Gaussian 09 GINC-KIMIK2070 CBGUSER 000143686 EM64L-G09RevD.01 19-Jul-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 156.13909999999998 0 1 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24369.inp" -scrdir="/scratch/" chk=000143686.chk nprocshared=4 mem=3GB #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 000143686 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 11 13 13 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 30 12 11 12 31 32 13 33 34 35 36 37 1.5297 1.5302 1.0968 1.0969 1.5295 1.0967 1.0969 1.5324 1.0965 1.0966 1.5284 1.0968 1.0969 1.5296 1.0978 1.0979 1.5204 1.0962 1.0961 1.4693 1.0964 1.0964 1.0945 1.0947 1.0947 1.2011 1.5274 1.4691 1.0964 1.0963 1.5206 1.097 1.0972 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 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 28 28 29 11 11 11 12 12 31 10 10 10 13 13 33 11 11 11 35 35 36 1 1 1 1 1 1 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 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 3 14 15 14 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 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 111.3387 109.6371 109.4846 109.6369 109.5004 107.1486 111.3337 109.6575 109.4605 109.4815 109.6668 107.1466 111.2143 109.7428 109.6104 109.4171 109.5434 107.226 111.3297 109.6526 109.4999 109.6324 109.5051 107.1261 112.8553 109.4546 109.1484 109.3085 109.4504 106.4188 111.4952 109.8839 109.8504 109.0643 109.2277 107.2169 112.2766 109.4893 109.5065 109.1277 109.4634 106.8258 110.2541 111.0108 110.9925 108.0778 108.0831 108.3165 111.1048 109.8373 109.821 109.3994 109.5584 107.0301 111.531 110.0397 110.0634 109.2349 109.0913 106.7559 110.9874 111.0117 110.2518 108.3278 108.0818 108.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 A69 A70 7 9 7 9 9 12 9 12 12 10 12 10 23 34 23 34 -1 -1 -2 -2 180.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1522 180.1258 179.8198 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 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 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 5 26 26 26 27 27 27 12 12 12 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 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 28 29 30 28 29 30 28 29 30 11 31 32 11 31 32 11 31 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 37 -178.6695 -57.3568 59.9176 59.8327 -178.8546 -61.5802 -57.4461 63.8666 -178.8591 178.6523 57.4414 -60.0671 -59.8499 178.9393 61.4308 57.4381 -63.7727 178.7188 -178.6561 59.8473 -57.4224 59.9285 -61.5681 -178.8378 -57.3635 -178.8601 63.8702 178.8121 56.8445 -59.258 -59.7866 178.2459 62.1434 57.4922 -64.4753 179.4222 178.6328 57.5863 -60.1374 -59.8588 179.0947 61.371 57.4021 -63.6443 178.6319 177.1088 55.736 -61.0799 -60.8414 177.7857 60.9699 55.3492 -66.0237 177.1604 179.9223 -60.3391 60.1889 -58.5543 61.1843 -178.2877 58.3307 178.0692 -61.4028 -142.1198 -20.6807 96.3091 -20.5513 100.8878 -142.1225 96.0347 -142.5262 -25.5365 178.681 -59.9272 57.4546 57.5008 178.8926 -63.7256 -59.9499 61.4418 178.8237 60.2047 -60.3347 179.9316 -61.6535 177.8072 58.0735 -178.005 61.4557 -58.278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39126 LenC2= 6323 LenP2D= 20137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.10D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00246 0.00358 0.00369 0.00374 0.00376 0.00389 0.00401 0.00469 0.00496 0.02472 0.02870 0.03265 0.03464 0.03466 0.03470 0.03473 0.03551 0.03567 0.03701 0.03772 0.04126 0.04624 0.04797 0.04814 0.04820 0.04826 0.04859 0.04881 0.04978 0.05541 0.05569 0.05595 0.05629 0.06554 0.07146 0.08084 0.08276 0.08414 0.08455 0.08462 0.08476 0.08479 0.09127 0.11241 0.12133 0.12165 0.12266 0.12278 0.12296 0.12302 0.12305 0.12602 0.13132 0.15968 0.15989 0.16003 0.16012 0.16028 0.16216 0.20762 0.21468 0.21902 0.21904 0.21913 0.21921 0.21971 0.22817 0.24981 0.28310 0.29257 0.29422 0.29462 0.29556 0.29776 0.30246 0.30572 0.32830 0.33340 0.33912 0.33968 0.34014 0.34024 0.34025 0.34034 0.34037 0.34041 0.34049 0.34058 0.34067 0.34088 0.34095 0.34100 0.34108 0.34140 0.34204 0.34275 0.34278 0.34280 0.34295 0.34371 0.34981 0.35852 0.36646 1.05310 RFO step: Lambda=-2.25158954D-09. 1 2 3 0.00300162 0.00000630 0.00000000 0.00000477 0.00000006 0.00000006 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 A67 A68 A69 A70 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 2.92055 2.92028 2.09778 2.09764 2.92056 2.09830 2.09813 2.91810 2.09853 2.09838 2.92126 2.09812 2.09825 2.93834 2.09286 2.09284 2.91810 2.09620 2.09635 2.78719 2.09654 2.09661 2.08944 2.09107 2.09098 2.33540 2.93963 2.78823 2.09658 2.09646 2.91580 2.09100 2.09094 2.09103 2.09116 2.08829 1.97761 1.90714 1.90723 1.90688 1.90705 1.85386 1.97803 1.90733 1.90726 1.90617 1.90698 1.85397 1.97386 1.90631 1.90687 1.90940 1.90899 1.85461 1.97839 1.90803 1.90801 1.90579 1.90583 1.85363 1.95898 1.91870 1.91890 1.90168 1.90263 1.86019 1.97215 1.90507 1.90502 1.91246 1.91116 1.85423 1.98280 1.90169 1.90107 1.90980 1.91162 1.85230 1.94714 1.93717 1.93620 1.88132 1.88149 1.87773 1.98329 1.89994 1.89982 1.91098 1.91275 1.85244 1.95228 1.90056 1.90109 1.92311 1.92326 1.86106 1.93915 1.93944 1.94173 1.87953 1.88067 1.88058 3.13151 3.13513 3.13562 3.14746 -3.13573 -1.00559 1.01631 1.01683 -3.13622 -1.11432 -1.00481 1.12533 -3.13596 -3.13569 1.01678 -1.00509 -1.00492 -3.13563 1.12568 1.01648 -1.11424 -3.13611 -3.13902 1.01374 -1.00856 1.01337 -1.11705 -3.13935 -1.00772 -3.13814 1.12274 -3.13308 1.03050 -1.01214 -1.00409 -3.12370 1.11685 1.02070 -1.09891 -3.14154 -3.13670 1.01390 -1.00581 -1.00503 -3.13762 1.12586 1.01482 -1.11778 -3.13748 -3.13170 1.01753 -0.99586 -1.00238 -3.13633 1.13346 1.02125 -1.11270 -3.12609 -3.14074 -1.04225 1.04441 -1.01229 1.08620 -3.11033 1.01501 3.11350 -1.08303 -2.36645 -0.23976 1.78678 -0.23934 1.88734 -2.36930 1.78731 -2.36918 -0.34265 -3.13696 -1.00725 1.01596 1.01170 3.14141 -1.11857 -1.00025 1.12947 -3.13051 1.04756 -1.04482 -3.14026 -1.06916 3.12164 1.02620 -3.11812 1.07268 -1.02276 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 0.00025 0.00025 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00007 0.00008 0.00010 0.00007 0.00008 0.00010 0.00006 0.00007 0.00009 -0.00032 -0.00031 -0.00031 -0.00032 -0.00032 -0.00031 -0.00034 -0.00034 -0.00033 0.00050 0.00051 0.00056 0.00046 0.00047 0.00052 0.00045 0.00046 0.00051 0.00013 0.00020 0.00017 0.00010 0.00017 0.00014 0.00013 0.00019 0.00017 -0.00007 -0.00007 -0.00010 -0.00010 -0.00011 -0.00014 -0.00015 -0.00016 -0.00019 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00007 -0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00015 -0.00003 -0.00003 0.00010 0.00005 0.00008 0.00002 0.00001 0.00004 -0.00002 0.00007 0.00009 0.00004 -0.00030 -0.00032 -0.00028 -0.00028 -0.00029 -0.00026 -0.00032 -0.00033 -0.00029 0.00011 0.00010 0.00014 0.00009 0.00008 0.00012 0.00013 0.00012 0.00016 -0.00029 -0.00031 -0.00033 -0.00028 -0.00029 -0.00031 -0.00034 -0.00035 -0.00037 0.00005 0.00006 0.00009 0.00008 0.00009 0.00012 0.00002 0.00003 0.00006 -0.00019 -0.00022 -0.00017 -0.00017 -0.00021 -0.00016 -0.00018 -0.00021 -0.00016 -0.00062 -0.00059 -0.00061 -0.00063 -0.00060 -0.00062 -0.00066 -0.00063 -0.00065 0.00607 0.00613 0.00615 0.00613 0.00619 0.00622 0.00601 0.00607 0.00610 0.00027 0.00031 0.00028 0.00021 0.00025 0.00022 0.00027 0.00031 0.00027 -0.00054 -0.00053 -0.00058 -0.00055 -0.00054 -0.00060 -0.00057 -0.00057 -0.00062 2.92052 2.92026 2.09779 2.09765 2.92053 2.09831 2.09814 2.91807 2.09854 2.09838 2.92125 2.09813 2.09826 2.93835 2.09285 2.09284 2.91809 2.09621 2.09635 2.78717 2.09655 2.09662 2.08943 2.09107 2.09099 2.33540 2.93964 2.78820 2.09659 2.09646 2.91581 2.09100 2.09094 2.09103 2.09115 2.08828 1.97765 1.90712 1.90722 1.90689 1.90705 1.85383 1.97805 1.90733 1.90726 1.90617 1.90700 1.85392 1.97390 1.90631 1.90689 1.90939 1.90898 1.85457 1.97844 1.90803 1.90802 1.90578 1.90583 1.85359 1.95897 1.91872 1.91891 1.90169 1.90261 1.86019 1.97216 1.90506 1.90503 1.91246 1.91118 1.85420 1.98287 1.90165 1.90109 1.90982 1.91158 1.85227 1.94716 1.93719 1.93619 1.88132 1.88148 1.87771 1.98332 1.89994 1.89979 1.91101 1.91275 1.85241 1.95228 1.90055 1.90105 1.92315 1.92328 1.86106 1.93913 1.93948 1.94175 1.87951 1.88064 1.88059 3.13166 3.13510 3.13559 3.14756 -3.13568 -1.00551 1.01633 1.01684 -3.13618 -1.11434 -1.00474 1.12542 -3.13592 -3.13599 1.01646 -1.00537 -1.00520 -3.13593 1.12542 1.01616 -1.11457 -3.13641 -3.13891 1.01384 -1.00842 1.01346 -1.11697 -3.13923 -1.00759 -3.13802 1.12290 -3.13338 1.03019 -1.01246 -1.00437 -3.12399 1.11654 1.02036 -1.09926 3.14127 -3.13664 1.01396 -1.00571 -1.00495 -3.13753 1.12598 1.01484 -1.11775 -3.13742 -3.13189 1.01731 -0.99604 -1.00255 -3.13654 1.13330 1.02108 -1.11291 -3.12626 -3.14136 -1.04284 1.04380 -1.01292 1.08559 -3.11095 1.01436 3.11287 -1.08367 -2.36038 -0.23363 1.79293 -0.23321 1.89354 -2.36309 1.79333 -2.36311 -0.33655 -3.13669 -1.00694 1.01624 1.01191 -3.14152 -1.11835 -0.99998 1.12977 -3.13024 1.04703 -1.04535 -3.14084 -1.06971 3.12109 1.02560 -3.11869 1.07212 -1.02338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.014417 0.003001 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.657522e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 10 11 11 11 13 13 13 2 3 14 15 4 16 17 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 30 12 11 12 31 32 13 33 34 35 36 37 1.5455 1.5453 1.1101 1.11 1.5455 1.1104 1.1103 1.5442 1.1105 1.1104 1.5459 1.1103 1.1103 1.5549 1.1075 1.1075 1.5442 1.1093 1.1093 1.4749 1.1094 1.1095 1.1057 1.1065 1.1065 1.2358 1.5556 1.4755 1.1095 1.1094 1.543 1.1065 1.1065 1.1065 1.1066 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 14 1 1 1 4 4 16 1 1 1 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 28 28 29 11 11 11 12 12 31 10 10 10 13 13 33 11 11 11 35 35 36 1 1 1 1 1 1 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 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 3 14 15 14 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 28 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 35 36 37 36 37 37 113.3085 109.2708 109.2763 109.2559 109.2659 106.2183 113.3328 109.2818 109.2782 109.2153 109.2619 106.2246 113.0939 109.2238 109.2554 109.4004 109.3771 106.2612 113.3532 109.3222 109.321 109.194 109.1963 106.2052 112.2413 109.9335 109.9449 108.9585 109.0126 106.581 112.996 109.1527 109.1494 109.5761 109.5016 106.2395 113.606 108.9588 108.923 109.4235 109.5279 106.1291 111.563 110.9919 110.9363 107.7917 107.8013 107.5858 113.6341 108.8587 108.8517 109.4913 109.5926 106.1372 111.8576 108.8939 108.9243 110.1863 110.1948 106.6311 111.1054 111.1216 111.253 107.689 107.7543 107.7493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 A68 A69 7 9 7 9 12 9 12 10 12 23 34 23 -1 -1 -2 179.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6295 179.6577 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 3 3 3 14 14 14 15 15 15 2 2 2 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 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 5 26 26 26 27 27 27 12 12 12 31 31 31 32 32 32 10 10 10 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 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 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 16 17 4 16 17 4 16 17 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 28 29 30 28 29 30 28 29 30 11 31 32 11 31 32 11 31 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 -179.6643 -57.616 58.2301 58.2598 -179.6919 -63.8458 -57.5716 64.4767 -179.6772 -179.6617 58.2572 -57.5876 -57.5775 -179.6586 64.4966 58.2398 -63.8413 -179.6861 -179.8527 58.083 -57.7863 58.0619 -64.0024 -179.8717 -57.738 -179.8023 64.3284 -179.5124 59.0433 -57.9912 -57.5303 -178.9745 63.991 58.4816 -62.9627 180.0028 -179.7194 58.092 -57.6286 -57.5837 -179.7723 64.5071 58.1447 -64.0439 -179.7644 -179.4333 58.3002 -57.0587 -57.4321 -179.6986 64.9425 58.5134 -63.7531 -179.112 -179.9509 -59.7166 59.8403 -57.9999 62.2345 -178.2086 58.156 178.3903 -62.0528 -135.5874 -13.7372 102.3749 -13.7133 108.1369 -135.751 102.4055 -135.7443 -19.6322 -179.7345 -57.711 58.2102 57.966 -180.0105 -64.0892 -57.3098 64.7137 -179.3651 60.021 -59.8638 -179.9237 -61.2584 178.8568 58.7968 -178.655 61.4602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.529660 0.000000 1.530210 2.526830 0.000000 2.526195 1.529531 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7.240022 3.130977 2.590276 4.458174 4.794251 2.544117 3.099679 5.172695 5.462312 1.775693 0.000000 4.252060 2.811081 5.283487 2.178380 6.685979 1.109263 7.816695 2.182396 9.140985 11.664175 12.705798 10.277354 14.121022 4.443094 4.785394 3.136998 2.581610 5.467006 5.163547 3.093503 2.531965 6.820363 7.048015 0.000000 4.251160 2.807433 5.278021 2.178394 6.684864 1.109340 7.809671 2.181491 9.139663 11.669043 12.567863 10.279756 14.004370 4.786379 4.445964 2.579568 3.127609 5.161502 5.451657 2.535043 3.093623 7.050295 6.823722 1.774642 0.000000 4.236620 5.263273 2.795876 6.670072 2.183918 7.805681 1.109441 9.180497 2.120036 4.675000 5.199171 3.254922 6.734013 4.775821 4.426856 5.139523 5.448994 2.557609 3.125709 6.791429 7.027500 3.093917 2.531080 7.931825 7.719077 0.000000 4.234500 5.253426 2.785486 6.667517 2.183480 7.797183 1.109480 9.178447 2.121391 4.679024 5.532919 3.256451 6.987296 4.437432 4.772468 5.422222 5.136059 3.097887 2.554194 7.021661 6.802137 2.537876 3.094073 7.717616 7.907204 1.773613 0.000000 6.099533 4.781814 7.361920 3.540382 8.668036 2.205013 9.934328 1.105685 11.192451 13.610924 14.643254 12.277625 16.019409 6.268871 6.264248 4.939052 4.939481 7.465461 7.464476 3.818057 3.820886 8.803050 8.796690 2.530500 2.530369 9.997935 9.992243 0.000000 5.317753 4.285709 6.726106 2.843262 7.856981 2.198461 9.238501 1.106547 10.378112 12.645529 13.795131 11.384924 15.099122 5.204302 5.491289 4.815152 4.477648 7.074960 6.851448 3.160868 2.618667 7.797573 7.985316 2.549550 3.108213 9.481707 9.315375 1.787366 0.000000 5.316754 4.282508 6.721029 2.843352 7.855628 2.197720 9.231781 1.106499 10.376451 12.649906 13.667100 11.386792 14.989259 5.502198 5.196430 4.468574 4.814014 6.839105 7.071426 2.614015 3.168836 8.000575 7.786705 3.108270 2.546421 9.302394 9.473051 1.787437 1.785678 0.000000 7.568177 9.072060 6.731571 10.046907 5.194093 11.517277 4.674593 12.560297 3.256282 1.109461 2.183226 2.121394 2.784148 7.455027 7.412164 9.358822 9.394620 7.110045 7.162999 9.931972 9.962536 5.023077 4.948100 11.770220 11.742276 5.209451 5.297447 13.580723 12.535969 12.509720 0.000000 8.019258 9.446653 6.986657 10.556022 5.528618 11.959724 4.678927 13.104392 3.256747 1.109399 2.183089 2.122633 2.778785 7.861913 8.100236 9.762381 9.568563 7.407212 7.153109 10.619547 10.438990 5.286288 5.629375 12.053625 12.207452 5.297729 4.948584 14.080294 13.052877 13.195778 1.773658 0.000000 8.734057 10.041037 7.475720 11.308598 6.170990 12.613991 4.938988 13.880227 3.667571 2.181506 1.106510 2.772776 2.187106 8.891209 8.744938 10.080247 10.212004 7.527759 7.703069 11.317133 11.432638 6.378286 6.174012 12.749104 12.642021 5.033196 5.294499 14.792787 14.022817 13.924369 3.092063 2.534348 0.000000 8.328621 9.696776 7.245502 10.841603 5.880107 12.202429 4.942868 13.374361 3.674194 2.181880 1.106480 2.777009 2.187192 8.539419 8.118294 9.697934 10.056612 7.244052 7.719854 10.681065 11.005314 6.167457 5.566558 12.488735 12.201097 4.949480 5.629619 14.324992 13.549049 13.282446 2.530657 3.092175 1.774680 0.000000 10.348055 11.777458 9.273389 12.902587 7.815775 14.310398 6.843746 15.459843 5.398311 2.830878 2.198802 4.207014 1.106523 10.288801 10.307524 11.978897 11.966044 9.526369 9.513304 12.871427 12.856800 7.726170 7.747271 14.463648 14.473780 7.194410 7.187634 16.440070 15.464333 15.473702 3.147459 2.587170 2.551591 3.112164 0.000000 10.005121 11.482753 9.087062 12.491704 7.585967 13.945824 6.846274 15.003377 5.402373 2.829907 2.199063 4.209106 1.106596 9.983203 9.777112 11.656496 11.832183 9.302149 9.526480 12.311269 12.474677 7.550766 7.268462 14.232420 14.087225 7.135870 7.439294 16.016822 15.032067 14.893907 2.591773 3.137333 3.112348 2.553284 1.786915 0.000000 10.719262 12.113108 9.615386 13.259989 8.208659 14.640687 7.191360 15.807515 5.820374 3.533139 2.199571 4.725156 1.105075 10.826016 10.557211 12.165339 12.402890 9.678702 9.978130 13.129825 13.347692 8.337894 7.983149 14.879519 14.681495 7.286444 7.687668 16.771322 15.923346 15.737060 3.801291 3.797994 2.537400 2.536276 1.786430 1.786432 0.000000 4.3046099 0.1219001 0.1202535 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= 165 165 165 165 165 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 8001 NPrTT= 39126 LenC2= 6254 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.17D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 165 165 165 165 165 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -508.590586933427 -508.731263290391 -0.140676356965 -508.984011781647 -0.252748491256 -508.984520556363 -0.000508774716 -508.985858594073 -0.001338037710 -508.986306588339 -0.000447994267 -508.986313550947 -0.000006962608 -508.986479616377 -0.000166065430 -508.986479776291 -0.000000159914 -508.986479786924 -0.000000010633 -508.986479800957 -0.000000014032 -508.986479802618 -0.000000001661 -508.986479802734 -0.000000000116 -508.986479802749 -0.000000000014 -508.986479803 14 5.067874451351e+02 -2.585280129035e+03 8.666173576161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45594724e-02 1.05184140e-02 -3.93827372e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 1 0.000284496 0.010520068 -0.003620497 -0.001820516 -0.010556888 0.002870970 -0.005850546 -0.007862095 0.003225236 0.001472690 0.011062257 -0.002095529 0.004746136 -0.000384311 -0.000514882 0.000206952 -0.005781265 0.001485805 -0.008073822 -0.003508760 0.000413044 0.006954400 0.000936083 -0.000990299 0.056043092 0.031230109 -0.007160885 0.010676445 0.005814679 -0.001947880 -0.006037036 0.000966467 -0.003810592 -0.054192857 -0.030713851 0.010627948 -0.004689704 0.000213623 -0.001725770 -0.000336576 -0.003380038 0.006898015 -0.001147242 -0.006421244 -0.004232266 0.000124504 0.003618158 -0.007021844 0.001400866 0.006271985 0.004352951 0.000872522 0.003718013 -0.007288477 0.001406005 0.006849531 0.004475754 -0.000896558 -0.006369682 -0.004531267 -0.000115095 -0.003752252 0.006994025 -0.000796079 -0.002624715 0.005755002 -0.001552055 -0.004627784 -0.003851122 -0.000532974 0.006912622 0.004091404 -0.000840412 0.004277493 -0.006849107 0.000885297 0.004121600 -0.006877452 0.001079773 0.006325236 0.004634514 0.008299570 0.000674440 -0.000648149 0.000500475 -0.003522483 0.006437832 -0.000032222 -0.006180896 -0.003974835 -0.000287156 -0.007765219 -0.000768898 -0.003173973 0.000060004 0.007142560 0.001732341 0.006164906 0.001231837 0.004236598 0.000079710 -0.004829743 -0.003685645 -0.000146012 0.006704583 -0.000527962 -0.007482929 -0.000911716 -0.006333733 0.001263440 -0.003690269 0.056043092 0.009704696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.994567902735 -508.994659061997 -0.000091159262 -508.994889813915 -0.000230751918 -508.994889799131 0.000000014784 -508.994889908282 -0.000000109152 -508.994889989913 -0.000000081630 -508.994889994715 -0.000000004802 -508.994889994771 -0.000000000056 -508.994889994768 0.000000000003 -508.994889995 9 5.059564508812e+02 -2.562351479644e+03 8.556264464368e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 402653184 MDV= 275631027 LenX= 275631027 LenY= 275598902 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= 15931 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 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 -9.910332 -9.910040 -9.892923 -9.889718 -9.888881 -9.887297 -9.886784 -9.885187 -9.884660 -9.883548 -9.882731 -9.882149 -9.876887 -0.731715 -0.721229 -0.711982 -0.684783 -0.657665 -0.635016 -0.603690 -0.574375 -0.533171 -0.527001 -0.510952 -0.506899 -0.430872 -0.426530 -0.412047 -0.408904 -0.397844 -0.381523 -0.371677 -0.369676 -0.363162 -0.348390 -0.345172 -0.340252 -0.320485 -0.313357 -0.311461 -0.308843 -0.299452 -0.287254 -0.286694 -0.286032 -0.275674 -0.273641 -0.269495 -0.261848 -0.206721 -0.205973 0.030114 0.036136 0.083304 0.085388 0.091635 0.098807 0.102953 0.106332 0.119653 0.125939 0.128659 0.140576 0.142413 0.149046 0.154631 0.162465 0.163875 0.167203 0.173064 0.175493 0.179314 0.180604 0.181396 0.185856 0.194015 0.198274 0.207345 0.208893 0.215440 0.220052 0.224797 0.230734 0.237881 0.239926 0.243922 0.250814 0.258682 0.261829 0.271010 0.277550 0.281363 0.284672 0.288862 0.293546 0.307357 0.308294 0.310757 0.317328 0.323464 0.327239 0.340051 0.345415 0.360503 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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 H 1S 2S 15 H 1S 2S 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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|15 H 1S|2S|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|37 H 1S|2S 1.17431 0.81421 0.72351 0.61986 0.85871 0.87824 0.91451 0.04847 0.14295 0.20708 1.17431 0.81422 0.72393 0.61772 0.85944 0.87852 0.91304 0.04934 0.14269 0.19849 1.17430 0.81422 0.72333 0.62014 0.86001 0.87983 0.91318 0.04654 0.14277 0.19447 1.17432 0.81424 0.72492 0.61167 0.85884 0.87749 0.91291 0.04004 0.14048 0.19761 1.17432 0.81422 0.72622 0.61525 0.84599 0.87628 0.92513 0.03851 0.13020 0.22685 1.17431 0.81428 0.72449 0.60703 0.85366 0.87963 0.91531 0.05482 0.13665 0.19642 1.17425 0.81424 0.72683 0.63466 0.84898 0.89873 0.93566 0.07198 0.15513 0.20987 1.17427 0.81436 0.72498 0.68417 0.88996 0.89298 0.91550 0.17993 0.18739 0.23278 1.17451 0.81382 0.74631 0.32301 0.91695 0.82554 0.79980 0.06641 0.17944 0.20170 1.17426 0.81425 0.72843 0.63246 0.85314 0.91666 0.91149 0.07197 0.17881 0.15929 1.17432 0.81431 0.72745 0.60127 0.84824 0.90979 0.88697 0.04943 0.17957 0.15752 1.17451 0.81380 0.74615 0.33572 0.91546 0.82038 0.80665 0.05009 0.18232 0.19984 1.17426 0.81438 0.72491 0.68479 0.87833 0.90705 0.91624 0.15557 0.20695 0.22622 0.51364 0.29246 0.51368 0.29253 0.51361 0.29722 0.51365 0.29688 0.51361 0.29489 0.51365 0.29434 0.51353 0.29864 0.51351 0.29848 0.51355 0.27471 0.51358 0.27581 0.51420 0.29090 0.51417 0.29120 0.50874 0.26261 0.50868 0.26297 0.51141 0.27353 0.51093 0.27927 0.51096 0.27931 0.50859 0.26814 0.50857 0.26810 0.51373 0.27403 0.51375 0.27489 0.51065 0.27958 0.51061 0.27992 0.51112 0.26569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H -0.381850 -0.371693 -0.368795 -0.352507 -0.372978 -0.356595 -0.470338 -0.696312 -0.047480 -0.440760 -0.348870 -0.044918 -0.688698 0.193896 0.193797 0.189165 0.189475 0.191497 0.192014 0.187826 0.188014 0.211745 0.210613 0.194897 0.194628 0.228657 0.228342 0.215060 0.209801 0.209735 0.223274 0.223327 0.212237 0.211361 0.209772 0.209466 0.223192 0.00000 4.03117600e-02 -9.40626561e-03 -3.95775541e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1025 -0.0239 -0.1006 0.1456 -79.1265 -83.4885 -82.8790 2.7887 -0.2111 0.0803 2.7048 -1.6572 -1.0476 2.7887 -0.2111 0.0803 -90.4627 5.1955 2.7538 -11.9912 -5.1706 4.0622 -6.5918 2.2142 0.7909 1.5349 -11632.9805 -368.1780 -194.8195 81.4974 -29.5550 9.5418 7.0735 -13.2421 -0.2515 -2051.5592 -1974.8297 -90.2293 1.5743 -3.2677 -4.4518 0 -508.99489 5.314E-9 4.3E-6 2.0109635,-1.2320748,-0.7788887,2.0733648,-0.1569831,0.0597097 C01 [X(C13H24)] 0.0403118 -0.0094063 -0.0395776 @ 0.000001929 0.000014329 -0.000001553 -0.000001187 -0.000016446 0.000002441 -0.000001628 -0.000010965 0.000002687 -0.000001804 0.000012368 -0.000004189 0.000008951 0.000000383 0.000000095 0.000000228 -0.000010659 -0.000004474 -0.000011093 -0.000001050 0.000003925 0.000001498 0.000002442 0.000003013 0.000000554 -0.000000009 0.000000143 0.000014406 0.000010486 -0.000003804 -0.000006994 0.000007145 0.000001888 -0.000003198 -0.000001044 0.000004478 0.000000657 -0.000005274 -0.000007222 0.000001250 -0.000002093 -0.000000064 -0.000000900 -0.000002869 -0.000000234 -0.000000014 0.000002052 0.000001181 0.000000285 0.000000571 -0.000001346 0.000000869 0.000002275 0.000001094 -0.000001488 0.000000509 -0.000001004 0.000000299 -0.000002440 -0.000001085 -0.000000622 -0.000003900 -0.000000610 0.000000405 -0.000000057 -0.000001616 -0.000002430 0.000001139 -0.000001014 -0.000001243 -0.000002874 0.000002141 0.000002079 0.000003681 0.000002950 0.000004641 0.000002067 0.000000441 -0.000001096 0.000000263 -0.000000167 -0.000001328 -0.000004780 -0.000003993 0.000002463 -0.000000054 -0.000001738 -0.000003050 -0.000003486 0.000000429 -0.000002417 -0.000001254 0.000000111 -0.000001576 -0.000000687 0.000000261 0.000002424 0.000000522 -0.000003044 0.000003508 -0.000000229 0.000002726 -0.000000479 0.000000721 0.000002346 -0.000002188 0.000005001 -0.000000713 -0.000001712 0.000004216 0.000005522 156.13909999999998 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000143686 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25063.inp" -scrdir="/scratch/" chk=000143686-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 000143686 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000022 0.095481 0.027814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.282938e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 691.7736964155 178 408 178 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.545489 0.000000 1.545345 2.581986 0.000000 2.582469 1.545491 3.965328 0.000000 2.577716 3.961834 1.544190 5.160183 0.000000 3.966249 2.583083 5.165067 1.545862 6.508118 0.000000 3.960433 5.154859 2.572915 6.504547 1.554904 7.737923 0.000000 5.159156 3.961681 6.506611 2.576694 7.736864 1.544194 9.065324 0.000000 5.112577 6.448529 3.896871 7.694808 2.535709 9.018586 1.474916 10.271436 0.000000 7.522649 8.967418 6.498061 10.072629 5.009673 11.487547 4.186176 12.629249 2.711289 0.000000 8.567001 9.956307 7.442673 11.126086 6.032033 12.498593 5.013863 13.687474 3.622871 1.555587 0.000000 6.178192 7.578557 5.066975 8.752484 3.619693 10.126746 2.710715 11.324336 1.235841 1.475469 2.537154 0.000000 9.946163 11.376601 8.891236 12.488543 7.435248 13.898050 6.497671 15.037778 5.065256 2.566679 1.542973 3.893087 0.000000 1.110098 2.180205 2.179886 2.813863 2.802792 4.255045 4.252298 5.279949 5.239362 7.476379 8.669459 6.209487 9.972998 0.000000 1.110025 2.180221 2.179961 2.808537 2.808116 4.253075 4.250697 5.273159 5.245155 7.488203 8.471671 6.219486 9.811345 1.775611 0.000000 2.180553 1.110375 2.808553 2.179693 4.251017 2.812173 5.267640 4.249447 6.621478 9.202314 10.046502 7.785903 11.509272 3.095930 2.538110 0.000000 2.180438 1.110283 2.813266 2.180230 4.250582 2.810338 5.274055 4.251453 6.620975 9.195619 10.217477 7.781379 11.650544 2.533673 3.095802 1.776113 0.000000 2.179763 2.812669 1.110495 4.252398 2.181040 5.284414 2.794259 6.685416 4.176774 6.816717 7.560951 5.371050 9.057978 3.095264 2.532695 2.581940 3.141836 0.000000 2.180114 2.807893 1.110414 4.252915 2.180678 5.280918 2.801450 6.686865 4.175869 6.811229 7.788780 5.366510 9.240127 2.537477 3.095509 3.126149 2.581943 1.776740 0.000000 2.813356 2.181005 4.253349 1.110275 5.280322 2.179668 6.685422 2.800537 7.784298 10.048423 11.053471 8.782836 12.382431 3.141478 2.582422 2.534705 3.096299 4.442093 4.787483 0.000000 2.811047 2.181043 4.255296 1.110347 5.277811 2.179751 6.688981 2.805011 7.781807 10.039580 11.206657 8.776415 12.511151 2.585643 3.129196 3.096007 2.537592 4.788787 4.450873 1.775859 0.000000 2.823545 4.262606 2.185672 5.296401 1.107492 6.702163 2.182472 7.834288 2.770612 4.930641 6.166610 3.662284 7.461835 2.593287 3.152304 4.796191 4.450429 3.099814 2.536669 5.481486 5.178926 0.000000 2.815499 4.260825 2.185811 5.287835 1.107482 6.698616 2.183170 7.824825 2.779621 4.942293 5.882515 3.674557 7.240022 3.130977 2.590276 4.458174 4.794251 2.544117 3.099679 5.172695 5.462312 1.775692 0.000000 4.252060 2.811080 5.283487 2.178380 6.685979 1.109263 7.816694 2.182397 9.140985 11.664175 12.705798 10.277354 14.121022 4.443093 4.785394 3.136998 2.581610 5.467006 5.163547 3.093503 2.531965 6.820363 7.048015 0.000000 4.251160 2.807433 5.278022 2.178394 6.684864 1.109339 7.809670 2.181491 9.139663 11.669043 12.567864 10.279756 14.004371 4.786379 4.445965 2.579568 3.127609 5.161502 5.451657 2.535043 3.093623 7.050296 6.823722 1.774642 0.000000 4.236620 5.263274 2.795876 6.670073 2.183918 7.805681 1.109441 9.180497 2.120036 4.674999 5.199171 3.254922 6.734013 4.775821 4.426856 5.139524 5.448994 2.557609 3.125709 6.791429 7.027500 3.093917 2.531080 7.931825 7.719078 0.000000 4.234500 5.253427 2.785486 6.667517 2.183481 7.797183 1.109480 9.178447 2.121391 4.679023 5.532919 3.256450 6.987296 4.437432 4.772468 5.422223 5.136059 3.097887 2.554194 7.021660 6.802138 2.537876 3.094073 7.717616 7.907204 1.773613 0.000000 6.099534 4.781814 7.361921 3.540382 8.668036 2.205013 9.934327 1.105685 11.192451 13.610924 14.643255 12.277625 16.019409 6.268871 6.264248 4.939052 4.939481 7.465461 7.464476 3.818057 3.820886 8.803050 8.796690 2.530500 2.530369 9.997935 9.992243 0.000000 5.317752 4.285709 6.726106 2.843262 7.856981 2.198461 9.238501 1.106547 10.378112 12.645528 13.795131 11.384924 15.099122 5.204301 5.491289 4.815152 4.477648 7.074960 6.851448 3.160868 2.618666 7.797572 7.985316 2.549550 3.108213 9.481707 9.315374 1.787366 0.000000 5.316753 4.282507 6.721029 2.843351 7.855627 2.197720 9.231780 1.106499 10.376451 12.649905 13.667100 11.386792 14.989258 5.502197 5.196430 4.468573 4.814014 6.839105 7.071425 2.614014 3.168835 8.000574 7.786705 3.108270 2.546421 9.302393 9.473050 1.787438 1.785679 0.000000 7.568177 9.072061 6.731571 10.046908 5.194094 11.517278 4.674594 12.560297 3.256282 1.109461 2.183226 2.121394 2.784148 7.455027 7.412164 9.358822 9.394620 7.110045 7.162999 9.931972 9.962536 5.023077 4.948100 11.770221 11.742277 5.209451 5.297447 13.580724 12.535969 12.509720 0.000000 8.019258 9.446653 6.986656 10.556022 5.528618 11.959724 4.678927 13.104392 3.256747 1.109400 2.183090 2.122633 2.778786 7.861914 8.100236 9.762381 9.568563 7.407212 7.153108 10.619547 10.438990 5.286288 5.629374 12.053624 12.207452 5.297729 4.948584 14.080294 13.052876 13.195777 1.773658 0.000000 8.734058 10.041038 7.475720 11.308599 6.170990 12.613992 4.938989 13.880227 3.667572 2.181506 1.106510 2.772776 2.187105 8.891210 8.744938 10.080248 10.212004 7.527759 7.703069 11.317133 11.432639 6.378287 6.174012 12.749104 12.642022 5.033196 5.294500 14.792788 14.022817 13.924368 3.092063 2.534348 0.000000 8.328621 9.696776 7.245502 10.841603 5.880107 12.202429 4.942869 13.374361 3.674194 2.181879 1.106480 2.777009 2.187192 8.539419 8.118294 9.697934 10.056612 7.244052 7.719854 10.681064 11.005314 6.167456 5.566557 12.488735 12.201097 4.949480 5.629619 14.324992 13.549049 13.282445 2.530657 3.092175 1.774681 0.000000 10.348055 11.777459 9.273389 12.902588 7.815776 14.310399 6.843747 15.459844 5.398311 2.830879 2.198802 4.207015 1.106523 10.288802 10.307524 11.978898 11.966045 9.526369 9.513304 12.871427 12.856801 7.726170 7.747271 14.463648 14.473780 7.194411 7.187634 16.440071 15.464333 15.473702 3.147459 2.587171 2.551591 3.112164 0.000000 10.005121 11.482753 9.087062 12.491704 7.585967 13.945825 6.846275 15.003377 5.402373 2.829908 2.199063 4.209106 1.106596 9.983204 9.777112 11.656497 11.832184 9.302149 9.526480 12.311269 12.474678 7.550767 7.268462 14.232420 14.087225 7.135870 7.439294 16.016822 15.032066 14.893907 2.591773 3.137333 3.112347 2.553284 1.786914 0.000000 10.719262 12.113108 9.615386 13.259988 8.208659 14.640687 7.191360 15.807515 5.820374 3.533138 2.199570 4.725156 1.105075 10.826016 10.557211 12.165339 12.402889 9.678701 9.978129 13.129824 13.347692 8.337893 7.983148 14.879519 14.681495 7.286443 7.687667 16.771322 15.923345 15.737059 3.801291 3.797993 2.537399 2.536276 1.786429 1.786432 0.000000 C13H24 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:8,13,6,11,4,10,2,12,1,9,3,7,5/CRV:8.2,10.2/rA:37CCCCCCCCC2CCC2CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s7;;s10;s9s10;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.3046101 0.1219001 0.1202535 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= 8001 NPrTT= 39126 LenC2= 6254 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.17D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 164 164 164 165 165 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -508.631507995012 -508.758338098300 -0.126830103288 -508.992401412711 -0.234063314412 -508.992839839370 -0.000438426659 -508.994136545084 -0.001296705714 -508.994601892630 -0.000465347546 -508.994610726748 -0.000008834118 -508.994887012103 -0.000276285356 -508.994887163867 -0.000000151764 -508.994887169293 -0.000000005426 -508.994887181075 -0.000000011782 -508.994887184172 -0.000000003097 -508.994887184296 -0.000000000125 -508.994887184305 -0.000000000009 -508.994887184 14 5.059564066340e+02 -2.562351406981e+03 8.556264167475e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 402653184 MDV= 275630723 LenX= 275630723 LenY= 275598598 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784743. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.48D-15 1.00D-09 XBig12= 1.82D+02 6.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.48D-15 1.00D-09 XBig12= 1.09D+02 3.80D+00. 111 vectors produced by pass 2 Test12= 6.48D-15 1.00D-09 XBig12= 3.02D-01 5.60D-02. 109 vectors produced by pass 3 Test12= 6.48D-15 1.00D-09 XBig12= 3.95D-05 8.24D-04. 36 vectors produced by pass 4 Test12= 6.48D-15 1.00D-09 XBig12= 3.43D-09 6.62D-06. 3 vectors produced by pass 5 Test12= 6.48D-15 1.00D-09 XBig12= 1.20D-13 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 481 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.225 -10.260 118.451 -1.713 2.014 109.191 259.465 -29.665 197.402 -7.483 3.609 185.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1216.200S 2017-07-19T08:47:00.000+02:00 -9.91033 -9.91004 -9.89292 -9.88972 -9.88888 -9.88730 -9.88679 -9.88519 -9.88466 -9.88355 -9.88273 -9.88215 -9.87689 -0.73172 -0.72123 -0.71198 -0.68478 -0.65767 -0.63502 -0.60369 -0.57437 -0.53317 -0.52700 -0.51095 -0.50690 -0.43087 -0.42653 -0.41205 -0.40891 -0.39784 -0.38152 -0.37168 -0.36968 -0.36316 -0.34839 -0.34517 -0.34025 -0.32048 -0.31336 -0.31146 -0.30884 -0.29945 -0.28725 -0.28669 -0.28603 -0.27567 -0.27364 -0.26950 -0.26185 -0.20672 -0.20597 0.03011 0.03614 0.08330 0.08539 0.09163 0.09881 0.10295 0.10633 0.11965 0.12594 0.12866 0.14058 0.14241 0.14905 0.15463 0.16247 0.16388 0.16720 0.17307 0.17549 0.17932 0.18060 0.18139 0.18586 0.19401 0.19827 0.20734 0.20889 0.21544 0.22005 0.22480 0.23073 0.23788 0.23993 0.24392 0.25081 0.25868 0.26183 0.27101 0.27755 0.28136 0.28467 0.28886 0.29355 0.30736 0.30829 0.31075 0.31733 0.32346 0.32724 0.34005 0.34541 0.36050 0.37108 0.37821 0.37976 0.40000 0.41739 0.42012 0.42514 0.45048 0.45815 0.47474 0.49101 0.49632 0.50008 0.51024 0.51243 0.53798 0.54134 0.54943 0.58249 0.62023 0.64952 0.66665 0.77001 0.80330 0.84440 0.86708 0.88003 0.89905 0.91761 0.93558 0.95289 0.96934 0.97914 0.98092 0.98510 1.01238 1.01487 1.02144 1.03855 1.04527 1.06335 1.08659 1.09494 1.10456 1.11143 1.11493 1.12713 1.14579 1.16342 1.16704 1.16926 1.18340 1.20052 1.22301 1.26296 1.26878 1.28944 1.33770 1.38073 1.42656 1.53627 22.40336 22.50494 22.54418 22.56420 22.59930 22.62549 22.64323 22.65440 22.66824 22.67982 22.68671 22.69691 22.86724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H H -0.381845 -0.371693 -0.368798 -0.352487 -0.372972 -0.356628 -0.470339 -0.696299 -0.047476 -0.440769 -0.348868 -0.044911 -0.688693 0.193893 0.193797 0.189163 0.189475 0.191495 0.192015 0.187824 0.188009 0.211742 0.210613 0.194904 0.194631 0.228655 0.228342 0.215061 0.209799 0.209736 0.223273 0.223331 0.212236 0.211362 0.209770 0.209466 0.223191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.005844 0.006945 0.014711 0.023345 0.049382 0.032907 -0.013342 -0.061703 -0.047476 0.005835 0.074730 -0.044911 -0.046267 0.00000 -4.01950489e-02 -8.29869031e-03 3.99387305e-02 2.05224561e+02 -1.02596890e+01 1.18451420e+02 -1.71278155e+00 2.01433862e+00 1.09190603e+02 -6.9768 -0.0008 0.0007 0.0012 6.1687 14.6039 19.1410 30.9216 40.3121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4453 30.6176 36.5627 49.4062 69.2165 82.1155 91.0301 102.7968 113.8841 140.5541 149.8335 171.7691 215.2569 228.4047 231.8770 250.0030 304.8783 309.7031 348.8597 424.8702 437.9449 475.5135 515.8878 719.7071 724.9997 736.4732 741.7974 779.3584 783.2290 850.2728 860.0746 885.3717 890.0922 928.5241 982.0153 1003.5193 1010.4221 1040.2607 1047.7754 1056.9565 1077.8748 1080.3725 1092.6279 1095.6306 1108.3366 1119.5546 1163.8336 1186.1584 1213.8969 1221.6712 1226.7168 1254.8170 1257.8660 1276.8995 1278.5133 1282.1469 1283.5204 1291.3846 1292.6254 1295.1349 1324.0631 1340.0048 1345.3567 1355.3981 1355.6804 1390.4150 1390.7060 1456.4180 1459.2366 1461.2433 1462.3282 1465.8574 1471.2806 1473.3183 1477.0885 1478.3013 1478.6685 1484.6166 1484.8158 1488.8037 2276.3217 2949.3759 2950.9840 2953.4009 2958.5727 2959.3414 2960.9340 2968.2597 2971.6301 2973.2813 2984.2655 2985.1781 2990.9145 2995.3017 3000.1721 3002.4165 3004.3231 3021.1279 3036.8551 3044.6937 3053.5614 3068.0070 3070.5971 3074.8257 3075.7125 2.6695 2.7370 2.2459 2.5869 2.6027 1.8891 2.8320 2.7246 2.4867 2.0229 2.0285 3.5267 2.4575 1.2268 1.1268 3.2093 3.1790 3.1231 3.6746 4.0053 3.2593 4.8920 3.9277 1.0604 1.0784 1.1037 1.1240 3.3333 1.2175 1.2397 1.2277 2.0063 1.8995 1.2295 4.8277 1.1456 4.2110 3.1433 3.0305 2.9437 2.3647 2.1865 1.7014 1.6314 1.3748 2.6084 2.7570 1.7513 1.2739 1.4175 1.3076 1.3093 1.2609 1.3376 1.0679 1.1197 1.0820 1.1013 1.3427 1.1086 1.4092 1.5023 1.5257 1.6297 1.6552 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