 6.857354 6.792626 2.561617 2.568944 3.101216 7.492145 9.070086 9.322670 1.800624 0.000000 11.604353 11.850567 2.147784 12.411108 13.466966 10.801260 7.428969 2.727769 5.015801 6.412686 4.061733 8.792462 2.169317 9.832122 1.108949 4.797851 5.269681 6.490724 6.857003 4.728980 4.157005 7.269447 9.056862 9.046176 3.088567 2.466688 3.083652 9.891331 9.791058 0.000000 11.645802 12.223623 2.137713 12.889777 13.808031 11.306626 7.511781 2.708657 5.069435 6.516233 4.143280 8.897031 2.181329 9.847399 1.113560 5.134746 4.979459 6.849842 6.740513 4.509238 4.640459 7.511155 9.362162 9.019481 2.513624 3.085984 2.556911 9.709963 9.916265 1.803001 0.000000 13.586738 13.988466 0.989541 14.457269 15.633165 13.036396 9.435412 4.473586 6.952991 8.278097 5.740451 10.750210 3.280024 11.854436 2.029567 6.968674 7.108834 8.353654 8.493626 6.038613 5.848974 9.423711 11.056536 10.836326 4.685453 3.547825 3.507334 11.831543 11.932269 2.405863 2.436159 0.000000 3.759900 2.342486 12.965472 0.990932 3.478266 2.969550 5.396226 9.635554 7.404588 6.036248 8.321799 4.209907 10.675110 4.466215 11.928092 7.405581 7.999855 5.561820 6.339683 8.507501 7.990452 5.464145 3.241357 4.530592 10.050835 10.370223 11.050579 5.497355 4.600616 11.775836 12.324599 13.782597 0.000000 3.933985 2.302800 15.481001 2.524319 0.993375 3.338185 7.138419 11.910680 9.501113 8.275131 10.737936 5.956918 13.156684 5.228369 14.273219 9.373804 9.813384 8.147890 8.625125 11.000307 10.627502 7.014417 5.408146 6.456925 12.116100 13.030639 13.586276 6.033962 4.998400 14.056160 14.487166 16.229746 3.453400 0.000000 C7H19N2O4PS 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 0 239.1246609999999 AuxInfo=1/0/N:9,11,10,13,12,15,14,8,7,3,4,5,6,2,1/E:(11,12)/CRV:13.1,14.4/rA:34SP4OOOO1NNCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;;s7s9;s8s9;s7;s8;s1s12;s3s13;s9;s9;s10;s10;s11;s11;s7;s12;s12;s8;s13;s13;s14;s14;s15;s15;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5324203 0.0852289 0.0835010 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= 9316 NPrTT= 44921 LenC2= 7038 LenP2D= 21411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.75D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 187 187 187 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1426.20524503391 -1425.45651449563 0.748730538280 -1426.28156442145 -0.825049925822 -1424.80721161817 1.474352803278 -1426.72962808887 -1.922416470703 -1426.77887110583 -0.049243016952 -1426.79614154763 -0.017270441801 -1426.79637709795 -0.000235550322 -1426.79663141289 -0.000254314945 -1426.79665903595 -0.000027623061 -1426.79666357114 -0.000004535190 -1426.79669417732 -0.000030606181 -1426.79669255907 0.000001618257 -1426.79669452660 -0.000001967529 -1426.79669451925 0.000000007346 -1426.79669453951 -0.000000020263 -1426.79669454112 -0.000000001604 -1426.79669454121 -0.000000000097 -1426.79669454125 -0.000000000033 -1426.79669454 19 1.421394685585e+03 -5.753423322677e+03 1.711648573889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942080. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.32D-15 1.00D-09 XBig12= 2.46D+02 8.54D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.32D-15 1.00D-09 XBig12= 8.28D+01 1.92D+00. 102 vectors produced by pass 2 Test12= 9.32D-15 1.00D-09 XBig12= 6.81D-01 1.11D-01. 102 vectors produced by pass 3 Test12= 9.32D-15 1.00D-09 XBig12= 3.49D-04 2.74D-03. 55 vectors produced by pass 4 Test12= 9.32D-15 1.00D-09 XBig12= 4.35D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 9.32D-15 1.00D-09 XBig12= 2.22D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 9.32D-15 1.00D-09 XBig12= 3.28D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.421 6.467 134.158 -6.138 -0.357 117.335 281.038 4.757 277.456 -24.613 19.217 219.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.500S 2017-06-20T00:01:20.000+02:00 -88.11456 -76.52032 -18.81173 -18.80760 -18.76817 -18.75804 -13.98919 -13.98112 -9.94194 -9.94086 -9.93565 -9.92620 -9.92131 -9.91550 -9.89601 -7.71475 -6.49030 -5.73844 -5.73350 -5.72359 -4.70685 -4.70672 -4.70559 -0.98946 -0.94531 -0.92304 -0.89871 -0.83299 -0.82134 -0.73945 -0.70331 -0.66460 -0.63901 -0.59816 -0.57369 -0.55098 -0.54400 -0.53080 -0.50977 -0.46158 -0.45425 -0.44121 -0.43393 -0.41886 -0.41450 -0.40706 -0.39890 -0.38600 -0.38086 -0.36542 -0.35905 -0.35053 -0.33766 -0.33623 -0.32705 -0.32219 -0.31775 -0.30981 -0.30220 -0.29980 -0.29220 -0.28711 -0.27544 -0.26487 -0.25699 -0.22999 -0.21689 -0.17879 -0.16911 -0.10781 -0.02673 -0.02145 -0.00198 0.03160 0.04763 0.06027 0.06373 0.07068 0.07091 0.08637 0.09366 0.10631 0.11628 0.11953 0.12547 0.13224 0.13742 0.14745 0.15653 0.16091 0.17093 0.17137 0.17895 0.18301 0.18996 0.19819 0.20907 0.21779 0.22311 0.23269 0.23575 0.24235 0.24549 0.26966 0.28502 0.29159 0.29632 0.30442 0.31142 0.32564 0.33111 0.34192 0.35513 0.35549 0.36811 0.38123 0.38445 0.41071 0.41472 0.43528 0.43850 0.45842 0.46981 0.47772 0.49119 0.50734 0.51228 0.53323 0.54928 0.57169 0.59857 0.60568 0.62213 0.63347 0.63885 0.66444 0.67409 0.69851 0.70964 0.72946 0.73592 0.75117 0.76179 0.78417 0.80244 0.80418 0.83127 0.83721 0.85083 0.85868 0.87410 0.89140 0.90528 0.93540 0.95235 0.97594 0.98046 0.98954 0.99524 0.99623 1.02081 1.03201 1.04076 1.06454 1.08803 1.11082 1.12269 1.13431 1.15130 1.15644 1.15911 1.20574 1.22608 1.25002 1.29796 1.33457 1.36917 1.51024 1.56320 1.59001 1.64542 4.57607 4.58675 4.67848 5.10886 5.12298 5.17882 6.10324 7.35510 22.47784 22.51223 22.53891 22.59010 22.61026 22.62319 22.65830 31.49715 31.51775 41.35269 41.40614 41.47027 41.47439 166.44066 191.58727 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 S P O O O O N N 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 0.024774 1.072101 -0.460426 -0.677125 -0.656656 -0.591286 -0.288819 -0.298772 -0.407226 -0.360030 -0.351664 -0.277975 -0.345289 -0.711262 -0.323409 0.209257 0.205860 0.178104 0.209125 0.175743 0.207546 0.257971 0.197735 0.221740 0.239304 0.223115 0.204073 0.293490 0.298959 0.210095 0.177328 0.346427 0.392553 0.404640 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 S P O O O O N N C C C C C C C 0.024774 1.072101 -0.113999 -0.284572 -0.252015 -0.591286 -0.030849 -0.059468 0.007891 0.027199 0.031625 0.141499 0.081899 -0.118813 0.064014 0.00000 7.47420957e-01 -2.27212655e-01 3.46631136e-01 2.09420955e+02 6.46712329e+00 1.34157856e+02 -6.13830657e+00 -3.56766862e-01 1.17335373e+02 -6.5713 0.0012 0.0020 0.0034 0.7999 7.2665 13.5254 19.7001 28.6340 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 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 13.3764 18.8977 28.4570 33.2379 39.0612 59.0036 77.4891 101.4095 106.7719 124.9482 130.1771 138.8680 158.2485 166.8657 182.1426 194.0698 215.8305 256.9704 263.9236 269.6357 289.9944 312.3030 326.9681 364.9038 369.9244 407.6894 439.7236 477.1526 518.8243 663.0162 678.0296 687.5440 696.6378 714.4944 762.4789 773.2145 827.2920 880.4458 967.7743 983.5756 987.9206 1003.5311 1014.5557 1020.7609 1032.6896 1053.7281 1062.0030 1065.6072 1080.7284 1105.2038 1130.0508 1144.2863 1155.1305 1157.9002 1196.5596 1211.8333 1229.8114 1254.2565 1269.5362 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1.1034 1.1074 1.0738 1.0742 1.0657 1.0666 1.0664 0.0006 0.0008 0.0013 0.0039 0.0049 0.0074 0.0089 0.0197 0.0167 0.0219 0.0374 0.0242 0.0445 0.1041 0.0652 0.0522 0.0993 0.0422 0.1364 0.0770 0.2823 0.2580 0.2097 0.3676 0.1824 0.3686 1.3439 0.5838 0.5355 1.4434 0.9120 0.5046 0.3586 3.2955 0.3973 0.3836 0.4485 0.5532 2.7139 1.1941 1.1034 1.7312 0.8644 1.5492 1.3818 1.6840 1.5283 1.2192 1.6340 1.3045 1.1158 2.6301 1.0350 2.3625 1.2046 1.0969 1.1991 1.1927 1.1065 1.1112 1.0277 1.2268 1.0879 1.3125 1.4290 1.5275 1.7084 1.8088 1.3053 1.5114 1.5270 1.3670 1.3833 1.3812 1.4218 1.4263 1.4380 5.1121 5.1493 5.1908 5.2922 5.3653 5.5453 5.7384 5.7446 5.8196 5.8702 5.7646 5.9546 6.0270 6.3428 7.4006 7.4739 7.9770 8.0401 8.1235 0.0123 1.6845 3.2715 0.2312 0.7346 0.1437 7.2013 6.9735 2.7043 16.3431 37.0543 1.5835 9.2595 0.6686 18.2363 46.3535 3.6350 152.3625 31.4482 23.6074 7.0906 32.6928 39.1310 9.4577 100.8382 15.5594 153.5669 4.0354 3.0739 151.1281 47.0881 96.4802 141.3668 193.7114 2.5351 6.8017 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