Gaussian 09 GINC-KIMIK2073 CBGUSER 000228141 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23132.inp" -scrdir="/scratch/" chk=000228141.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228141 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 6 12 12 4 5 6 14 7 8 15 9 16 17 10 18 9 19 20 11 21 22 23 24 11 25 26 27 28 13 29 30 31 1.477 1.3727 1.2095 1.554 1.5423 1.533 1.12 1.5479 1.5397 1.1108 1.5421 1.1007 1.1038 1.5283 1.1139 1.543 1.1007 1.1035 1.5323 1.1056 1.1086 1.1023 1.1023 1.5322 1.1084 1.1056 1.1066 1.1071 1.4904 1.101 1.1009 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 16 1 1 1 3 3 10 4 4 4 9 9 19 4 4 4 11 11 21 5 5 5 7 7 23 6 6 6 11 11 25 8 8 8 10 10 27 1 1 2 12 12 12 29 29 30 1 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 13 13 13 13 13 13 12 5 6 14 6 14 14 7 8 15 8 15 15 9 16 17 16 17 17 3 10 18 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 2 13 13 29 30 31 30 31 31 118.12 104.8557 112.8905 108.3328 115.2188 108.0751 107.2267 103.2 113.2377 109.8364 110.5458 110.8639 109.0687 105.813 111.1936 110.6358 111.9277 111.0661 106.2887 108.8451 102.9147 107.3107 115.2062 110.3774 111.6182 106.4531 112.0514 110.1345 111.6308 110.488 106.1392 112.4372 109.5082 109.4377 110.0118 109.2052 106.0363 107.0882 111.06 110.7073 110.7312 110.9497 106.3575 109.1798 109.8675 110.2023 110.7345 111.1375 105.6786 110.6008 109.9415 110.2919 109.7848 110.2129 105.905 122.0899 109.235 128.674 111.4426 111.4063 110.8913 106.5613 108.1667 108.1894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 6 6 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 6 6 6 12 12 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 3 10 18 2 13 7 8 15 7 8 15 7 8 15 9 16 17 9 16 17 9 16 17 1 10 18 1 10 18 1 10 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 7 23 24 7 23 24 7 23 24 11 25 26 11 25 26 11 25 26 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 8 27 28 8 27 28 8 27 28 29 30 31 29 30 31 -80.4822 156.8383 38.9739 -0.9107 179.4393 35.9068 -83.6322 154.1685 162.0983 42.5593 -79.64 -79.3102 161.1508 38.9515 -28.9062 -150.6482 91.4817 -153.6385 84.6195 -33.2506 86.4901 -35.252 -153.122 -161.3519 -46.4122 81.1207 -40.9227 74.017 -158.4502 79.4143 -165.6459 -38.1131 -29.4197 -151.7179 90.3811 91.9589 -30.3394 -148.2403 -146.9616 90.7401 -27.1608 -49.2942 -171.9154 72.248 -164.5286 72.8502 -42.9864 73.3321 -49.2891 -165.1258 10.4995 -110.5123 131.5707 131.7683 10.7564 -107.1605 -109.6073 129.3809 11.4639 172.9497 51.3313 -64.7183 54.6424 -66.976 176.9744 -72.2634 166.1181 50.0686 11.987 133.2068 -108.9307 134.5507 -104.2295 13.6329 -107.5842 13.6356 131.498 58.2836 179.6865 -63.8925 -179.3795 -57.9765 58.4444 -63.3911 58.0119 174.4329 -59.4437 179.0607 62.7786 61.6484 -59.8472 -176.1293 178.7878 57.2922 -58.9899 58.7375 -60.1372 179.298 -120.8826 120.2427 -0.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6256 LenP2D= 21456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00486 0.00527 0.00587 0.00650 0.00863 0.01390 0.02041 0.02056 0.02375 0.02476 0.03658 0.03850 0.04069 0.04221 0.04274 0.04433 0.04544 0.04786 0.04817 0.04895 0.04920 0.05137 0.05302 0.05440 0.05528 0.05822 0.06044 0.06400 0.06955 0.07032 0.07170 0.07207 0.07488 0.07548 0.07658 0.07823 0.08025 0.08089 0.08264 0.09218 0.09944 0.11122 0.12081 0.12813 0.15227 0.15764 0.16036 0.16639 0.16862 0.19240 0.19970 0.23678 0.24348 0.25132 0.25619 0.26060 0.26453 0.27371 0.27535 0.28000 0.28183 0.28722 0.29272 0.30531 0.31688 0.32234 0.32544 0.32770 0.32832 0.32924 0.33005 0.33067 0.33080 0.33285 0.33358 0.33401 0.33440 0.33493 0.33580 0.33608 0.33616 0.33654 0.34219 0.35593 0.49894 0.90056 RFO step: Lambda=-1.42855231D-08. 1 2 0.00055908 0.00000028 0.00000046 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.84861 2.63787 2.36907 2.95388 2.94439 2.91301 2.09330 2.93216 2.93044 2.09493 2.96148 2.08545 2.08804 2.89771 2.09432 2.95160 2.08993 2.09161 2.92177 2.09277 2.09565 2.08728 2.08879 2.92610 2.09182 2.08921 2.09112 2.09742 2.86335 2.08555 2.08644 2.07764 2.04252 1.81901 1.96088 1.87947 2.02927 1.89163 1.87789 1.77684 1.95612 1.92953 1.95961 1.94584 1.89479 1.84289 1.93896 1.93641 1.95517 1.93297 1.85909 1.92404 1.85445 1.86706 1.99271 1.89723 1.92426 1.83164 1.96069 1.91237 1.96354 1.92236 1.87346 1.95687 1.90562 1.91249 1.92516 1.90048 1.86072 1.84966 1.95091 1.92923 1.94005 1.93284 1.86252 1.91595 1.91750 1.90743 1.91620 1.93737 1.86886 1.93261 1.92665 1.91308 1.91508 1.91230 1.86282 2.15752 1.92549 2.20016 1.92324 1.92050 1.91567 1.87136 1.91742 1.91521 -1.43001 2.68546 0.62995 -0.01332 3.13256 0.71387 -1.38364 2.78309 2.92550 0.82799 -1.28846 -1.29288 2.89279 0.77634 -0.47766 -2.60104 1.61754 -2.64593 1.51388 -0.55073 1.52050 -0.60288 -2.66749 -2.96205 -0.87635 1.27984 -0.86864 1.21705 -2.90994 1.25540 -2.94209 -0.78589 -0.67873 -2.81753 1.38495 1.41634 -0.72247 -2.80317 -2.73627 1.40812 -0.67259 -0.90489 -3.04376 1.20746 -2.89239 1.25193 -0.78004 1.23144 -0.90742 -2.93939 0.05630 -2.05980 2.15147 2.16917 0.05307 -2.01884 -2.04116 2.12593 0.05402 3.08698 0.97814 -1.06756 0.96250 -1.14634 3.09114 -1.17904 2.99530 0.94960 0.38991 2.51300 -1.70291 2.52687 -1.63322 0.43405 -1.66700 0.45609 2.52336 1.00341 3.12772 -1.10839 3.13115 -1.02772 1.01935 -1.11585 1.00846 3.05554 -1.01046 -3.14155 1.10180 1.09917 -1.03192 -3.07176 -3.12114 1.03095 -1.00888 0.99704 -1.06296 3.11088 -2.14014 2.08305 -0.02630 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 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0.00010 -0.00005 0.00008 -0.00004 0.00000 0.00008 -0.00004 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00005 0.00004 -0.00009 0.00003 0.00000 0.00010 -0.00008 0.00086 0.00090 0.00095 -0.00026 -0.00028 0.00011 0.00014 0.00009 0.00007 0.00011 0.00005 0.00012 0.00016 0.00010 0.00053 0.00051 0.00049 0.00054 0.00053 0.00051 0.00053 0.00052 0.00050 0.00008 0.00004 -0.00007 0.00007 0.00003 -0.00008 0.00005 0.00001 -0.00010 -0.00072 -0.00074 -0.00083 -0.00072 -0.00075 -0.00083 -0.00074 -0.00077 -0.00085 -0.00010 -0.00008 -0.00015 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00004 -0.00096 -0.00106 -0.00109 -0.00097 -0.00107 -0.00110 -0.00097 -0.00107 -0.00109 0.00006 0.00005 0.00010 -0.00006 -0.00007 -0.00001 0.00007 0.00006 0.00011 0.00103 0.00115 0.00117 0.00109 0.00120 0.00122 0.00119 0.00130 0.00132 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00199 -0.00196 -0.00182 -0.00202 -0.00199 -0.00185 2.84853 2.63798 2.36904 2.95380 2.94447 2.91299 2.09329 2.93213 2.93044 2.09494 2.96151 2.08544 2.08805 2.89776 2.09433 2.95153 2.08993 2.09161 2.92177 2.09277 2.09565 2.08728 2.08879 2.92607 2.09182 2.08920 2.09112 2.09742 2.86333 2.08553 2.08646 2.07765 2.04255 1.81902 1.96088 1.87947 2.02924 1.89161 1.87792 1.77673 1.95617 1.92960 1.95961 1.94585 1.89476 1.84289 1.93894 1.93643 1.95519 1.93294 1.85911 1.92422 1.85435 1.86712 1.99264 1.89719 1.92423 1.83150 1.96079 1.91231 1.96359 1.92235 1.87351 1.95680 1.90565 1.91252 1.92516 1.90046 1.86075 1.84958 1.95101 1.92918 1.94013 1.93279 1.86251 1.91604 1.91746 1.90739 1.91618 1.93738 1.86885 1.93258 1.92664 1.91305 1.91510 1.91234 1.86284 2.15749 1.92547 2.20022 1.92328 1.92041 1.91570 1.87136 1.91752 1.91513 -1.42914 2.68636 0.63089 -0.01357 3.13228 0.71398 -1.38350 2.78318 2.92558 0.82810 -1.28841 -1.29276 2.89295 0.77644 -0.47713 -2.60052 1.61803 -2.64539 1.51440 -0.55022 1.52103 -0.60236 -2.66699 -2.96197 -0.87632 1.27977 -0.86857 1.21708 -2.91002 1.25545 -2.94208 -0.78600 -0.67944 -2.81827 1.38412 1.41562 -0.72321 -2.80400 -2.73701 1.40735 -0.67344 -0.90499 -3.04384 1.20731 -2.89239 1.25195 -0.78009 1.23145 -0.90740 -2.93944 0.05533 -2.06087 2.15038 2.16820 0.05200 -2.01994 -2.04213 2.12486 0.05292 3.08704 0.97819 -1.06746 0.96244 -1.14641 3.09113 -1.17898 2.99536 0.94971 0.39095 2.51415 -1.70174 2.52797 -1.63202 0.43527 -1.66581 0.45739 2.52468 1.00340 3.12770 -1.10841 3.13113 -1.02775 1.01932 -1.11584 1.00846 3.05553 -1.01045 -3.14152 1.10178 1.09917 -1.03189 -3.07178 -3.12115 1.03097 -1.00891 0.99504 -1.06491 3.10906 -2.14216 2.08107 -0.02815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003065 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.963452e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 6 12 12 4 5 6 14 7 8 15 9 16 17 10 18 9 19 20 11 21 22 23 24 11 25 26 27 28 13 29 30 31 1.5074 1.3959 1.2537 1.5631 1.5581 1.5415 1.1077 1.5516 1.5507 1.1086 1.5671 1.1036 1.1049 1.5334 1.1083 1.5619 1.1059 1.1068 1.5461 1.1074 1.109 1.1045 1.1053 1.5484 1.1069 1.1056 1.1066 1.1099 1.5152 1.1036 1.1041 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 16 1 1 1 3 3 10 4 4 4 9 9 19 4 4 4 11 11 21 5 5 5 7 7 23 6 6 6 11 11 25 8 8 8 10 10 27 1 1 2 12 12 12 29 29 30 1 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 13 13 13 13 13 13 12 5 6 14 6 14 14 7 8 15 8 15 15 9 16 17 16 17 17 3 10 18 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 7 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 2 13 13 29 30 31 30 31 31 117.028 104.2216 112.3504 107.6855 116.2686 108.3826 107.5949 101.8055 112.0774 110.5539 112.2773 111.4884 108.5632 105.5899 111.0939 110.9484 112.023 110.7513 106.5182 110.2393 106.2519 106.9745 114.1736 108.7032 110.2518 104.9452 112.3395 109.571 112.5024 110.1429 107.3411 112.1207 109.1839 109.5773 110.3033 108.8895 106.6116 105.9776 111.7791 110.5367 111.1565 110.7433 106.7143 109.7759 109.8646 109.2879 109.7901 111.003 107.0776 110.7301 110.3888 109.6114 109.7263 109.567 106.7317 123.6167 110.3226 126.0602 110.1938 110.0368 109.7597 107.2213 109.8599 109.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 12 12 12 6 6 5 5 5 6 6 6 14 14 14 4 4 4 6 6 6 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 6 6 6 12 12 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 3 10 18 2 13 7 8 15 7 8 15 7 8 15 9 16 17 9 16 17 9 16 17 1 10 18 1 10 18 1 10 18 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 7 23 24 7 23 24 7 23 24 11 25 26 11 25 26 11 25 26 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 8 27 28 8 27 28 8 27 28 29 30 31 29 30 -81.9334 153.8655 36.0932 -0.7629 179.4827 40.902 -79.2767 159.4595 167.619 47.4403 -73.8235 -74.0768 165.7445 44.4808 -27.3677 -149.0285 92.6783 -151.6005 86.7387 -31.5545 87.1183 -34.5425 -152.8357 -169.7131 -50.2114 73.3294 -49.7696 69.7321 -166.7271 71.9292 -168.5691 -45.0283 -38.8881 -161.4325 79.352 81.1501 -41.3943 -160.6098 -156.7765 80.6791 -38.5364 -51.8466 -174.3945 69.1822 -165.7219 71.7302 -44.693 70.5563 -51.9916 -168.4148 3.2255 -118.018 123.2704 124.2841 3.0406 -115.671 -116.9499 121.8066 3.095 176.8711 56.0431 -61.1669 55.1472 -65.6807 177.1092 -67.5541 171.6179 54.4079 22.3404 143.9843 -97.5696 144.7792 -93.5769 24.8693 -95.5121 26.1319 144.578 57.4911 179.2052 -63.5061 179.4018 -58.8842 58.4046 -63.9335 57.7805 175.0693 -57.895 -179.9975 63.1285 62.9779 -59.1246 -175.9987 -178.8281 59.0693 -57.8047 57.1259 -60.9029 178.2401 -122.6211 119.3501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260843 0.000000 2.448352 3.201580 0.000000 3.825107 4.579446 1.553983 0.000000 2.840369 3.955019 1.542335 2.454108 0.000000 1.476981 2.725679 1.533034 2.572617 2.596894 0.000000 4.791770 5.465120 2.430956 1.547935 2.481413 3.819071 0.000000 4.204927 5.487084 2.583359 1.539739 3.208444 2.942470 2.537685 0.000000 4.347106 5.238059 2.460333 2.475864 1.542133 3.828188 1.542994 3.285092 0.000000 2.350773 4.120405 2.584851 3.001126 3.296667 1.528289 4.288031 2.519425 4.355244 0.000000 3.725560 5.147349 2.983591 2.553340 3.862196 2.494365 3.896268 1.532258 4.440593 1.532184 0.000000 1.372724 1.209519 3.138447 4.630356 3.564264 2.444798 5.495384 5.309208 5.025921 3.616617 4.892588 0.000000 2.335326 2.436644 4.392970 5.919518 4.412142 3.727740 6.638334 6.495759 5.900433 4.624988 6.049399 1.490417 0.000000 2.834239 2.705076 1.120001 2.182692 2.169127 2.149787 2.813091 3.506862 2.911730 3.500102 3.894595 3.020604 4.340605 0.000000 4.354580 4.669447 2.195477 1.110764 3.395589 2.990383 2.203320 2.173039 3.392546 3.543122 2.905578 4.974898 6.381464 2.388975 0.000000 2.849609 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1.103571 3.124971 3.293094 4.229268 2.229538 4.005874 4.785142 3.510055 4.175693 2.386067 4.226883 0.000000 2.950329 4.714386 2.208992 2.994866 1.104945 2.736762 3.230176 3.145319 2.214480 2.894890 3.596101 4.044303 4.790139 3.066187 4.029061 1.769792 0.000000 2.115663 2.446909 2.167977 2.920244 3.549504 1.108266 4.290560 3.430279 4.637754 2.180843 2.829388 2.572423 4.026413 2.372919 2.869196 3.975849 3.808171 0.000000 5.836760 6.522797 3.406937 2.221526 3.415952 4.693199 1.105944 2.730581 2.232694 4.937908 4.248218 6.595307 7.826813 3.801963 2.724693 4.269784 3.957226 5.132076 0.000000 5.246445 5.375702 2.804722 2.187057 3.047693 4.276961 1.106834 3.503060 2.203480 5.062132 4.745953 5.657629 6.891867 2.662790 2.427045 3.563437 3.982395 4.558784 1.782667 0.000000 5.377025 6.426661 3.531086 2.181700 4.111966 3.971165 2.911732 1.107447 3.819650 3.510987 2.192086 6.396607 7.716223 4.319419 2.446728 5.192579 4.163785 4.263433 2.665951 3.769567 0.000000 4.479524 6.009370 2.900582 2.187927 2.889486 3.378218 2.706113 1.108971 2.810297 2.807344 2.174981 5.670197 6.782283 3.922312 3.086131 3.983874 2.620232 4.103634 2.778006 3.780485 1.777205 0.000000 5.129189 5.844508 3.238831 3.373383 2.227206 4.675154 2.214702 4.257443 1.104539 5.321367 5.450582 5.678427 6.514531 3.378203 4.198157 2.391399 2.974299 5.399475 2.814078 2.388001 4.829976 3.902501 0.000000 5.083374 6.369178 3.265331 3.043600 2.212032 4.438236 2.210048 3.242828 1.105338 4.553012 4.481242 6.012362 6.894315 3.919379 4.076011 2.940471 2.347070 5.304375 2.417565 3.057635 3.777999 2.535141 1.773142 0.000000 2.632592 4.753285 2.882936 3.407533 3.010119 2.174900 4.437870 2.812578 4.085690 1.106942 2.187140 4.020379 4.860818 3.898578 4.156394 3.718572 2.289587 3.092787 5.005842 5.280648 3.822643 2.619069 5.055108 4.105876 0.000000 2.666683 4.351876 3.521080 4.024460 4.267278 2.166458 5.403771 3.514314 5.419267 1.105560 2.201593 3.796822 4.735483 4.300547 4.355502 4.870151 3.835010 2.472958 6.007080 6.083899 4.365157 3.818004 6.380140 5.634172 1.779426 0.000000 4.613086 6.168959 4.020004 3.528128 4.632741 3.482879 4.748523 2.192521 5.100109 2.186043 1.106572 5.830600 6.952953 4.995899 3.874604 5.613145 4.201385 3.824932 4.881870 5.647945 2.530749 2.502693 6.200873 4.990654 2.516188 2.533574 0.000000 4.163026 5.084189 3.364940 2.842498 4.512043 2.785717 4.330272 2.185035 5.043488 2.186474 1.109908 5.082026 6.420542 4.065418 2.717953 5.407416 4.471009 2.639609 4.643624 4.957351 2.517444 3.093184 6.066731 5.299152 3.101373 2.524765 1.778642 0.000000 2.642648 3.189107 5.052607 6.513225 5.289626 4.082754 7.401144 6.925617 6.845126 4.747164 6.240523 2.160647 1.103628 5.077478 6.883788 4.876919 5.152116 4.314088 8.404629 7.638732 7.987312 7.022421 7.247032 7.401140 4.799132 4.485985 6.873753 6.490026 0.000000 2.669315 3.171450 4.529454 6.086903 4.381149 4.096314 6.629661 6.726619 5.848389 5.011272 6.434432 2.159006 1.104097 4.430769 6.596548 3.672162 4.402041 4.563148 7.673404 6.777664 7.811916 6.684604 6.029362 6.456254 4.877984 5.137906 7.175416 6.827926 1.777228 0.000000 3.334183 2.625087 5.227483 6.734982 5.538004 4.616927 7.443773 7.509947 6.971248 5.710710 7.062803 2.151991 1.099442 4.867379 6.971364 4.907442 5.741780 4.656752 8.525457 7.418856 8.534204 7.708838 7.158045 7.728093 5.895069 5.649891 7.880758 7.185857 1.803105 1.802093 0.000000 1.2740892 0.5289661 0.4441864 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6241 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.321324759030 -579.441347617446 -0.120022858416 -579.561961326992 -0.120613709546 -578.630206737596 0.931754589396 -579.550790433798 -0.920583696202 -579.663352747173 -0.112562313375 -579.664346932880 -0.000994185708 -579.664536273481 -0.000189340600 -579.664554674509 -0.000018401029 -579.664695954887 -0.000141280378 -579.664696133034 -0.000000178147 -579.664696223721 -0.000000090687 -579.664696413658 -0.000000189937 -579.664696444276 -0.000000030618 -579.664696444615 -0.000000000339 -579.664696444639 -0.000000000025 -579.664696444642 -0.000000000003 -579.664696445 17 5.772240828117e+02 -3.085521911513e+03 1.061431032453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71497647e-01 2.01152817e-01 -6.34916981e-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 8 8 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 0.001151874 0.006743447 -0.016915490 0.004365147 -0.020347268 0.066592489 0.001276493 -0.004317326 0.011860807 -0.003886441 -0.002081650 0.004788997 0.005730352 0.003029869 -0.005690655 0.003574178 0.005719200 -0.000585981 -0.004082983 -0.003148428 0.009272234 -0.002884922 0.001303092 -0.001301124 -0.002234216 -0.007822408 -0.007208140 -0.002050317 0.003012193 0.000964506 -0.005252164 0.009283245 -0.003231900 0.000096997 0.013121363 -0.047066916 0.019173227 -0.005031356 -0.006003259 -0.003987790 0.003668087 -0.004702894 -0.000603657 0.001249256 -0.001722923 0.001851057 -0.000796423 -0.000635429 -0.000194710 0.000674366 -0.000869442 -0.003839672 -0.000603731 -0.002839032 -0.003394182 0.001972640 0.000078785 0.001001431 -0.001452519 0.001608095 -0.001230329 -0.001020449 0.000937984 0.000819866 0.000114709 -0.000940016 -0.000009600 -0.001779312 0.000021815 -0.000652714 -0.000248494 -0.002057126 -0.001492370 -0.001659494 0.001456383 0.001355911 -0.000920080 0.002033171 -0.000384754 0.000664271 -0.000296824 0.000723068 -0.000721132 0.002009298 -0.001593090 0.002468214 -0.000060684 -0.002775439 -0.000824194 -0.001109179 -0.000570252 -0.000249689 0.001612453 0.066592489 0.009772434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.672512433576 -579.672592105807 -0.000079672231 -579.672898324196 -0.000306218389 -579.672897684995 0.000000639201 -579.672898798391 -0.000001113396 -579.672899084487 -0.000000286095 -579.672899144069 -0.000000059583 -579.672899144819 -0.000000000750 -579.672899145010 -0.000000000191 -579.672899145008 0.000000000001 -579.672899145000 0.000000000008 -579.672899145 11 5.767006407842e+02 -3.063418108140e+03 1.050701180068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 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 -18.794013 -18.752470 -10.023121 -9.950286 -9.903556 -9.897075 -9.894973 -9.894792 -9.893473 -9.889035 -9.886937 -9.886212 -9.884684 -0.996159 -0.919996 -0.772002 -0.718847 -0.692821 -0.663756 -0.639786 -0.616388 -0.562606 -0.533669 -0.512975 -0.485097 -0.470086 -0.436540 -0.430393 -0.426949 -0.408242 -0.400469 -0.394426 -0.380734 -0.366250 -0.355570 -0.345710 -0.336770 -0.333549 -0.327167 -0.311726 -0.300430 -0.299552 -0.289823 -0.282180 -0.274104 -0.267181 -0.262163 -0.258038 -0.240072 -0.218401 -0.038446 0.053425 0.080078 0.083612 0.087403 0.104457 0.108541 0.118874 0.122269 0.128887 0.135909 0.139441 0.141221 0.146413 0.159709 0.168749 0.172642 0.174520 0.179191 0.184944 0.190163 0.193594 0.199731 0.202988 0.215056 0.219654 0.236073 0.238379 0.246664 0.248508 0.256748 0.262563 0.267680 0.278117 0.287574 0.291957 0.297147 0.308803 0.315983 0.319796 0.332373 0.348986 0.365481 0.370752 0.385319 0.393930 0.402064 0.419127 0.420617 0.447500 0.450294 0.453572 0.463494 0.475326 0.487028 0.500697 0.516124 0.518161 0.534892 0.543066 0.558058 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13242 0.85926 0.94938 0.91502 1.00224 1.21969 1.18926 0.19588 0.42974 0.37837 1.13253 0.85917 0.97523 0.85949 1.28983 1.03966 1.04700 0.43622 0.38591 0.22911 1.17433 0.81403 0.72020 0.60662 0.87015 0.86725 0.88269 0.05651 0.04543 0.05807 1.17437 0.81407 0.72222 0.58593 0.84020 0.86288 0.89940 0.01584 0.01143 0.20776 1.17430 0.81421 0.72225 0.63419 0.87920 0.89095 0.88257 0.13675 0.21296 0.15499 1.17449 0.81394 0.74305 0.60550 0.71682 0.90928 0.90432 -0.00351 0.05364 0.14016 1.17433 0.81419 0.72445 0.64179 0.90657 0.87040 0.87023 0.20989 0.13866 0.13331 1.17429 0.81422 0.72181 0.64593 0.89114 0.85997 0.90628 0.16450 0.07348 0.19947 1.17433 0.81426 0.72424 0.61614 0.85978 0.90718 0.87681 0.12397 0.20833 0.14061 1.17426 0.81419 0.72262 0.63859 0.87679 0.89150 0.90221 0.09252 0.18758 0.16821 1.17430 0.81425 0.72215 0.63184 0.85739 0.88780 0.90940 0.08913 0.12609 0.18064 1.17468 0.81405 0.81284 0.22364 0.84883 0.72454 0.85128 0.05913 0.14673 0.06087 1.17417 0.81431 0.72659 0.71692 0.88320 0.93702 0.92360 0.16910 0.21405 0.20176 0.51717 0.22631 0.51839 0.24222 0.51713 0.26412 0.51711 0.25430 0.51320 0.23618 0.51480 0.27752 0.51554 0.26254 0.51506 0.27895 0.51503 0.27735 0.51629 0.26554 0.51658 0.26600 0.51285 0.27552 0.51371 0.27094 0.51467 0.28065 0.51329 0.29107 0.50363 0.25027 0.50349 0.25186 0.50574 0.25075 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 O O 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 -0.271255 -0.254143 -0.095285 -0.134098 -0.502372 -0.057696 -0.483827 -0.451094 -0.445652 -0.468465 -0.392991 0.283396 -0.760727 0.256513 0.239389 0.218750 0.228595 0.250620 0.207682 0.221914 0.205990 0.207618 0.218170 0.217421 0.211625 0.215343 0.204688 0.195637 0.246099 0.244654 0.243502 0.00000 -4.24857623e-01 1.93157986e-01 -6.58764480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0799 0.4910 -1.6744 2.0520 -75.7354 -77.2539 -83.8498 -0.3075 -6.6184 1.5949 3.2110 1.6925 -4.9035 -0.3075 -6.6184 1.5949 34.7357 -2.0291 -3.8036 5.0207 1.5963 -20.8485 -12.7849 1.2574 1.8560 4.6883 -2184.9013 -905.1098 -391.9378 -59.9429 -78.2615 -59.4204 -25.7421 -37.7745 -20.3663 -542.2114 -490.2173 -216.7354 0.9984 -6.9869 -18.7855 0 -579.6728991 2.217E-9 1.093E-5 2.3873077,1.2583093,-3.645617,-0.2286443,-4.9206486,1.1857962 C01 [X(C11H18O2)] -0.4248576 0.193158 -0.6587645 @ -0.000021673 0.000040979 0.000009305 -0.000003485 -0.000007768 -0.000025484 -0.000001040 0.000008565 -0.000008667 0.000006914 -0.000010850 -0.000011246 0.000012026 -0.000002521 0.000020060 0.000021271 -0.000030193 -0.000006336 0.000007318 0.000006669 0.000000136 -0.000006694 -0.000005553 -0.000001971 -0.000006638 0.000005152 -0.000013769 -0.000012494 0.000004708 0.000003354 0.000002912 0.000003308 0.000004030 0.000016300 -0.000024145 0.000035178 -0.000002730 0.000029274 0.000014213 -0.000002521 -0.000007633 0.000001049 -0.000005507 -0.000004160 -0.000000518 0.000001748 0.000008597 -0.000011191 -0.000000615 0.000009551 -0.000008920 -0.000007538 -0.000002352 0.000006329 0.000001874 -0.000009610 -0.000007736 0.000003478 -0.000005833 -0.000009443 -0.000003350 -0.000002903 -0.000000340 -0.000001933 0.000001585 -0.000001237 0.000000293 -0.000003716 -0.000010975 0.000010269 0.000002778 -0.000010334 0.000000654 0.000003401 0.000005206 -0.000002628 0.000000833 0.000011588 -0.000004596 -0.000001168 0.000005140 -0.000006624 -0.000007334 0.000005792 -0.000007091 0.000000082 -0.000004650 0.000005539 -0.000006758 0.000008372 0.000006562 0.000007015 0.000003066 164.11649999999997 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228141 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23809.inp" -scrdir="/scratch/" chk=000228141-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 000228141 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000686 0.000142 0.138303 0.031089 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.543026e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 856.3433822232 166 384 166 50 50 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 31 31 31 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336215 0.000000 2.501252 3.299502 0.000000 3.895616 4.584917 1.563125 0.000000 2.996089 4.233090 1.558105 2.463277 0.000000 1.507420 2.791063 1.541500 2.579175 2.632471 0.000000 4.880314 5.475506 2.417304 1.551634 2.498618 3.828097 0.000000 4.313073 5.530873 2.582680 1.550721 3.151689 2.964955 2.576159 0.000000 4.512309 5.485378 2.489197 2.469249 1.567148 3.865738 1.561918 3.183316 0.000000 2.432578 4.196309 2.581370 3.016181 3.275516 1.533405 4.331108 2.546170 4.334938 0.000000 3.817705 5.185938 2.997855 2.569231 3.826558 2.521039 3.937487 1.546133 4.376529 1.548423 0.000000 1.395900 1.253659 3.207651 4.666417 3.811770 2.476542 5.552321 5.386556 5.264112 3.689113 4.952377 0.000000 2.390315 2.470600 4.497870 6.021883 4.720904 3.799352 6.774556 6.658906 6.225027 4.769903 6.186271 1.515222 0.000000 2.817516 2.764998 1.107726 2.173121 2.177921 2.153047 2.730676 3.504481 2.940487 3.498439 3.923311 3.017843 4.340339 0.000000 4.352036 4.567795 2.211131 1.108587 3.427483 2.954588 2.212858 2.174457 3.431412 3.510930 2.886744 4.915032 6.374835 2.422170 0.000000 3.003774 3.988527 2.209804 3.391704 1.103571 3.124971 3.293094 4.229268 2.229538 4.005875 4.785142 3.510055 4.175693 2.386067 4.226883 0.000000 2.950329 4.714385 2.208991 2.994866 1.104945 2.736762 3.230176 3.145319 2.214480 2.894890 3.596100 4.044303 4.790139 3.066186 4.029060 1.769792 0.000000 2.115663 2.446909 2.167977 2.920244 3.549504 1.108266 4.290560 3.430279 4.637754 2.180843 2.829388 2.572422 4.026413 2.372918 2.869196 3.975848 3.808170 0.000000 5.836760 6.522796 3.406937 2.221526 3.415952 4.693198 1.105944 2.730580 2.232695 4.937908 4.248218 6.595306 7.826813 3.801963 2.724693 4.269784 3.957226 5.132076 0.000000 5.246446 5.375703 2.804723 2.187058 3.047694 4.276961 1.106834 3.503061 2.203480 5.062133 4.745953 5.657629 6.891868 2.662790 2.427046 3.563437 3.982395 4.558784 1.782667 0.000000 5.377026 6.426661 3.531086 2.181700 4.111966 3.971165 2.911732 1.107447 3.819651 3.510987 2.192086 6.396607 7.716223 4.319419 2.446729 5.192579 4.163785 4.263433 2.665951 3.769567 0.000000 4.479525 6.009370 2.900581 2.187927 2.889486 3.378218 2.706112 1.108971 2.810297 2.807344 2.174981 5.670197 6.782284 3.922311 3.086132 3.983874 2.620232 4.103634 2.778006 3.780485 1.777205 0.000000 5.129189 5.844508 3.238831 3.373383 2.227206 4.675154 2.214702 4.257443 1.104539 5.321368 5.450582 5.678427 6.514531 3.378204 4.198158 2.391399 2.974299 5.399475 2.814078 2.388002 4.829976 3.902501 0.000000 5.083374 6.369178 3.265331 3.043600 2.212031 4.438235 2.210049 3.242828 1.105338 4.553012 4.481242 6.012362 6.894315 3.919378 4.076012 2.940471 2.347070 5.304375 2.417565 3.057635 3.778000 2.535141 1.773141 0.000000 2.632593 4.753285 2.882936 3.407533 3.010118 2.174900 4.437870 2.812578 4.085690 1.106942 2.187140 4.020379 4.860818 3.898577 4.156394 3.718572 2.289586 3.092787 5.005841 5.280648 3.822643 2.619069 5.055108 4.105876 0.000000 2.666684 4.351876 3.521080 4.024459 4.267277 2.166458 5.403771 3.514314 5.419267 1.105560 2.201592 3.796822 4.735483 4.300546 4.355501 4.870151 3.835010 2.472958 6.007080 6.083899 4.365157 3.818004 6.380140 5.634172 1.779427 0.000000 4.613086 6.168958 4.020003 3.528127 4.632740 3.482879 4.748522 2.192521 5.100109 2.186042 1.106571 5.830599 6.952953 4.995898 3.874603 5.613144 4.201385 3.824931 4.881869 5.647945 2.530749 2.502693 6.200873 4.990654 2.516188 2.533573 0.000000 4.163026 5.084189 3.364940 2.842498 4.512043 2.785717 4.330272 2.185035 5.043489 2.186473 1.109909 5.082026 6.420542 4.065418 2.717953 5.407416 4.471009 2.639609 4.643624 4.957352 2.517444 3.093185 6.066731 5.299153 3.101373 2.524764 1.778642 0.000000 2.642648 3.189107 5.052607 6.513224 5.289626 4.082754 7.401144 6.925617 6.845125 4.747164 6.240523 2.160646 1.103627 5.077477 6.883787 4.876918 5.152115 4.314088 8.404629 7.638732 7.987312 7.022420 7.247031 7.401140 4.799132 4.485985 6.873752 6.490026 0.000000 2.669315 3.171450 4.529455 6.086903 4.381150 4.096314 6.629662 6.726619 5.848389 5.011273 6.434432 2.159007 1.104096 4.430770 6.596548 3.672162 4.402041 4.563148 7.673405 6.777665 7.811917 6.684604 6.029363 6.456254 4.877984 5.137907 7.175416 6.827927 1.777226 0.000000 3.334182 2.625087 5.227484 6.734982 5.538004 4.616928 7.443773 7.509948 6.971248 5.710710 7.062803 2.151992 1.099442 4.867379 6.971363 4.907442 5.741780 4.656752 8.525456 7.418857 8.534205 7.708838 7.158045 7.728093 5.895069 5.649892 7.880758 7.185857 1.803105 1.802093 0.000000 C11H18O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,9,11,7,8,5,10,12,4,3,6,2,1/CRV:8.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s4;s4;s5s7;s6;s8s10;s1s2;s12;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2740891 0.5289661 0.4441864 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= 6555 NPrTT= 32712 LenC2= 6241 LenP2D= 21329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.17D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.335955697316 -579.447430853987 -0.111475156671 -579.517390566071 -0.069959712084 -578.901000409455 0.616390156616 -579.614234993678 -0.713234584223 -579.659384735285 -0.045149741607 -579.672362337254 -0.012977601969 -579.672739044505 -0.000376707251 -579.672763532908 -0.000024488403 -579.672761196424 0.000002336484 -579.672761561466 -0.000000365042 -579.672761499259 0.000000062208 -579.672761640509 -0.000000141251 -579.672761666931 -0.000000026422 -579.672761668068 -0.000000001137 -579.672761668119 -0.000000000050 -579.672761668121 -0.000000000002 -579.672761668 17 5.767013033273e+02 -3.063418867778e+03 1.050701420559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 1.23D+02 3.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 3.16D+01 7.99D-01. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 7.95D-02 2.34D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 2.29D-05 4.95D-04. 43 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 1.47D-09 4.08D-06. 3 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 7.66D-14 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.273 -3.510 113.080 -2.116 -0.632 104.727 191.562 -8.545 171.855 3.373 -7.649 204.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.300S Sun Jan 7 01:55:33 2018 -18.79399 -18.75246 -10.02311 -9.95027 -9.90355 -9.89706 -9.89496 -9.89479 -9.89346 -9.88903 -9.88694 -9.88621 -9.88469 -0.99615 -0.91999 -0.77199 -0.71884 -0.69282 -0.66376 -0.63979 -0.61639 -0.56260 -0.53367 -0.51297 -0.48510 -0.47008 -0.43653 -0.43038 -0.42694 -0.40824 -0.40047 -0.39442 -0.38073 -0.36625 -0.35557 -0.34571 -0.33677 -0.33355 -0.32717 -0.31172 -0.30043 -0.29955 -0.28983 -0.28218 -0.27411 -0.26718 -0.26216 -0.25804 -0.24007 -0.21839 -0.03844 0.05344 0.08009 0.08361 0.08741 0.10446 0.10855 0.11888 0.12227 0.12889 0.13591 0.13945 0.14123 0.14642 0.15971 0.16875 0.17264 0.17452 0.17919 0.18495 0.19016 0.19360 0.19974 0.20298 0.21505 0.21967 0.23608 0.23838 0.24667 0.24852 0.25674 0.26257 0.26769 0.27812 0.28758 0.29195 0.29715 0.30881 0.31599 0.31980 0.33238 0.34902 0.36550 0.37077 0.38536 0.39396 0.40207 0.41915 0.42062 0.44752 0.45030 0.45360 0.46352 0.47533 0.48704 0.50071 0.51614 0.51818 0.53492 0.54310 0.55809 0.58598 0.59053 0.63865 0.66671 0.72359 0.74350 0.75619 0.80235 0.82025 0.86066 0.86661 0.88154 0.89442 0.93321 0.95158 0.96454 0.97426 0.99480 1.00508 1.03907 1.05048 1.06011 1.08352 1.09552 1.09676 1.10699 1.13589 1.15440 1.16509 1.17029 1.18232 1.20851 1.23734 1.25784 1.26339 1.30754 1.39287 1.43753 1.47797 1.50404 1.66918 1.78389 22.37728 22.45353 22.55958 22.58746 22.61361 22.62989 22.64895 22.66740 22.68688 22.70152 22.71267 41.53625 41.53884 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 O O 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 -0.271315 -0.254159 -0.095457 -0.133400 -0.502508 -0.057599 -0.483897 -0.451285 -0.445658 -0.468091 -0.393143 0.283422 -0.760736 0.256595 0.239276 0.218778 0.228587 0.250577 0.207652 0.221884 0.205987 0.207592 0.218161 0.217409 0.211481 0.215313 0.204676 0.195605 0.246101 0.244648 0.243506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.271315 -0.254159 0.161139 0.105875 -0.055143 0.192978 -0.054362 -0.037707 -0.010088 -0.041298 0.007138 0.283422 -0.026480 0.00000 -4.23247362e-01 1.79144680e-01 -6.63963048e-01 1.36272800e+02 -3.50979099e+00 1.13080093e+02 -2.11605792e+00 -6.32407208e-01 1.04726917e+02 -25.2571 -14.8848 -0.0007 0.0002 0.0005 8.8004 14.9253 38.4593 64.1572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4926 38.2830 63.7820 70.9241 87.1954 149.4564 181.2977 224.8830 277.4906 277.8847 310.0201 357.7102 399.5501 442.4548 512.0365 559.3425 584.8994 614.1277 626.6821 651.1412 775.4364 783.3414 815.3710 828.6581 868.0817 889.1807 890.8526 899.9935 918.9689 943.8478 973.4504 997.4992 1012.6216 1022.9688 1040.0305 1049.2117 1061.5869 1064.7392 1103.1978 1127.0273 1142.0143 1175.2671 1195.3905 1205.6890 1209.6269 1221.2519 1246.7040 1257.4957 1264.4775 1282.0161 1295.4554 1301.6461 1312.7450 1318.7990 1331.9964 1334.4252 1345.7681 1360.9691 1371.3955 1381.1449 1453.0696 1455.0133 1461.2434 1465.3975 1468.5803 1471.3932 1479.3137 1491.2603 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