Gaussian 09 GINC-KIMIK2099 CBGUSER 000106717 EM64L-G09RevD.01 3-Aug-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 229.5755999999999 1 1 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28422.inp" -scrdir="/scratch/" chk=000106717.chk nprocshared=8 mem=21GB #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 000106717 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 12 10 32 11 13 13 6 7 8 9 10 17 18 11 19 20 21 22 23 24 25 26 12 27 28 29 30 31 14 15 16 33 34 35 36 37 1.7852 1.4272 0.9727 1.4214 1.3653 1.2229 1.522 1.5219 1.5219 1.522 1.5271 1.0964 1.0959 1.516 1.0915 1.0962 1.094 1.0925 1.0949 1.0962 1.0945 1.0934 1.527 1.0912 1.0934 1.0939 1.0939 1.0937 1.4895 1.498 1.3411 1.0949 1.095 1.0953 1.0856 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 2 2 2 6 6 12 3 3 3 7 7 28 1 1 1 10 10 30 3 3 4 13 13 15 14 14 14 33 33 34 14 14 36 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 32 13 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 12 27 12 27 27 7 28 29 28 29 29 10 30 31 30 31 31 4 14 14 15 16 16 33 34 35 34 35 35 36 37 37 107.6679 116.075 109.4789 109.4616 109.4728 109.4704 109.4709 109.4727 111.0672 107.4823 106.1477 111.159 111.9374 108.8187 109.2774 110.1301 108.7846 108.251 111.8707 108.5177 108.6421 110.5023 107.9894 111.131 109.9179 108.6051 108.4018 109.4936 111.0356 106.3423 107.225 114.0703 108.1818 109.9152 107.5454 113.4022 112.2852 105.3503 109.5595 104.6982 109.6792 111.2596 114.5671 106.5881 110.5199 106.4861 108.1475 110.6879 111.5931 109.2404 125.4989 109.9485 124.5526 120.321 117.3114 122.3676 110.5507 110.5484 111.9421 108.7258 107.472 107.4666 120.8191 122.6818 116.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 13 13 13 11 11 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 6 6 6 27 27 27 3 3 4 4 13 13 13 16 16 16 13 13 15 15 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 6 12 27 7 28 29 4 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 27 2 12 27 2 12 27 3 28 29 3 28 29 3 28 29 1 30 31 1 30 31 1 30 31 15 16 15 16 33 34 35 33 34 35 36 37 36 37 -72.0558 52.2518 166.4466 90.0109 -150.5819 -36.5484 -0.0114 -179.9515 -60.8285 60.9657 177.2789 179.1737 -59.0321 57.2811 59.1768 -179.0291 -62.7159 178.7488 59.9609 -58.8528 -61.2588 179.9533 61.1396 58.7424 -60.0455 -178.8592 67.6635 -170.1727 -51.5169 -52.3395 69.8243 -171.5199 -172.3394 -50.1757 68.4801 155.911 40.2949 -86.5527 -84.0788 160.305 33.4575 35.9209 -79.6952 153.4572 -60.1344 177.6704 58.389 -179.7578 58.047 -61.2344 58.319 -63.8762 176.8425 -178.4388 66.2737 -54.703 -58.4887 -173.7761 65.2472 61.0313 -54.2561 -175.2328 -60.2448 57.4805 179.3706 60.9817 178.707 -59.4029 -175.8364 -58.1111 63.779 -0.052 179.9441 -179.9927 0.0033 -60.2426 60.2004 179.9747 119.7615 -119.7954 -0.0211 -179.995 -0.0037 0.001 179.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 8986 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00245 0.00267 0.00385 0.00498 0.00551 0.00719 0.00816 0.00946 0.01061 0.01339 0.01421 0.02286 0.02839 0.02869 0.03710 0.03924 0.04260 0.04664 0.04759 0.04910 0.04948 0.05208 0.05315 0.05514 0.05640 0.05680 0.05727 0.05833 0.05904 0.06027 0.06203 0.06685 0.07215 0.07254 0.07480 0.08590 0.08879 0.11721 0.12410 0.12765 0.13775 0.14887 0.15530 0.15744 0.15807 0.15896 0.15990 0.15999 0.16000 0.16006 0.16020 0.16052 0.16085 0.16238 0.16375 0.16676 0.17212 0.18939 0.20780 0.21579 0.22329 0.23468 0.24569 0.24916 0.24965 0.25285 0.26475 0.28167 0.29630 0.29970 0.30523 0.30834 0.31219 0.31982 0.32626 0.34005 0.34096 0.34140 0.34186 0.34200 0.34233 0.34246 0.34254 0.34288 0.34302 0.34344 0.34372 0.34383 0.34451 0.34504 0.34616 0.34736 0.34849 0.35003 0.35341 0.35422 0.38227 0.42139 0.44033 0.47185 0.51149 0.52827 0.57207 0.89923 RFO step: Lambda=-1.64591607D-07. 1 2 0.00126973 0.00000082 0.00000069 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.57514 2.75969 1.88179 2.78549 2.69619 2.37661 2.93319 2.92320 2.89107 2.90794 2.93062 2.08822 2.08650 2.92980 2.08078 2.08524 2.08118 2.07718 2.08028 2.07704 2.08074 2.07405 2.90241 2.09062 2.07848 2.08735 2.07696 2.07889 2.81129 2.86151 2.57904 2.08705 2.08743 2.08232 2.06884 2.07028 1.90824 1.99441 1.92272 1.86471 1.91925 1.92884 1.92411 1.90328 2.02484 1.85558 1.85383 1.89518 1.92925 1.90099 1.99643 1.84857 1.85981 1.92011 1.92753 1.90790 1.90996 1.91226 1.89860 1.92224 1.91584 1.90474 1.90951 1.88850 1.87981 1.94086 1.90218 1.94178 1.96431 1.95756 1.83531 1.93042 1.91447 1.85586 1.90515 1.82406 1.89793 1.95567 1.95604 1.91953 1.91180 1.83895 1.85729 1.93354 1.98102 1.93409 2.09838 1.94654 2.23825 2.08128 2.03499 2.16688 1.94129 1.94512 1.92789 1.86290 1.89247 1.89187 2.11336 2.11439 2.05542 -1.64969 0.54048 2.55012 1.49305 -2.69520 -0.64578 -0.04485 3.09230 -0.71237 1.39642 -2.86374 -2.80815 -0.69936 1.32367 1.41180 -2.76259 -0.73956 -2.90534 1.26016 -0.77026 -0.84876 -2.96644 1.28633 1.25656 -0.86113 -2.89155 1.21049 -2.96345 -0.88255 -0.88135 1.22789 -2.97439 -2.99905 -0.88981 1.19110 -2.98263 1.18349 -0.91736 -0.85928 -2.97635 1.20599 1.26130 -0.85577 -2.95663 -0.84696 -3.05180 1.18974 -2.93436 1.14398 -0.89767 1.26448 -0.94036 -2.98200 -2.56556 1.70574 -0.46197 -0.48776 -2.49964 1.61584 1.61987 -0.39201 -2.55972 -0.99943 1.02183 -3.07238 1.20917 -3.05275 -0.86378 -2.99653 -0.97526 1.21370 0.00145 -3.13190 3.13815 0.00480 -1.03297 1.04362 -3.13537 2.09973 -2.10687 -0.00268 3.13407 -0.00155 0.00116 -3.13445 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00013 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00002 -0.00008 0.00005 0.00001 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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0.00006 0.00004 -0.00012 -0.00002 0.00006 0.00007 -0.00002 0.00009 0.00001 -0.00010 0.00024 0.00037 0.00033 0.00057 0.00059 0.00049 -0.00017 -0.00007 -0.00079 -0.00079 -0.00071 -0.00058 -0.00059 -0.00051 -0.00078 -0.00079 -0.00071 0.00027 0.00035 0.00050 0.00011 0.00019 0.00034 0.00040 0.00048 0.00063 0.00060 0.00064 0.00062 0.00079 0.00082 0.00080 0.00057 0.00061 0.00059 -0.00055 -0.00062 -0.00078 -0.00066 -0.00073 -0.00090 -0.00058 -0.00066 -0.00082 -0.00041 -0.00068 -0.00055 -0.00051 -0.00079 -0.00065 -0.00060 -0.00088 -0.00074 -0.00004 -0.00009 0.00008 0.00009 0.00004 0.00020 -0.00002 -0.00007 0.00010 -0.00086 -0.00080 -0.00067 -0.00074 -0.00069 -0.00056 -0.00082 -0.00077 -0.00064 0.00036 0.00037 0.00047 0.00048 0.00065 0.00067 0.00054 0.00063 0.00065 0.00052 -0.00012 -0.00012 -0.00010 -0.00011 3.57529 2.75974 1.88180 2.78549 2.69622 2.37661 2.93307 2.92334 2.89102 2.90800 2.93057 2.08822 2.08643 2.92965 2.08073 2.08530 2.08117 2.07713 2.08025 2.07706 2.08065 2.07402 2.90253 2.09061 2.07847 2.08730 2.07696 2.07886 2.81133 2.86144 2.57896 2.08699 2.08742 2.08233 2.06883 2.07026 1.90836 1.99468 1.92264 1.86468 1.91913 1.92872 1.92421 1.90351 2.02465 1.85576 1.85373 1.89516 1.92935 1.90103 1.99638 1.84879 1.85966 1.91995 1.92782 1.90775 1.90992 1.91239 1.89862 1.92223 1.91584 1.90465 1.90941 1.88854 1.88001 1.94094 1.90193 1.94180 1.96427 1.95780 1.83522 1.93040 1.91445 1.85576 1.90529 1.82405 1.89796 1.95563 1.95603 1.91944 1.91187 1.83885 1.85709 1.93376 1.98105 1.93405 2.09851 1.94649 2.23817 2.08128 2.03494 2.16694 1.94133 1.94499 1.92787 1.86295 1.89254 1.89185 2.11346 2.11440 2.05531 -1.64945 0.54085 2.55045 1.49363 -2.69462 -0.64529 -0.04502 3.09222 -0.71316 1.39563 -2.86445 -2.80873 -0.69995 1.32316 1.41102 -2.76338 -0.74027 -2.90507 1.26051 -0.76976 -0.84864 -2.96624 1.28667 1.25696 -0.86064 -2.89092 1.21109 -2.96282 -0.88193 -0.88057 1.22871 -2.97359 -2.99848 -0.88920 1.19169 -2.98317 1.18287 -0.91815 -0.85994 -2.97708 1.20509 1.26071 -0.85643 -2.95745 -0.84737 -3.05249 1.18919 -2.93488 1.14319 -0.89832 1.26388 -0.94124 -2.98275 -2.56561 1.70565 -0.46189 -0.48768 -2.49960 1.61604 1.61984 -0.39208 -2.55963 -1.00029 1.02103 -3.07306 1.20843 -3.05343 -0.86434 -2.99735 -0.97603 1.21306 0.00181 -3.13153 3.13862 0.00528 -1.03232 1.04429 -3.13483 2.10035 -2.10622 -0.00216 3.13395 -0.00167 0.00106 -3.13456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000022 0.005420 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.162488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 12 10 32 11 13 13 6 7 8 9 10 17 18 11 19 20 21 22 23 24 25 26 12 27 28 29 30 31 14 15 16 33 34 35 36 37 1.8919 1.4604 0.9958 1.474 1.4268 1.2576 1.5522 1.5469 1.5299 1.5388 1.5508 1.105 1.1041 1.5504 1.1011 1.1035 1.1013 1.0992 1.1008 1.0991 1.1011 1.0975 1.5359 1.1063 1.0999 1.1046 1.0991 1.1001 1.4877 1.5142 1.3648 1.1044 1.1046 1.1019 1.0948 1.0955 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 11 6 6 6 7 7 8 5 5 5 10 10 17 5 5 5 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 2 2 2 6 6 12 3 3 3 7 7 28 1 1 1 10 10 30 3 3 4 13 13 15 14 14 14 33 33 34 14 14 36 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 32 13 7 8 9 8 9 9 10 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 6 12 27 12 27 27 7 28 29 28 29 29 10 30 31 30 31 31 4 14 14 15 16 16 33 34 35 34 35 35 36 37 37 109.3339 114.2714 110.164 106.8398 109.9647 110.5143 110.2433 109.05 116.0146 106.3166 106.2165 108.5861 110.538 108.9188 114.3872 105.9153 106.5594 110.0141 110.4392 109.3148 109.4329 109.5645 108.782 110.1364 109.7695 109.1334 109.4067 108.203 107.705 111.203 108.9867 111.2557 112.5467 112.1599 105.1553 110.6049 109.6908 106.3327 109.157 104.5112 108.7436 112.0516 112.073 109.9808 109.5379 105.3638 106.4148 110.784 113.5043 110.8153 120.2284 111.5284 128.2426 119.2488 116.5961 124.1532 111.2275 111.447 110.46 106.7362 108.4305 108.3964 121.0866 121.1459 117.7666 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 13 13 13 11 11 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 2 2 2 6 6 6 27 27 27 3 3 4 4 13 13 13 16 16 16 13 13 15 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 11 11 11 13 13 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 6 12 27 7 28 29 4 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 12 27 2 12 27 2 12 27 3 28 29 3 28 29 3 28 29 1 30 31 1 30 31 1 30 31 15 16 15 16 33 34 35 33 34 35 36 37 36 -94.5203 30.9671 146.1112 85.5456 -154.4237 -37.0005 -2.5697 177.1755 -40.816 80.0088 -164.0803 -160.8951 -40.0702 75.8407 80.8903 -158.2848 -42.3739 -166.4639 72.2018 -44.1326 -48.6301 -169.9644 73.7012 71.9953 -49.339 -165.6734 69.356 -169.7934 -50.5661 -50.4979 70.3527 -170.42 -171.8329 -50.9823 68.245 -170.8919 67.8089 -52.5611 -49.2328 -170.532 69.098 72.267 -49.0322 -169.4022 -48.5271 -174.8554 68.1671 -168.1266 65.5451 -51.4324 72.4495 -53.8787 -170.8562 -146.996 97.732 -26.4688 -27.9466 -143.2186 92.5806 92.8115 -22.4605 -146.6614 -57.2633 58.5467 -176.0347 69.2804 -174.9095 -49.4909 -171.6886 -55.8785 69.5401 0.0833 -179.4446 179.803 0.2751 -59.1846 59.7951 -179.6435 120.3054 -120.715 -0.1535 179.5688 -0.0887 0.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.5755999999999 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054962 0.000000 7.809609 5.473876 0.000000 7.747235 4.905381 2.301931 0.000000 4.571480 2.878537 3.731722 4.378259 0.000000 3.178022 2.393606 4.884771 5.383184 1.521960 0.000000 5.482712 3.501317 2.400308 3.336222 1.521861 2.485387 0.000000 5.429897 4.260921 4.224049 5.367131 1.521910 2.485161 2.485216 0.000000 4.818131 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0 0 0 0 0 0 0 0 0 0 229.5755999999999 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129753 0.000000 7.753878 4.944477 0.000000 7.324460 4.530689 2.328965 0.000000 4.627986 3.010935 3.789175 3.810060 0.000000 3.289753 2.504888 4.985902 5.077304 1.552175 0.000000 5.516200 3.183263 2.465013 3.203584 1.546890 2.541149 0.000000 5.568074 4.493694 4.408342 4.661314 1.529890 2.475010 2.528264 0.000000 4.751727 3.042945 4.134494 3.218610 1.538816 2.531458 2.531419 2.499064 0.000000 2.807438 1.460363 5.140864 5.248553 2.631696 1.550816 2.938741 3.886115 3.316825 0.000000 6.989448 4.560166 1.474017 2.678750 2.603278 3.940456 1.550384 2.964501 3.195884 4.482413 0.000000 1.891883 2.486698 6.646691 6.742496 3.961287 2.537806 4.425456 4.994848 4.589723 1.535889 5.974326 0.000000 7.867528 4.910635 1.426764 1.257647 4.236104 5.453516 3.184621 5.054319 4.061235 5.489174 2.436670 7.001291 0.000000 8.961817 5.879901 2.409694 2.472058 5.646646 6.753156 4.473768 6.508803 5.468862 6.567927 3.752932 8.022337 1.487672 0.000000 9.732828 6.659379 2.751116 3.790424 6.380991 7.400970 4.992299 7.150271 6.516497 7.145179 4.223174 8.550711 2.589879 1.514248 0.000000 9.436296 6.374364 3.655981 2.886542 6.464559 7.543352 5.477634 7.403989 5.992733 7.289062 4.859369 8.696577 2.427696 1.364768 2.544788 0.000000 3.805895 3.427442 5.341584 5.820186 2.143390 1.105040 2.905002 2.491781 3.430665 2.172226 4.208158 2.808560 6.046637 7.333881 7.808611 8.251945 0.000000 2.801105 2.878852 5.826120 5.564659 2.141393 1.104127 3.453040 2.795676 2.577397 2.196720 4.730397 2.743582 6.136964 7.477222 8.261641 8.145336 1.797608 0.000000 5.273704 2.491034 2.505327 2.851471 2.130593 2.825581 1.101101 3.442459 2.623718 2.687150 2.187385 4.207476 2.843341 3.990085 4.620362 4.865447 3.435430 3.680467 0.000000 5.573613 3.526472 3.000467 4.214089 2.140907 2.602382 1.103463 2.840650 3.448587 2.880321 2.194580 4.198071 3.985102 5.117449 5.353821 6.229967 2.575933 3.664662 1.798280 0.000000 5.950815 4.938284 4.522027 5.274384 2.162078 2.775116 2.684981 1.101312 3.455149 4.081856 3.098905 5.099667 5.431027 6.809531 7.228889 7.844055 2.358911 3.316923 3.723656 2.570919 0.000000 6.478652 5.134450 4.136287 4.262258 2.162188 3.438009 2.848968 1.099196 2.655687 4.752471 2.705878 5.971490 4.699604 6.159955 6.857657 7.017717 3.568370 3.710871 3.750921 3.372411 1.804053 0.000000 5.256463 4.798690 5.456964 5.448796 2.153346 2.602651 3.471387 1.100838 2.788181 4.142552 4.032150 5.002019 5.989196 7.461957 8.185272 8.269316 2.600883 2.491199 4.262678 3.751774 1.801351 1.792568 0.000000 5.825227 3.815836 3.593873 2.404532 2.167949 3.480530 2.676965 2.833526 1.099124 4.211495 2.776337 5.582760 3.359314 4.786265 5.913997 5.271401 4.273939 3.641881 2.792855 3.731508 3.771014 2.555482 3.315982 0.000000 4.645526 3.674344 5.155255 4.152905 2.153815 2.809113 3.470163 2.622285 1.101080 3.821274 4.099650 4.846132 5.082040 6.497297 7.578921 6.952602 3.638333 2.422284 3.673959 4.269689 3.679416 2.800785 2.464133 1.815451 0.000000 4.261134 2.222918 4.333967 3.221849 2.144715 2.671956 2.813265 3.432621 1.097539 2.925011 3.695559 4.159620 4.062256 5.321476 6.417887 5.714720 3.727963 2.725966 2.463590 3.694152 4.275873 3.704196 3.704119 1.788190 1.814715 0.000000 3.768420 2.049716 4.700440 5.248952 2.955122 2.187494 2.702047 4.149163 3.891615 1.106309 4.204162 2.130384 5.230088 6.188191 6.550401 7.038283 2.449674 3.101781 2.443017 2.337291 4.112788 4.971350 4.623635 4.610197 4.571980 3.567099 0.000000 7.610338 5.386356 2.048156 3.691655 3.190800 4.411754 2.212210 3.119559 4.052320 5.065185 1.099884 6.471899 3.283487 4.421370 4.584507 5.631623 4.410339 5.248503 3.045578 2.382516 2.908109 2.842282 4.213062 3.693528 4.835900 4.657473 4.670754 0.000000 7.189827 4.887190 2.106940 2.349299 2.689337 4.210366 2.216050 2.842745 2.834598 4.949399 1.104580 6.438706 2.539118 3.959792 4.701301 4.865458 4.598932 4.786111 2.774898 3.067858 3.280017 2.243544 3.797393 2.127344 3.610179 3.511222 4.892604 1.805581 0.000000 2.426732 2.751171 7.017916 7.148374 4.798183 3.499087 5.011766 5.944485 5.359418 2.182875 6.548630 1.099082 7.313957 8.173048 8.626771 8.795774 3.779500 3.784878 4.610397 4.744792 6.015291 6.882092 6.040682 6.290755 5.721197 4.773534 2.441984 7.074675 7.096298 0.000000 2.442483 3.456482 7.087279 7.420681 4.263210 2.752236 4.772717 5.013938 5.133613 2.217405 6.289233 1.100100 7.619039 8.688171 9.113155 9.469968 2.584630 2.967402 4.777182 4.347932 4.930778 6.069942 4.946999 6.130858 5.303878 4.902229 2.573071 6.618960 6.796197 1.810393 0.000000 2.535307 0.995801 5.853189 5.175315 3.652078 2.972073 4.084051 5.059826 3.431143 2.021680 5.435688 2.495604 5.696253 6.644942 7.513876 6.998308 3.925945 2.996403 3.434613 4.453485 5.592881 5.718185 5.176740 4.282929 3.826061 2.523185 2.830624 6.284633 5.646353 2.706026 3.550325 0.000000 10.212980 7.224197 2.705714 4.097611 6.491838 7.618031 5.104703 7.036506 6.735964 7.553107 4.074945 8.992998 2.889724 2.173413 1.104419 3.270001 7.918935 8.495901 4.967669 5.410862 7.031331 6.646109 8.104566 6.064937 7.757569 6.812666 6.940993 4.205519 4.526567 9.165462 9.457121 8.118657 0.000000 9.191818 6.164992 2.718018 4.106231 6.095010 6.936954 4.617609 6.944587 6.423038 6.542509 4.115703 7.872984 2.897453 2.176308 1.104618 3.274814 7.275701 7.869652 4.202490 4.795665 6.919488 6.815148 7.983414 5.988944 7.513682 6.263630 5.832677 4.431176 4.813592 7.877509 8.397136 7.057971 1.772719 0.000000 10.585102 7.476995 3.844032 4.620705 7.425008 8.407942 6.049858 8.235595 7.482176 8.054512 5.316909 9.418159 3.511161 2.161870 1.101919 2.667384 8.844599 9.255543 5.598908 6.403309 8.328673 7.931526 9.260334 6.864357 8.542914 7.308004 7.450228 5.677158 5.749014 9.409846 10.022713 8.288221 1.789825 1.789601 0.000000 10.338579 7.256493 4.552492 3.981313 7.516765 8.549088 6.469458 8.468953 7.069406 8.199189 5.847570 9.564494 3.447097 2.145711 2.798002 1.094783 9.243840 9.173401 5.825677 7.152566 8.869233 8.085861 9.349569 6.363720 8.031471 6.744648 7.890785 6.550694 5.907734 9.578258 10.354284 7.861396 3.565655 3.570586 2.462088 0.000000 9.080021 6.133660 4.027426 2.568781 6.265292 7.352639 5.513494 7.224368 5.548441 7.163104 4.987805 8.551803 2.626942 2.146969 3.540630 1.095548 8.159772 7.821367 4.878656 6.395237 7.804868 6.813671 7.989463 4.803256 6.419230 5.233647 7.079803 5.877639 4.796645 8.704293 9.376887 6.644063 4.190033 4.197587 3.759858 1.875178 0.000000 0.7998856 0.1911216 0.1753699 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= 201 201 201 201 201 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49853 LenC2= 9033 LenP2D= 28687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.66D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1170.62109466145 -1170.59597190132 0.025122760122 -1170.84517027725 -0.249198375922 -1170.80945324645 0.035717030792 -1170.94584032577 -0.136387079321 -1170.95755899259 -0.011718666819 -1170.95793697612 -0.000377983532 -1170.95801590280 -0.000078926680 -1170.95802212875 -0.000006225945 -1170.95803233162 -0.000010202868 -1170.95803227895 0.000000052667 -1170.95803253971 -0.000000260763 -1170.95803262482 -0.000000085104 -1170.95803265475 -0.000000029934 -1170.95803265571 -0.000000000963 -1170.95803265578 -0.000000000069 -1170.95803265585 -0.000000000066 -1170.95803266 17 1.167406141838e+03 -5.340682352233e+03 1.698703562027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 2818572288 MDV= 2572985335 LenX= 2572985335 LenY= 2572940794 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.13742181e+00 1.97339479e+00 -1.07283787e+00 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035774537 0.013016078 0.011510195 -0.015169741 -0.020445547 0.011041446 -0.001182371 0.015061492 -0.022165397 0.032269337 -0.010886168 0.037758788 -0.002726642 -0.003483488 0.002134859 -0.002238293 0.002838912 -0.010911384 -0.003559075 0.000434150 0.004681593 0.007873771 -0.001022261 -0.001607727 -0.010933581 0.018563657 0.017108331 0.012672474 -0.005150693 -0.007065084 0.002041501 0.025655473 0.003261797 -0.022303274 -0.008816934 -0.018422110 -0.049089300 -0.018174137 -0.023118417 0.002926463 0.008032732 -0.005375220 -0.000762683 0.002432699 -0.002857028 -0.009553957 -0.015854004 0.007958532 -0.000117733 0.001904098 -0.005662443 0.005912866 -0.001052988 0.000727985 0.002754730 -0.005021421 0.003320423 -0.000064936 0.002869764 -0.004295537 -0.000717922 0.002409765 -0.004085241 -0.002549255 0.001064441 0.000726332 0.003947667 0.002272145 0.000559985 -0.003153368 0.006319959 -0.000523324 0.000133406 -0.004065495 0.000828586 0.006843983 -0.002407748 0.000473607 -0.006611371 -0.002445887 -0.000592882 -0.001164848 0.005457625 -0.003700211 0.003380085 -0.006902630 0.006059722 -0.004071038 -0.002941063 0.001696019 0.000265109 -0.000235332 -0.005652407 0.020050036 -0.002100542 0.009405166 0.000637908 0.007050633 -0.001640946 0.003793312 0.003292425 -0.005677192 -0.003599288 -0.003409920 0.000520477 -0.005736280 -0.002203981 -0.002435457 0.004027770 -0.002055813 0.006014164 0.049089300 0.011064333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.99189071116 -1170.99193551987 -0.000044808705 -1170.99193483351 0.000000686362 -1170.99193602883 -0.000001195321 -1170.99193603632 -0.000000007495 -1170.99193604617 -0.000000009853 -1170.99193604780 -0.000000001620 -1170.99193604785 -0.000000000050 -1170.99193604788 -0.000000000037 -1170.99193605 9 1.166226946257e+03 -5.320961247152e+03 1.689982435414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 2818572288 MDV= 2572985335 LenX= 2572985335 LenY= 2572940794 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.51321 0.21415 0.50771 0.27120 0.50425 0.17268 0.50573 0.21327 0.47091 0.15609 0.50538 0.24639 0.50626 0.25585 0.50831 0.25658 0.51008 0.23932 0.50699 0.23425 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.015446 -0.439664 -0.258704 -0.257698 -0.099627 -0.332659 -0.357727 -0.570529 -0.579694 -0.044546 -0.330917 -0.655471 0.159214 0.342411 -0.743568 -0.592026 0.264356 0.280755 0.339273 0.270118 0.267041 0.271415 0.276328 0.297724 0.245738 0.302361 0.260154 0.272645 0.221093 0.323071 0.280993 0.373002 0.248234 0.237883 0.235108 0.250599 0.258759 1.00000 2.14096893e+00 1.64429586e+00 -9.24319863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4418 4.1794 -2.3494 7.2526 -63.0136 -83.4946 -93.4249 9.9028 -4.9675 1.0660 16.9641 -3.5169 -13.4472 9.9028 -4.9675 1.0660 -164.3251 50.9381 -6.6741 -15.2117 -24.3497 -29.3056 -7.3419 0.9854 0.0373 15.8199 -5577.5869 -1153.5223 -602.8811 476.9337 -108.0184 246.8079 -1.1526 -4.1952 0.3627 -1114.5277 -1018.6057 -278.6355 13.9796 -16.8329 75.0672 0 -1170.991936 7.583E-9 2.176E-5 12.6123895,-2.6147212,-9.9976683,7.3625218,-3.6932505,0.7925093 C01 [X(C11H21Cl1N1O3)] 1.4362152 1.7675091 -0.9583494 @ 0.000027992 0.000002379 0.000020808 -0.000032642 0.000029734 0.000009660 0.000012192 0.000009623 0.000009981 -0.000015935 -0.000020791 0.000000296 0.000038554 0.000054598 0.000028095 0.000009583 0.000022570 0.000016371 -0.000059013 0.000032183 -0.000012223 -0.000018985 -0.000021009 -0.000013169 0.000082556 -0.000025510 0.000019389 -0.000029114 0.000013386 0.000026244 0.000029204 -0.000055362 -0.000000229 -0.000015882 0.000004227 -0.000049738 -0.000028440 0.000034217 0.000006839 -0.000029460 -0.000040686 -0.000006803 0.000000043 0.000029970 -0.000000257 0.000023748 0.000027710 -0.000043051 0.000013410 -0.000017866 -0.000004862 -0.000027201 0.000009615 -0.000000669 -0.000018629 0.000014259 -0.000021361 0.000034899 -0.000018285 -0.000009228 -0.000002744 -0.000001059 -0.000000444 0.000024290 0.000006088 -0.000005804 -0.000012871 0.000002922 -0.000001407 -0.000007505 -0.000022924 -0.000004733 -0.000013921 -0.000020064 -0.000018493 -0.000028683 0.000004182 0.000027885 0.000003403 0.000000258 0.000005952 0.000001807 -0.000002689 0.000001153 0.000001621 0.000003219 -0.000028887 0.000025853 -0.000004482 0.000012472 0.000010345 -0.000011154 0.000017087 -0.000007594 -0.000002980 0.000017023 0.000012683 -0.000017398 -0.000001978 0.000004934 -0.000011321 0.000006150 0.000002325 -0.000003379 -0.000003395 -0.000001083 0.000001272 0.000009814 -0.000009740 -0.000005453 -0.000008489 229.5755999999999 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000106717 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H21ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.5755999999999 1 1 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31525.inp" -scrdir="/scratch/" chk=000106717-Freq.chk nprocshared=8 mem=21GB #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 000106717 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000059 0.051753 0.020473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.810563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.7598946701 210 480 210 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.5755999999999 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.129753 0.000000 7.753878 4.944478 0.000000 7.324460 4.530689 2.328964 0.000000 4.627986 3.010935 3.789174 3.810059 0.000000 3.289754 2.504889 4.985903 5.077304 1.552176 0.000000 5.516200 3.183264 2.465013 3.203583 1.546889 2.541149 0.000000 5.568075 4.493695 4.408342 4.661314 1.529891 2.475010 2.528264 0.000000 4.751728 3.042945 4.134494 3.218610 1.538817 2.531458 2.531419 2.499064 0.000000 2.807438 1.460363 5.140864 5.248553 2.631695 1.550816 2.938741 3.886116 3.316826 0.000000 6.989448 4.560166 1.474018 2.678750 2.603277 3.940456 1.550384 2.964501 3.195884 4.482412 0.000000 1.891884 2.486697 6.646691 6.742495 3.961287 2.537806 4.425455 4.994849 4.589723 1.535889 5.974325 0.000000 7.867528 4.910635 1.426765 1.257647 4.236103 5.453516 3.184621 5.054319 4.061235 5.489174 2.436670 7.001290 0.000000 8.961818 5.879902 2.409695 2.472058 5.646646 6.753157 4.473768 6.508803 5.468863 6.567928 3.752932 8.022337 1.487673 0.000000 9.732828 6.659379 2.751116 3.790423 6.380990 7.400969 4.992299 7.150271 6.516497 7.145179 4.223174 8.550710 2.589879 1.514247 0.000000 9.436296 6.374364 3.655981 2.886542 6.464558 7.543353 5.477634 7.403989 5.992733 7.289062 4.859369 8.696577 2.427696 1.364768 2.544788 0.000000 3.805896 3.427442 5.341584 5.820185 2.143390 1.105038 2.905002 2.491781 3.430664 2.172225 4.208157 2.808560 6.046636 7.333881 7.808610 8.251945 0.000000 2.801106 2.878853 5.826121 5.564659 2.141394 1.104128 3.453040 2.795676 2.577397 2.196720 4.730397 2.743582 6.136964 7.477223 8.261641 8.145336 1.797608 0.000000 5.273704 2.491034 2.505328 2.851471 2.130593 2.825581 1.101102 3.442460 2.623718 2.687150 2.187385 4.207475 2.843341 3.990085 4.620362 4.865447 3.435429 3.680467 0.000000 5.573613 3.526473 3.000467 4.214089 2.140906 2.602382 1.103463 2.840650 3.448587 2.880321 2.194580 4.198071 3.985102 5.117449 5.353821 6.229967 2.575933 3.664663 1.798281 0.000000 5.950816 4.938284 4.522026 5.274384 2.162078 2.775116 2.684981 1.101312 3.455149 4.081856 3.098905 5.099667 5.431027 6.809532 7.228889 7.844055 2.358911 3.316923 3.723656 2.570918 0.000000 6.478653 5.134450 4.136287 4.262258 2.162189 3.438009 2.848968 1.099197 2.655687 4.752471 2.705878 5.971490 4.699603 6.159955 6.857657 7.017717 3.568370 3.710871 3.750921 3.372411 1.804053 0.000000 5.256463 4.798689 5.456964 5.448796 2.153346 2.602651 3.471388 1.100838 2.788180 4.142551 4.032150 5.002019 5.989196 7.461957 8.185272 8.269316 2.600883 2.491198 4.262678 3.751774 1.801351 1.792569 0.000000 5.825227 3.815836 3.593874 2.404532 2.167949 3.480531 2.676966 2.833526 1.099124 4.211495 2.776337 5.582759 3.359314 4.786266 5.913997 5.271402 4.273939 3.641881 2.792855 3.731509 3.771014 2.555482 3.315981 0.000000 4.645527 3.674344 5.155255 4.152905 2.153815 2.809113 3.470162 2.622285 1.101080 3.821274 4.099649 4.846132 5.082040 6.497297 7.578920 6.952602 3.638332 2.422284 3.673959 4.269689 3.679416 2.800785 2.464132 1.815450 0.000000 4.261134 2.222917 4.333967 3.221849 2.144715 2.671956 2.813265 3.432621 1.097540 2.925011 3.695559 4.159619 4.062255 5.321476 6.417886 5.714720 3.727963 2.725966 2.463590 3.694151 4.275873 3.704196 3.704119 1.788190 1.814716 0.000000 3.768421 2.049717 4.700440 5.248951 2.955122 2.187494 2.702047 4.149163 3.891615 1.106310 4.204161 2.130384 5.230088 6.188191 6.550400 7.038283 2.449674 3.101782 2.443017 2.337291 4.112788 4.971350 4.623635 4.610197 4.571981 3.567099 0.000000 7.610339 5.386357 2.048156 3.691655 3.190800 4.411754 2.212211 3.119559 4.052320 5.065185 1.099884 6.471899 3.283487 4.421370 4.584507 5.631624 4.410339 5.248503 3.045579 2.382516 2.908109 2.842282 4.213062 3.693528 4.835900 4.657473 4.670754 0.000000 7.189828 4.887190 2.106940 2.349299 2.689337 4.210367 2.216051 2.842745 2.834598 4.949399 1.104581 6.438706 2.539118 3.959793 4.701300 4.865458 4.598932 4.786111 2.774899 3.067858 3.280018 2.243544 3.797394 2.127344 3.610179 3.511222 4.892604 1.805581 0.000000 2.426732 2.751170 7.017915 7.148373 4.798183 3.499086 5.011765 5.944485 5.359418 2.182874 6.548629 1.099081 7.313956 8.173048 8.626770 8.795773 3.779499 3.784878 4.610396 4.744791 6.015290 6.882091 6.040681 6.290754 5.721196 4.773533 2.441984 7.074675 7.096298 0.000000 2.442484 3.456482 7.087279 7.420681 4.263209 2.752235 4.772716 5.013938 5.133613 2.217405 6.289232 1.100100 7.619038 8.688171 9.113154 9.469968 2.584630 2.967402 4.777181 4.347931 4.930777 6.069942 4.946998 6.130858 5.303877 4.902228 2.573071 6.618959 6.796197 1.810393 0.000000 2.535307 0.995800 5.853189 5.175314 3.652077 2.972073 4.084050 5.059827 3.431143 2.021680 5.435687 2.495603 5.696252 6.644942 7.513875 6.998307 3.925945 2.996403 3.434612 4.453485 5.592881 5.718185 5.176739 4.282928 3.826061 2.523184 2.830624 6.284633 5.646352 2.706025 3.550325 0.000000 10.212980 7.224197 2.705714 4.097610 6.491837 7.618031 5.104703 7.036506 6.735964 7.553107 4.074945 8.992997 2.889724 2.173412 1.104419 3.270001 7.918935 8.495902 4.967669 5.410862 7.031331 6.646108 8.104566 6.064938 7.757569 6.812666 6.940993 4.205519 4.526566 9.165461 9.457121 8.118656 0.000000 9.191818 6.164992 2.718018 4.106231 6.095009 6.936954 4.617609 6.944587 6.423038 6.542509 4.115703 7.872983 2.897453 2.176308 1.104618 3.274815 7.275700 7.869653 4.202490 4.795665 6.919488 6.815148 7.983414 5.988944 7.513682 6.263629 5.832676 4.431176 4.813592 7.877508 8.397136 7.057971 1.772720 0.000000 10.585103 7.476995 3.844032 4.620705 7.425007 8.407942 6.049858 8.235595 7.482177 8.054513 5.316909 9.418158 3.511161 2.161870 1.101919 2.667384 8.844599 9.255543 5.598908 6.403310 8.328673 7.931526 9.260335 6.864358 8.542913 7.308004 7.450228 5.677158 5.749014 9.409846 10.022713 8.288220 1.789825 1.789602 0.000000 10.338579 7.256493 4.552492 3.981313 7.516765 8.549089 6.469458 8.468954 7.069407 8.199189 5.847570 9.564493 3.447097 2.145711 2.798002 1.094783 9.243840 9.173402 5.825677 7.152566 8.869233 8.085861 9.349569 6.363720 8.031471 6.744647 7.890785 6.550694 5.907734 9.578257 10.354284 7.861395 3.565655 3.570586 2.462089 0.000000 9.080020 6.133659 4.027426 2.568781 6.265291 7.352639 5.513494 7.224368 5.548440 7.163104 4.987804 8.551802 2.626941 2.146969 3.540630 1.095548 8.159771 7.821367 4.878656 6.395237 7.804867 6.813670 7.989462 4.803256 6.419230 5.233646 7.079803 5.877639 4.796644 8.704292 9.376887 6.644063 4.190033 4.197587 3.759858 1.875178 0.000000 C11H21ClNO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.5755999999999 AuxInfo=1/0/N:16,15,8,9,7,11,12,6,14,10,13,1,5,2,4,3/E:(3,4)/CRV:1.3,9.3,11.3,13.4,15.1/rA:37ClOOO1N4CCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s2s6;s3s7;s1s10;s3s4;s13;s14;s14;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s2;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7998855 0.1911216 0.1753698 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= 10153 NPrTT= 49853 LenC2= 9033 LenP2D= 28687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.66D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1170.67320430452 -1170.62715069882 0.046053605695 -1170.86527864001 -0.238127941182 -1170.87554188671 -0.010263246701 -1170.98688583200 -0.111343945293 -1170.99127324799 -0.004387415989 -1170.99166321441 -0.000389966420 -1170.99184134691 -0.000178132506 -1170.99185401743 -0.000012670511 -1170.99190426364 -0.000050246214 -1170.99190421356 0.000000050078 -1170.99190451164 -0.000000298079 -1170.99190458068 -0.000000069039 -1170.99190464081 -0.000000060132 -1170.99190464245 -0.000000001634 -1170.99190464263 -0.000000000178 -1170.99190464262 0.000000000005 -1170.99190464 17 1.166227315283e+03 -5.320961572436e+03 1.689982457841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284166. IVT= 154216 IEndB= 154216 NGot= 2818572288 MDV= 2572984983 LenX= 2572984983 LenY= 2572940442 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140789. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 1.64D+02 6.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 3.81D+01 1.46D+00. 111 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 1.20D-01 4.20D-02. 111 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 2.12D-05 4.15D-04. 55 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 1.41D-09 3.22D-06. 3 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 6.62D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.070 17.992 130.585 2.767 -11.996 133.239 235.663 37.504 212.899 12.192 -37.119 258.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1810.600S Thu Aug 3 22:43:50 2017 -100.82640 -18.92841 -18.91123 -18.87678 -14.28414 -10.14242 -10.12609 -10.11234 -10.10495 -10.10195 -10.10147 -10.09778 -10.07686 -10.03253 -10.00904 -9.98453 -9.30483 -7.13059 -7.11725 -7.11647 -1.12710 -1.09167 -1.07456 -1.04782 -0.91342 -0.86748 -0.85723 -0.83773 -0.82692 -0.79518 -0.76860 -0.72320 -0.71844 -0.69436 -0.67221 -0.64082 -0.62481 -0.61716 -0.60551 -0.58687 -0.57709 -0.56889 -0.55120 -0.54533 -0.53571 -0.53332 -0.52713 -0.51817 -0.50876 -0.50388 -0.50297 -0.49830 -0.49136 -0.48297 -0.47612 -0.47121 -0.44966 -0.43940 -0.43354 -0.43266 -0.41646 -0.39717 -0.38761 -0.38235 -0.37457 -0.34788 -0.33839 -0.19610 -0.16850 -0.14129 -0.10110 -0.09154 -0.08757 -0.08057 -0.07735 -0.07356 -0.06364 -0.05338 -0.04339 -0.03190 -0.01866 -0.01730 -0.01081 -0.00311 0.00360 0.00982 0.01799 0.02338 0.02507 0.02948 0.03321 0.04426 0.04709 0.05262 0.06418 0.06998 0.07638 0.08066 0.09216 0.09298 0.10275 0.10857 0.12285 0.12930 0.12992 0.13703 0.14748 0.14986 0.15395 0.16261 0.16708 0.17707 0.18049 0.18811 0.20055 0.20769 0.21147 0.22180 0.22333 0.23256 0.24298 0.24595 0.25309 0.26574 0.27068 0.28482 0.29039 0.31055 0.32810 0.33711 0.34395 0.36103 0.37836 0.41419 0.42203 0.45844 0.47090 0.48985 0.49108 0.49947 0.52486 0.53857 0.56290 0.57897 0.61487 0.61981 0.63364 0.65864 0.67722 0.69372 0.71322 0.71531 0.73306 0.74674 0.77191 0.77760 0.79174 0.81279 0.82208 0.82848 0.84428 0.85864 0.86424 0.87466 0.89356 0.91737 0.93053 0.95238 0.96573 0.97828 0.98493 0.99471 1.02233 1.03261 1.03768 1.05514 1.07674 1.08895 1.11356 1.12260 1.13525 1.14374 1.16891 1.18795 1.23613 1.27244 1.42585 1.55188 1.59724 1.65044 5.77790 5.78030 5.79962 8.55081 22.21457 22.28652 22.35465 22.40060 22.42703 22.44168 22.44355 22.45909 22.47913 22.53429 22.58644 31.30400 41.35779 41.40266 41.44074 217.42583 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.015426 -0.439659 -0.258718 -0.257711 -0.099346 -0.332699 -0.357836 -0.570521 -0.579865 -0.044573 -0.330748 -0.655473 0.159177 0.342535 -0.743599 -0.592038 0.264349 0.280745 0.339245 0.270131 0.267020 0.271395 0.276329 0.297742 0.245754 0.302363 0.260137 0.272603 0.221041 0.323086 0.281010 0.373005 0.248216 0.237884 0.235102 0.250598 0.258744 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O O N C C C C C C C C C C C -0.015426 -0.066654 -0.258718 -0.257711 -0.099346 0.212395 0.251540 0.244223 0.265995 0.215564 0.162896 -0.051377 0.159177 0.342535 -0.022397 -0.082696 1.00000 1.24161748e+00 1.92412028e+00 -9.27841626e-01 1.67069639e+02 1.79917061e+01 1.30584908e+02 2.76675756e+00 -1.19958122e+01 1.33239312e+02 -12.1854 -8.7449 0.0007 0.0008 0.0017 2.8385 14.3422 21.7985 40.3650 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7576 21.5851 40.2464 58.9124 76.3868 79.0186 123.0422 136.8422 159.9424 164.7376 176.5551 197.8796 215.2277 251.8947 272.4971 277.5821 303.6526 320.9719 345.0627 370.8100 380.1942 381.6750 406.5645 429.6096 448.0510 465.0526 506.1405 518.7197 564.3338 593.5718 623.3822 665.9334 716.5571 750.5874 781.0126 830.3666 843.8811 864.5957 888.8857 920.0988 928.6708 957.9322 978.7180 991.8830 1009.6995 1011.7656 1032.3144 1043.9655 1055.6595 1066.7874 1070.7077 1078.9674 1119.5109 1147.4378 1170.4703 1203.6682 1210.8934 1232.0879 1263.7603 1283.3795 1289.7595 1304.3782 1312.3048 1342.9778 1352.5998 1368.7415 1388.8491 1392.4598 1403.6710 1420.7411 1425.2508 1437.9729 1442.4756 1442.8867 1455.2650 1460.3988 1468.4386 1472.1148 1472.5881 1474.9279 1487.8216 1501.2506 1607.8849 1644.2710 2996.1628 3015.1101 3022.4540 3024.0332 3027.2375 3032.3391 3034.2814 3068.2836 3078.1134 3092.7576 3106.7808 3109.7040 3111.0938 3124.3853 3137.5979 3149.6627 3151.0061 3153.2862 3165.3790 3223.2038 3485.1576 4.6212 5.9793 4.3562 3.7819 6.0872 5.2314 4.6806 2.8985 3.4489 1.1062 3.4211 3.7528 1.1356 2.9300 2.6117 1.1397 3.0131 3.2270 3.2037 2.3608 2.7400 3.0711 3.1161 1.4343 1.8541 2.6257 4.2080 3.0713 3.7501 3.8859 1.4683 4.1870 2.8805 5.0333 2.2632 3.2737 1.8812 2.0961 3.3670 2.5771 2.3971 2.7527 1.9103 2.9144 1.3035 1.3919 2.8748 1.9550 1.5166 1.6165 1.8728 4.3838 1.4363 1.4970 1.5074 1.5260 1.6481 1.2936 1.2414 1.3591 2.9226 1.1979 1.2810 1.2930 1.2492 1.1268 1.3110 1.2741 1.1619 1.2566 1.1563 1.1182 1.0835 1.0813 1.0879 1.0444 1.0789 1.0699 1.0638 1.0766 1.0528 1.0522 8.8033 5.0809 1.0372 1.0586 1.0769 1.0447 1.0512 1.0379 1.0603 1.0587 1.0974 1.1065 1.1049 1.0925 1.0697 1.1052 1.1052 1.1053 1.1051 1.1114 1.1045 1.1162 1.0661 0.0005 0.0016 0.0042 0.0077 0.0209 0.0192 0.0417 0.0320 0.0520 0.0177 0.0628 0.0866 0.0310 0.1095 0.1143 0.0517 0.1637 0.1959 0.2248 0.1913 0.2334 0.2636 0.3035 0.1560 0.2193 0.3346 0.6351 0.4869 0.7037 0.8067 0.3362 1.0940 0.8714 1.6707 0.8134 1.3299 0.7893 0.9232 1.5674 1.2855 1.2180 1.4882 1.0781 1.6894 0.7829 0.8395 1.8050 1.2554 0.9958 1.0839 1.2650 3.0069 1.0606 1.1613 1.2167 1.3026 1.4238 1.1570 1.1681 1.3189 2.8645 1.2008 1.2998 1.3740 1.3466 1.2438 1.4900 1.4556 1.3488 1.4944 1.3839 1.3623 1.3283 1.3264 1.3574 1.3123 1.3708 1.3661 1.3591 1.3799 1.3732 1.3972 13.4093 8.0935 5.4858 5.6701 5.7964 5.6286 5.6761 5.6231 5.7517 5.8723 6.1262 6.2355 6.2835 6.2246 6.1000 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