Gaussian 09 GINC-KIMIK2034 CBGUSER 000022938 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27569.inp" -scrdir="/scratch/" chk=000022938.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022938 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 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 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 11 12 3 9 10 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 24 25 12 26 27 28 29 30 31 1.4281 1.428 1.4614 1.4695 1.4696 1.5328 1.5326 1.1001 1.5277 1.0979 1.0942 1.5277 1.0942 1.0978 1.5261 1.096 1.0972 1.5262 1.0972 1.0959 1.0958 1.0969 1.5262 1.0929 1.0976 1.526 1.0975 1.0929 1.0949 1.0969 1.097 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 9 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 1 9 9 28 1 1 1 10 10 30 1 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 12 9 10 10 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 110.8206 110.7961 110.798 110.0338 109.8676 109.8731 109.8567 111.1401 108.0285 108.0312 111.3671 110.5283 112.3105 109.2629 105.5947 107.5767 111.3592 112.3179 110.5417 105.5721 109.2661 107.5821 111.6504 109.6915 109.4825 109.5926 109.3881 106.9183 111.6299 109.4898 109.6855 109.3929 109.5933 106.9336 111.6568 109.6714 109.385 109.6699 109.3889 106.9524 109.8463 112.5452 110.6514 105.3057 109.5878 108.7459 109.8246 110.6534 112.5387 109.606 105.3257 108.7354 110.3877 107.6313 109.4642 109.9525 111.6952 107.5857 110.3696 109.4747 107.6323 111.7129 109.9432 107.5838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 28 29 10 30 31 4 5 13 4 5 13 11 24 25 11 24 25 12 26 27 12 26 27 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 -59.7291 -179.7363 63.6123 59.7786 -63.58 179.7645 179.9968 -57.4302 61.2866 57.5685 -179.8585 -61.1417 -179.4827 63.5361 -58.3561 -56.6105 -173.5916 64.5161 179.5274 58.3909 -63.4847 56.6562 -64.4802 173.6442 176.8754 55.2226 -64.9232 55.055 -66.5978 173.2563 -63.2949 175.0523 54.9065 -176.9053 64.9224 -55.2446 -55.0881 -173.2603 66.5726 63.2602 -54.9121 -175.0791 -54.7515 -176.4367 66.5328 67.6337 -54.0516 -171.0821 -176.9206 61.3941 -55.6364 54.8122 -66.4696 176.4805 176.9715 55.6897 -61.3602 -67.5868 171.1314 54.0815 54.3628 176.1363 -66.8604 176.1052 -62.1213 54.8821 -66.9761 54.7973 171.8007 -54.389 -176.1633 66.8319 66.9491 -54.8252 -171.83 -176.1106 62.1151 -54.8897 57.9402 176.54 -64.0956 179.3659 -62.0344 57.3301 -63.8236 54.7761 174.1406 -58.0356 64.0131 -176.6197 63.7285 -174.2228 -54.8556 -179.4536 -57.4049 61.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6105 NPrTT= 30199 LenC2= 5824 LenP2D= 20023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.29D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.00575 0.00619 0.00749 0.00896 0.00953 0.01464 0.01886 0.02006 0.02431 0.03274 0.03694 0.03905 0.04090 0.04231 0.04520 0.04802 0.04814 0.04885 0.05023 0.05130 0.05276 0.05505 0.05587 0.05618 0.05690 0.06050 0.06289 0.06306 0.06644 0.07931 0.08201 0.08215 0.08272 0.08301 0.08572 0.08631 0.08902 0.09033 0.09121 0.09753 0.10903 0.11279 0.11702 0.12031 0.12285 0.13491 0.14150 0.15071 0.16241 0.17197 0.17528 0.18409 0.21151 0.22587 0.26362 0.28087 0.28261 0.28402 0.28697 0.29531 0.29814 0.30398 0.32247 0.33173 0.33762 0.33920 0.33938 0.33953 0.33995 0.34017 0.34019 0.34108 0.34129 0.34142 0.34172 0.34179 0.34257 0.34289 0.34354 0.34437 0.34487 0.34883 0.35041 0.35248 0.40190 0.42696 RFO step: Lambda=-1.14118013D-06. 1 2 3 0.00247954 0.00000294 0.00000000 0.00000173 0.00000059 0.00000059 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 2.77738 2.77740 2.84497 2.81753 2.81767 2.93226 2.93210 2.12711 2.92549 2.09587 2.08862 2.92547 2.08869 2.09587 2.91678 2.09234 2.09767 2.91676 2.09768 2.09234 2.09250 2.09644 2.90480 2.08454 2.11775 2.90483 2.11776 2.08446 2.08414 2.10152 2.10152 2.08414 1.89596 1.96754 1.96827 1.89552 1.93921 1.93837 1.91321 1.90708 1.88223 1.88200 1.96297 1.88391 1.93424 1.91931 1.88961 1.87179 1.96297 1.93406 1.88394 1.88982 1.91928 1.87175 1.95079 1.90833 1.90751 1.93000 1.90314 1.86181 1.95073 1.90754 1.90830 1.90319 1.93000 1.86183 1.92027 1.92794 1.90962 1.92791 1.90963 1.86765 1.93595 1.91471 1.94175 1.88086 1.90441 1.88444 1.93596 1.94170 1.91490 1.90438 1.88071 1.88445 1.95078 1.84362 1.91303 1.93385 1.90818 1.91342 1.95085 1.91299 1.84361 1.90816 1.93388 1.91341 -1.00557 -3.11021 1.11286 1.00547 -1.11296 3.11017 -3.12577 -0.99910 1.07875 1.00300 3.12966 -1.07567 3.10338 1.02749 -1.05646 -0.98552 -3.06141 1.13782 -3.10393 1.05597 -1.02810 0.98539 -1.13789 3.06123 3.09229 0.97189 -1.07301 0.94750 -1.17291 3.06538 -1.09376 3.06902 1.02413 -3.09292 1.07223 -0.97254 -0.94762 -3.06565 1.17276 1.09378 -1.02425 -3.06902 -0.97988 -3.12271 1.12847 1.12022 -1.02262 -3.05462 -3.12306 1.01730 -1.01470 0.98012 -1.12827 3.12289 3.12323 1.01483 -1.01719 -1.11999 3.05480 1.02278 0.96466 3.09772 -1.13382 3.09510 -1.05502 0.99662 -1.14624 0.98683 3.03847 -0.96475 -3.09783 1.13373 1.14618 -0.98690 -3.03854 -3.09511 1.05500 -0.99663 1.02318 3.07435 -1.09806 3.11934 -1.11268 0.99810 -1.12189 0.92927 3.04006 -1.02292 1.09829 -3.07413 1.12208 -3.03989 -0.92912 -3.11924 -0.99802 1.11274 0.00016 0.00013 -0.00020 0.00003 -0.00009 -0.00003 0.00008 -0.00004 0.00000 -0.00003 0.00008 -0.00003 0.00000 -0.00002 0.00005 0.00000 0.00005 0.00007 0.00005 0.00000 -0.00002 0.00006 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00005 0.00000 0.00001 0.00001 0.00000 -0.00008 0.00020 -0.00018 0.00000 -0.00019 0.00017 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00006 0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00004 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00004 0.00003 -0.00006 -0.00005 0.00002 0.00010 0.00008 0.00006 0.00000 -0.00002 -0.00004 0.00010 0.00008 0.00010 -0.00003 -0.00004 -0.00002 0.00010 0.00007 0.00007 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00009 0.00011 0.00007 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00000 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00007 0.00025 0.00009 0.00007 0.00006 0.00008 0.00001 -0.00018 0.00002 -0.00006 -0.00018 -0.00007 0.00003 -0.00016 0.00001 -0.00001 -0.00015 -0.00001 0.00001 -0.00004 0.00002 -0.00006 -0.00009 0.00008 -0.00006 0.00008 -0.00007 -0.00003 0.00003 0.00003 -0.00004 -0.00001 0.00020 0.00004 -0.00007 0.00008 0.00025 -0.00010 -0.00007 -0.00010 -0.00007 0.00004 -0.00014 0.00014 0.00002 -0.00012 0.00007 0.00004 0.00017 -0.00013 -0.00017 0.00003 0.00008 -0.00020 -0.00002 0.00002 0.00005 0.00007 0.00008 -0.00018 0.00001 -0.00001 0.00006 0.00005 0.00008 -0.00012 -0.00014 0.00014 -0.00014 0.00014 0.00013 -0.00002 0.00005 0.00003 -0.00024 0.00019 -0.00002 -0.00002 0.00003 0.00001 0.00020 -0.00020 -0.00003 -0.00002 -0.00022 -0.00010 -0.00001 0.00014 0.00021 -0.00004 -0.00009 -0.00022 0.00015 -0.00001 0.00022 -0.00011 0.00005 -0.00002 0.00012 0.00003 -0.00006 -0.00021 -0.00007 -0.00007 -0.00032 -0.00018 -0.00018 -0.00017 0.00010 0.00008 -0.00002 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-0.00006 -0.00015 -0.00019 0.00041 -0.00006 -0.00023 -0.00038 -0.00019 0.00036 0.00052 -0.00011 -0.00046 -0.00008 -0.00036 0.00062 0.00031 -0.00007 -0.00079 -0.00086 -0.00042 0.00096 0.00054 0.00085 -0.00265 -0.00284 -0.00177 -0.00260 -0.00278 -0.00171 0.00010 -0.00004 -0.00024 -0.00030 -0.00044 -0.00065 0.00150 0.00174 0.00194 0.00064 0.00088 0.00108 0.00121 0.00107 0.00123 0.00052 0.00038 0.00054 0.00072 0.00057 0.00073 0.00062 0.00112 0.00086 -0.00008 0.00042 0.00015 -0.00053 -0.00003 -0.00030 -0.00056 -0.00046 -0.00043 -0.00039 -0.00030 -0.00027 -0.00057 -0.00047 -0.00044 -0.00019 -0.00022 -0.00007 -0.00017 -0.00020 -0.00005 -0.00047 -0.00050 -0.00035 -0.00002 -0.00003 -0.00011 0.00001 0.00000 -0.00009 -0.00012 -0.00013 -0.00021 0.00027 0.00030 0.00037 0.00029 0.00032 0.00039 0.00000 0.00003 0.00010 0.00063 0.00024 0.00067 0.00100 0.00061 0.00103 0.00085 0.00046 0.00089 -0.00120 -0.00118 -0.00066 -0.00136 -0.00134 -0.00082 -0.00131 -0.00129 -0.00077 2.77829 2.77827 2.84440 2.81759 2.81745 2.93225 2.93241 2.12687 2.92530 2.09577 2.08873 2.92535 2.08862 2.09579 2.91691 2.09227 2.09777 2.91694 2.09777 2.09227 2.09239 2.09649 2.90462 2.08444 2.11754 2.90458 2.11753 2.08455 2.08410 2.10132 2.10132 2.08410 1.89518 1.96886 1.96742 1.89520 1.93812 1.93962 1.91350 1.90684 1.88192 1.88209 1.96299 1.88400 1.93423 1.91937 1.88962 1.87161 1.96294 1.93441 1.88412 1.88925 1.91938 1.87172 1.95070 1.90845 1.90758 1.92991 1.90325 1.86169 1.95092 1.90749 1.90846 1.90315 1.92991 1.86165 1.92020 1.92794 1.90970 1.92794 1.90971 1.86754 1.93595 1.91503 1.94171 1.88080 1.90416 1.88445 1.93602 1.94165 1.91475 1.90419 1.88111 1.88439 1.95055 1.84324 1.91284 1.93421 1.90870 1.91331 1.95038 1.91291 1.84325 1.90878 1.93419 1.91334 -1.00636 -3.11107 1.11245 1.00643 -1.11242 3.11102 -3.12842 -1.00195 1.07698 1.00040 3.12688 -1.07738 3.10348 1.02745 -1.05671 -0.98582 -3.06185 1.13718 -3.10243 1.05771 -1.02616 0.98603 -1.13701 3.06231 3.09351 0.97295 -1.07178 0.94802 -1.17253 3.06592 -1.09304 3.06960 1.02486 -3.09230 1.07336 -0.97168 -0.94771 -3.06523 1.17292 1.09324 -1.02428 -3.06932 -0.98044 -3.12318 1.12804 1.11982 -1.02292 -3.05489 -3.12362 1.01682 -1.01515 0.97993 -1.12849 3.12282 3.12305 1.01463 -1.01724 -1.12046 3.05430 1.02243 0.96464 3.09769 -1.13393 3.09511 -1.05502 0.99654 -1.14635 0.98670 3.03826 -0.96448 -3.09753 1.13409 1.14647 -0.98658 -3.03815 -3.09510 1.05503 -0.99653 1.02381 3.07459 -1.09739 3.12034 -1.11207 0.99914 -1.12104 0.92974 3.04095 -1.02412 1.09711 -3.07479 1.12072 -3.04123 -0.92994 -3.12054 -0.99931 1.11198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000048 0.008043 0.002479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.785606e-06 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 11 12 3 9 10 4 5 13 6 14 15 7 16 17 8 18 19 8 20 21 22 23 11 24 25 12 26 27 28 29 30 31 1.4697 1.4697 1.5055 1.491 1.491 1.5517 1.5516 1.1256 1.5481 1.1091 1.1052 1.5481 1.1053 1.1091 1.5435 1.1072 1.11 1.5435 1.11 1.1072 1.1073 1.1094 1.5372 1.1031 1.1207 1.5372 1.1207 1.1031 1.1029 1.1121 1.1121 1.1029 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 3 3 9 2 2 2 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 2 2 2 11 11 24 2 2 2 12 12 26 1 1 1 9 9 28 1 1 1 10 10 30 1 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 12 9 10 10 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 108.6302 112.7317 112.7736 108.6053 111.1086 111.0602 109.6189 109.2674 107.844 107.8307 112.4701 107.9401 110.8235 109.9683 108.2667 107.2455 112.47 110.8137 107.9421 108.2786 109.9664 107.2433 111.7723 109.3393 109.2924 110.5807 109.0421 106.6738 111.7685 109.2942 109.3377 109.0449 110.5808 106.6748 110.0236 110.4627 109.4132 110.4611 109.4136 107.0082 110.9215 109.7046 111.254 107.7651 109.1148 107.9703 110.9223 111.2515 109.7159 109.113 107.7566 107.9709 111.7714 105.6316 109.6086 110.8016 109.3306 109.631 111.7753 109.6061 105.6309 109.3295 110.803 109.6301 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 11 11 11 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 12 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 28 29 10 30 31 4 5 13 4 5 13 11 24 25 11 24 25 12 26 27 12 26 27 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 -57.6149 -178.2019 63.7625 57.6091 -63.7676 178.1995 -179.0934 -57.2444 61.8078 57.4675 179.3165 -61.6313 177.8104 58.8711 -60.5309 -56.4663 -175.4056 65.1924 -177.8423 60.5026 -58.9058 56.4588 -65.1963 175.3953 177.1753 55.685 -61.4787 54.2876 -67.2027 175.6336 -62.6676 175.8421 58.6783 -177.2114 61.4344 -55.7223 -54.2949 -175.6491 67.1943 62.6688 -58.6854 -175.8421 -56.1432 -178.9183 64.6566 64.1836 -58.5916 -175.0167 -178.9379 58.2869 -58.1382 56.157 -64.6451 178.9286 178.9476 58.1455 -58.2808 -64.1708 175.0271 58.6008 55.2707 177.4864 -64.9631 177.336 -60.4483 57.1022 -65.6746 56.5411 174.0917 -55.2758 -177.4925 64.9577 65.6712 -56.5454 -174.0953 -177.3365 60.4469 -57.1029 58.624 176.1472 -62.914 178.7251 -63.7517 57.1871 -64.2796 53.2435 174.1824 -58.609 62.9275 -176.1346 64.2907 -174.1728 -53.2348 -178.7191 -57.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 150.11309999999997 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846279 0.000000 4.196773 1.461367 0.000000 5.093130 2.451013 1.532773 0.000000 5.092570 2.450979 1.532631 2.528400 0.000000 6.508954 3.808589 2.527757 1.527700 2.952711 0.000000 6.508345 3.808509 2.527543 2.952838 1.527726 2.525301 0.000000 7.117880 4.286867 2.954775 2.526486 2.526250 1.526091 1.526151 0.000000 2.426324 1.469466 2.412423 3.767729 2.846631 4.939326 4.279076 5.164083 0.000000 2.425834 1.469554 2.412523 2.848093 3.767749 4.280313 4.939278 5.165047 2.408001 0.000000 1.428066 2.451781 3.759184 4.901458 4.251551 6.235379 5.739113 6.543681 1.526158 2.826773 0.000000 1.427971 2.451382 3.758885 4.251938 4.901012 5.739509 6.234934 6.543861 2.826750 1.525982 2.351200 0.000000 4.367781 2.106634 1.100087 2.145529 2.145441 2.772155 2.771652 3.322367 2.673250 2.672159 4.074298 4.073575 0.000000 5.256655 2.676462 2.176009 1.097901 2.834874 2.155440 3.386858 2.825637 4.056514 3.155920 4.999338 4.317870 3.064993 0.000000 4.988340 2.776935 2.195456 1.094193 3.492378 2.104728 3.926244 3.434511 4.135182 2.573910 5.106541 3.980696 2.477741 1.768670 0.000000 4.987498 2.777023 2.195441 3.492488 1.094218 3.926309 2.104466 3.434214 2.572498 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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 1.13229 0.85948 0.94149 0.87898 1.21767 0.95151 1.28253 0.40860 0.11414 0.43621 1.15938 0.83077 0.82888 0.79597 0.91122 0.90071 1.21348 0.08054 0.01022 0.36751 1.17433 0.81406 0.73348 0.51988 0.80814 0.89534 0.90821 -0.04496 -0.00871 0.13341 1.17423 0.81416 0.72306 0.62268 0.87787 0.89247 0.91655 0.09210 0.16060 0.21357 1.17423 0.81416 0.72304 0.62277 0.87793 0.89247 0.91658 0.09204 0.16064 0.21355 1.17425 0.81422 0.72269 0.61659 0.87169 0.89546 0.91127 0.09439 0.12685 0.19655 1.17425 0.81422 0.72269 0.61662 0.87168 0.89553 0.91124 0.09437 0.12695 0.19645 1.17425 0.81426 0.72503 0.60287 0.90440 0.86413 0.90989 0.14845 0.05041 0.19371 1.17424 0.81415 0.73341 0.60141 0.88363 0.86352 0.92337 0.05406 0.12094 0.18091 1.17424 0.81415 0.73343 0.60133 0.88366 0.86369 0.92327 0.05407 0.12109 0.18062 1.17433 0.81412 0.74380 0.60494 0.87448 0.80798 0.93746 0.11298 0.10449 0.18119 1.17433 0.81412 0.74382 0.60482 0.87454 0.80794 0.93753 0.11299 0.10440 0.18122 0.52258 0.28646 0.51550 0.26486 0.52309 0.26771 0.52309 0.26757 0.51553 0.26480 0.52004 0.27715 0.51898 0.28548 0.51899 0.28546 0.52008 0.27709 0.52044 0.27917 0.51857 0.28662 0.52066 0.26160 0.51827 0.29002 0.51830 0.28989 0.52068 0.26172 0.52054 0.26495 0.51884 0.28771 0.51879 0.28774 0.52059 0.26492 -1.8678 0.0008 0.0164 1.8678 -84.6844 -69.2828 -75.4719 -0.0017 2.5432 0.0052 -8.2047 7.1969 1.0078 -0.0017 2.5432 0.0052 -35.5008 -0.0035 1.1180 18.1564 -0.0035 12.6292 2.9978 0.0008 1.3052 0.0063 -2942.7075 -635.2703 -169.3776 -0.0108 37.2145 -0.0041 0.0109 -2.9898 -0.0007 -514.5222 -476.2007 -139.2062 0.0091 -7.3259 0.0047 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:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942743 0.000000 4.356509 1.505492 0.000000 5.272041 2.521277 1.551687 0.000000 5.269395 2.520476 1.551603 2.530635 0.000000 6.719233 3.904458 2.576932 1.548102 2.965916 0.000000 6.717117 3.903922 2.576853 2.965949 1.548093 2.529069 0.000000 7.340965 4.404721 3.030596 2.559610 2.559537 1.543494 1.543483 0.000000 2.489746 1.490974 2.494844 3.865136 2.966198 5.070355 4.423912 5.322598 0.000000 2.489823 1.491046 2.495511 2.970267 3.865041 4.427551 5.071008 5.325247 2.421729 0.000000 1.469725 2.494524 3.853184 5.013602 4.367511 6.375092 5.880830 6.697015 1.537157 2.853932 0.000000 1.469739 2.494604 3.853641 4.371071 5.012903 5.884155 6.375119 6.699155 2.853905 1.537168 2.387543 0.000000 4.561015 2.161364 1.125619 2.178341 2.178090 2.824641 2.824361 3.407285 2.772558 2.771935 4.197763 4.197344 0.000000 5.383307 2.710474 2.167484 1.109084 2.801164 2.190750 3.378188 2.843704 4.105978 3.247467 5.057982 4.400016 3.086467 0.000000 5.126338 2.799685 2.201963 1.105248 3.502111 2.165828 3.965741 3.500111 4.193981 2.650887 5.181956 4.054603 2.511235 1.782826 0.000000 5.121372 2.798221 2.201794 3.502099 1.105290 3.965838 2.166006 3.500197 2.645491 4.191904 4.049521 5.179103 2.510868 3.819344 4.363774 0.000000 5.380759 2.709794 2.167437 2.801100 1.109086 3.377992 2.190718 2.843486 3.242745 4.106755 4.395736 5.058037 3.086300 2.614470 3.819358 1.782835 0.000000 7.422168 4.697120 3.525939 2.181246 3.971978 1.107219 3.498309 2.193129 5.984587 5.029528 7.189603 6.428106 3.824890 2.510632 2.480581 5.015471 4.205508 0.000000 6.903545 4.245796 2.856081 2.182734 3.378172 1.110040 2.806345 2.175445 5.268799 4.627185 6.642918 6.153767 2.646009 3.101761 2.480262 4.197165 4.060574 1.778598 0.000000 6.901332 4.245219 2.855950 3.378127 2.182751 2.806357 1.110043 2.175475 4.624374 5.268616 6.151072 6.642247 2.645635 4.060676 4.196937 2.480536 3.101763 3.821180 2.626823 0.000000 7.418871 4.696354 3.525840 3.972034 2.181216 3.498311 1.107218 2.193119 5.024781 5.984894 6.423477 7.189100 3.824532 4.205761 5.015409 2.480710 2.510628 4.354267 3.821155 1.778611 0.000000 8.381450 5.461210 4.034071 3.520992 3.520925 2.191687 2.191658 1.107301 6.327288 6.329918 7.743005 7.745182 4.227630 3.857244 4.336914 4.337043 3.857030 2.543919 2.496744 2.496783 2.543877 0.000000 7.508514 4.588180 3.438954 2.840931 2.840808 2.179770 2.179766 1.109386 5.565612 5.568872 6.806878 6.809595 4.092297 2.675610 3.831473 3.831440 2.675307 2.507536 3.090759 3.090786 2.507537 1.781994 0.000000 3.418219 2.132814 2.737141 4.167375 2.578092 5.192602 4.031018 5.116777 1.103093 3.386761 2.148112 3.837071 3.130348 4.312491 4.738604 1.991702 2.742725 6.158746 5.466501 4.330578 4.414067 6.091071 5.286734 0.000000 2.780036 2.165710 2.781598 4.218904 3.357728 5.268709 4.608451 5.599887 1.120666 2.734971 2.178747 3.298913 2.585883 4.710400 4.433594 2.899009 3.930353 6.238415 5.229847 4.536193 5.262116 6.509413 6.040303 1.798750 0.000000 2.780189 2.165746 2.782172 3.362591 4.217868 4.612926 5.268564 5.602483 2.734988 1.120672 3.299046 2.178738 2.585106 3.935419 2.906330 4.430049 4.710253 5.268129 4.540044 5.228803 6.237582 6.512046 6.043422 3.757289 2.570152 0.000000 3.418166 2.132988 2.738409 2.583480 4.169296 4.036256 5.195498 5.121840 3.386789 1.103051 3.836998 2.147979 3.129589 2.749855 1.997354 4.738549 4.315749 4.420611 4.334083 5.468013 6.161740 6.096100 5.292959 4.233949 3.757325 1.798728 0.000000 2.061543 3.453309 4.672647 5.961546 5.011589 7.242073 6.483021 7.462779 2.187078 3.838484 1.102881 3.320577 4.876890 6.065810 6.163895 4.473917 5.101574 8.119633 7.434235 6.666791 6.927611 8.470309 7.618417 2.518037 2.479575 4.087690 4.872004 0.000000 2.119866 2.766257 4.151961 5.144480 4.499593 6.541360 6.047637 6.764774 2.175150 3.266909 1.112078 2.663555 4.744711 4.946291 5.400139 4.293509 4.247532 7.279520 6.980898 6.502026 6.503102 7.846202 6.691740 2.456800 3.097812 3.987772 4.052468 1.810295 0.000000 2.119844 2.766420 4.152492 4.502234 5.144762 6.050280 6.542211 6.767056 3.266995 2.175144 2.663565 1.112076 4.744416 4.251090 4.296723 5.398847 4.947391 6.506648 6.503983 6.981045 7.280229 7.848515 6.694687 4.052689 3.987751 3.097791 2.456610 3.654854 2.453500 0.000000 2.061546 3.453396 4.673279 5.016262 5.961074 6.487686 7.242558 7.466073 3.838412 2.187105 3.320566 1.102881 4.876244 5.107317 4.480377 6.160801 6.066393 6.934164 6.670491 7.433683 8.119557 8.473722 7.622591 4.872034 4.087473 2.479528 2.517943 4.108763 3.654866 1.810284 0.000000 2.2609414 0.4750309 0.4099796 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= 156 156 156 156 156 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 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= 6105 NPrTT= 30199 LenC2= 5796 LenP2D= 19877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.436967129911 -521.509999488030 -0.073032358119 -521.689787937794 -0.179788449764 -521.690458837182 -0.000670899387 -521.693990459739 -0.003531622558 -521.694056249029 -0.000065789290 -521.694068466684 -0.000012217654 -521.693441188548 0.000627278136 -521.693441869896 -0.000000681349 -521.693441906042 -0.000000036145 -521.693442105010 -0.000000198968 -521.693442108344 -0.000000003335 -521.693442108744 -0.000000000400 -521.693442108765 -0.000000000021 -521.693442108768 -0.000000000003 -521.693442109 15 5.198360119153e+02 -2.768839460035e+03 9.500746417701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34830687e-01 3.14698402e-04 6.44753001e-03 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 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 0.031490239 0.000069722 -0.015790753 0.001508588 -0.000017053 0.007793213 -0.006373233 -0.000040961 0.015290710 -0.010178178 -0.003260123 -0.003457454 -0.010230663 0.003345063 -0.003577946 -0.004387967 0.001104427 0.001826045 -0.004357071 -0.001220580 0.001922386 -0.006312792 0.000019250 -0.001391461 0.013381894 0.002825561 0.014041129 0.013230357 -0.002777731 0.014176244 -0.003980857 0.010652785 -0.003586112 -0.003948685 -0.010696855 -0.003566823 -0.001744364 0.000006662 -0.016167211 0.003322548 0.002025588 0.006201501 0.007305172 -0.004005396 -0.001475718 0.007325155 0.003976629 -0.001462846 0.003316363 -0.002015466 0.006251626 -0.003000517 -0.006644872 0.001585906 -0.000748796 -0.000501543 -0.008057753 -0.000743706 0.000499181 -0.008073220 -0.003039881 0.006702217 0.001586926 -0.008044306 -0.000006021 -0.001218521 -0.000259251 0.000015918 0.008101446 -0.008069169 0.002526575 0.001885628 0.001175371 0.002848051 -0.013883016 0.001212261 -0.002809866 -0.013957140 -0.008087837 -0.002572076 0.001909833 0.004770109 0.002907444 -0.003973001 -0.004666633 0.000685621 0.010564321 -0.004696601 -0.000685828 0.010492205 0.004832447 -0.002956323 -0.003990145 0.031490239 0.007173589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.705098596690 -521.705114369997 -0.000015773307 -521.705113389813 0.000000980184 -521.705117726810 -0.000004336997 -521.705117779767 -0.000000052958 -521.705117781292 -0.000000001525 -521.705117781388 -0.000000000096 -521.705117781398 -0.000000000010 -521.705117781408 -0.000000000010 -521.705117781 9 5.189728490589e+02 -2.739585994303e+03 9.359987620442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.752047 -13.987599 -9.933342 -9.933325 -9.922823 -9.914159 -9.914120 -9.889216 -9.889210 -9.887019 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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 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 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 1.13242 0.85935 0.94990 0.90066 1.17546 0.93840 1.28899 0.40279 0.14500 0.44956 1.15946 0.83078 0.82915 0.80974 0.88989 0.89080 1.20897 0.09193 0.03073 0.38762 1.17442 0.81409 0.73106 0.54667 0.78621 0.88594 0.89519 -0.03473 -0.00375 0.13851 1.17429 0.81419 0.72196 0.63793 0.86669 0.88473 0.90972 0.09247 0.15511 0.20392 1.17429 0.81419 0.72193 0.63804 0.86682 0.88464 0.90974 0.09262 0.15495 0.20393 1.17430 0.81424 0.72186 0.63249 0.85910 0.88984 0.90463 0.09223 0.12787 0.18696 1.17430 0.81424 0.72185 0.63258 0.85907 0.88992 0.90458 0.09217 0.12805 0.18692 1.17430 0.81428 0.72375 0.62110 0.89763 0.85463 0.90255 0.14750 0.05626 0.18806 1.17431 0.81418 0.73220 0.61445 0.87390 0.85236 0.91461 0.05113 0.12122 0.18485 1.17431 0.81418 0.73222 0.61439 0.87368 0.85265 0.91450 0.05111 0.12151 0.18481 1.17440 0.81413 0.74282 0.62207 0.86125 0.79611 0.93036 0.10968 0.10697 0.17842 1.17440 0.81413 0.74284 0.62196 0.86153 0.79558 0.93059 0.10981 0.10669 0.17851 0.51179 0.31957 0.51078 0.28114 0.51828 0.28118 0.51829 0.28110 0.51079 0.28110 0.51501 0.28646 0.51330 0.29596 0.51329 0.29597 0.51501 0.28647 0.51521 0.28707 0.51323 0.29648 0.51660 0.26968 0.50920 0.30580 0.50919 0.30582 0.51660 0.26979 0.51609 0.27174 0.51203 0.29834 0.51204 0.29831 0.51609 0.27171 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 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 -0.242540 -0.129077 0.066391 -0.461006 -0.461147 -0.403517 -0.403685 -0.380057 -0.333207 -0.333340 -0.336215 -0.336051 0.168637 0.208073 0.200535 0.200615 0.208107 0.198529 0.190747 0.190735 0.198515 0.197720 0.190289 0.213716 0.184998 0.184989 0.213603 0.212166 0.189629 0.189652 0.212197 0.00000 -8.44934546e-01 -4.41444926e-04 -8.86041821e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1476 -0.0011 -0.0225 2.1477 -85.3527 -69.6240 -75.6759 -0.0123 2.1642 0.0074 -8.4685 7.2602 1.2083 -0.0123 2.1642 0.0074 -46.8674 -0.0039 1.4031 18.0763 -0.0708 10.4059 2.6739 -0.0010 1.0375 0.0159 -3121.7846 -643.8492 -173.6987 -0.2839 30.8040 0.0127 -0.0182 -1.9737 -0.0212 -537.4970 -504.0207 -142.4489 0.0386 -7.2193 -0.0091 0 -521.7051178 2.97E-9 6.193E-5 -6.2961458,5.397775,0.8983708,-0.0091613,1.6090521,0.0055001 C01 [X(C10H19N1O1)] -0.8449345 -0.0004414 -0.0088604 @ 0.000197671 -0.000013486 -0.000214181 -0.000210918 -0.000013950 -0.000069784 0.000215430 0.000013335 0.000019249 0.000061349 0.000079094 0.000074132 -0.000042189 -0.000046030 0.000049674 0.000031062 -0.000026267 -0.000019682 0.000046953 0.000041429 -0.000004967 -0.000023230 -0.000007150 0.000029622 0.000047329 -0.000037442 -0.000024855 -0.000054387 0.000076286 -0.000072074 -0.000170766 0.000067192 0.000076214 -0.000158186 -0.000051499 0.000095179 -0.000034161 -0.000011838 0.000039820 -0.000009245 -0.000024218 -0.000028844 0.000041481 -0.000066900 -0.000023883 -0.000067400 0.000027574 -0.000024041 -0.000011272 0.000028297 -0.000019458 0.000001012 0.000008444 0.000016784 -0.000002515 -0.000035320 -0.000051439 -0.000000916 0.000033272 -0.000046454 -0.000004800 -0.000007652 0.000014828 0.000020268 -0.000003040 -0.000000121 -0.000034924 0.000000868 0.000059824 0.000042119 -0.000007418 -0.000008994 0.000028679 -0.000006281 0.000024188 0.000026234 0.000010520 0.000033761 -0.000067468 -0.000024902 -0.000000976 0.000019334 0.000006963 0.000034709 0.000050173 0.000025281 0.000003926 0.000050493 -0.000026814 0.000005078 0.000012792 -0.000008346 0.000032765 150.11309999999997 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000022938 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28030.inp" -scrdir="/scratch/" chk=000022938-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 000022938 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 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 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 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 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| 0.000220 0.000063 0.004957 0.002228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.9092891655 158 364 158 47 47 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 0 150.11309999999997 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942742 0.000000 4.356508 1.505492 0.000000 5.272040 2.521277 1.551687 0.000000 5.269394 2.520476 1.551603 2.530635 0.000000 6.719232 3.904458 2.576931 1.548102 2.965916 0.000000 6.717117 3.903923 2.576853 2.965949 1.548093 2.529068 0.000000 7.340965 4.404722 3.030596 2.559610 2.559537 1.543494 1.543483 0.000000 2.489746 1.490974 2.494844 3.865135 2.966197 5.070355 4.423912 5.322598 0.000000 2.489823 1.491046 2.495510 2.970266 3.865040 4.427551 5.071008 5.325247 2.421729 0.000000 1.469724 2.494524 3.853184 5.013601 4.367512 6.375091 5.880831 6.697016 1.537157 2.853932 0.000000 1.469739 2.494603 3.853640 4.371071 5.012902 5.884154 6.375119 6.699154 2.853905 1.537167 2.387543 0.000000 4.561015 2.161365 1.125620 2.178340 2.178091 2.824640 2.824362 3.407285 2.772558 2.771935 4.197763 4.197344 0.000000 5.383307 2.710475 2.167484 1.109084 2.801164 2.190749 3.378187 2.843703 4.105978 3.247467 5.057983 4.400016 3.086467 0.000000 5.126338 2.799685 2.201962 1.105248 3.502112 2.165828 3.965741 3.500112 4.193981 2.650886 5.181955 4.054602 2.511235 1.782826 0.000000 5.121372 2.798222 2.201795 3.502099 1.105289 3.965837 2.166006 3.500197 2.645491 4.191905 4.049522 5.179103 2.510868 3.819344 4.363775 0.000000 5.380758 2.709794 2.167436 2.801099 1.109086 3.377991 2.190718 2.843486 3.242745 4.106755 4.395736 5.058036 3.086300 2.614470 3.819358 1.782835 0.000000 7.422168 4.697120 3.525939 2.181247 3.971979 1.107220 3.498309 2.193129 5.984587 5.029528 7.189603 6.428105 3.824890 2.510632 2.480581 5.015472 4.205508 0.000000 6.903545 4.245796 2.856081 2.182734 3.378172 1.110040 2.806345 2.175445 5.268799 4.627185 6.642918 6.153767 2.646009 3.101760 2.480263 4.197166 4.060574 1.778599 0.000000 6.901331 4.245219 2.855950 3.378127 2.182752 2.806357 1.110043 2.175475 4.624373 5.268616 6.151072 6.642247 2.645635 4.060676 4.196937 2.480536 3.101763 3.821180 2.626822 0.000000 7.418871 4.696355 3.525840 3.972034 2.181216 3.498310 1.107218 2.193119 5.024781 5.984894 6.423478 7.189099 3.824533 4.205761 5.015409 2.480710 2.510628 4.354267 3.821155 1.778612 0.000000 8.381449 5.461210 4.034070 3.520992 3.520925 2.191687 2.191657 1.107301 6.327287 6.329917 7.743005 7.745181 4.227630 3.857243 4.336914 4.337043 3.857030 2.543920 2.496744 2.496783 2.543877 0.000000 7.508513 4.588181 3.438954 2.840931 2.840808 2.179769 2.179765 1.109385 5.565612 5.568872 6.806879 6.809595 4.092297 2.675610 3.831473 3.831439 2.675307 2.507536 3.090759 3.090786 2.507536 1.781993 0.000000 3.418219 2.132814 2.737141 4.167375 2.578092 5.192601 4.031018 5.116777 1.103093 3.386761 2.148113 3.837071 3.130348 4.312491 4.738604 1.991702 2.742724 6.158746 5.466501 4.330578 4.414066 6.091070 5.286733 0.000000 2.780036 2.165710 2.781599 4.218904 3.357729 5.268709 4.608452 5.599887 1.120666 2.734971 2.178747 3.298914 2.585884 4.710401 4.433595 2.899010 3.930354 6.238416 5.229848 4.536194 5.262116 6.509413 6.040304 1.798750 0.000000 2.780189 2.165746 2.782172 3.362591 4.217868 4.612926 5.268565 5.602483 2.734988 1.120672 3.299046 2.178737 2.585106 3.935419 2.906330 4.430050 4.710252 5.268130 4.540044 5.228804 6.237582 6.512046 6.043422 3.757289 2.570153 0.000000 3.418166 2.132988 2.738409 2.583479 4.169296 4.036255 5.195498 5.121839 3.386790 1.103051 3.836999 2.147979 3.129589 2.749855 1.997353 4.738550 4.315748 4.420611 4.334083 5.468013 6.161740 6.096099 5.292958 4.233950 3.757326 1.798728 0.000000 2.061544 3.453309 4.672648 5.961546 5.011589 7.242073 6.483021 7.462779 2.187078 3.838484 1.102881 3.320578 4.876891 6.065811 6.163895 4.473918 5.101574 8.119634 7.434235 6.666791 6.927611 8.470309 7.618418 2.518038 2.479575 4.087690 4.872005 0.000000 2.119865 2.766256 4.151960 5.144479 4.499592 6.541359 6.047637 6.764773 2.175150 3.266909 1.112079 2.663556 4.744711 4.946291 5.400138 4.293509 4.247531 7.279520 6.980898 6.502026 6.503102 7.846201 6.691740 2.456800 3.097812 3.987772 4.052468 1.810296 0.000000 2.119844 2.766419 4.152492 4.502233 5.144762 6.050280 6.542211 6.767056 3.266996 2.175145 2.663564 1.112076 4.744416 4.251091 4.296723 5.398847 4.947391 6.506648 6.503984 6.981045 7.280229 7.848515 6.694687 4.052690 3.987752 3.097792 2.456611 3.654854 2.453500 0.000000 2.061546 3.453396 4.673279 5.016262 5.961074 6.487686 7.242558 7.466073 3.838412 2.187106 3.320566 1.102881 4.876244 5.107317 4.480377 6.160802 6.066392 6.934164 6.670492 7.433683 8.119557 8.473721 7.622591 4.872034 4.087473 2.479528 2.517944 4.108764 3.654865 1.810284 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:8,6,7,4,5,9,10,11,12,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/rA:31ONCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s1s9;s1s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2609415 0.4750309 0.4099796 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= 6105 NPrTT= 30199 LenC2= 5796 LenP2D= 19877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.472076692019 -521.537955039222 -0.065878347203 -521.701383593018 -0.163428553796 -521.701172932184 0.000210660833 -521.705454767750 -0.004281835566 -521.705657476542 -0.000202708792 -521.705671705528 -0.000014228985 -521.705117536620 0.000554168907 -521.705117995722 -0.000000459102 -521.705118136810 -0.000000141088 -521.705118299029 -0.000000162219 -521.705118304271 -0.000000005242 -521.705118304674 -0.000000000403 -521.705118304712 -0.000000000039 -521.705118304717 -0.000000000005 -521.705118305 15 5.189728437441e+02 -2.739586040150e+03 9.359987889356e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914390. 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= 12561 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= 5.43D-15 1.04D-09 XBig12= 1.02D+02 2.24D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 9.95D+00 7.56D-01. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 4.64D-02 4.69D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.08D-05 3.76D-04. 42 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 4.84D-10 2.38D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 2.79D-14 1.63D-08. 1 vectors produced by pass 6 Test12= 5.43D-15 1.04D-09 XBig12= 4.91D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.26D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.149 -0.004 113.303 -0.335 -0.004 92.127 181.803 0.000 180.708 2.230 -0.009 167.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1438.900S 2017-04-28T07:55:05.000+02:00 -18.75205 -13.98760 -9.93334 -9.93332 -9.92282 -9.91416 -9.91412 -9.88922 -9.88921 -9.88702 -9.88700 -9.88677 -0.92694 -0.83169 -0.74251 -0.69281 -0.66781 -0.66493 -0.60728 -0.58166 -0.53763 -0.53422 -0.49651 -0.48989 -0.45028 -0.41495 -0.41469 -0.40786 -0.40161 -0.38798 -0.38090 -0.38046 -0.36129 -0.34804 -0.33360 -0.33171 -0.31604 -0.31039 -0.30166 -0.30015 -0.29399 -0.27415 -0.26386 -0.25207 -0.25059 -0.19641 -0.16458 0.06039 0.08215 0.09096 0.09757 0.10090 0.10722 0.11339 0.11662 0.11737 0.13002 0.14173 0.14320 0.14416 0.15431 0.15641 0.17504 0.17683 0.17861 0.18567 0.19153 0.19407 0.20121 0.20189 0.20702 0.20907 0.21247 0.22235 0.22692 0.23020 0.23421 0.24702 0.26409 0.29229 0.29719 0.30222 0.30954 0.31833 0.32487 0.33693 0.34531 0.35493 0.36591 0.37401 0.37973 0.38048 0.38881 0.40178 0.41661 0.43410 0.43466 0.44140 0.46762 0.47273 0.49106 0.49624 0.52184 0.52349 0.56000 0.57822 0.65306 0.69180 0.71851 0.72118 0.75964 0.80477 0.85461 0.86029 0.88850 0.90683 0.91871 0.93074 0.95675 0.96392 0.96536 1.00558 1.01482 1.05266 1.05825 1.06798 1.09358 1.10255 1.11564 1.12478 1.13058 1.13531 1.14277 1.16288 1.16426 1.18728 1.21633 1.24270 1.27154 1.31324 1.33369 1.41834 1.46339 1.53148 1.62530 1.71846 22.45125 22.51862 22.56205 22.59684 22.61069 22.62443 22.66430 22.66566 22.68082 22.70122 31.57454 41.53069 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 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 -0.242541 -0.129082 0.066393 -0.461006 -0.461147 -0.403516 -0.403684 -0.380053 -0.333204 -0.333337 -0.336214 -0.336050 0.168635 0.208072 0.200535 0.200615 0.208105 0.198529 0.190746 0.190733 0.198515 0.197720 0.190288 0.213716 0.184998 0.184989 0.213603 0.212166 0.189629 0.189652 0.212197 0.00000 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 -0.242541 -0.129082 0.235029 -0.052400 -0.052426 -0.014242 -0.014436 0.007955 0.065510 0.065254 0.065581 0.065798 0.00000 8.44962425e-01 4.23126761e-04 -6.25901566e-03 1.35149187e+02 -4.04890183e-03 1.13302643e+02 -3.35011550e-01 -4.19666278e-03 9.21269218e+01 -10.3309 -0.0007 -0.0007 -0.0004 13.3743 16.2799 24.7233 71.4474 140.4960 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 16.4887 71.3263 140.4903 174.3702 213.3879 228.4492 272.3972 286.3255 342.0961 377.2304 391.5588 428.0744 442.3455 465.3152 467.8559 520.5199 611.9198 758.3504 783.0467 795.9269 827.1636 841.0030 851.8831 886.5770 894.2493 910.2816 926.7768 969.9872 1015.5393 1027.4216 1050.2967 1055.7887 1059.3279 1074.9584 1092.7180 1101.1754 1116.2155 1120.8170 1142.4239 1149.3482 1189.8624 1207.2973 1240.9616 1249.4038 1256.1260 1264.4308 1268.4169 1293.5830 1299.4523 1312.2980 1328.9240 1334.2185 1339.8308 1340.2420 1349.5120 1353.4655 1366.2141 1380.3423 1384.3130 1442.9789 1448.0126 1450.4352 1460.6335 1463.0966 1465.8392 1466.1937 1471.9076 1481.8049 2801.2291 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