Gaussian 09 GINC-KIMIK2023 CBGUSER 000216869 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 1 1 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11737.inp" -scrdir="/scratch/" chk=000216869.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216869 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 16 14 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 15.9949146 14.0030740 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 2 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 11 3 4 5 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 12 32 33 34 35 36 1.4256 1.4663 1.5328 1.5413 1.5391 1.5402 1.5407 1.1184 1.1178 1.5158 1.1157 1.1286 1.5177 1.1165 1.1167 1.5174 1.1146 1.1223 1.1093 1.1083 1.1059 1.0992 1.0983 1.1057 1.0994 1.0992 1.106 1.0994 1.0985 1.5132 1.1052 1.1016 1.1006 1.0955 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 2 2 2 10 10 19 1 1 1 3 3 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 12 12 32 11 11 11 34 34 35 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 115.4517 109.6701 108.4761 110.0417 109.5338 108.0498 111.0593 115.2437 109.0876 108.0815 108.4747 109.349 106.2336 114.1538 108.3924 107.0318 110.2804 109.9162 106.7582 113.6512 108.3254 108.4348 110.1702 109.7893 106.1808 113.6381 108.6128 107.8184 110.1482 109.5079 106.8705 110.9527 103.7244 112.1825 112.5268 109.5119 107.8309 109.7979 113.4241 113.7434 105.7141 105.4966 108.0697 110.0537 113.5114 113.5287 105.8477 105.6184 107.7101 109.8443 113.5324 113.7302 105.6116 105.6955 107.8316 103.5035 107.9901 108.7826 112.4578 113.3242 110.3768 111.1347 112.9207 111.1927 107.4047 106.7359 107.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 32 32 32 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 11 7 7 7 11 11 11 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 21 22 12 32 33 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 -100.4914 138.4564 22.3537 -179.0686 -59.6597 60.1499 76.5459 -161.186 -46.0882 -163.8621 -41.5941 73.5038 -42.1823 80.0858 -164.8164 64.3946 -172.2771 -57.4645 -54.5473 68.781 -176.4064 -175.6537 -52.3254 62.4872 65.6371 -171.5708 -56.7465 -174.6857 -51.8935 62.9308 -55.417 67.3751 -177.8006 -173.7868 -50.8201 64.6414 66.4955 -170.5378 -55.0763 -53.6581 69.3087 -175.2299 -49.6792 66.0333 -174.0545 -172.2753 -56.5628 63.3494 72.2755 -172.0121 -52.0999 -171.9349 -53.9225 70.1236 65.7644 -176.2232 -52.1771 -51.6761 66.3363 -169.6176 -174.9579 -56.5444 66.9082 63.2697 -178.3167 -54.8641 -53.3253 65.0883 -171.4591 -174.476 -56.4923 67.3068 63.4036 -178.6127 -54.8135 -53.8503 64.1334 -172.0675 165.796 -73.431 47.0451 49.503 170.2759 -69.2479 -76.5491 44.2238 164.7 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 199 216 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= 7260 NPrTT= 35304 LenC2= 6993 LenP2D= 23433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.19D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00206 0.00289 0.00364 0.00392 0.00522 0.00551 0.00579 0.00639 0.00839 0.01180 0.03481 0.03656 0.03774 0.04183 0.04466 0.04714 0.04808 0.04867 0.05118 0.05139 0.05203 0.05294 0.05424 0.05471 0.05661 0.05748 0.05927 0.05941 0.06013 0.06102 0.06237 0.06560 0.06757 0.08845 0.08920 0.09081 0.09651 0.10974 0.11394 0.12073 0.12478 0.12601 0.12701 0.13532 0.14065 0.15034 0.15411 0.15755 0.15794 0.15946 0.16015 0.16026 0.16032 0.16073 0.16144 0.16223 0.16263 0.16886 0.19277 0.22098 0.23457 0.23977 0.24812 0.26655 0.26974 0.27622 0.28217 0.29096 0.30220 0.30511 0.30867 0.31062 0.31549 0.31710 0.31793 0.31924 0.32056 0.32124 0.32425 0.32601 0.32849 0.32898 0.33036 0.33054 0.33101 0.33173 0.33212 0.33472 0.33551 0.33662 0.33779 0.33873 0.33935 0.34044 0.34069 0.34139 0.34764 0.36603 0.38275 0.43106 0.44483 RFO step: Lambda=-2.65921324D-09. 1 2 0.00050165 0.00000018 0.00000014 0.00000000 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 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 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 2.75522 2.81516 2.92899 2.95763 2.93263 2.93093 2.89608 2.08332 2.08009 2.89729 2.08218 2.08133 2.89906 2.08405 2.08326 2.89949 2.08446 2.08334 2.09980 2.10225 2.08766 2.08397 2.08285 2.08713 2.08473 2.08234 2.08736 2.08266 2.08317 2.88148 2.09829 2.09679 2.08683 2.08478 2.08550 1.96851 1.92256 1.88947 1.91259 1.90525 1.88862 1.94551 2.03903 1.86670 1.85244 1.88673 1.92144 1.89267 2.02355 1.83879 1.82576 1.91890 1.93305 1.91889 2.02145 1.85098 1.84555 1.93370 1.92361 1.88141 2.01998 1.85428 1.83488 1.92852 1.92637 1.89364 1.91479 1.93318 1.93758 1.95686 1.85165 1.86798 1.86552 1.98026 1.98313 1.85544 1.86407 1.90678 1.87616 1.97960 1.97682 1.85929 1.86821 1.89669 1.87392 1.97668 1.98022 1.86100 1.86605 1.89875 1.88241 1.90153 1.89248 1.94580 1.94537 1.89513 1.91622 1.93608 1.94022 1.88574 1.88530 1.89874 -2.96604 1.14764 -0.92509 -3.11809 -1.00342 1.05619 1.37100 -2.79667 -0.77863 -2.83010 -0.71459 1.30345 -0.70489 1.41062 -2.85452 1.14653 -3.01083 -0.98763 -0.92591 1.19991 -3.06008 -3.04617 -0.92035 1.10285 1.22941 -2.90110 -0.90615 -2.96081 -0.80814 1.18681 -0.87543 1.27724 -3.01099 -3.02282 -0.87528 1.13016 1.16363 -2.97202 -0.96657 -0.93159 1.21595 -3.06179 -0.98270 1.17297 -3.07687 -3.08764 -0.93197 1.10138 1.13099 -2.99653 -0.96318 -3.11823 -1.07882 1.11331 1.08231 3.12173 -0.96933 -1.04189 0.99753 -3.09353 -3.11648 -1.06583 1.10664 1.05800 3.10866 -1.00205 -1.02283 1.02782 -3.08289 3.09522 -1.13835 1.03731 0.98729 3.03690 -1.07062 -1.10725 0.94237 3.11803 -3.12748 -1.04450 1.07067 1.06888 -3.13133 -1.01617 -1.05198 1.03100 -3.13702 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 0.00001 0.00000 0.00000 0.00009 0.00007 0.00007 0.00007 0.00006 0.00007 -0.00024 -0.00026 -0.00027 -0.00026 -0.00028 -0.00029 -0.00030 -0.00032 -0.00033 -0.00067 -0.00061 -0.00059 -0.00063 -0.00058 -0.00055 -0.00062 -0.00057 -0.00054 0.00005 0.00005 0.00005 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 -0.00012 -0.00011 -0.00011 -0.00020 -0.00019 -0.00019 -0.00018 -0.00017 -0.00017 0.00000 0.00001 0.00002 0.00005 0.00006 0.00006 0.00003 0.00003 0.00004 -0.00049 -0.00052 -0.00048 -0.00051 -0.00054 -0.00050 -0.00052 -0.00054 -0.00050 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 -0.00006 -0.00004 0.00019 0.00019 0.00019 0.00018 0.00018 0.00018 0.00021 0.00021 0.00022 -0.00018 -0.00016 -0.00017 -0.00019 -0.00017 -0.00018 -0.00017 -0.00015 -0.00016 2.75525 2.81514 2.92900 2.95762 2.93264 2.93092 2.89606 2.08332 2.08010 2.89728 2.08218 2.08133 2.89906 2.08404 2.08326 2.89949 2.08446 2.08333 2.09980 2.10224 2.08766 2.08396 2.08285 2.08713 2.08473 2.08235 2.08736 2.08266 2.08317 2.88149 2.09829 2.09679 2.08682 2.08478 2.08550 1.96852 1.92261 1.88943 1.91259 1.90523 1.88864 1.94550 2.03904 1.86665 1.85244 1.88674 1.92145 1.89268 2.02354 1.83878 1.82579 1.91896 1.93297 1.91891 2.02144 1.85097 1.84555 1.93371 1.92361 1.88142 2.02000 1.85428 1.83490 1.92851 1.92634 1.89363 1.91477 1.93318 1.93757 1.95688 1.85164 1.86797 1.86551 1.98017 1.98317 1.85546 1.86404 1.90684 1.87616 1.97960 1.97682 1.85928 1.86821 1.89670 1.87392 1.97667 1.98021 1.86100 1.86606 1.89875 1.88241 1.90155 1.89249 1.94578 1.94537 1.89512 1.91622 1.93609 1.94020 1.88575 1.88529 1.89874 -2.96595 1.14771 -0.92502 -3.11802 -1.00337 1.05625 1.37076 -2.79693 -0.77889 -2.83036 -0.71487 1.30317 -0.70519 1.41030 -2.85485 1.14587 -3.01144 -0.98822 -0.92654 1.19933 -3.06063 -3.04679 -0.92092 1.10231 1.22946 -2.90105 -0.90609 -2.96074 -0.80806 1.18690 -0.87535 1.27733 -3.01090 -3.02294 -0.87539 1.13005 1.16344 -2.97220 -0.96676 -0.93177 1.21578 -3.06196 -0.98270 1.17298 -3.07685 -3.08759 -0.93192 1.10144 1.13101 -2.99650 -0.96314 -3.11872 -1.07933 1.11284 1.08180 3.12119 -0.96983 -1.04240 0.99699 -3.09403 -3.11652 -1.06587 1.10661 1.05798 3.10862 -1.00207 -1.02288 1.02776 -3.08294 3.09541 -1.13816 1.03751 0.98747 3.03708 -1.07044 -1.10703 0.94258 3.11825 -3.12766 -1.04466 1.07050 1.06868 -3.13150 -1.01635 -1.05215 1.03084 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003193 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.125300e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 11 3 4 5 6 7 13 14 8 15 16 9 17 18 10 19 20 21 22 23 24 25 26 27 28 29 30 31 12 32 33 34 35 36 1.458 1.4897 1.55 1.5651 1.5519 1.551 1.5325 1.1024 1.1007 1.5332 1.1018 1.1014 1.5341 1.1028 1.1024 1.5343 1.103 1.1025 1.1112 1.1125 1.1047 1.1028 1.1022 1.1045 1.1032 1.1019 1.1046 1.1021 1.1024 1.5248 1.1104 1.1096 1.1043 1.1032 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 3 3 3 4 4 5 2 2 2 7 7 13 2 2 2 8 8 15 2 2 2 9 9 17 2 2 2 10 10 19 1 1 1 3 3 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 12 12 32 11 11 11 34 34 35 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 4 5 6 5 6 6 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 34 35 36 35 36 36 112.7871 110.1546 108.2587 109.5833 109.163 108.2098 111.4696 116.8276 106.9538 106.1369 108.1016 110.0903 108.4422 115.9411 105.355 104.6083 109.945 110.7554 109.9446 115.8205 106.0534 105.7424 110.7926 110.2145 107.7968 115.7361 106.2425 105.1307 110.496 110.3727 108.4976 109.7091 110.7633 111.0149 112.1198 106.0917 107.0271 106.8865 113.4603 113.6249 106.3086 106.8031 109.2506 107.4963 113.4227 113.2634 106.5293 107.0405 108.6723 107.3676 113.2552 113.458 106.6272 106.917 108.7901 107.8544 108.9495 108.4312 111.486 111.4613 108.583 109.7912 110.9291 111.1666 108.0447 108.0195 108.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 1 1 1 32 32 32 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 11 11 11 11 11 11 11 11 7 7 7 11 11 11 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 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 21 22 12 32 33 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 -169.9417 65.7549 -53.004 -178.6532 -57.4919 60.5151 78.5527 -160.2375 -44.612 -162.1529 -40.9431 74.6824 -40.3871 80.8226 -163.5518 65.6916 -172.5079 -56.5873 -53.0507 68.7498 -175.3295 -174.5327 -52.7322 63.1885 70.4401 -166.2208 -51.9183 -169.6422 -46.303 67.9995 -50.1586 73.1805 -172.517 -173.1948 -50.1501 64.7537 66.6713 -170.2841 -55.3803 -53.376 69.6687 -175.4275 -56.3046 67.2062 -176.2915 -176.9088 -53.398 63.1043 64.8007 -171.6885 -55.1862 -178.6616 -61.8117 63.7881 62.012 178.8618 -55.5384 -59.6956 57.1542 -177.246 -178.5613 -61.0674 63.406 60.6192 178.1131 -57.4135 -58.604 58.8899 -176.6367 177.3431 -65.2226 59.4337 56.5675 174.0017 -61.3419 -63.4405 53.9938 178.6501 -179.1912 -59.8453 61.3447 61.2421 -179.4121 -58.222 -60.2742 59.0717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935777 0.000000 2.444824 1.532832 0.000000 2.883980 1.541282 2.513085 0.000000 4.430690 1.539055 2.492691 2.516056 0.000000 3.149164 1.540205 2.517930 2.493762 2.538601 0.000000 1.425644 2.595707 1.540708 3.231770 3.892396 2.904026 0.000000 3.716670 2.566194 3.072440 1.515847 2.975130 3.880716 3.996884 0.000000 5.219229 2.558524 3.052035 3.893166 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13232 0.85944 0.93876 0.89931 1.09739 1.10594 1.23751 0.29031 0.29460 0.43317 1.15950 0.83078 0.83094 0.79260 0.99027 0.99813 0.99268 0.16821 0.15874 0.15482 1.17434 0.81408 0.73190 0.63638 0.83239 0.87402 0.91393 0.07385 0.15454 0.12584 1.17434 0.81406 0.73036 0.65160 0.95749 0.72039 0.93982 0.19168 0.03286 0.09342 1.17436 0.81415 0.73451 0.63658 0.80537 0.94071 0.87069 0.07643 0.10929 0.13940 1.17435 0.81415 0.73331 0.64580 0.94515 0.94093 0.73092 0.12532 0.16174 0.04142 1.17435 0.81417 0.74216 0.62849 0.89499 0.80135 0.91449 0.12142 0.07775 0.17365 1.17416 0.81436 0.72069 0.70951 0.93662 0.93033 0.87417 0.21410 0.22695 0.12457 1.17415 0.81435 0.72015 0.71491 0.92435 0.86932 0.94822 0.20212 0.11573 0.22780 1.17415 0.81435 0.71957 0.71957 0.88971 0.91779 0.93510 0.14362 0.18451 0.22875 1.17444 0.81420 0.75267 0.59574 0.74650 0.92084 0.91600 0.06486 0.11644 0.13148 1.17419 0.81435 0.72709 0.68107 0.93603 0.88367 0.91562 0.22709 0.13260 0.18884 0.50423 0.24420 0.50626 0.24193 0.50807 0.24520 0.49198 0.19259 0.50644 0.22440 0.50673 0.22555 0.50859 0.22794 0.50133 0.19967 0.51386 0.23260 0.50954 0.25209 0.50254 0.23003 0.51318 0.26457 0.51256 0.23571 0.50203 0.22610 0.51223 0.25721 0.51139 0.24039 0.50201 0.22700 0.51134 0.25021 0.51231 0.24521 0.51542 0.25216 0.52055 0.27926 0.50685 0.25368 0.51402 0.27074 0.50590 0.24460 -2.3943 1.1410 1.3601 2.9807 -51.0577 -64.3953 -67.7087 -2.4776 -0.0651 0.4717 9.9962 -3.3414 -6.6548 -2.4776 -0.0651 0.4717 15.0516 -3.9996 15.5721 3.8525 2.1153 4.2255 -12.5297 -1.3564 8.8996 -0.2554 -1766.2682 -675.0450 -628.7403 123.2679 77.7768 164.3781 -19.6686 133.0772 -19.2763 -421.4324 -407.6571 -219.4520 16.5705 33.5098 45.7223 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 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018179 0.000000 2.445721 1.549955 0.000000 2.990005 1.565111 2.554135 0.000000 4.507373 1.551882 2.513550 2.540176 0.000000 3.278146 1.550979 2.533653 2.524333 2.564330 0.000000 1.458000 2.625849 1.532539 3.311300 3.914105 2.930345 0.000000 3.806337 2.626710 3.168342 1.533179 3.025910 3.939090 4.120987 0.000000 5.364153 2.614527 3.167535 3.947545 1.534115 3.034447 4.433533 4.532358 0.000000 4.584484 2.612744 3.942179 3.133271 3.061367 1.534343 4.443724 4.518480 3.467818 0.000000 1.489719 4.470064 3.792347 4.399560 5.969310 4.480290 2.455097 5.161311 6.721855 5.727532 0.000000 2.436642 5.245002 4.872756 4.730538 6.763814 5.252689 3.764874 5.392675 7.720514 6.249283 1.524814 0.000000 3.384687 2.148089 1.102445 3.463891 2.548458 2.911018 2.148011 4.007637 2.649938 4.262971 4.590351 5.811831 0.000000 2.741470 2.135965 1.100737 2.607997 2.819949 3.444007 2.172376 2.650190 3.707502 4.727428 4.062075 4.997255 1.787396 0.000000 3.835226 2.139373 3.468167 1.101840 2.783537 2.624233 4.201582 2.171912 4.137758 2.639899 5.159096 5.333646 4.257416 3.648652 0.000000 2.149584 2.128888 2.682345 1.101394 3.454328 2.703255 2.893110 2.181867 4.725927 3.495862 3.435642 3.642765 3.732370 2.796202 1.804173 0.000000 5.092553 2.138019 3.436142 2.600726 1.102830 2.863488 4.734944 3.080049 2.184245 2.803643 6.555378 7.161811 3.615932 3.687997 2.406165 3.629140 0.000000 4.712334 2.133540 2.612565 2.779963 1.102416 3.477922 4.131728 2.684661 2.176602 4.101839 6.181177 6.962860 2.652927 2.481941 3.239186 3.709543 1.781781 0.000000 3.709079 2.139927 2.632832 3.457108 2.835000 1.103049 2.952870 4.744595 2.740504 2.180853 4.790628 5.794520 2.602838 3.685563 3.666832 3.630867 3.358150 3.746080 0.000000 2.560489 2.124519 2.738750 2.638934 3.474894 1.102455 2.573400 4.117936 4.069417 2.178843 3.580076 4.269082 3.347271 3.608596 2.842860 2.349372 3.777144 4.244827 1.789902 0.000000 2.123469 2.982345 2.205858 3.897990 4.225201 2.717296 1.111167 4.950037 4.454263 4.191648 2.773706 4.133267 2.476166 3.107840 4.601123 3.494462 5.011932 4.669319 2.455392 2.313833 0.000000 2.127593 3.529836 2.128698 4.198475 4.629218 3.984454 1.112463 4.732867 5.032617 5.512299 2.678095 4.092805 2.448369 2.423510 5.172770 3.794526 5.551297 4.652119 3.862193 3.676333 1.787794 0.000000 4.226632 3.538113 4.118816 2.134267 4.031135 4.657220 4.847054 1.104742 5.558619 5.073465 5.421230 5.339958 5.037618 3.597509 2.476941 2.473211 3.902756 3.747398 5.572646 4.673775 5.681483 5.463565 0.000000 3.564928 2.952636 2.918031 2.216536 3.428908 4.373332 3.792316 1.102791 4.802570 5.233014 4.841879 5.192853 3.741218 2.086541 3.115254 2.556454 3.781474 2.867955 5.026082 4.469634 4.771144 4.166540 1.766586 0.000000 4.770361 2.969543 3.664442 2.218083 2.774238 4.326261 4.867275 1.102196 4.245275 4.703526 6.177797 6.479597 4.280176 3.153349 2.536693 3.122861 2.649955 2.260742 5.056499 4.743710 5.633558 5.456245 1.771805 1.797911 0.000000 6.365173 3.530629 4.099762 4.678108 2.142931 4.053631 5.454682 5.021728 1.104462 4.254128 7.754562 8.719951 3.551919 4.454961 4.777337 5.571757 2.490768 2.468569 3.813972 5.111167 5.535489 5.985758 6.026966 5.318192 4.503231 0.000000 5.236641 2.936475 2.919065 4.399214 2.217216 3.398602 4.082794 4.928045 1.103190 4.178617 6.500106 7.656631 2.074419 3.477991 4.810761 5.029357 3.124585 2.559700 2.856282 4.296785 4.081372 4.478641 6.007671 4.961398 4.760020 1.769227 0.000000 5.601759 2.950853 3.690987 4.296844 2.214295 2.781309 4.713684 5.159300 1.101928 2.919221 6.879527 7.859199 3.231134 4.433499 4.298783 4.983680 2.556763 3.116040 2.342447 3.853253 4.492384 5.428201 6.111015 5.547758 4.956186 1.774087 1.791552 0.000000 5.057174 3.527758 4.670347 4.101971 4.048923 2.141524 4.909527 5.550545 4.189966 1.104585 5.999455 6.521005 4.914627 5.564609 3.627967 4.274201 3.855850 5.115478 2.458144 2.501607 4.425844 5.969464 6.062005 6.223314 5.795280 4.989292 4.797633 3.429219 0.000000 4.684078 2.962548 4.390837 2.896529 3.498694 2.214524 4.862267 4.232510 4.243527 1.102095 5.804426 6.061353 4.917221 5.010199 2.106610 3.219071 3.009571 4.412303 3.118186 2.529998 4.768457 5.959051 4.565685 5.086915 4.461544 4.942958 5.019740 3.848592 1.769576 0.000000 5.398051 2.922732 4.297207 3.593827 2.773756 2.217213 5.076007 4.762420 2.931694 1.102364 6.636758 7.229435 4.420432 5.020514 3.055742 4.209143 2.340451 3.843790 2.579677 3.120207 4.864463 6.077091 5.402771 5.510058 4.692423 3.509366 3.822102 2.297913 1.773121 1.792336 0.000000 2.127554 4.760359 4.146975 4.928707 6.257554 4.426096 2.687869 5.904941 6.813074 5.633022 1.110368 2.190491 4.787357 4.657149 5.576697 4.013561 6.850000 6.622374 4.572906 3.471320 2.538193 2.974225 6.236697 5.681442 6.867720 7.892734 6.560656 6.814131 5.707135 5.827491 6.578571 0.000000 2.120290 5.020754 4.041722 5.035865 6.422228 5.233091 2.703179 5.568036 7.117317 6.589153 1.109574 2.189577 4.728979 4.141278 5.918673 4.159160 7.122690 6.484816 5.422690 4.450317 3.161138 2.450332 5.874003 5.037807 6.561055 8.115114 6.751575 7.389330 6.912348 6.732219 7.423345 1.802586 0.000000 3.403676 6.294232 5.836030 5.832940 7.821502 6.213543 4.601059 6.476295 8.715628 7.202280 2.164444 1.104301 6.713537 5.971895 6.417044 4.744133 8.243079 8.023852 6.676925 5.190495 4.859410 4.779021 6.389726 6.228384 7.567518 9.735355 8.594080 8.821418 7.373993 7.031909 8.211117 2.535573 2.528540 0.000000 2.692241 5.325843 4.947567 4.584179 6.761599 5.620835 4.068933 4.943656 7.862720 6.604983 2.178060 1.103216 5.953985 4.832439 5.246395 3.544727 7.129615 6.807248 6.254013 4.747989 4.679206 4.320445 4.756484 4.661796 6.045386 8.792130 7.828595 8.130121 7.030992 6.324004 7.516739 3.109158 2.537582 1.786425 0.000000 2.708290 5.096154 5.045244 4.481800 6.620138 4.895079 4.067970 5.332719 7.602757 5.669577 2.181337 1.103599 6.011192 5.290880 4.874463 3.388722 6.873142 6.951623 5.548424 3.862684 4.292936 4.643024 5.209545 5.360699 6.389722 8.601623 7.677295 7.626328 5.868009 5.369432 6.701412 2.536850 3.110694 1.786449 1.794246 0.000000 1.2470148 0.4845937 0.4669418 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= 165 166 166 166 166 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 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 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 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 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 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= 7260 NPrTT= 35304 LenC2= 6941 LenP2D= 23032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.71D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.176826060307 -524.254700126812 -0.077874066505 -524.448396229500 -0.193696102688 -524.457924515228 -0.009528285728 -524.461894144559 -0.003969629331 -524.461936765183 -0.000042620624 -524.461949202577 -0.000012437394 -524.462058853846 -0.000109651268 -524.462059232849 -0.000000379004 -524.462059281625 -0.000000048776 -524.462059350225 -0.000000068599 -524.462059355087 -0.000000004863 -524.462059355308 -0.000000000221 -524.462059355308 0.000000000000 -524.462059355317 -0.000000000009 -524.462059355 15 5.218899990117e+02 -2.883246457882e+03 9.968840869584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.41987667e-01 4.48914565e-01 5.35089942e-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 8 7 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 0.004410419 -0.006407242 -0.010263845 0.002322564 0.000016819 -0.001261723 0.010129838 0.015971897 0.015970183 0.011478678 -0.018265513 -0.015647061 -0.009070360 -0.008475721 0.011564666 0.007313972 0.008808269 -0.015957580 -0.011255541 0.011550139 -0.006865016 0.001431274 -0.008708544 0.009866875 -0.009556468 0.009366692 0.001247129 -0.010276943 -0.004413384 -0.007397750 -0.001519839 -0.001062539 -0.008124812 0.013497001 -0.007871457 -0.003160638 0.002558762 -0.009546357 -0.004851838 -0.006351874 0.002045929 -0.008576384 0.002579641 0.007773811 0.006320690 -0.015540743 0.005699081 0.008748429 0.008118765 0.004538625 -0.000509588 0.002008650 0.002289064 -0.009859142 0.002090566 -0.006576595 0.003854856 -0.007415708 -0.000205386 0.010944493 -0.002016099 0.004638203 0.007334105 -0.002355409 0.001094806 0.002419468 -0.000573567 0.001045262 -0.003201707 0.002172621 0.000429626 0.001797139 -0.002853047 0.000127702 0.001678247 0.001604840 -0.002897361 0.000503761 0.000328959 0.001698088 0.001479929 -0.000419938 -0.000553346 -0.002952019 0.002767511 0.001919626 0.001100969 0.000616745 -0.001568100 -0.000940162 -0.002195165 0.001212799 0.002244802 0.003267762 -0.000671015 0.001764597 0.004523323 -0.001889068 0.005879864 0.002334578 -0.001419239 0.001742592 -0.004136423 -0.003533246 0.003177567 -0.000019346 0.003837678 -0.000071096 0.018265513 0.006650685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -524.477631407600 -524.477683402023 -0.000051994422 -524.477727987230 -0.000044585208 -524.477728112372 -0.000000125141 -524.477728425780 -0.000000313408 -524.477728458450 -0.000000032670 -524.477728471753 -0.000000013303 -524.477728471936 -0.000000000183 -524.477728471946 -0.000000000010 -524.477728471961 -0.000000000015 -524.477728472 10 5.216481883939e+02 -2.842869243238e+03 9.770241586723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 939524096 MDV= 838648481 LenX= 838648481 LenY= 838619816 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= 14196 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 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 -18.894930 -14.260105 -10.095832 -10.094248 -10.090998 -10.090149 -10.080082 -10.058282 -10.035863 -10.032637 -10.027053 -9.988618 -1.067304 -1.050875 -0.857429 -0.852502 -0.849061 -0.808345 -0.782727 -0.738255 -0.721468 -0.714739 -0.663291 -0.655795 -0.618351 -0.600477 -0.591771 -0.574739 -0.559305 -0.551959 -0.536609 -0.524588 -0.519083 -0.508679 -0.493656 -0.492015 -0.487234 -0.483740 -0.478613 -0.469715 -0.462486 -0.457942 -0.452689 -0.447442 -0.442209 -0.436193 -0.419200 -0.394895 -0.338548 -0.111349 -0.083943 -0.070963 -0.069178 -0.064211 -0.061627 -0.053856 -0.051706 -0.041035 -0.025787 -0.017771 -0.015329 -0.013000 -0.002595 0.004613 0.005574 0.014194 0.019603 0.022039 0.027525 0.034235 0.043315 0.045843 0.049108 0.058988 0.059679 0.064593 0.072021 0.076915 0.085759 0.087832 0.090933 0.093724 0.101258 0.109416 0.134400 0.136542 0.144715 0.158314 0.160262 0.165464 0.175317 0.183401 0.192880 0.196873 0.200426 0.203383 0.208055 0.215635 0.218159 0.233742 0.241186 0.264538 0.276314 0.295339 0.301769 0.315606 0.335479 0.339874 0.360556 0.371033 0.394275 0.419121 0.447993 0.470763 0.582435 0.587575 0.615032 0.631470 0.691397 0.739242 0.752011 0.762364 0.789511 0.793515 0.810032 0.823375 0.839465 0.842248 0.861377 0.887105 0.888726 0.902218 0.910278 0.929758 0.940387 0.960038 0.978497 0.980628 0.993447 0.999036 1.013525 1.015318 1.028392 1.049209 1.072810 1.097965 1.106214 1.122951 1.144731 1.163129 1.183446 1.207372 1.247072 1.289427 1.445343 1.650912 22.312228 22.374477 22.399591 22.418673 22.433764 22.472849 22.487369 22.503536 22.509963 22.527339 31.322498 41.399581 29.118220 22.050392 15.956408 15.957857 15.957708 15.958493 15.957190 15.960061 15.956139 15.956090 15.956251 15.956428 2.181837 2.045048 1.469551 1.413667 1.397500 1.498588 1.524213 1.351636 1.446902 1.456414 1.452274 1.448209 1.163949 1.155906 1.222655 1.149842 1.179195 1.126187 1.075019 1.126240 1.285462 1.176996 1.071261 1.175452 1.257141 1.197261 1.180126 1.137917 1.176810 1.292875 1.229131 1.202263 1.194123 1.371541 1.116639 2.012323 2.120703 2.057247 1.678340 1.542194 1.362090 1.695912 1.341111 1.230422 1.706556 1.257966 1.075981 1.212205 1.205751 1.511950 1.230019 1.091108 1.295816 1.155209 1.197389 1.184852 1.221232 1.423133 1.198165 1.028262 1.263790 1.282421 1.340671 1.275381 1.186162 1.295088 1.099555 1.281914 1.220803 1.215332 1.245788 1.419929 1.318712 1.392816 1.485043 1.425744 1.529529 1.496658 1.509657 1.622260 1.532798 1.688519 1.551697 1.466268 1.630939 1.854234 1.862618 1.613351 1.899827 1.952271 2.116571 2.074929 2.290279 2.206974 1.739913 2.069014 2.338168 1.886023 1.706240 1.689698 1.585728 1.655589 2.342532 2.367528 2.368128 2.471182 2.706249 2.836323 2.949607 3.056869 3.036167 2.917832 2.884357 3.103815 3.051544 3.059758 3.025795 2.880469 2.748948 2.598774 2.606636 2.665949 2.595061 2.623652 2.597183 2.606645 2.600104 2.632375 2.718162 2.656915 2.617859 2.707042 2.716405 2.672568 2.797303 2.794621 2.686731 2.674558 2.988029 2.851374 2.850051 2.908930 4.191631 5.026452 57.398211 57.400324 57.408776 57.409918 57.412120 57.383999 57.383569 57.381255 57.385295 57.383231 80.068544 105.847199 5.216481883939D+02 PT5553.500S 2017-11-21T21:12:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N 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 -0.288756 -0.076668 -0.331282 -0.306032 -0.301505 -0.313109 -0.342846 -0.725448 -0.711103 -0.727118 -0.233175 -0.680555 0.251568 0.251813 0.246731 0.315429 0.269156 0.267726 0.263469 0.298999 0.253549 0.238369 0.267428 0.222243 0.251730 0.271869 0.230559 0.248217 0.270988 0.238448 0.242480 0.232420 0.200187 0.239479 0.215241 0.249498 1.00000 -10.09015 -10.08008 -10.05828 -10.03586 -10.03264 -10.02705 -9.98862 -1.06730 -1.05087 -0.85743 -0.85250 -0.84906 -0.80835 -0.78273 -0.73825 -0.72147 -0.71474 -0.66329 -0.65579 -0.61835 -0.60048 -0.59177 -0.57474 -0.55930 -0.55196 -0.53661 -0.52459 -0.51908 -0.50868 -0.49366 -0.49202 -0.48723 -0.48374 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13238 0.85941 0.94005 0.92351 1.06530 1.06879 1.27708 0.28689 0.33063 0.42932 1.15955 0.83075 0.83096 0.80532 0.98132 0.99224 0.98527 0.18224 0.17534 0.16208 1.17435 0.81404 0.73430 0.65359 0.82342 0.89655 0.90414 0.05065 0.15571 0.14775 1.17438 0.81405 0.73667 0.64785 0.98460 0.68981 0.93555 0.19767 0.02645 0.09814 1.17438 0.81413 0.73750 0.63492 0.78097 0.93616 0.89545 0.07123 0.11245 0.15172 1.17437 0.81413 0.73633 0.64417 0.95696 0.94247 0.71536 0.12848 0.16791 0.02585 1.17438 0.81419 0.74159 0.62986 0.87491 0.79106 0.93261 0.08179 0.07116 0.16412 1.17418 0.81437 0.72177 0.71134 0.94025 0.92507 0.86529 0.20497 0.22269 0.12325 1.17418 0.81436 0.72072 0.71774 0.92182 0.86342 0.94547 0.20599 0.11682 0.21362 1.17418 0.81436 0.72022 0.72257 0.88435 0.92758 0.91966 0.14236 0.20297 0.20230 1.17446 0.81421 0.75022 0.59831 0.72125 0.93677 0.90994 0.05339 0.09652 0.15504 1.17421 0.81437 0.72605 0.68678 0.92773 0.86417 0.93211 0.20963 0.12555 0.20898 0.51099 0.23437 0.51133 0.22248 0.51457 0.24478 0.50324 0.18116 0.51264 0.22394 0.51315 0.22206 0.51416 0.22718 0.51057 0.20372 0.51363 0.26682 0.50866 0.25727 0.50275 0.23118 0.50981 0.25436 0.51094 0.24673 0.50278 0.22845 0.50954 0.26054 0.51013 0.24582 0.50308 0.23195 0.50944 0.24921 0.51033 0.24953 0.51475 0.27806 0.51413 0.26717 0.50510 0.25880 0.50785 0.25802 0.50848 0.26812 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 O N 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 -0.313341 -0.105075 -0.354503 -0.305160 -0.308905 -0.306023 -0.275675 -0.703192 -0.694132 -0.710540 -0.210111 -0.669583 0.254642 0.266195 0.240650 0.315600 0.263421 0.264781 0.258659 0.285708 0.219543 0.234069 0.266080 0.235832 0.242329 0.268769 0.229922 0.244052 0.264977 0.241355 0.240136 0.207183 0.218705 0.236101 0.234125 0.223403 1.00000 -1.01780587e+00 5.87874912e-01 2.29360570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5870 1.4942 0.5830 3.0439 -49.0494 -64.7752 -64.4408 -0.5289 -4.5238 0.0856 10.3724 -5.3534 -5.0190 -0.5289 -4.5238 0.0856 21.6591 -3.1292 4.6557 -0.7385 8.8485 -7.7981 -4.7352 0.4092 9.2041 0.0599 -1940.4763 -669.4658 -708.0031 104.7040 102.9973 145.1118 -12.2882 196.8200 -12.6812 -466.2075 -441.8277 -227.9196 19.2801 59.5090 42.2246 0 -524.4777285 3.607E-9 7.008E-6 7.7116367,-3.980137,-3.7314996,-0.3931946,-3.3633096,0.0636492 C01 [X(C10H24N1O1)] -0.9820415 0.5879987 0.2897074 @ 0.000007812 -0.000008789 -0.000002612 -0.000008141 -0.000000421 -0.000001511 0.000008308 0.000007017 -0.000002842 -0.000001914 -0.000000727 0.000006614 -0.000000936 0.000005560 -0.000001580 -0.000000819 -0.000006625 0.000000352 -0.000006053 0.000007926 0.000002672 -0.000001637 0.000012826 0.000015629 0.000002120 0.000008437 -0.000012816 0.000000328 -0.000005447 -0.000006030 -0.000004479 -0.000006438 0.000006727 0.000004154 -0.000011824 0.000008134 -0.000001250 0.000003310 -0.000011814 0.000000956 0.000004195 0.000001172 0.000001230 0.000002151 0.000005305 -0.000000652 0.000000596 0.000007382 0.000001282 0.000007196 -0.000001480 -0.000001076 0.000013041 -0.000003537 0.000001360 -0.000004258 -0.000009514 0.000000279 -0.000005064 -0.000002382 0.000004000 -0.000005425 -0.000005936 -0.000001676 -0.000000532 -0.000007619 -0.000008401 0.000007679 0.000013252 -0.000002537 0.000015730 0.000002033 -0.000005014 0.000011334 0.000008119 0.000000241 0.000010823 -0.000011913 0.000001280 0.000008748 -0.000014091 0.000002166 0.000003936 -0.000013630 0.000003943 -0.000012409 -0.000003266 0.000000791 -0.000008128 0.000004277 0.000001561 -0.000002675 -0.000005036 0.000006106 -0.000012301 -0.000001104 -0.000000375 -0.000006230 0.000001213 -0.000000844 -0.000013658 0.000009374 -0.000000768 -0.000006611 0.000014622 -0.000001346 -0.000012944 0.000011837 150.11309999999997 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000216869 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H24NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 1 1 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16303.inp" -scrdir="/scratch/" chk=000216869-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216869 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 16 14 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 15.9949146 14.0030740 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 2 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 (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| 0.000381 0.000091 0.101689 0.028847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.332772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.7191789489 168 384 168 49 49 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 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018179 0.000000 2.445721 1.549955 0.000000 2.990005 1.565111 2.554135 0.000000 4.507372 1.551881 2.513550 2.540176 0.000000 3.278146 1.550980 2.533654 2.524333 2.564330 0.000000 1.458000 2.625849 1.532539 3.311301 3.914105 2.930346 0.000000 3.806337 2.626709 3.168342 1.533179 3.025909 3.939091 4.120987 0.000000 5.364152 2.614527 3.167535 3.947545 1.534115 3.034447 4.433533 4.532357 0.000000 4.584484 2.612744 3.942180 3.133271 3.061367 1.534342 4.443724 4.518480 3.467818 0.000000 1.489719 4.470064 3.792347 4.399560 5.969310 4.480291 2.455097 5.161312 6.721855 5.727532 0.000000 2.436642 5.245002 4.872755 4.730538 6.763813 5.252689 3.764874 5.392675 7.720514 6.249282 1.524813 0.000000 3.384687 2.148090 1.102446 3.463891 2.548458 2.911019 2.148012 4.007637 2.649937 4.262971 4.590352 5.811831 0.000000 2.741470 2.135964 1.100737 2.607997 2.819948 3.444008 2.172376 2.650191 3.707501 4.727428 4.062076 4.997254 1.787396 0.000000 3.835226 2.139373 3.468167 1.101840 2.783537 2.624233 4.201582 2.171912 4.137758 2.639899 5.159096 5.333645 4.257417 3.648652 0.000000 2.149584 2.128887 2.682345 1.101395 3.454327 2.703255 2.893110 2.181868 4.725926 3.495862 3.435642 3.642764 3.732371 2.796202 1.804173 0.000000 5.092552 2.138019 3.436143 2.600726 1.102831 2.863487 4.734945 3.080049 2.184245 2.803643 6.555379 7.161811 3.615932 3.687998 2.406165 3.629140 0.000000 4.712333 2.133540 2.612565 2.779962 1.102417 3.477922 4.131728 2.684660 2.176602 4.101839 6.181177 6.962860 2.652926 2.481940 3.239186 3.709543 1.781782 0.000000 3.709079 2.139927 2.632832 3.457108 2.835000 1.103049 2.952870 4.744595 2.740504 2.180853 4.790628 5.794520 2.602838 3.685563 3.666833 3.630867 3.358150 3.746080 0.000000 2.560489 2.124519 2.738750 2.638934 3.474894 1.102456 2.573401 4.117937 4.069417 2.178843 3.580076 4.269082 3.347272 3.608596 2.842860 2.349372 3.777144 4.244828 1.789903 0.000000 2.123469 2.982345 2.205858 3.897990 4.225200 2.717296 1.111168 4.950038 4.454263 4.191647 2.773707 4.133267 2.476166 3.107840 4.601123 3.494462 5.011932 4.669319 2.455392 2.313833 0.000000 2.127593 3.529836 2.128698 4.198475 4.629218 3.984455 1.112463 4.732867 5.032617 5.512299 2.678095 4.092804 2.448370 2.423509 5.172770 3.794526 5.551298 4.652119 3.862193 3.676334 1.787794 0.000000 4.226632 3.538112 4.118815 2.134266 4.031135 4.657220 4.847054 1.104742 5.558618 5.073465 5.421230 5.339958 5.037618 3.597509 2.476941 2.473210 3.902757 3.747398 5.572645 4.673775 5.681483 5.463564 0.000000 3.564928 2.952636 2.918031 2.216535 3.428908 4.373332 3.792316 1.102791 4.802570 5.233014 4.841879 5.192853 3.741219 2.086541 3.115253 2.556454 3.781474 2.867954 5.026081 4.469634 4.771144 4.166539 1.766586 0.000000 4.770360 2.969542 3.664442 2.218083 2.774238 4.326261 4.867276 1.102196 4.245274 4.703526 6.177797 6.479597 4.280176 3.153349 2.536693 3.122861 2.649955 2.260742 5.056498 4.743710 5.633558 5.456245 1.771805 1.797911 0.000000 6.365172 3.530629 4.099762 4.678108 2.142931 4.053631 5.454682 5.021728 1.104462 4.254128 7.754562 8.719951 3.551918 4.454960 4.777337 5.571756 2.490767 2.468569 3.813972 5.111167 5.535488 5.985758 6.026965 5.318191 4.503230 0.000000 5.236641 2.936475 2.919066 4.399214 2.217217 3.398603 4.082794 4.928045 1.103190 4.178617 6.500106 7.656631 2.074419 3.477991 4.810761 5.029357 3.124585 2.559700 2.856282 4.296786 4.081373 4.478641 6.007670 4.961397 4.760020 1.769227 0.000000 5.601759 2.950853 3.690988 4.296845 2.214295 2.781309 4.713685 5.159300 1.101929 2.919222 6.879527 7.859198 3.231134 4.433499 4.298784 4.983681 2.556763 3.116041 2.342447 3.853254 4.492384 5.428202 6.111015 5.547758 4.956186 1.774087 1.791551 0.000000 5.057173 3.527758 4.670347 4.101971 4.048923 2.141523 4.909527 5.550545 4.189966 1.104585 5.999455 6.521004 4.914628 5.564609 3.627967 4.274200 3.855850 5.115479 2.458145 2.501607 4.425844 5.969464 6.062004 6.223313 5.795280 4.989293 4.797633 3.429220 0.000000 4.684077 2.962548 4.390837 2.896529 3.498694 2.214523 4.862267 4.232510 4.243527 1.102095 5.804426 6.061352 4.917221 5.010199 2.106611 3.219071 3.009571 4.412303 3.118186 2.529997 4.768457 5.959051 4.565685 5.086915 4.461544 4.942958 5.019739 3.848592 1.769576 0.000000 5.398051 2.922732 4.297207 3.593827 2.773756 2.217212 5.076007 4.762420 2.931693 1.102364 6.636758 7.229435 4.420432 5.020514 3.055742 4.209143 2.340450 3.843790 2.579677 3.120207 4.864463 6.077091 5.402771 5.510057 4.692422 3.509366 3.822102 2.297913 1.773122 1.792336 0.000000 2.127554 4.760359 4.146975 4.928708 6.257553 4.426096 2.687868 5.904942 6.813074 5.633021 1.110367 2.190490 4.787358 4.657149 5.576696 4.013561 6.850000 6.622374 4.572906 3.471320 2.538194 2.974225 6.236696 5.681442 6.867720 7.892734 6.560657 6.814131 5.707135 5.827490 6.578571 0.000000 2.120290 5.020754 4.041721 5.035865 6.422228 5.233091 2.703179 5.568036 7.117317 6.589153 1.109574 2.189577 4.728979 4.141278 5.918672 4.159160 7.122690 6.484815 5.422690 4.450317 3.161138 2.450331 5.874002 5.037807 6.561055 8.115114 6.751576 7.389331 6.912347 6.732219 7.423345 1.802586 0.000000 3.403677 6.294232 5.836030 5.832940 7.821502 6.213543 4.601059 6.476296 8.715628 7.202280 2.164444 1.104302 6.713539 5.971895 6.417044 4.744133 8.243079 8.023852 6.676925 5.190494 4.859410 4.779021 6.389726 6.228384 7.567518 9.735355 8.594080 8.821419 7.373993 7.031909 8.211117 2.535573 2.528540 0.000000 2.692241 5.325843 4.947566 4.584179 6.761598 5.620835 4.068933 4.943656 7.862719 6.604983 2.178060 1.103216 5.953986 4.832439 5.246395 3.544727 7.129615 6.807248 6.254013 4.747988 4.679206 4.320445 4.756484 4.661796 6.045386 8.792129 7.828595 8.130122 7.030992 6.324003 7.516739 3.109157 2.537581 1.786425 0.000000 2.708291 5.096154 5.045244 4.481800 6.620138 4.895079 4.067970 5.332719 7.602757 5.669577 2.181337 1.103599 6.011193 5.290880 4.874463 3.388722 6.873142 6.951623 5.548424 3.862684 4.292936 4.643024 5.209544 5.360699 6.389722 8.601623 7.677295 7.626328 5.868009 5.369432 6.701412 2.536850 3.110694 1.786449 1.794245 0.000000 C10H24NO(1+) 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 0 150.11309999999997 AuxInfo=1/0/N:8,9,10,12,4,5,6,11,3,7,2,1/E:(1,2,3)(5,6,7)/CRV:11.4/rA:36ON4CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s4;s5;s6;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2470147 0.4845937 0.4669418 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= 7260 NPrTT= 35304 LenC2= 6941 LenP2D= 23032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.71D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -524.195932910025 -524.267654854222 -0.071721944197 -524.460766871828 -0.193112017606 -524.473316779828 -0.012549908000 -524.477439139150 -0.004122359321 -524.477484636103 -0.000045496954 -524.477499950777 -0.000015314674 -524.477697383488 -0.000197432711 -524.477697890766 -0.000000507277 -524.477697914829 -0.000000024063 -524.477697995614 -0.000000080785 -524.477697997771 -0.000000002157 -524.477697998030 -0.000000000259 -524.477697998035 -0.000000000005 -524.477697998 14 5.216482304427e+02 -2.842869292562e+03 9.770241851724e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 939524096 MDV= 838648193 LenX= 838648193 LenY= 838619528 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= 14196 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193971. 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= 14196 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= 5.83D-15 1.00D-09 XBig12= 9.80D+01 1.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 5.52D+00 3.23D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 8.89D-03 9.09D-03. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 1.13D-06 8.55D-05. 37 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 2.66D-11 4.26D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 8.36D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.464 2.430 110.654 2.323 0.917 109.029 184.373 1.822 173.862 2.141 2.887 174.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.600S 2017-11-21T21:24:49.000+01:00 -18.89493 -14.26011 -10.09583 -10.09425 -10.09100 -10.09015 -10.08008 -10.05828 -10.03586 -10.03264 -10.02705 -9.98861 -1.06731 -1.05088 -0.85743 -0.85250 -0.84906 -0.80834 -0.78272 -0.73826 -0.72147 -0.71474 -0.66329 -0.65580 -0.61836 -0.60047 -0.59177 -0.57474 -0.55930 -0.55196 -0.53661 -0.52459 -0.51908 -0.50868 -0.49366 -0.49201 -0.48723 -0.48374 -0.47861 -0.46972 -0.46249 -0.45794 -0.45269 -0.44744 -0.44221 -0.43619 -0.41920 -0.39489 -0.33855 -0.11135 -0.08395 -0.07097 -0.06918 -0.06421 -0.06163 -0.05386 -0.05171 -0.04104 -0.02580 -0.01777 -0.01533 -0.01300 -0.00259 0.00461 0.00557 0.01419 0.01961 0.02204 0.02752 0.03424 0.04332 0.04584 0.04911 0.05899 0.05969 0.06460 0.07203 0.07691 0.08576 0.08783 0.09093 0.09373 0.10126 0.10941 0.13440 0.13653 0.14471 0.15833 0.16026 0.16546 0.17531 0.18340 0.19285 0.19690 0.20043 0.20339 0.20806 0.21563 0.21815 0.23376 0.24121 0.26454 0.27631 0.29533 0.30177 0.31560 0.33548 0.33988 0.36055 0.37103 0.39426 0.41910 0.44801 0.47076 0.58241 0.58759 0.61502 0.63151 0.69141 0.73924 0.75200 0.76236 0.78951 0.79352 0.81002 0.82338 0.83947 0.84226 0.86139 0.88711 0.88873 0.90222 0.91027 0.92975 0.94038 0.96004 0.97850 0.98063 0.99345 0.99904 1.01353 1.01532 1.02839 1.04921 1.07280 1.09796 1.10622 1.12296 1.14473 1.16313 1.18345 1.20738 1.24707 1.28943 1.44534 1.65092 22.31223 22.37448 22.39959 22.41867 22.43376 22.47285 22.48737 22.50353 22.50996 22.52734 31.32249 41.39958 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 O N 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 -0.313337 -0.105030 -0.354497 -0.305042 -0.309034 -0.306096 -0.275638 -0.703220 -0.694111 -0.710489 -0.210022 -0.669567 0.254615 0.266177 0.240633 0.315590 0.263483 0.264786 0.258658 0.285703 0.219562 0.234004 0.266070 0.235825 0.242319 0.268765 0.229920 0.244066 0.264974 0.241363 0.240132 0.207158 0.218688 0.236083 0.234110 0.223397 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.313337 -0.105030 0.166296 0.251181 0.219235 0.238266 0.177929 0.040994 0.048640 0.035980 0.215824 0.024022 1.00000 -1.10630439e+00 -2.65935717e-01 -3.15797095e-01 1.32463631e+02 2.43048359e+00 1.10653598e+02 2.32321944e+00 9.16636384e-01 1.09028500e+02 -20.7609 -10.1157 -0.0001 0.0006 0.0007 0.5765 22.9409 49.5970 76.3577 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 19.8533 48.9151 76.3390 96.0921 101.3879 116.8255 160.0738 164.0293 216.9058 219.6965 234.5192 242.3151 256.2471 270.4645 306.9466 316.9081 342.3321 366.7129 402.9881 411.8401 449.2231 507.6228 562.0991 639.0180 762.1275 782.4545 785.7129 811.5580 815.1492 847.4361 869.8632 876.0614 927.8545 992.7014 1011.5080 1020.9462 1034.8760 1037.3478 1064.6785 1073.8194 1087.3724 1111.1247 1114.8884 1125.5496 1139.5377 1158.5627 1169.6486 1185.9939 1225.0846 1257.6085 1279.6040 1290.6363 1300.1893 1335.3096 1347.6614 1357.2953 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