Gaussian 09 GINC-KIMIK2026 CBGUSER 000117287 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13032.inp" -scrdir="/scratch/" chk=000117287.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 000117287 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 10 3 5 6 7 4 10 13 8 11 14 9 15 16 17 18 19 20 21 22 9 23 24 12 25 26 27 28 29 30 1.23 1.558 1.5534 1.5433 1.5458 1.5511 1.5052 1.1004 1.5083 1.5344 1.098 1.4987 1.0979 1.0972 1.0952 1.0961 1.0957 1.097 1.0941 1.0936 1.3391 1.087 1.0861 1.5048 1.0959 1.0946 1.0961 1.0924 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 8 8 11 2 2 2 9 9 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 9 5 5 8 1 1 3 4 4 4 25 25 26 10 10 10 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 7 6 7 7 4 10 13 10 13 13 8 11 14 11 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 8 24 24 3 12 12 25 26 27 26 27 27 28 29 30 29 30 30 108.3171 110.6803 112.2544 108.0023 109.5787 107.9214 113.034 111.3928 107.2109 109.5112 108.0179 107.4391 112.7661 110.558 109.9426 109.4121 106.9903 106.9475 113.9745 110.2455 109.7966 107.4405 108.7546 106.3215 111.811 110.916 111.2016 107.3369 107.7557 107.6212 110.3809 112.3498 112.7811 105.8559 106.9062 108.1891 123.6624 117.8058 118.5302 123.2221 117.5667 119.211 121.6375 121.6415 116.7209 111.4847 111.2186 110.999 108.0999 107.7171 107.1346 109.9063 109.7413 109.5719 110.1658 108.7037 108.7265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 13 13 13 2 2 4 4 13 13 3 3 11 11 14 14 3 3 3 8 8 8 14 14 14 2 2 15 15 16 16 4 4 23 23 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 4 10 13 4 10 13 4 10 13 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 11 14 8 11 14 8 11 14 1 12 1 12 1 12 9 23 9 23 9 23 25 26 27 25 26 27 25 26 27 8 24 8 24 8 24 5 24 5 24 28 29 30 28 29 30 -57.3298 178.8668 61.589 -175.5548 60.6418 -56.6359 63.7921 -60.0113 -177.2891 45.768 -75.138 168.0471 165.684 44.778 -72.0369 -76.9943 162.0997 45.2848 -65.4089 174.8187 55.0923 176.1746 56.4021 -63.3242 57.7883 -61.9841 178.2895 -170.4272 71.6756 -50.922 -50.0331 -167.9304 69.4721 67.3392 -50.558 -173.1556 39.5689 162.4124 -79.7312 164.4003 -72.7561 45.1003 -78.8817 43.9619 161.8183 62.8958 -117.2065 -62.8821 117.0156 -179.9649 -0.0671 -9.5002 170.9701 -132.9815 47.4888 111.4975 -68.0321 -59.7269 61.0015 -179.8187 65.0485 -174.2231 -55.0433 -179.4032 -58.6748 60.505 -18.111 161.7678 104.3462 -75.7749 -140.9608 38.9181 -1.3699 178.7531 178.1566 -1.7204 119.7506 -118.9512 0.3633 -60.1471 61.1511 -179.5344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5729 LenP2D= 20035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.61D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00218 0.00277 0.00311 0.00426 0.00687 0.00802 0.01284 0.01321 0.01784 0.02784 0.03075 0.03691 0.04034 0.04421 0.04814 0.04985 0.05245 0.05296 0.05329 0.05440 0.05511 0.05543 0.05544 0.05611 0.05973 0.06094 0.06815 0.07102 0.07244 0.09286 0.09590 0.11388 0.13819 0.15615 0.15818 0.15961 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16017 0.16034 0.16052 0.16115 0.16220 0.16868 0.16941 0.18145 0.21343 0.24770 0.25107 0.26569 0.26744 0.28052 0.28328 0.28700 0.29207 0.30697 0.31814 0.31927 0.32860 0.33589 0.33743 0.33924 0.33962 0.34057 0.34094 0.34128 0.34140 0.34185 0.34246 0.34272 0.34394 0.34406 0.34458 0.34517 0.34842 0.35148 0.35290 0.55064 0.86308 RFO step: Lambda=-1.98003341D-07. 1 2 3 0.00173171 0.00000203 0.00000000 0.00000163 0.00000048 0.00000048 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 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 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 2.38774 2.99678 2.94484 2.93003 2.93305 2.94644 2.90255 2.09929 2.86940 2.93207 2.09915 2.86631 2.10136 2.09713 2.08968 2.09093 2.09297 2.09125 2.08497 2.08590 2.56668 2.07857 2.07670 2.87912 2.09124 2.08891 2.08956 2.09394 2.08855 2.08145 1.86782 1.92880 1.94967 1.89825 1.91357 1.90485 1.95129 1.95813 1.85372 1.92773 1.88569 1.88307 1.93397 1.94410 1.87227 1.92724 1.91175 1.87248 1.98039 1.91703 1.89290 1.91153 1.91239 1.84459 1.94954 1.92071 1.94740 1.87356 1.89255 1.87710 1.91308 1.94517 1.94542 1.89183 1.88037 1.88598 2.16488 2.02905 2.08911 2.14757 2.04683 2.08879 2.12048 2.11197 2.05054 1.93664 1.94252 1.93178 1.89556 1.87971 1.87531 1.90900 1.93501 1.92989 1.86198 1.90603 1.92051 -1.09644 3.00994 0.95648 3.12252 0.94572 -1.10774 0.99815 -1.17866 3.05107 0.80901 -1.33690 2.93827 2.89302 0.74712 -1.26090 -1.30856 2.82872 0.82070 -1.20763 2.99630 0.91398 3.03002 0.95076 -1.13156 0.94298 -1.13628 3.06459 3.02367 0.92938 -1.17936 -1.19200 2.99689 0.88815 0.88554 -1.20875 2.96569 0.80129 2.95414 -1.28480 2.99492 -1.13542 0.90883 -1.23236 0.92049 2.96474 1.32705 -1.83549 -0.86272 2.25792 -2.92023 0.20041 -0.23172 2.89131 -2.39426 0.72878 1.83050 -1.32965 -1.04364 1.06943 -3.12954 1.11305 -3.05707 -0.97285 -3.08776 -0.97468 1.10953 -0.28300 2.85704 1.86594 -1.27721 -2.40138 0.73866 -0.03372 3.10946 3.12703 -0.01297 1.98224 -2.25241 -0.11739 -1.13851 0.91003 3.04505 -0.00005 -0.00006 0.00000 0.00004 -0.00004 -0.00001 0.00010 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00009 -0.00059 0.00006 0.00012 -0.00019 0.00016 0.00053 0.00000 -0.00001 0.00017 0.00001 0.00014 -0.00003 -0.00007 -0.00001 -0.00004 -0.00001 -0.00015 0.00004 -0.00003 -0.00009 0.00001 -0.00006 0.00001 -0.00005 -0.00001 -0.00007 0.00008 0.00000 -0.00010 -0.00033 -0.00033 0.00039 0.00001 0.00044 -0.00017 0.00037 0.00039 0.00009 -0.00043 -0.00013 -0.00031 0.00019 -0.00001 0.00011 0.00004 -0.00029 -0.00005 -0.00020 -0.00067 0.00062 0.00018 0.00002 0.00007 -0.00021 0.00016 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0.00007 0.00002 -0.00003 -0.00008 0.00000 0.00005 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00009 -0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00052 -0.00019 -0.00021 -0.00008 -0.00005 -0.00014 0.00008 0.00030 -0.00027 0.00003 0.00004 0.00013 -0.00009 -0.00006 0.00015 -0.00014 0.00001 -0.00014 -0.00022 0.00009 0.00008 0.00010 0.00011 0.00001 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00013 0.00022 -0.00031 -0.00011 -0.00001 0.00008 0.00004 -0.00003 0.00000 -0.00010 0.00007 0.00003 -0.00019 0.00004 0.00014 0.00000 -0.00009 0.00002 0.00004 -0.00001 0.00004 0.00004 0.00014 0.00001 -0.00007 -0.00014 0.00001 -0.00015 0.00026 -0.00001 -0.00019 0.00022 -0.00005 -0.00036 0.00005 -0.00022 0.00064 0.00080 0.00074 0.00115 0.00131 0.00125 0.00092 0.00108 0.00102 -0.00050 -0.00051 -0.00045 -0.00067 -0.00068 -0.00062 -0.00042 -0.00043 -0.00037 -0.00152 -0.00160 -0.00164 -0.00169 -0.00178 -0.00182 -0.00202 -0.00211 -0.00214 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0.00002 -0.00022 0.00017 0.00005 -0.00010 -0.00013 -0.00007 0.00015 0.00010 0.00005 -0.00052 0.00008 0.00026 -0.00015 -0.00006 0.00037 -0.00014 0.00026 0.00010 0.00019 0.00058 0.00042 0.00020 0.00059 0.00043 0.00235 0.00291 0.00279 0.00228 0.00285 0.00272 0.00211 0.00267 0.00254 -0.00043 -0.00038 -0.00045 -0.00001 0.00004 -0.00003 -0.00020 -0.00015 -0.00022 -0.00032 -0.00047 -0.00013 -0.00039 -0.00054 -0.00020 -0.00054 -0.00069 -0.00036 -0.00170 -0.00130 -0.00138 -0.00145 -0.00104 -0.00113 -0.00223 -0.00183 -0.00191 0.00003 -0.00005 -0.00009 -0.00016 0.00059 0.00052 0.00159 0.00255 0.00136 0.00232 0.00157 0.00253 0.00006 0.00010 0.00004 0.00053 0.00057 0.00051 0.00009 0.00012 0.00006 -0.00280 -0.00355 -0.00400 -0.00475 -0.00357 -0.00432 0.00077 0.00154 -0.00021 0.00056 -0.00283 -0.00329 -0.00258 -0.00275 -0.00321 -0.00250 2.38765 2.99631 2.94481 2.93028 2.93282 2.94652 2.90315 2.09930 2.86935 2.93216 2.09916 2.86650 2.10135 2.09701 2.08965 2.09090 2.09294 2.09113 2.08501 2.08591 2.56662 2.07859 2.07663 2.87904 2.09118 2.08888 2.08953 2.09402 2.08847 2.08134 1.86748 1.92899 1.94987 1.89806 1.91392 1.90463 1.95152 1.95861 1.85410 1.92702 1.88559 1.88279 1.93429 1.94400 1.87231 1.92742 1.91132 1.87243 1.98005 1.91615 1.89361 1.91179 1.91251 1.84476 1.94934 1.92085 1.94738 1.87355 1.89265 1.87709 1.91319 1.94499 1.94549 1.89199 1.88043 1.88579 2.16497 2.02880 2.08928 2.14727 2.04710 2.08881 2.12026 2.11214 2.05059 1.93654 1.94239 1.93172 1.89570 1.87981 1.87536 1.90847 1.93509 1.93015 1.86183 1.90597 1.92088 -1.09658 3.01019 0.95658 3.12271 0.94630 -1.10732 0.99835 -1.17807 3.05151 0.81136 -1.33399 2.94106 2.89530 0.74996 -1.25818 -1.30645 2.83139 0.82325 -1.20806 2.99592 0.91353 3.03000 0.95080 -1.13159 0.94278 -1.13643 3.06437 3.02335 0.92892 -1.17949 -1.19239 2.99636 0.88795 0.88500 -1.20944 2.96533 0.79959 2.95284 -1.28618 2.99347 -1.13646 0.90771 -1.23459 0.91866 2.96283 1.32708 -1.83554 -0.86280 2.25776 -2.91964 0.20093 -0.23013 2.89386 -2.39290 0.73110 1.83207 -1.32712 -1.04358 1.06953 -3.12950 1.11358 -3.05650 -0.97234 -3.08767 -0.97456 1.10959 -0.28580 2.85349 1.86194 -1.28196 -2.40495 0.73434 -0.03295 3.11100 3.12682 -0.01241 1.97941 -2.25569 -0.11997 -1.14126 0.90682 3.04255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.008980 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.723589e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 10 3 5 6 7 4 10 13 8 11 14 9 15 16 17 18 19 20 21 22 9 23 24 12 25 26 27 28 29 30 1.2635 1.5858 1.5583 1.5505 1.5521 1.5592 1.536 1.1109 1.5184 1.5516 1.1108 1.5168 1.112 1.1098 1.1058 1.1065 1.1076 1.1066 1.1033 1.1038 1.3582 1.0999 1.0989 1.5236 1.1066 1.1054 1.1057 1.1081 1.1052 1.1015 -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 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 3 3 3 5 5 6 2 2 2 4 4 10 3 3 3 8 8 11 2 2 2 9 9 15 2 2 2 17 17 18 2 2 2 20 20 21 4 4 9 5 5 8 1 1 3 4 4 4 25 25 26 10 10 10 28 28 29 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 7 6 7 7 4 10 13 10 13 13 8 11 14 11 14 14 9 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 23 23 8 24 24 3 12 12 25 26 27 26 27 27 28 29 30 29 30 30 107.0181 110.5121 111.708 108.7618 109.6392 109.1398 111.8008 112.1927 106.2103 110.4506 108.0418 107.8917 110.8083 111.3885 107.2729 110.4225 109.5355 107.2851 113.4681 109.8379 108.4552 109.5226 109.572 105.687 111.7002 110.0487 111.5776 107.3473 108.4352 107.5502 109.6114 111.4503 111.4645 108.3941 107.7372 108.0589 124.0382 116.2559 119.6975 123.0467 117.2745 119.6787 121.4946 121.0069 117.4875 110.9613 111.2982 110.683 108.6073 107.6994 107.4473 109.3776 110.8679 110.5745 106.6838 109.2074 110.0369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 10 10 10 13 13 13 2 2 4 4 13 13 3 3 11 11 14 14 3 3 3 8 8 8 14 14 14 2 2 15 15 16 16 4 4 23 23 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 4 10 13 4 10 13 4 10 13 9 15 16 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 11 14 8 11 14 8 11 14 1 12 1 12 1 12 9 23 9 23 9 23 25 26 27 25 26 27 25 26 27 8 24 8 24 8 24 5 24 5 24 28 29 30 28 29 -62.8214 172.4566 54.8024 178.9075 54.1855 -63.4687 57.1897 -67.5322 174.8135 46.3526 -76.5988 168.3504 165.758 42.8066 -72.2442 -74.975 162.0736 47.0229 -69.1923 171.6752 52.3672 173.6072 54.4746 -64.8334 54.0285 -65.104 175.5879 173.2438 53.2498 -67.5723 -68.2966 171.7094 50.8872 50.7377 -69.2563 169.9216 45.9103 169.2597 -73.6135 171.5962 -65.0545 52.0723 -70.6092 52.7402 169.8669 76.0345 -105.1661 -49.43 129.3694 -167.3168 11.4826 -13.2768 165.6599 -137.1809 41.7557 104.8798 -76.1835 -59.7961 61.2741 -179.3094 63.7729 -175.157 -55.7405 -176.9154 -55.8453 63.5713 -16.2145 163.6964 106.9103 -73.1788 -137.5888 42.3221 -1.9321 178.159 179.1657 -0.7431 113.574 -129.0534 -6.7259 -65.2316 52.141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.034504 0.000000 2.391847 1.558005 0.000000 2.993164 2.593123 1.551067 0.000000 4.466159 1.553416 2.522244 2.996435 0.000000 3.595040 1.543340 2.551003 3.946610 2.505372 0.000000 2.897834 1.545759 2.576992 3.137623 2.532146 2.497889 0.000000 4.303290 2.906408 2.547839 1.508322 2.497693 4.362116 3.427145 0.000000 4.845479 2.559537 2.875835 2.511444 1.498716 3.858903 3.206728 1.339098 0.000000 1.229994 2.530605 1.505237 2.496217 3.873922 3.016361 3.042358 3.834689 4.318131 0.000000 3.737582 3.915901 2.536069 1.534396 4.243931 5.057374 4.619751 2.483507 3.627187 3.096804 0.000000 2.391459 3.641022 2.562601 3.608110 4.877194 3.641570 4.410191 4.948310 5.411698 1.504753 3.685885 0.000000 3.247905 2.157040 1.100400 2.161611 2.725806 2.723716 3.500243 2.931598 3.131868 2.114098 2.626955 2.528799 0.000000 2.641703 3.003437 2.184763 1.098005 3.620909 4.390229 2.996773 2.109155 3.132882 2.628240 2.131243 3.926067 3.057321 0.000000 5.054784 2.190631 2.887556 3.536132 1.097910 2.622712 3.470773 3.081320 2.106630 4.245883 4.506780 4.953318 2.652534 4.357952 0.000000 5.115034 2.184403 3.474466 3.927605 1.097250 2.838174 2.653202 3.290223 2.123098 4.691438 5.264367 5.752624 3.768375 4.378303 1.756832 0.000000 3.130505 2.199429 2.859623 4.318908 3.481518 1.095231 2.736383 5.019627 4.722758 2.739332 5.350603 3.219861 3.151940 4.590641 3.680008 3.811812 0.000000 4.462312 2.188891 3.510023 4.765570 2.718064 1.096122 2.757964 4.933576 4.186049 4.040804 5.987088 4.714002 3.711231 5.152325 2.847683 2.613809 1.765359 0.000000 4.177682 2.192168 2.768245 4.206510 2.779568 1.095705 3.470397 4.602367 4.088550 3.325744 5.068898 3.568612 2.484146 4.860502 2.450796 3.276256 1.769755 1.768957 0.000000 3.936326 2.184919 3.521438 4.064408 2.694527 2.797007 1.097001 4.040714 3.503516 4.082013 5.579047 5.376309 4.320853 3.962100 3.627659 2.349446 3.157064 2.608585 3.804082 0.000000 2.391385 2.207401 2.949172 3.682158 3.496388 2.688834 1.094096 4.294610 4.234243 2.849904 5.036267 4.136437 3.896840 3.383725 4.319491 3.640166 2.469082 3.009972 3.716915 1.748229 0.000000 3.016903 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0.26678 0.51640 0.26754 0.51647 0.25383 0.51417 0.26375 0.51635 0.27464 0.51580 0.28740 0.51344 0.23612 0.51635 0.24128 0.52078 0.26611 0.52149 0.27250 0.51407 0.26489 0.51736 0.25951 0.51494 0.26219 0.51002 0.24504 0.50989 0.24229 0.50981 0.23585 0.8864 -0.2299 2.5297 2.6903 -75.1210 -71.4177 -78.0120 1.3732 -5.8609 1.4014 -0.2708 3.4325 -3.1617 1.3732 -5.8609 1.4014 10.5370 -6.1786 -1.4191 3.5191 -1.3485 10.5005 5.3158 -1.9459 -7.1172 2.1584 -1218.1567 -1043.3012 -400.4095 -4.1738 -2.4433 -9.5809 6.5612 15.6070 5.3914 -372.9999 -304.9712 -244.3217 5.9561 1.2155 -1.8882 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 0 148.1171 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219568 0.000000 2.446113 1.585827 0.000000 2.959711 2.604320 1.559190 0.000000 4.635113 1.558340 2.527809 3.035620 0.000000 3.737968 1.550507 2.577227 3.967722 2.527207 0.000000 3.183624 1.552103 2.597051 3.068355 2.542299 2.528080 0.000000 4.358151 2.915008 2.533524 1.518418 2.528299 4.388025 3.379661 0.000000 4.978327 2.571317 2.867290 2.541489 1.516785 3.890009 3.197221 1.358227 0.000000 1.263538 2.591162 1.535962 2.542396 3.914078 3.009108 3.169003 3.882261 4.369012 0.000000 3.520709 3.975027 2.569631 1.551583 4.349230 5.141141 4.565413 2.521344 3.706052 3.080459 0.000000 2.429228 3.616133 2.615459 3.770462 4.820989 3.479858 4.471242 5.039726 5.427569 1.523564 3.905591 0.000000 3.307408 2.175439 1.110895 2.176709 2.656685 2.795145 3.518856 2.846290 3.021405 2.154455 2.729753 2.608185 0.000000 2.592970 2.924417 2.166455 1.110821 3.601774 4.301091 2.808414 2.160450 3.160863 2.683954 2.159988 4.114372 3.071376 0.000000 5.181929 2.200247 2.901299 3.626555 1.111994 2.631073 3.489888 3.162396 2.159736 4.247882 4.692781 4.831943 2.589494 4.389314 0.000000 5.327070 2.180572 3.488434 3.957582 1.109755 2.849741 2.656731 3.325687 2.158692 4.747455 5.359755 5.688013 3.720366 4.333057 1.770709 0.000000 3.270459 2.212421 2.915997 4.335847 3.507219 1.105809 2.743763 5.042653 4.754952 2.760390 5.422344 3.115902 3.301067 4.478245 3.706447 3.813059 0.000000 4.674282 2.191947 3.538272 4.783627 2.717576 1.106475 2.809733 4.951067 4.202248 4.069344 6.069643 4.563423 3.753348 5.060004 2.816847 2.598436 1.782340 0.000000 4.225897 2.212202 2.777844 4.252950 2.827071 1.107554 3.508129 4.655204 4.144513 3.238950 5.193948 3.289028 2.545564 4.809835 2.486100 3.325395 1.795577 1.786065 0.000000 4.128331 2.187849 3.550850 4.112101 2.845775 2.685842 1.106641 4.198380 3.718430 4.111035 5.631605 5.276164 4.344109 3.882372 3.737006 2.519138 2.932296 2.513636 3.743504 0.000000 2.458279 2.208802 2.806645 3.334174 3.512625 2.864553 1.103317 4.037697 4.122110 2.805130 4.665589 4.113905 3.832944 2.843874 4.364764 3.724788 2.639855 3.304796 3.850309 1.792351 0.000000 3.578125 2.209354 2.921621 2.798295 2.730633 3.498154 1.103809 2.848504 2.840480 3.676274 4.308670 5.110112 3.868148 2.371786 3.810270 2.843762 3.808204 3.766050 4.378383 1.785308 1.786269 0.000000 5.128353 4.005757 3.525792 2.234533 3.523235 5.487805 4.318351 1.099932 2.129532 4.760256 2.726092 5.904378 3.778857 2.687625 4.102001 4.216478 6.126001 6.029583 5.733392 5.115737 4.929436 3.609852 0.000000 6.061752 3.557001 3.957605 3.531481 2.244105 4.762426 4.065442 2.128510 1.098944 5.466506 4.549161 6.490936 4.011011 4.102960 2.679853 2.501890 5.696471 4.900017 4.973945 4.402175 5.058504 3.605538 2.447314 0.000000 4.219463 4.233136 2.827865 2.204666 4.388991 5.246402 5.130077 2.816044 3.784760 3.488784 1.106637 3.973823 2.529034 3.093381 4.472176 5.467184 5.644305 6.175878 5.071854 6.135724 5.346422 4.977665 3.026522 4.541563 0.000000 3.027296 4.360869 2.844327 2.208000 5.046377 5.346015 4.863637 3.488711 4.624624 2.758415 1.105403 3.420895 3.087368 2.484323 5.383562 6.048763 5.409667 6.357904 5.404848 5.960999 4.713873 4.739858 3.765207 5.545455 1.796443 0.000000 4.311547 4.789492 3.533452 2.200459 4.998441 6.082632 5.181350 2.747415 4.068329 4.075194 1.105748 4.971733 3.753800 2.526113 5.425850 5.936039 6.391181 6.947544 6.200773 6.232560 5.311293 4.708149 2.502622 4.739488 1.786440 1.782569 0.000000 3.103759 4.193608 2.918315 3.806455 5.166190 4.242095 5.185286 5.041900 5.555399 2.160863 3.528446 1.108068 2.614408 4.322094 5.066277 6.146564 4.075820 5.336254 3.876794 6.064110 4.937885 5.678953 5.783593 6.571898 3.381378 3.012337 4.575090 0.000000 3.200639 3.471988 2.844779 4.252656 4.570592 2.923834 4.527375 5.305165 5.423233 2.177699 4.582935 1.105212 2.609295 4.717270 4.396120 5.363740 2.633345 3.939931 2.493180 5.162767 4.321069 5.307582 6.260267 6.435886 4.492445 4.294580 5.683164 1.775522 0.000000 2.565063 4.442742 3.546718 4.596153 5.773441 4.186259 5.055291 5.959484 6.404764 2.171158 4.665770 1.101455 3.687357 4.740902 5.848359 6.570184 3.563626 5.211467 4.101237 5.817969 4.483240 5.728819 6.793983 7.485966 4.849342 3.983630 5.665317 1.801130 1.808005 0.000000 1.1345163 0.9056695 0.6473036 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= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5721 LenP2D= 19959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.137327067504 -504.261754707065 -0.124427639561 -504.402182995765 -0.140428288700 -503.722560357148 0.679622638617 -504.400437969465 -0.677877612316 -504.478840759436 -0.078402789971 -504.479091403901 -0.000250644465 -504.479159942196 -0.000068538294 -504.479161102893 -0.000001160698 -504.479374226154 -0.000213123261 -504.479374351572 -0.000000125418 -504.479374423906 -0.000000072334 -504.479374572953 -0.000000149047 -504.479374575186 -0.000000002233 -504.479374575376 -0.000000000190 -504.479374575447 -0.000000000071 -504.479374575455 -0.000000000008 -504.479374575 17 5.024323428487e+02 -2.702810949759e+03 9.310158840644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.48730853e-01 -9.04432983e-02 9.95259704e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014653855 0.003756564 -0.044963301 0.006607076 0.009921375 -0.003784170 0.010009997 -0.000947501 0.000494095 0.006816618 -0.004569133 0.000915545 -0.002581527 -0.002599648 -0.000219882 -0.001050596 -0.003052496 0.000940025 0.002387831 0.002793101 -0.002411981 -0.006131850 -0.003956404 -0.002043789 0.006375904 0.007070286 0.001162066 0.002827272 -0.004418407 0.030957816 -0.002805324 -0.003957116 -0.000172293 -0.009030607 0.001877540 -0.005058906 0.003091094 -0.001447192 0.005859153 -0.005440632 0.003286324 -0.007337163 -0.001224788 0.003487618 0.009231835 0.001542108 0.007005197 -0.001688745 -0.006366979 0.001451317 -0.003042502 0.003779811 0.004753139 -0.001244028 0.000026379 -0.001238811 0.007996728 0.006166386 0.005168090 0.001763782 -0.005782611 -0.002534749 -0.000875849 0.000911582 -0.005168021 -0.002973223 0.001066040 -0.008988574 -0.002243189 0.008849478 0.000581324 0.000591344 0.001975605 0.000182399 0.006285034 -0.007644854 -0.001521840 -0.000717481 0.002809497 -0.004818929 -0.002482430 0.001901284 -0.005444258 0.007721775 0.001499284 0.002987626 0.009118073 -0.005929621 0.000341178 -0.001778342 0.044963301 0.007466803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -504.488281857037 -504.488347580646 -0.000065723609 -504.488347307433 0.000000273213 -504.488417412861 -0.000070105428 -504.488416761286 0.000000651576 -504.488417795757 -0.000001034471 -504.488417837057 -0.000000041301 -504.488417840631 -0.000000003573 -504.488417841604 -0.000000000974 -504.488417841643 -0.000000000038 -504.488417841652 -0.000000000009 -504.488417842 11 5.017665984996e+02 -2.686248306318e+03 9.231437119924e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.752298 -9.985952 -9.920634 -9.907252 -9.905919 -9.898351 -9.897081 -9.896658 -9.894138 -9.886054 -9.884553 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0.946154 0.965261 0.977746 0.995344 1.024390 1.043037 1.061892 1.075003 1.092854 1.110334 1.115300 1.129879 1.146136 1.156682 1.170700 1.179663 1.194705 1.202306 1.245977 1.290621 1.308375 1.336981 1.361837 1.402693 1.522562 1.740266 22.389440 22.502550 22.554596 22.593758 22.625654 22.645808 22.664401 22.669961 22.685181 22.693012 22.739744 41.564385 29.116752 15.956504 15.960795 15.956420 15.958070 15.954373 15.956711 15.956200 15.956175 15.956098 15.956717 15.955895 2.628340 1.352377 1.390701 1.521306 1.456626 1.394815 1.335190 1.443285 1.425738 1.370177 1.479140 1.159074 1.231187 1.040031 1.187153 0.997935 1.280178 1.089082 1.105181 1.336944 1.063906 1.217907 1.190513 1.409268 1.209683 1.242195 1.370553 1.428523 1.202411 1.309530 1.446897 1.490175 1.239359 2.197210 2.041827 1.362019 1.075316 1.065764 1.114467 1.041527 1.173973 1.173075 1.208213 1.085733 1.173538 1.097663 1.177469 1.084091 1.077866 0.930849 1.141485 1.072817 1.247825 1.257470 1.097955 1.463702 1.410657 1.156768 1.176180 1.415673 1.233836 1.317358 1.498545 1.526139 1.357385 1.494955 1.249844 1.395042 1.500490 1.566343 1.532758 1.866060 1.567917 1.916773 1.720801 1.614138 1.526302 2.103230 1.776054 2.531323 2.255147 2.284284 2.266473 1.757947 1.970838 2.017018 2.867716 2.067042 2.240027 1.894496 2.265319 2.088685 2.155605 1.766688 2.013465 1.869381 2.393042 2.475967 2.250486 2.474101 2.525032 2.895641 2.570971 2.913530 2.705918 3.036467 3.001860 3.081343 2.952876 2.992301 2.731042 2.706222 2.897253 2.701644 2.838287 2.877421 2.690491 2.677702 2.629046 2.693775 2.741760 2.648455 2.686567 2.662724 2.703333 2.904982 2.742072 2.690435 2.807598 2.909108 3.056393 5.197063 57.412062 57.404080 57.406359 57.409897 57.380253 57.401998 57.400760 57.399688 57.388889 57.390833 57.384146 105.842637 5.017665984996D+02 PT1621.700S 2017-08-21T16:21:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.75230 -9.98595 -9.92063 -9.90725 -9.90592 -9.89835 -9.89708 -9.89666 -9.89414 -9.88605 -9.88455 -9.87100 -0.94700 -0.77251 -0.71194 -0.69580 -0.66935 -0.62154 -0.61218 -0.60872 -0.54431 -0.50743 -0.47536 -0.45025 -0.42804 -0.42071 -0.40180 -0.39326 -0.38324 -0.37836 -0.37427 -0.36022 -0.35179 -0.34384 -0.33617 -0.32826 -0.32010 -0.31604 -0.31033 -0.30376 -0.29781 -0.27726 -0.26798 -0.26307 -0.21146 -0.19302 -0.06426 -0.01367 0.06860 0.08878 0.09719 0.10664 0.11267 0.11306 0.12235 0.12781 0.13232 0.13851 0.14218 0.14528 0.15265 0.15934 0.16913 0.17797 0.18037 0.18204 0.19005 0.19216 0.20183 0.20659 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85913 0.97606 0.86671 1.32203 0.94951 1.09445 0.42056 0.35791 0.23783 1.17442 0.81400 0.72484 0.50384 0.84587 0.83564 0.86534 -0.01685 -0.01232 -0.06938 1.17434 0.81397 0.72065 0.64330 0.85475 0.86513 0.90262 0.02684 0.04469 0.13317 1.17430 0.81408 0.72369 0.59611 0.86328 0.85070 0.91305 0.03593 0.01828 0.14489 1.17429 0.81412 0.72361 0.67491 0.87103 0.88929 0.90782 0.08762 0.15660 0.18799 1.17426 0.81424 0.72288 0.73028 0.91223 0.89089 0.90138 0.22783 0.19092 0.21759 1.17423 0.81425 0.72088 0.72228 0.93651 0.91567 0.86149 0.26492 0.21698 0.13868 1.17445 0.81409 0.75155 0.51410 0.88931 0.91374 0.77965 0.03642 0.10817 0.22803 1.17445 0.81415 0.75018 0.52400 0.92327 0.88072 0.77801 0.11249 0.03613 0.22990 1.17471 0.81378 0.79411 0.38911 0.93031 0.63294 0.86114 0.06634 0.16997 0.00375 1.17426 0.81428 0.72353 0.71338 0.91691 0.87299 0.91229 0.23397 0.15850 0.22700 1.17421 0.81423 0.72703 0.72460 0.91367 0.91818 0.90250 0.21233 0.21177 0.21080 0.51471 0.27526 0.50987 0.23056 0.51031 0.27700 0.51106 0.27618 0.51170 0.25787 0.51051 0.27132 0.51185 0.28274 0.51125 0.28953 0.50874 0.23050 0.51167 0.25276 0.51520 0.27928 0.51543 0.28373 0.51002 0.27734 0.51153 0.25706 0.51104 0.27188 0.50297 0.25584 0.50641 0.24350 0.50614 0.24021 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216748 0.334596 -0.179465 -0.134327 -0.487266 -0.782508 -0.765895 -0.209524 -0.223302 0.163842 -0.747116 -0.809319 0.210035 0.259568 0.212693 0.212756 0.230427 0.218171 0.205415 0.199220 0.260762 0.235564 0.205514 0.200843 0.212644 0.231406 0.217088 0.241192 0.250088 0.253648 0.00000 4.38201603e-01 1.18812197e-01 1.03175741e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1138 0.3020 2.6225 2.8651 -76.2456 -71.7751 -77.5131 0.3406 -6.3249 0.6781 -1.0677 3.4028 -2.3352 0.3406 -6.3249 0.6781 14.1687 -1.0867 -3.2438 4.9485 2.2682 12.9288 4.4092 0.4889 -7.1067 4.3370 -1254.7368 -1054.2246 -414.5091 -12.6172 1.5918 -7.9891 -14.3235 23.4343 -18.2876 -381.9174 -310.1665 -248.2658 -6.5719 3.9417 -2.3975 0 -504.4884178 4.169E-9 4.33E-5 -0.793781,2.529916,-1.736135,0.253259,-4.7023828,0.5041692 C01 [X(C11H18O1)] 0.4382016 0.1188122 1.0317574 @ 0.000045740 -0.000001004 0.000029916 -0.000025805 -0.000141594 -0.000054507 0.000184656 0.000159225 0.000020645 -0.000011895 -0.000019891 -0.000002195 0.000026628 0.000076074 -0.000002015 0.000000702 0.000066958 0.000026212 0.000005952 0.000059264 0.000047231 -0.000000641 0.000039127 0.000035438 0.000036428 -0.000052878 0.000005012 -0.000163095 -0.000064329 -0.000013824 -0.000026619 -0.000029720 0.000023055 -0.000044937 0.000033878 -0.000053616 -0.000024289 -0.000028740 -0.000002997 0.000022346 -0.000004788 -0.000004334 -0.000075621 -0.000010275 -0.000002292 0.000013712 -0.000029740 0.000047219 0.000011906 -0.000006439 -0.000009370 -0.000010663 -0.000004544 0.000009930 0.000001178 -0.000000780 -0.000008216 -0.000008385 -0.000024768 0.000005626 -0.000002942 -0.000013882 0.000000014 0.000004324 -0.000001842 0.000000859 -0.000011811 -0.000004270 -0.000010254 -0.000013417 0.000008000 -0.000050420 0.000002539 0.000009078 -0.000016795 0.000012741 0.000011058 -0.000012664 0.000002469 0.000011872 -0.000002589 0.000012501 -0.000005362 -0.000005241 0.000011530 -0.000022860 -0.000004571 0.000024766 -0.000006828 0.000004745 148.1171 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000117287 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11318.inp" -scrdir="/scratch/" chk=000117287-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 000117287 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000292 0.000068 0.045203 0.013417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.382972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.8495410517 156 360 156 46 46 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 30 30 30 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 0 148.1171 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219569 0.000000 2.446113 1.585827 0.000000 2.959711 2.604321 1.559191 0.000000 4.635113 1.558340 2.527809 3.035620 0.000000 3.737968 1.550507 2.577227 3.967722 2.527207 0.000000 3.183624 1.552103 2.597051 3.068355 2.542299 2.528080 0.000000 4.358152 2.915008 2.533525 1.518419 2.528299 4.388025 3.379661 0.000000 4.978327 2.571316 2.867290 2.541488 1.516785 3.890010 3.197221 1.358226 0.000000 1.263538 2.591163 1.535961 2.542396 3.914077 3.009109 3.169003 3.882261 4.369012 0.000000 3.520709 3.975028 2.569632 1.551583 4.349231 5.141142 4.565413 2.521345 3.706052 3.080459 0.000000 2.429228 3.616134 2.615459 3.770462 4.820990 3.479859 4.471242 5.039727 5.427569 1.523564 3.905591 0.000000 3.307409 2.175439 1.110895 2.176709 2.656684 2.795145 3.518856 2.846291 3.021405 2.154455 2.729754 2.608186 0.000000 2.592971 2.924417 2.166455 1.110821 3.601774 4.301091 2.808413 2.160450 3.160862 2.683953 2.159988 4.114372 3.071376 0.000000 5.181929 2.200246 2.901299 3.626555 1.111994 2.631073 3.489888 3.162396 2.159736 4.247882 4.692781 4.831944 2.589494 4.389314 0.000000 5.327070 2.180571 3.488434 3.957582 1.109755 2.849741 2.656731 3.325688 2.158692 4.747455 5.359756 5.688013 3.720366 4.333057 1.770709 0.000000 3.270460 2.212421 2.915996 4.335847 3.507218 1.105809 2.743763 5.042653 4.754952 2.760391 5.422344 3.115902 3.301067 4.478245 3.706447 3.813058 0.000000 4.674283 2.191948 3.538272 4.783628 2.717576 1.106475 2.809734 4.951068 4.202249 4.069345 6.069644 4.563425 3.753348 5.060004 2.816847 2.598436 1.782340 0.000000 4.225898 2.212202 2.777843 4.252950 2.827071 1.107554 3.508129 4.655205 4.144513 3.238951 5.193949 3.289029 2.545564 4.809835 2.486099 3.325394 1.795577 1.786065 0.000000 4.128331 2.187848 3.550849 4.112101 2.845775 2.685841 1.106641 4.198380 3.718430 4.111034 5.631606 5.276164 4.344109 3.882371 3.737005 2.519137 2.932295 2.513636 3.743504 0.000000 2.458279 2.208802 2.806645 3.334175 3.512625 2.864554 1.103316 4.037698 4.122110 2.805130 4.665589 4.113905 3.832944 2.843874 4.364764 3.724787 2.639855 3.304797 3.850309 1.792351 0.000000 3.578125 2.209354 2.921621 2.798295 2.730633 3.498154 1.103809 2.848505 2.840480 3.676274 4.308671 5.110112 3.868148 2.371786 3.810270 2.843761 3.808204 3.766049 4.378382 1.785308 1.786268 0.000000 5.128353 4.005757 3.525793 2.234533 3.523236 5.487806 4.318351 1.099932 2.129532 4.760256 2.726093 5.904378 3.778858 2.687626 4.102002 4.216479 6.126001 6.029584 5.733393 5.115737 4.929436 3.609853 0.000000 6.061752 3.557000 3.957605 3.531481 2.244105 4.762426 4.065442 2.128510 1.098944 5.466506 4.549161 6.490936 4.011011 4.102960 2.679853 2.501890 5.696470 4.900017 4.973944 4.402175 5.058504 3.605538 2.447315 0.000000 4.219463 4.233136 2.827865 2.204665 4.388991 5.246402 5.130076 2.816044 3.784760 3.488783 1.106636 3.973823 2.529034 3.093381 4.472176 5.467184 5.644305 6.175878 5.071854 6.135723 5.346422 4.977665 3.026522 4.541562 0.000000 3.027296 4.360870 2.844328 2.208000 5.046377 5.346015 4.863637 3.488711 4.624624 2.758415 1.105402 3.420896 3.087369 2.484323 5.383562 6.048763 5.409667 6.357905 5.404849 5.960998 4.713873 4.739858 3.765207 5.545455 1.796443 0.000000 4.311548 4.789493 3.533453 2.200459 4.998441 6.082633 5.181350 2.747416 4.068328 4.075194 1.105749 4.971734 3.753802 2.526114 5.425851 5.936039 6.391181 6.947545 6.200773 6.232560 5.311294 4.708149 2.502622 4.739488 1.786441 1.782569 0.000000 3.103759 4.193609 2.918316 3.806455 5.166190 4.242096 5.185286 5.041901 5.555399 2.160864 3.528446 1.108068 2.614409 4.322094 5.066277 6.146565 4.075821 5.336255 3.876795 6.064110 4.937886 5.678953 5.783593 6.571898 3.381378 3.012338 4.575092 0.000000 3.200639 3.471988 2.844779 4.252656 4.570592 2.923834 4.527375 5.305166 5.423233 2.177699 4.582935 1.105212 2.609295 4.717270 4.396120 5.363739 2.633345 3.939931 2.493180 5.162766 4.321069 5.307581 6.260268 6.435886 4.492445 4.294581 5.683165 1.775522 0.000000 2.565063 4.442742 3.546717 4.596153 5.773441 4.186259 5.055290 5.959485 6.404764 2.171158 4.665770 1.101455 3.687357 4.740902 5.848359 6.570183 3.563625 5.211467 4.101237 5.817969 4.483239 5.728819 6.793983 7.485965 4.849342 3.983631 5.665318 1.801131 1.808004 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:11,12,6,7,9,8,5,4,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,12.1/rA:30O1CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s5s8;s1s3;s4;s10;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1345162 0.9056694 0.6473035 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= 5886 NPrTT= 29226 LenC2= 5721 LenP2D= 19959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.161309004419 -504.277973810783 -0.116664806364 -504.388315254546 -0.110341443763 -503.594564903553 0.793750350993 -504.399261860599 -0.804696957046 -504.487927731225 -0.088665870626 -504.488068754954 -0.000141023729 -504.488166354278 -0.000097599324 -504.488170730718 -0.000004376440 -504.488457387724 -0.000286657006 -504.488456881238 0.000000506486 -504.488457774718 -0.000000893480 -504.488457846305 -0.000000071587 -504.488457880727 -0.000000034422 -504.488457883461 -0.000000002734 -504.488457883572 -0.000000000111 -504.488457883570 0.000000000002 -504.488457884 17 5.017664790248e+02 -2.686248303326e+03 9.231438253657e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.29D+02 5.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 2.67D+01 1.16D+00. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 3.80D-02 1.71D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 1.05D-05 3.07D-04. 39 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 4.76D-10 1.95D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 2.13D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.233 -4.512 121.156 -1.195 4.602 100.384 197.222 -18.761 195.645 -16.970 17.496 192.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.400S 2017-08-21T16:27:50.000+02:00 -18.75229 -9.98595 -9.92064 -9.90726 -9.90592 -9.89836 -9.89708 -9.89665 -9.89413 -9.88605 -9.88455 -9.87100 -0.94699 -0.77251 -0.71193 -0.69580 -0.66935 -0.62154 -0.61217 -0.60872 -0.54431 -0.50743 -0.47535 -0.45025 -0.42804 -0.42070 -0.40180 -0.39325 -0.38323 -0.37837 -0.37427 -0.36022 -0.35179 -0.34384 -0.33617 -0.32826 -0.32010 -0.31604 -0.31033 -0.30376 -0.29781 -0.27725 -0.26797 -0.26307 -0.21145 -0.19301 -0.06426 -0.01367 0.06860 0.08878 0.09719 0.10664 0.11267 0.11306 0.12235 0.12781 0.13232 0.13852 0.14219 0.14528 0.15265 0.15934 0.16913 0.17797 0.18037 0.18204 0.19006 0.19217 0.20183 0.20660 0.21495 0.22265 0.22873 0.23918 0.24529 0.24716 0.26266 0.27702 0.28981 0.29821 0.30412 0.30893 0.32505 0.33225 0.34312 0.35454 0.36321 0.38407 0.38715 0.39412 0.40555 0.41129 0.41776 0.43018 0.43700 0.44466 0.45949 0.48160 0.49393 0.50854 0.52737 0.53818 0.55277 0.56404 0.57466 0.59775 0.61270 0.62448 0.67227 0.67848 0.73127 0.79872 0.81424 0.83657 0.84821 0.87912 0.89475 0.92959 0.94617 0.96526 0.97775 0.99534 1.02438 1.04304 1.06188 1.07500 1.09284 1.11033 1.11530 1.12988 1.14613 1.15668 1.17071 1.17967 1.19470 1.20231 1.24598 1.29062 1.30838 1.33698 1.36184 1.40270 1.52256 1.74029 22.38944 22.50256 22.55460 22.59376 22.62565 22.64581 22.66440 22.66996 22.68518 22.69301 22.73975 41.56440 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.216813 0.334612 -0.179772 -0.134232 -0.487164 -0.782488 -0.765748 -0.209538 -0.223384 0.163996 -0.747107 -0.809332 0.210119 0.259598 0.212675 0.212716 0.230432 0.218163 0.205406 0.199177 0.260725 0.235555 0.205497 0.200859 0.212634 0.231397 0.217079 0.241197 0.250087 0.253658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.216813 0.334612 0.030347 0.125366 -0.061773 -0.128487 -0.070292 -0.004041 -0.022525 0.163996 -0.085998 -0.064391 0.00000 3.94653685e-01 -1.58716927e-01 -1.04401748e+00 1.25232735e+02 -4.51182338e+00 1.21156316e+02 -1.19476093e+00 4.60229793e+00 1.00384026e+02 -0.0007 -0.0006 -0.0006 2.3621 7.5276 22.7779 66.4301 83.5063 128.3304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.2781 83.4849 128.3228 138.2357 164.9203 196.5399 228.0830 235.5552 247.8043 279.0542 290.1782 303.7493 316.0115 351.8840 380.1552 413.6691 460.3868 480.9525 519.1594 576.9274 586.0191 693.3496 723.5902 768.5973 844.3148 880.6529 882.5121 916.8854 940.3638 944.7883 963.3123 965.0661 971.9062 1004.8650 1012.0661 1027.0075 1063.7125 1072.2640 1115.8785 1140.9886 1161.4982 1172.9345 1201.6675 1218.8400 1243.4536 1270.5998 1296.2209 1315.1667 1322.0688 1334.9929 1367.9393 1372.1424 1383.3074 1388.8339 1402.4749 1441.9875 1447.7056 1452.0327 1468.2258 1471.8659 1474.5937 1481.9074 1486.2217 1494.5376 1618.9459 1671.5684 2942.1508 2957.4529 2962.7359 2971.0100 2973.3896 2977.6517 2982.1041 2994.2868 3055.2091 3061.9916 3065.8440 3067.4283 3071.5802 3072.6062 3084.6854 3094.4505 3117.8490 3119.2495 3.7600 3.3282 2.4017 1.1048 3.5631 2.9345 1.1381 1.5158 1.5856 1.1124 2.7464 2.4333 2.3804 2.7259 2.5344 2.3368 3.3027 3.1372 2.6767 2.6803 3.8184 1.5172 3.0456 3.4231 2.0007 2.0069 2.4321 3.1549 1.4325 1.7916 1.7744 1.6093 1.3171 1.7026 1.3637 1.8555 2.0748 2.1813 1.6330 1.6331 1.7921 1.7566 2.0718 1.4349 1.8838 1.7756 1.3359 1.5243 1.6718 1.6284 1.2503 1.5113 1.2036 1.2823 1.2039 1.0740 1.0846 1.0537 1.0522 1.0557 1.0555 1.0463 1.0531 1.0521 6.9994 7.0989 1.0621 1.0795 1.0371 1.0467 1.0644 1.0425 1.0397 1.0960 1.0987 1.0954 1.0986 1.0994 1.0975 1.0996 1.0840 1.0997 1.1009 1.0987 0.0097 0.0137 0.0233 0.0124 0.0571 0.0668 0.0349 0.0496 0.0574 0.0510 0.1363 0.1323 0.1401 0.1989 0.2158 0.2356 0.4124 0.4276 0.4251 0.5256 0.7726 0.4297 0.9395 1.1914 0.8403 0.9170 1.1160 1.5627 0.7463 0.9422 0.9702 0.8831 0.7330 1.0129 0.8230 1.1531 1.3832 1.4777 1.1981 1.2526 1.4245 1.4238 1.7627 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