Gaussian 09 GINC-KIMIK2063 CBGUSER 000290151 EM64L-G09RevD.01 12-Apr-2018 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 203.60279999999995 0 1 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20791.inp" -scrdir="/scratch/" chk=000290151.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290151 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 10 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 12 30 31 13 32 14 33 15 34 15 35 36 1.799 1.5347 1.5347 1.1072 1.1076 1.5338 1.1072 1.1071 1.5342 1.1075 1.1069 1.5371 1.1076 1.1078 1.5342 1.1069 1.1095 1.5048 1.1088 1.1089 1.5206 1.11 1.1103 1.4036 1.4036 1.1056 1.1057 1.3973 1.0878 1.3972 1.0878 1.3985 1.0886 1.3985 1.0887 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 11 1 1 1 8 8 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 8 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 111.419 109.8961 109.8641 109.93 109.8497 105.7254 111.3032 109.8474 109.8957 109.9198 109.9322 105.7962 111.2882 109.7952 109.855 109.8604 110.0445 105.8542 111.4703 110.1625 110.1449 109.6268 109.6139 105.6575 111.3762 110.0049 109.9 110.0878 109.6384 105.6768 110.7019 109.9873 109.9695 110.4582 110.4403 105.1469 112.2715 109.9759 109.7133 109.0413 109.9943 105.6281 120.2623 120.2535 119.4828 109.7226 106.9819 106.8339 112.492 111.9031 108.6348 120.1418 119.984 119.8742 120.1424 119.9807 119.8769 120.2466 119.8296 119.9238 120.2463 119.8282 119.9255 119.7397 120.1321 120.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 6 6 6 28 28 28 29 29 29 7 7 12 12 7 7 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 12 11 12 11 12 1 30 31 1 30 31 1 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36 179.8508 -58.1748 57.8277 57.7524 179.7267 -64.2707 -58.1744 63.7999 179.8024 179.8253 57.9717 -58.0473 -58.0958 -179.9494 64.0316 57.8422 -64.0114 179.9696 179.8582 -58.2093 57.9543 57.9258 179.8583 -63.9781 -58.1398 63.7927 179.9563 -179.9414 57.7135 -58.2381 -58.1257 179.5293 63.5776 58.0409 -64.3041 179.7443 179.8781 57.5309 -57.8093 57.6364 -64.7108 179.949 -57.9115 179.7413 64.4012 -178.5011 -56.9011 58.8668 -56.2039 65.3962 -178.8359 59.6438 -178.7561 -62.9882 -90.0501 89.5362 32.0217 -148.3919 147.9127 -32.5009 -68.7594 50.2039 172.8345 169.1078 -71.9288 50.7018 53.7137 172.6771 -64.6923 179.8029 -0.1042 0.2134 -179.6938 -179.8004 0.0962 -0.2108 179.6857 -0.0723 179.9318 179.835 -0.1609 0.0672 -179.9397 -179.8295 0.1636 -0.0727 179.9454 179.9232 -0.0587 0.0752 -179.9428 -179.9179 0.0641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 45527 LenC2= 7591 LenP2D= 24077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00301 0.00307 0.00313 0.00319 0.00408 0.00471 0.00483 0.01505 0.02051 0.02079 0.02087 0.02105 0.02109 0.02113 0.02117 0.02120 0.03317 0.03418 0.03440 0.03444 0.03492 0.03547 0.04146 0.04383 0.04692 0.04774 0.04780 0.04784 0.04805 0.04825 0.05390 0.05721 0.08314 0.08365 0.08379 0.08391 0.08423 0.08558 0.09313 0.12186 0.12238 0.12247 0.12253 0.12316 0.12524 0.12887 0.14112 0.15988 0.16000 0.16000 0.16000 0.16008 0.16035 0.18640 0.21451 0.21907 0.21909 0.21929 0.21969 0.22000 0.22010 0.22044 0.22336 0.23223 0.23934 0.25327 0.28717 0.28996 0.29024 0.29061 0.29114 0.29596 0.31092 0.32389 0.32576 0.32595 0.32695 0.32705 0.32734 0.32841 0.32857 0.32860 0.32876 0.32898 0.32907 0.32921 0.32933 0.33011 0.33057 0.34183 0.34970 0.34999 0.35071 0.35119 0.35642 0.41637 0.41678 0.45215 0.45733 0.45927 0.47021 RFO step: Lambda=-6.49372616D-08. 1 2 3 0.00233884 0.00000232 0.00000000 0.00000139 0.00000035 0.00000035 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 D88 D89 D90 D91 D92 D93 3.59499 2.92000 2.92021 2.09776 2.09713 2.91875 2.09838 2.09862 2.91958 2.09790 2.09871 2.93783 2.09541 2.09524 2.91717 2.09804 2.09266 2.87544 2.09414 2.09383 2.88723 2.10204 2.09239 2.68209 2.68210 2.08153 2.07977 2.67058 2.07412 2.67092 2.07411 2.67264 2.07153 2.67262 2.07153 2.07092 1.97705 1.90719 1.90749 1.90762 1.90658 1.85384 1.97331 1.90836 1.90836 1.90810 1.90786 1.85405 1.97273 1.90624 1.90727 1.90665 1.91223 1.85501 1.97087 1.91436 1.91500 1.90263 1.90286 1.85442 1.96612 1.91031 1.91332 1.90821 1.90333 1.85949 1.96344 1.89365 1.89503 1.92196 1.92236 1.86441 2.00129 1.90628 1.92075 1.86265 1.90916 1.85751 2.10801 2.11063 2.06385 1.94121 1.82756 1.82129 1.96666 1.96707 1.92967 2.11225 2.08201 2.08892 2.11180 2.08217 2.08920 2.09655 2.09290 2.09373 2.09685 2.09244 2.09389 2.08507 2.09931 2.09880 3.14009 -1.01295 1.01024 1.00883 3.13899 -1.12101 -1.01296 1.11719 3.14037 3.13719 1.01081 -1.01172 -1.01498 -3.14136 1.11929 1.00655 -1.11983 3.14082 -3.14001 -1.01421 1.01661 1.01287 3.13868 -1.11368 -1.00988 1.11592 -3.13644 -3.13888 1.01749 -1.01615 -1.01273 -3.13955 1.11000 1.01282 -1.11400 3.13554 3.13179 1.00101 -1.01916 0.99939 -1.13138 3.13163 -1.01802 3.13440 1.11422 -3.11914 -1.03002 1.00315 -0.99113 1.09799 3.13116 1.03566 3.12478 -1.12524 -1.53681 1.56400 0.57786 -2.60452 2.62967 -0.55271 -1.14373 0.90231 3.10107 3.02620 -1.21095 0.98781 1.02332 3.06936 -1.01506 3.09900 -0.04721 -0.00287 3.13410 -3.09913 0.04719 0.00268 -3.13418 0.00060 3.13768 -3.13636 0.00072 -0.00022 -3.13734 3.13663 -0.00049 0.00192 3.13873 -3.13516 0.00165 -0.00211 -3.13892 3.13500 -0.00181 -0.00008 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00002 -0.00003 0.00000 -0.00010 0.00001 0.00008 0.00016 -0.00007 0.00003 -0.00021 0.00002 -0.00005 -0.00013 0.00032 0.00003 -0.00019 -0.00016 0.00008 0.00009 -0.00014 -0.00009 0.00013 0.00009 0.00026 -0.00027 -0.00005 0.00004 0.00002 -0.00006 0.00002 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00073 -0.00066 -0.00070 -0.00069 -0.00062 -0.00066 -0.00064 -0.00057 -0.00061 0.00002 -0.00008 0.00000 0.00003 -0.00008 0.00000 -0.00005 -0.00015 -0.00008 -0.00007 -0.00010 -0.00023 -0.00013 -0.00016 -0.00029 -0.00010 -0.00013 -0.00026 -0.00012 -0.00018 -0.00009 -0.00005 -0.00011 -0.00001 -0.00009 -0.00015 -0.00005 -0.00130 -0.00127 -0.00115 -0.00125 -0.00122 -0.00110 -0.00110 -0.00107 -0.00094 0.00044 0.00083 0.00049 0.00055 0.00093 0.00060 0.00042 0.00080 0.00046 0.00287 0.00297 0.00293 0.00303 0.00264 0.00274 -0.00058 -0.00073 -0.00082 -0.00075 -0.00091 -0.00099 -0.00071 -0.00086 -0.00095 0.00013 0.00012 0.00003 0.00002 -0.00009 -0.00018 0.00000 -0.00009 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00006 0.00005 0.00003 -0.00001 -0.00004 -0.00005 -0.00008 0.00005 0.00008 0.00007 0.00010 3.59493 2.92001 2.92025 2.09776 2.09714 2.91874 2.09838 2.09862 2.91960 2.09790 2.09871 2.93766 2.09544 2.09527 2.91719 2.09806 2.09269 2.87549 2.09420 2.09386 2.88700 2.10203 2.09242 2.68208 2.68204 2.08157 2.07981 2.67057 2.07410 2.67098 2.07408 2.67264 2.07153 2.67259 2.07154 2.07092 1.97714 1.90720 1.90749 1.90754 1.90661 1.85380 1.97331 1.90838 1.90835 1.90814 1.90784 1.85402 1.97279 1.90624 1.90722 1.90670 1.91220 1.85497 1.97106 1.91426 1.91507 1.90256 1.90284 1.85433 1.96620 1.91037 1.91330 1.90818 1.90333 1.85939 1.96345 1.89373 1.89519 1.92189 1.92238 1.86420 2.00132 1.90623 1.92062 1.86297 1.90919 1.85731 2.10784 2.11071 2.06394 1.94106 1.82747 1.82142 1.96675 1.96732 1.92940 2.11220 2.08205 2.08893 2.11174 2.08219 2.08925 2.09655 2.09293 2.09369 2.09685 2.09246 2.09387 2.08509 2.09929 2.09880 3.13935 -1.01361 1.00954 1.00814 3.13837 -1.12167 -1.01360 1.11662 3.13977 3.13722 1.01073 -1.01173 -1.01495 -3.14144 1.11929 1.00650 -1.11999 3.14074 -3.14008 -1.01431 1.01639 1.01274 3.13852 -1.11397 -1.00998 1.11579 -3.13670 -3.13900 1.01731 -1.01624 -1.01278 -3.13965 1.10999 1.01273 -1.11415 3.13549 3.13049 0.99974 -1.02031 0.99814 -1.13260 3.13053 -1.01911 3.13333 1.11328 -3.11870 -1.02919 1.00364 -0.99058 1.09892 3.13175 1.03608 3.12558 -1.12477 -1.53393 1.56697 0.58079 -2.60149 2.63231 -0.54996 -1.14431 0.90158 3.10025 3.02544 -1.21186 0.98682 1.02262 3.06850 -1.01601 3.09913 -0.04708 -0.00284 3.13413 -3.09922 0.04701 0.00268 -3.13427 0.00057 3.13769 -3.13638 0.00074 -0.00026 -3.13740 3.13668 -0.00046 0.00191 3.13869 -3.13520 0.00157 -0.00207 -3.13884 3.13507 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.008710 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.248433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 10 3 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 12 30 31 13 32 14 33 15 34 15 35 36 1.9024 1.5452 1.5453 1.1101 1.1098 1.5445 1.1104 1.1105 1.545 1.1102 1.1106 1.5546 1.1088 1.1088 1.5437 1.1102 1.1074 1.5216 1.1082 1.108 1.5279 1.1123 1.1072 1.4193 1.4193 1.1015 1.1006 1.4132 1.0976 1.4134 1.0976 1.4143 1.0962 1.4143 1.0962 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 11 1 1 1 8 8 30 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 12 12 8 30 31 30 31 31 13 32 32 14 33 33 15 34 34 15 35 35 14 36 36 113.2769 109.2742 109.2914 109.2988 109.2392 106.2173 113.0623 109.3408 109.341 109.326 109.3122 106.2295 113.029 109.2193 109.2782 109.2432 109.5628 106.2843 112.9227 109.6848 109.7214 109.0126 109.0258 106.2507 112.6506 109.4527 109.6251 109.3321 109.0526 106.5409 112.4967 108.4983 108.5773 110.1202 110.1429 106.823 114.6657 109.2219 110.0507 106.722 109.3868 106.4273 120.78 120.9302 118.2499 111.2231 104.7113 104.352 112.6813 112.7046 110.5621 121.0229 119.2905 119.6861 120.9971 119.2998 119.7026 120.1235 119.9143 119.9617 120.1409 119.8879 119.9708 119.4655 120.2817 120.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 26 26 27 27 6 6 6 28 28 28 29 29 29 7 7 12 12 7 7 11 11 9 9 32 32 9 9 33 33 11 11 34 34 12 12 35 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 12 11 12 11 12 1 30 31 1 30 31 1 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 179.9137 -58.0375 57.8824 57.8018 179.8506 -64.2294 -58.0386 64.0103 179.9302 179.7479 57.9151 -57.9676 -58.154 -179.9868 64.1306 57.671 -64.1618 179.9556 -179.9094 -58.1099 58.2477 58.0334 179.833 -63.8094 -57.8621 63.9374 -179.7049 -179.8444 58.2979 -58.2212 -58.0251 -179.8827 63.5982 58.0303 -63.8274 179.6535 179.4382 57.3539 -58.3935 57.2608 -64.8235 179.429 -58.3281 179.5876 63.8402 -178.7137 -59.0158 57.4762 -56.7877 62.9101 179.4021 59.3388 179.0367 -64.4713 -88.0526 89.6105 33.1089 -149.2281 150.6691 -31.6678 -65.531 51.6985 177.6782 173.3882 -69.3823 56.5975 58.6321 175.8616 -58.1586 177.5598 -2.7048 -0.1646 179.5708 -177.5671 2.7038 0.1537 -179.5754 0.0343 179.7759 -179.7001 0.0415 -0.0125 -179.7561 179.7155 -0.0281 0.1102 179.8361 -179.6312 0.0946 -0.121 -179.8469 179.6224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.60279999999995 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.542039 0.000000 6.919695 1.534657 0.000000 4.606840 1.534689 2.535867 0.000000 7.985801 2.533367 1.533778 3.898861 0.000000 3.237386 2.533492 3.899071 1.534171 5.066856 0.000000 9.350112 3.901803 2.537886 5.073751 1.537073 6.397735 0.000000 2.719347 3.898318 5.070242 2.534381 6.394037 1.534157 7.608121 0.000000 10.441451 5.035792 3.867286 6.363658 2.502426 7.569279 1.504753 8.880476 0.000000 1.799011 5.069835 6.393692 3.894497 7.603154 2.536530 8.915217 1.520565 10.105562 0.000000 11.222248 5.758945 4.689234 7.103306 3.336586 8.248260 2.522537 9.579145 1.403604 10.757940 0.000000 10.879618 5.753142 4.687297 7.100833 3.331800 8.241891 2.522447 9.574938 1.403629 10.759311 2.424776 0.000000 12.327023 6.969713 5.992327 8.375942 4.557002 9.445422 3.806597 10.827216 2.427354 11.947112 1.397263 2.796078 0.000000 12.016616 6.964878 5.990770 8.373799 4.553462 9.439819 3.806509 10.823449 2.427349 11.948287 2.796083 1.397223 2.419101 0.000000 12.699497 7.503650 6.550432 8.947310 5.060284 9.991307 4.311273 11.401953 2.806525 12.503433 2.424193 2.424189 1.398487 1.398525 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74381 1.22407 0.97354 1.01244 1.07870 0.92262 1.80280 1.78445 1.80146 0.22762 0.22875 0.22777 0.92063 0.69151 0.90346 0.97888 0.56709 0.94550 1.17429 0.81420 0.72376 0.61403 0.86503 0.89916 0.89753 0.04983 0.18012 0.17711 1.17429 0.81420 0.72392 0.61288 0.86712 0.89789 0.89768 0.04455 0.17175 0.17100 1.17429 0.81421 0.72416 0.61237 0.86735 0.89694 0.89790 0.04815 0.17112 0.17253 1.17430 0.81418 0.72625 0.61262 0.85674 0.90126 0.89937 0.04419 0.18635 0.18225 1.17428 0.81423 0.72381 0.60985 0.85762 0.91043 0.89628 0.03190 0.17463 0.15791 1.17424 0.81414 0.72115 0.68819 0.87127 0.90772 0.90677 0.07316 0.21134 0.20890 1.17429 0.81423 0.72460 0.59680 0.85997 0.89989 0.90463 0.01975 0.19911 0.17331 1.17439 0.81390 0.75864 0.37603 0.87379 0.86290 0.85370 -0.06852 -0.09129 -0.06795 1.17437 0.81411 0.72882 0.78280 0.94647 0.73464 0.94351 0.20628 0.07375 0.23211 1.17436 0.81402 0.75206 0.53348 0.88640 0.88129 0.86361 0.12580 0.23657 0.15972 1.17436 0.81402 0.75207 0.53362 0.88750 0.87187 0.87196 0.13639 0.14725 0.23708 1.17439 0.81412 0.75576 0.50743 0.88488 0.86781 0.86788 0.08402 0.08588 0.19163 1.17439 0.81412 0.75577 0.50771 0.88365 0.87834 0.85855 0.07205 0.18748 0.10197 1.17438 0.81415 0.75430 0.52000 0.89705 0.86781 0.85890 0.17147 0.09057 0.10156 0.51510 0.28568 0.51464 0.28207 0.51519 0.28611 0.51536 0.28740 0.51477 0.28622 0.51548 0.29123 0.51460 0.26972 0.51450 0.26890 0.51490 0.29305 0.51101 0.26926 0.51344 0.27845 0.51334 0.27794 0.51147 0.28168 0.50965 0.25985 0.51009 0.23445 0.51156 0.22170 0.52071 0.24094 0.52061 0.24066 0.52019 0.25411 0.52014 0.25391 0.52009 0.24950 0.0362 2.1031 0.3110 2.1263 -107.9368 -100.2671 -97.2640 -16.7376 -0.2322 3.9274 -6.1142 1.5555 4.5586 -16.7376 -0.2322 3.9274 264.1270 27.6666 2.5627 88.5259 89.8198 42.8021 62.5552 9.5719 -1.8848 9.7518 -13084.9039 -642.6103 -383.6867 -1120.4209 37.8164 -241.9772 14.2850 -13.8894 8.7762 -2322.0906 -2129.1781 -174.5734 73.2467 -4.5975 -64.9969 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 0 203.60279999999995 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.687222 0.000000 7.088623 1.545196 0.000000 4.741926 1.545308 2.581242 0.000000 8.167476 2.577412 1.544537 3.961283 0.000000 3.351982 2.577376 3.961338 1.544976 5.154777 0.000000 9.560405 3.966712 2.583204 5.164442 1.554631 6.508082 0.000000 2.838622 3.953949 5.151626 2.570395 6.495180 1.543702 7.734826 0.000000 10.677854 5.135197 3.936825 6.481442 2.557823 7.712568 1.521617 9.036247 0.000000 1.902388 5.162637 6.502087 3.953087 7.739978 2.585712 9.071633 1.527854 10.297629 0.000000 11.450564 5.855657 4.762032 7.220210 3.392975 8.387634 2.557357 9.733154 1.419299 10.947858 0.000000 11.141785 5.880958 4.781671 7.246915 3.408974 8.415316 2.559265 9.760613 1.419308 10.982809 2.436344 0.000000 12.555579 7.076417 6.077156 8.501804 4.626685 9.592499 3.860381 10.988954 2.465573 12.145638 1.413212 2.819700 0.000000 12.274069 7.097574 6.092703 8.524716 4.638536 9.616966 3.861623 11.013537 2.465422 12.177444 2.819245 1.413391 2.443007 0.000000 12.943182 7.628962 6.650746 9.091287 5.144654 10.158116 4.375449 11.582858 2.854488 12.722481 2.450220 2.450579 1.414302 1.414289 0.000000 5.924655 1.110088 2.179984 2.180401 2.804320 2.807219 4.253880 4.245250 5.250472 5.284947 5.721417 6.112583 6.883007 7.212470 7.556269 0.000000 5.429791 1.109755 2.179960 2.179382 2.806317 2.802357 4.256212 4.239999 5.258075 5.289036 6.096762 5.757594 7.203124 6.917775 7.569696 1.775375 0.000000 7.149312 2.181090 1.110413 2.811908 2.180320 4.250743 2.810251 5.270047 4.228291 6.680285 5.273290 4.863762 6.572723 6.248126 6.992716 3.096313 2.535660 0.000000 7.531071 2.181187 1.110540 2.810747 2.180236 4.252610 2.808730 5.272181 4.221415 6.675330 4.836942 5.281990 6.222995 6.575906 6.981169 2.537133 3.096292 1.776405 0.000000 4.830443 2.179425 2.808965 1.110160 4.249514 2.179444 5.281714 2.797058 6.662829 4.237482 7.567459 7.301888 8.863264 8.637152 9.344983 3.095289 2.534065 2.582408 3.132895 0.000000 5.379391 2.180507 2.810473 1.110588 4.250058 2.183898 5.281750 2.802286 6.658896 4.230028 7.270334 7.587231 8.607100 8.877272 9.336309 2.536016 3.095367 3.136280 2.582547 1.776879 0.000000 8.340118 2.812517 2.183787 4.254779 1.108844 5.279280 2.183938 6.681876 2.778792 7.827707 3.152214 3.791534 4.321550 4.809156 5.032670 2.582558 3.135699 3.098325 2.539612 4.788705 4.447819 0.000000 7.999637 2.814133 2.184192 4.256974 1.108753 5.279637 2.184043 6.681858 2.787310 7.833816 3.785546 3.182221 4.809463 4.349298 5.047180 3.134772 2.586678 2.539388 3.098558 4.449729 4.791213 1.773966 0.000000 3.736094 2.810740 4.253937 2.182213 5.277129 1.110236 6.692165 2.179535 7.795253 2.815754 8.299938 8.584278 9.456279 9.707671 10.109281 2.583213 3.130609 4.789387 4.449859 3.096795 2.540294 5.165765 5.462540 0.000000 2.894832 2.811704 4.252762 2.182320 5.277379 1.107390 6.691800 2.173798 7.798887 2.829663 8.561984 8.333599 9.690982 9.489445 10.118372 3.137098 2.580347 4.445276 4.789366 2.534845 3.099137 5.463496 5.167022 1.777355 0.000000 9.872308 4.236090 2.793613 5.262424 2.176725 6.668853 1.108171 7.794543 2.168742 9.175487 2.712258 3.416299 4.103986 4.600974 4.880001 4.429838 4.773270 3.116839 2.561142 5.440764 5.143688 2.531301 3.090066 6.798499 7.025122 0.000000 9.592820 4.243754 2.803004 5.273926 2.177638 6.677178 1.108007 7.804396 2.168908 9.189450 3.419773 2.709169 4.604286 4.102683 4.881298 4.778058 4.435367 2.573125 3.128502 5.155528 5.455136 3.090606 2.525815 7.033817 6.803114 1.779452 0.000000 3.803571 4.245384 5.276469 2.805135 6.679729 2.179678 7.820256 1.112350 9.169659 2.132991 9.773569 10.022090 11.073074 11.293808 11.779624 4.436309 4.778661 5.459879 5.160200 3.133421 2.577664 6.807808 7.038813 2.526926 3.091386 7.721338 7.937093 0.000000 2.997470 4.247801 5.272836 2.803924 6.679495 2.186560 7.816773 1.107244 9.171280 2.164123 9.996327 9.807430 11.274533 11.107117 11.788247 4.784380 4.442277 5.155410 5.450725 2.573018 3.124581 7.037826 6.813476 3.099467 2.541551 7.916863 7.728535 1.777618 0.000000 2.428307 5.298141 6.710096 4.271599 7.838566 2.824362 9.228772 2.201257 10.377181 1.101500 10.904057 11.118719 12.055851 12.251084 12.691046 5.187990 5.462478 7.057465 6.845736 4.796753 4.479322 7.770407 7.959314 2.605050 3.123447 9.307148 9.473450 2.563246 3.102308 0.000000 2.422457 6.095177 7.347711 4.767466 8.661071 3.548066 9.930470 2.200827 11.211837 1.100566 11.874291 11.916800 13.105980 13.144817 13.704089 6.262510 6.276418 7.453453 7.439681 4.926588 4.906282 8.785036 8.798463 3.822306 3.849472 9.977385 9.998952 2.477903 2.527074 1.810000 0.000000 11.312692 5.692757 4.627491 6.966389 3.458894 8.133416 2.757765 9.424615 2.177922 10.641319 1.097578 3.432161 2.176744 3.916804 3.442255 5.441211 6.115538 5.272234 4.474585 7.410460 6.866121 3.024160 4.110796 7.964640 8.438853 2.509223 3.744473 9.352922 9.758714 10.545483 11.536233 0.000000 10.749427 5.739142 4.663569 7.015738 3.486925 8.184302 2.761072 9.475184 2.178025 10.705390 3.432215 1.097570 3.917251 2.177076 3.442639 6.152641 5.498875 4.516827 5.295916 6.919643 7.452107 4.129796 3.067515 8.484704 8.021283 3.739584 2.502554 9.810420 9.411165 10.937621 11.614167 4.340621 0.000000 13.226601 7.769366 6.830600 9.176811 5.429737 10.223333 4.734165 11.615060 3.454989 12.736725 2.178070 3.915884 1.096204 3.437885 2.179560 7.452372 7.965474 7.419635 6.868480 9.623701 9.205340 4.962209 5.698522 9.990023 10.377897 4.806340 5.553928 11.638783 11.974084 12.571572 13.695819 2.503470 5.013432 0.000000 12.747833 7.803571 6.855116 9.214477 5.447638 10.264094 4.735874 11.656346 3.454737 12.790590 3.915432 2.177949 3.437951 1.096208 2.179650 7.987422 7.501996 6.902616 7.430358 9.250645 9.650926 5.704703 4.997511 10.410114 10.041073 5.549431 4.803671 12.010109 11.692344 12.902938 13.761816 5.012987 2.503481 4.346124 0.000000 13.871952 8.646689 7.720141 10.129113 6.201083 11.149755 5.471282 12.596551 3.950367 13.698548 3.444564 3.444676 2.182725 2.182400 1.095881 8.531185 8.545783 8.070973 8.058580 10.399676 10.389911 6.035448 6.050597 11.066084 11.076542 5.956406 5.957762 12.810168 12.820647 13.635128 14.696953 4.348296 4.348360 2.514371 2.514026 0.000000 1.6596501 0.0993193 0.0972180 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 45527 LenC2= 7520 LenP2D= 23801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.14D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1004.96822887692 -1005.08162437999 -0.113395503068 -1005.29360511574 -0.211980735756 -1005.29392647323 -0.000321357492 -1005.29674235431 -0.002815881080 -1005.29682714621 -0.000084791896 -1005.29685059664 -0.000023450429 -1005.29667009544 0.000180501195 -1005.29667071564 -0.000000620201 -1005.29667066973 0.000000045916 -1005.29667075868 -0.000000088951 -1005.29667075985 -0.000000001171 -1005.29667076003 -0.000000000176 -1005.29667076006 -0.000000000037 -1005.29667076009 -0.000000000022 -1005.29667076 15 1.001500987243e+03 -4.279693150259e+03 1.312032306232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42414890e-02 8.27417531e-01 1.22370507e-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 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006593652 -0.034908192 -0.006864424 -0.000413785 0.003577392 -0.004169982 0.000367536 -0.004130597 0.004017185 -0.000263968 -0.004038960 0.003810870 -0.002298621 0.002314945 -0.002391025 -0.000142395 0.000035737 -0.003730293 0.001431267 0.003710565 -0.003944732 0.001064555 0.003224536 -0.000602769 -0.005213071 0.007837160 -0.007743179 -0.006867709 0.029697628 0.007369411 -0.001011668 0.002004364 0.002171133 -0.001154091 -0.002369377 -0.001974499 0.004589242 0.004390528 0.009121172 0.003984728 -0.009459554 -0.004227810 0.008455858 -0.003632288 0.003430466 0.000023918 0.001488116 0.001324503 -0.000120390 -0.000930153 -0.001376132 0.000060102 -0.001378660 -0.001471041 0.000162851 0.001652607 0.001376454 -0.000073256 -0.001371410 -0.001197406 0.000168435 0.001820367 0.001341276 0.000107574 0.001222657 0.000451154 0.000040986 -0.000364613 -0.001215111 -0.000057287 0.002142325 0.001725065 -0.000078939 0.001448370 -0.001137816 -0.001237662 -0.000579370 0.002471204 -0.001283046 -0.002399736 0.000781093 -0.000020863 0.000033158 0.002362060 -0.001146389 -0.000597001 0.001853156 0.001235419 0.001095755 -0.002254766 0.001716775 -0.001118483 0.000426881 -0.002700375 0.005419677 0.001730190 -0.003050560 -0.001729070 -0.005193938 0.002749668 0.002177689 0.004013739 0.002410184 -0.004179653 -0.002174084 0.005158630 -0.002106459 0.001891994 0.034908192 0.005460472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1005.30431640877 -1005.30435747112 -0.000041062352 -1005.30435749311 -0.000000021988 -1005.30435757137 -0.000000078254 -1005.30435760586 -0.000000034491 -1005.30435760766 -0.000000001801 -1005.30435760776 -0.000000000106 -1005.30435760776 0.000000000006 -1005.30435761 8 1.000902441425e+03 -4.249174847098e+03 1.297133683562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.677509 -9.953695 -9.909486 -9.908032 -9.901985 -9.901907 -9.900631 -9.899142 -9.899096 -9.895106 -9.892805 -9.891265 -9.890476 -9.889348 -9.888883 -9.156213 -6.981759 -6.968519 -6.968263 -0.772594 -0.766714 -0.731126 -0.712916 -0.688385 -0.668289 -0.658645 -0.622792 -0.581448 -0.541815 -0.540385 -0.520760 -0.515125 -0.511188 -0.453029 -0.433941 -0.421193 -0.411648 -0.402937 -0.400531 -0.385602 -0.376276 -0.371007 -0.367436 -0.358479 -0.346986 -0.338795 -0.327042 -0.320800 -0.309498 -0.302445 -0.300036 -0.293302 -0.289860 -0.282940 -0.280399 -0.275696 -0.268881 -0.245382 -0.242956 -0.220660 -0.211501 -0.033024 -0.031060 -0.022683 0.079277 0.086059 0.089775 0.093438 0.096417 0.101812 0.113845 0.121271 0.132493 0.134402 0.140883 0.141909 0.145345 0.149163 0.152080 0.160885 0.164195 0.168861 0.172776 0.178725 0.184588 0.187422 0.191331 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22.684632 22.691696 22.782181 217.535167 137.017163 15.958420 15.955674 15.957768 15.956090 15.955860 15.956357 15.954679 15.955377 15.956908 15.958098 15.958155 15.958093 15.958158 15.957941 21.398250 20.479971 20.497144 20.497525 1.471753 2.106160 1.442685 1.601209 1.681693 1.602308 1.676360 1.615997 1.565782 1.526067 1.428966 1.324062 1.232587 1.313444 1.009176 0.876643 0.983401 1.062242 1.276415 1.186813 1.131560 1.234712 1.222951 1.186945 1.156547 1.349583 1.318131 1.180873 1.334842 1.117482 1.345636 1.253012 1.294163 1.261619 1.181211 1.110147 1.017635 1.555166 2.298974 2.276989 1.131327 1.220321 1.365448 1.428585 2.377754 0.970675 1.114079 1.017795 1.071571 1.356835 1.260612 1.065691 1.133288 1.041988 1.190608 1.148818 0.925459 1.316240 1.222526 1.188541 1.193412 1.070437 1.247225 1.292619 1.212558 1.161641 1.206661 1.112888 1.302366 1.177229 1.487293 1.173461 1.492941 1.260739 1.344725 1.382680 1.381154 1.311496 1.131433 1.351152 1.312053 1.169827 1.220037 1.071503 1.253338 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.035109 -0.395064 -0.375291 -0.379013 -0.397506 -0.350928 -0.576903 -0.366581 0.514395 -0.636865 -0.427328 -0.426125 -0.233799 -0.234011 -0.250191 0.199216 0.203293 0.198701 0.197239 0.199015 0.193290 0.215675 0.216603 0.192045 0.219732 0.208104 0.208718 0.206851 0.230503 0.255462 0.266742 0.238352 0.238728 0.225696 0.225949 0.230409 0.00000 -9.90191 -9.90063 -9.89914 -9.89910 -9.89511 -9.89280 -9.89127 -9.89048 -9.88935 -9.88888 -9.15621 -6.98176 -6.96852 -6.96826 -0.77259 -0.76671 -0.73113 -0.71292 -0.68839 -0.66829 -0.65864 -0.62279 -0.58145 -0.54182 -0.54038 -0.52076 -0.51512 -0.51119 -0.45303 -0.43394 -0.42119 -0.41165 -0.40294 -0.40053 -0.38560 -0.37628 -0.37101 -0.36744 -0.35848 -0.34699 -0.33879 -0.32704 -0.32080 -0.30950 -0.30245 -0.30004 -0.29330 -0.28986 -0.28294 -0.28040 -0.27570 -0.26888 -0.24538 -0.24296 -0.22066 -0.21150 -0.03302 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74382 1.22405 0.97382 1.01263 1.07847 0.93082 1.80246 1.78319 1.80187 0.22794 0.22936 0.22808 0.91270 0.66894 0.90469 0.99427 0.59788 0.97606 1.17431 0.81421 0.72336 0.62111 0.85697 0.89876 0.89643 0.04854 0.17848 0.17454 1.17431 0.81422 0.72358 0.61946 0.85959 0.89642 0.89632 0.04449 0.16835 0.16813 1.17431 0.81422 0.72374 0.61946 0.85979 0.89547 0.89670 0.04751 0.16774 0.17177 1.17433 0.81419 0.72578 0.61865 0.84776 0.90021 0.89811 0.04415 0.18526 0.18090 1.17430 0.81424 0.72398 0.61594 0.84942 0.91205 0.89537 0.03314 0.17259 0.15498 1.17427 0.81416 0.72087 0.69427 0.85991 0.90710 0.90605 0.07262 0.20986 0.20774 1.17430 0.81424 0.72593 0.59933 0.85616 0.89402 0.90972 0.02194 0.17548 0.17871 1.17443 0.81395 0.75748 0.39818 0.86677 0.85336 0.84900 -0.06352 -0.08268 -0.07167 1.17449 0.81408 0.73284 0.78826 0.94161 0.68320 0.94629 0.18707 0.09269 0.23074 1.17440 0.81405 0.75163 0.55071 0.87811 0.87501 0.85730 0.12593 0.23342 0.15366 1.17440 0.81405 0.75170 0.55119 0.87865 0.86118 0.87030 0.13383 0.14654 0.23417 1.17442 0.81415 0.75545 0.51974 0.87524 0.86061 0.86617 0.08643 0.08961 0.18805 1.17442 0.81415 0.75551 0.51964 0.87421 0.87137 0.85626 0.07908 0.18591 0.09861 1.17442 0.81418 0.75428 0.53356 0.88873 0.85963 0.85499 0.17077 0.09487 0.09936 0.51366 0.29173 0.51346 0.28700 0.51367 0.29280 0.51373 0.29497 0.51348 0.29163 0.51380 0.29798 0.51386 0.27559 0.51376 0.27447 0.51324 0.29909 0.51119 0.27032 0.51310 0.28246 0.51320 0.28112 0.50918 0.28677 0.51085 0.25956 0.51098 0.23358 0.51213 0.22294 0.51654 0.25327 0.51647 0.25273 0.51646 0.26163 0.51642 0.26139 0.51612 0.25768 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 Cl C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.091063 -0.386714 -0.364856 -0.370727 -0.389347 -0.346017 -0.566843 -0.349847 0.504688 -0.591282 -0.414206 -0.416005 -0.229853 -0.229160 -0.244794 0.194609 0.199540 0.193538 0.191306 0.194891 0.188215 0.210557 0.211779 0.187666 0.218496 0.204439 0.205675 0.204049 0.229595 0.255442 0.264936 0.230183 0.230808 0.221911 0.222193 0.226198 0.00000 6.48378732e-02 9.54421302e-01 1.00551811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1648 2.4259 0.2556 2.4449 -108.7112 -100.9488 -97.3519 -19.5792 0.3711 4.3870 -6.3739 1.3885 4.9854 -19.5792 0.3711 4.3870 277.7265 31.5156 0.5647 92.1138 108.2769 40.4795 63.7745 10.7140 -2.4298 8.7200 -13648.4128 -669.7929 -391.5546 -1318.2310 98.8335 -270.0358 18.6469 8.0185 14.2208 -2432.3339 -2207.4032 -181.2186 89.3118 2.4859 -75.9413 0 -1005.3043576 6.286E-9 1.834E-5 -4.73885,1.0323097,3.7065403,-14.5566793,0.2758738,3.2616541 C01 [X(C14H21Cl1)] 0.0648379 0.9544213 0.1005518 @ 0.000023817 0.000068734 0.000017783 0.000013728 0.000004643 -0.000006437 0.000005437 -0.000008542 0.000012129 -0.000005966 -0.000016155 0.000003195 0.000018076 0.000034654 -0.000034159 -0.000003179 0.000006692 -0.000011774 -0.000057706 -0.000021978 0.000035012 -0.000028650 -0.000010951 0.000023121 0.000024626 -0.000023882 -0.000009951 0.000016473 -0.000084235 -0.000064726 -0.000011121 -0.000007837 0.000013080 -0.000000643 0.000029412 0.000000481 -0.000011971 0.000024652 -0.000001319 0.000019549 0.000005581 0.000019557 -0.000011380 0.000008496 -0.000001190 -0.000005602 0.000003772 0.000002245 0.000003052 -0.000007125 0.000001509 0.000002072 -0.000006980 -0.000007384 -0.000005103 0.000005242 -0.000007427 0.000002625 -0.000007822 -0.000006090 -0.000002201 0.000001407 -0.000004849 -0.000001983 0.000006238 0.000007675 0.000003875 -0.000011219 0.000004624 -0.000005692 0.000000159 0.000007941 0.000000034 -0.000007228 -0.000000224 0.000014651 0.000011870 -0.000019720 0.000002747 -0.000020417 -0.000006056 0.000001800 -0.000007547 -0.000022564 0.000008149 -0.000016427 -0.000005493 -0.000008670 -0.000000534 0.000011767 -0.000007161 0.000008932 0.000017632 -0.000004068 0.000015369 -0.000002260 -0.000001838 -0.000002237 0.000003779 0.000000914 0.000014548 0.000005259 0.000004012 -0.000000830 0.000012574 0.000007295 0.000011546 0.000012264 203.60279999999995 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000290151 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H21Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.60279999999995 0 1 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21312.inp" -scrdir="/scratch/" chk=000290151-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290151 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 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000093 0.000028 0.084386 0.028740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.494038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.8343630470 200 456 200 61 61 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 36 36 36 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 0 203.60279999999995 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.687222 0.000000 7.088623 1.545197 0.000000 4.741926 1.545308 2.581242 0.000000 8.167476 2.577412 1.544538 3.961283 0.000000 3.351982 2.577376 3.961338 1.544976 5.154777 0.000000 9.560405 3.966712 2.583204 5.164442 1.554631 6.508083 0.000000 2.838623 3.953949 5.151626 2.570395 6.495180 1.543702 7.734827 0.000000 10.677854 5.135196 3.936824 6.481441 2.557822 7.712568 1.521616 9.036247 0.000000 1.902389 5.162637 6.502087 3.953087 7.739978 2.585712 9.071633 1.527854 10.297629 0.000000 11.450564 5.855657 4.762032 7.220210 3.392975 8.387634 2.557357 9.733155 1.419298 10.947858 0.000000 11.141785 5.880958 4.781671 7.246915 3.408974 8.415316 2.559265 9.760613 1.419308 10.982809 2.436343 0.000000 12.555579 7.076416 6.077156 8.501804 4.626685 9.592499 3.860380 10.988954 2.465572 12.145637 1.413211 2.819700 0.000000 12.274068 7.097573 6.092703 8.524715 4.638535 9.616965 3.861623 11.013537 2.465422 12.177443 2.819245 1.413391 2.443008 0.000000 12.943181 7.628962 6.650745 9.091286 5.144653 10.158116 4.375448 11.582858 2.854488 12.722480 2.450220 2.450578 1.414302 1.414290 0.000000 5.924654 1.110087 2.179985 2.180400 2.804321 2.807219 4.253881 4.245250 5.250472 5.284947 5.721417 6.112584 6.883007 7.212471 7.556269 0.000000 5.429790 1.109755 2.179961 2.179381 2.806318 2.802357 4.256212 4.239999 5.258075 5.289036 6.096763 5.757594 7.203124 6.917775 7.569696 1.775376 0.000000 7.149312 2.181090 1.110413 2.811908 2.180320 4.250744 2.810251 5.270047 4.228291 6.680285 5.273290 4.863762 6.572723 6.248126 6.992716 3.096313 2.535661 0.000000 7.531071 2.181187 1.110540 2.810747 2.180236 4.252611 2.808730 5.272181 4.221415 6.675330 4.836942 5.281990 6.222994 6.575906 6.981169 2.537133 3.096292 1.776405 0.000000 4.830443 2.179426 2.808966 1.110161 4.249515 2.179444 5.281715 2.797057 6.662829 4.237481 7.567459 7.301889 8.863264 8.637152 9.344983 3.095289 2.534066 2.582408 3.132896 0.000000 5.379391 2.180508 2.810474 1.110588 4.250059 2.183899 5.281750 2.802286 6.658897 4.230027 7.270335 7.587231 8.607100 8.877272 9.336309 2.536016 3.095368 3.136280 2.582548 1.776879 0.000000 8.340118 2.812517 2.183787 4.254779 1.108844 5.279280 2.183938 6.681876 2.778792 7.827707 3.152214 3.791534 4.321549 4.809156 5.032670 2.582559 3.135700 3.098325 2.539612 4.788706 4.447820 0.000000 7.999637 2.814132 2.184192 4.256973 1.108753 5.279637 2.184043 6.681858 2.787310 7.833815 3.785547 3.182221 4.809463 4.349298 5.047180 3.134772 2.586678 2.539388 3.098558 4.449729 4.791213 1.773967 0.000000 3.736094 2.810740 4.253937 2.182213 5.277129 1.110235 6.692165 2.179535 7.795253 2.815754 8.299938 8.584278 9.456279 9.707671 10.109281 2.583213 3.130609 4.789387 4.449859 3.096794 2.540294 5.165765 5.462540 0.000000 2.894831 2.811704 4.252763 2.182320 5.277380 1.107390 6.691801 2.173798 7.798887 2.829662 8.561985 8.333600 9.690982 9.489445 10.118372 3.137098 2.580347 4.445276 4.789367 2.534845 3.099137 5.463497 5.167022 1.777355 0.000000 9.872307 4.236089 2.793612 5.262424 2.176724 6.668853 1.108171 7.794542 2.168742 9.175486 2.712259 3.416299 4.103986 4.600974 4.880001 4.429838 4.773270 3.116839 2.561141 5.440764 5.143688 2.531301 3.090066 6.798499 7.025122 0.000000 9.592820 4.243754 2.803004 5.273926 2.177638 6.677178 1.108007 7.804396 2.168908 9.189449 3.419773 2.709169 4.604286 4.102683 4.881298 4.778059 4.435368 2.573125 3.128502 5.155528 5.455137 3.090607 2.525815 7.033817 6.803115 1.779452 0.000000 3.803571 4.245385 5.276470 2.805135 6.679730 2.179679 7.820256 1.112350 9.169659 2.132991 9.773570 10.022091 11.073074 11.293808 11.779624 4.436309 4.778661 5.459879 5.160201 3.133420 2.577664 6.807809 7.038814 2.526927 3.091386 7.721339 7.937093 0.000000 2.997470 4.247802 5.272837 2.803924 6.679496 2.186561 7.816774 1.107244 9.171281 2.164123 9.996327 9.807430 11.274533 11.107117 11.788247 4.784380 4.442277 5.155410 5.450726 2.573018 3.124581 7.037826 6.813476 3.099467 2.541550 7.916864 7.728535 1.777618 0.000000 2.428308 5.298141 6.710096 4.271599 7.838566 2.824361 9.228773 2.201258 10.377181 1.101500 10.904057 11.118719 12.055850 12.251083 12.691045 5.187989 5.462478 7.057464 6.845736 4.796753 4.479321 7.770407 7.959314 2.605050 3.123446 9.307147 9.473450 2.563246 3.102309 0.000000 2.422457 6.095178 7.347712 4.767466 8.661072 3.548066 9.930471 2.200828 11.211837 1.100567 11.874292 11.916800 13.105980 13.144817 13.704089 6.262510 6.276418 7.453454 7.439682 4.926588 4.906283 8.785036 8.798463 3.822307 3.849472 9.977385 9.998952 2.477903 2.527074 1.810000 0.000000 11.312692 5.692757 4.627491 6.966389 3.458894 8.133417 2.757765 9.424615 2.177923 10.641319 1.097579 3.432162 2.176744 3.916805 3.442255 5.441212 6.115539 5.272235 4.474585 7.410461 6.866121 3.024160 4.110797 7.964640 8.438854 2.509223 3.744474 9.352923 9.758715 10.545483 11.536234 0.000000 10.749427 5.739142 4.663569 7.015737 3.486924 8.184301 2.761072 9.475183 2.178025 10.705389 3.432214 1.097569 3.917251 2.177075 3.442638 6.152641 5.498875 4.516827 5.295915 6.919644 7.452107 4.129796 3.067515 8.484704 8.021283 3.739584 2.502553 9.810420 9.411165 10.937620 11.614167 4.340621 0.000000 13.226601 7.769366 6.830600 9.176811 5.429737 10.223333 4.734165 11.615060 3.454989 12.736724 2.178070 3.915884 1.096205 3.437885 2.179560 7.452373 7.965475 7.419635 6.868480 9.623701 9.205340 4.962209 5.698523 9.990023 10.377898 4.806340 5.553929 11.638783 11.974084 12.571572 13.695819 2.503470 5.013432 0.000000 12.747832 7.803571 6.855116 9.214477 5.447637 10.264093 4.735874 11.656345 3.454737 12.790589 3.915431 2.177949 3.437951 1.096208 2.179649 7.987422 7.501996 6.902616 7.430357 9.250646 9.650926 5.704703 4.997511 10.410113 10.041073 5.549431 4.803671 12.010109 11.692344 12.902938 13.761816 5.012987 2.503481 4.346124 0.000000 13.871951 8.646688 7.720140 10.129112 6.201082 11.149755 5.471282 12.596550 3.950367 13.698547 3.444563 3.444676 2.182725 2.182400 1.095881 8.531185 8.545783 8.070973 8.058579 10.399677 10.389911 6.035447 6.050596 11.066083 11.076542 5.956406 5.957761 12.810168 12.820647 13.635128 14.696953 4.348296 4.348360 2.514371 2.514026 0.000000 C14H21Cl 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 0 203.60279999999995 AuxInfo=1/0/N:2,4,3,6,15,5,13,14,8,7,11,12,10,9,1/E:(7,8)(11,12)/CRV:5.3,7.3,8.3,11.3,12.3,14.3/rA:36ClCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s1s8;s9;s9;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6596499 0.0993193 0.0972180 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= 45527 LenC2= 7520 LenP2D= 23801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.14D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1004.99431882727 -1005.10004018801 -0.105721360740 -1005.29987916042 -0.199838972414 -1005.29983078627 0.000048374152 -1005.30440306569 -0.004572279422 -1005.30445462136 -0.000051555671 -1005.30446449817 -0.000009876803 -1005.30446757907 -0.000003080902 -1005.30429252003 0.000175059038 -1005.30429299473 -0.000000474696 -1005.30429298404 0.000000010687 -1005.30429300502 -0.000000020983 -1005.30429300614 -0.000000001115 -1005.30429300640 -0.000000000257 -1005.30429300641 -0.000000000015 -1005.30429301 15 1.000902754705e+03 -4.249175252166e+03 1.297133841407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085855. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 2.03D+02 7.93D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 5.18D+01 2.13D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 1.55D-01 4.78D-02. 107 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 2.23D-05 8.28D-04. 49 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 8.62D-09 9.92D-06. 3 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 5.07D-13 6.58D-08. 1 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 2.73D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.560 -14.530 144.369 -15.788 -13.144 126.563 261.985 -30.355 273.212 -39.282 -42.947 233.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1602.100S 2018-04-12T16:04:04.000+02:00 -100.67751 -9.95369 -9.90948 -9.90803 -9.90198 -9.90190 -9.90063 -9.89913 -9.89909 -9.89510 -9.89280 -9.89126 -9.89047 -9.88935 -9.88888 -9.15621 -6.98176 -6.96851 -6.96826 -0.77258 -0.76671 -0.73112 -0.71291 -0.68838 -0.66829 -0.65864 -0.62279 -0.58145 -0.54182 -0.54038 -0.52076 -0.51512 -0.51119 -0.45301 -0.43394 -0.42119 -0.41165 -0.40294 -0.40053 -0.38560 -0.37628 -0.37101 -0.36744 -0.35848 -0.34699 -0.33879 -0.32704 -0.32080 -0.30950 -0.30244 -0.30004 -0.29330 -0.28986 -0.28294 -0.28040 -0.27570 -0.26888 -0.24538 -0.24296 -0.22066 -0.21150 -0.03303 -0.03106 -0.02268 0.07928 0.08606 0.08978 0.09345 0.09642 0.10182 0.11385 0.12127 0.13250 0.13440 0.14088 0.14191 0.14535 0.14916 0.15208 0.16089 0.16420 0.16886 0.17278 0.17873 0.18459 0.18742 0.19133 0.19800 0.20771 0.21552 0.22090 0.23306 0.23918 0.24045 0.24338 0.24830 0.26289 0.26805 0.28161 0.28570 0.29387 0.30256 0.30428 0.30575 0.31060 0.31624 0.32825 0.32978 0.34576 0.35063 0.35639 0.36129 0.37170 0.37349 0.37760 0.38546 0.39482 0.40789 0.41110 0.41167 0.42734 0.43188 0.43779 0.44760 0.46086 0.47503 0.48208 0.49484 0.49684 0.50705 0.52287 0.53913 0.54346 0.56376 0.58019 0.61645 0.62178 0.63370 0.65819 0.66992 0.69700 0.70249 0.72116 0.75155 0.76155 0.78187 0.83040 0.86055 0.88068 0.91184 0.92130 0.92229 0.93604 0.94878 0.96859 0.98208 0.98780 0.99992 1.01983 1.03404 1.04127 1.06622 1.07033 1.08998 1.11473 1.12331 1.14291 1.14925 1.15639 1.16843 1.17521 1.18352 1.20952 1.22545 1.24822 1.29989 1.33386 1.34539 1.42056 1.48677 1.53968 5.91094 5.92245 5.93821 8.66304 22.33627 22.47541 22.52781 22.55183 22.55807 22.58728 22.62031 22.64297 22.66182 22.67940 22.68043 22.68463 22.69170 22.78219 217.53517 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 Cl C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.091078 -0.386671 -0.364812 -0.370683 -0.389316 -0.345982 -0.566782 -0.349786 0.504738 -0.591298 -0.414195 -0.416020 -0.229845 -0.229178 -0.244799 0.194585 0.199519 0.193513 0.191285 0.194866 0.188194 0.210532 0.211756 0.187645 0.218478 0.204421 0.205642 0.204038 0.229576 0.255441 0.264941 0.230192 0.230796 0.221900 0.222192 0.226194 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 Cl C C C C C C C C C C C C C C -0.091078 0.007434 0.019986 0.012378 0.032972 0.060141 -0.156720 0.083828 0.504738 -0.070916 -0.184002 -0.185223 -0.007945 -0.006986 -0.018605 0.00000 -1.03483871e-01 -9.51166978e-01 9.92745050e-02 1.97559790e+02 -1.45301065e+01 1.44368523e+02 -1.57877467e+01 -1.31444292e+01 1.26562611e+02 -5.2947 -4.2919 -0.0022 0.0012 0.0014 14.2899 16.6164 21.7483 33.1660 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 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 14.3638 21.0071 32.7810 36.0717 66.1233 80.5358 88.0240 111.4304 134.5638 143.3708 181.8207 193.8679 263.0051 292.8277 338.3333 369.9065 403.1728 424.1321 480.1167 516.8097 584.0166 593.6738 618.4164 705.2538 721.8141 733.4402 758.6142 759.9363 806.6407 809.5822 849.8273 854.0603 895.3170 915.1540 964.4609 975.4191 985.2710 989.6721 992.8573 1009.0752 1015.8907 1027.7635 1051.8946 1059.5621 1068.2690 1075.0111 1078.9639 1107.2756 1112.0745 1171.1217 1171.7281 1186.5670 1203.6896 1216.7461 1221.0570 1243.5215 1261.1816 1270.5862 1278.8786 1289.7768 1291.6120 1295.4025 1304.7582 1327.3309 1328.2878 1346.4001 1354.7363 1364.1812 1382.8040 1440.7094 1444.1014 1449.8264 1460.9346 1461.6280 1465.8729 1473.1567 1482.3767 1483.9673 1488.4309 1593.2248 1614.6145 2949.0642 2950.3958 2954.8939 2958.9382 2966.7647 2968.7943 2978.2813 2986.0882 2996.0649 3012.8292 3020.7701 3029.5616 3044.3617 3048.5402 3052.5835 3112.1722 3112.9525 3129.2012 3129.7105 3141.1707 3160.5179 4.2224 5.2670 4.0257 3.0889 2.9709 2.2799 3.3908 2.9544 2.0771 2.1727 2.7614 4.0689 2.8266 3.5568 2.3221 3.6025 2.8186 3.3268 2.8947 3.2099 4.2634 4.2486 6.3556 1.7315 1.0656 1.1017 1.2144 1.8993 1.6442 2.4373 1.4656 1.2834 1.4083 1.4704 1.9001 1.3914 1.9469 6.2085 1.3238 2.7067 3.6312 2.1855 1.5913 1.8960 1.7543 2.7114 2.1577 1.6291 1.4813 1.0638 1.3637 1.1170 1.5129 2.1867 1.3960 1.3490 1.3211 1.2408 1.0413 1.1511 1.0980 1.2824 1.1775 1.2597 1.3796 1.4938 1.6521 1.6200 7.8630 2.1862 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