Gaussian 09 GINC-KIMIK2032 CBGUSER 000277956 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.17119999999994 0 1 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31847.inp" -scrdir="/scratch/" chk=000277956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277956 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 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 8 17 18 6 9 7 10 6 7 11 19 20 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 32 16 33 34 1.506 1.412 1.4099 1.5075 1.1129 1.1127 1.4012 1.4963 1.4023 1.4974 1.4008 1.4002 1.4954 1.0868 1.0867 1.4029 1.4052 1.097 1.0987 1.1017 1.0976 1.0991 1.1 1.0979 1.0977 1.1 1.3972 1.09 1.3968 1.0874 1.3983 1.0888 1.3985 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 8 8 17 1 1 6 1 1 7 6 6 7 3 3 5 4 4 5 2 2 12 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 4 8 17 18 17 18 18 6 9 9 7 10 10 7 11 11 5 19 19 5 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 119.8263 121.0478 119.1257 113.9442 109.056 110.913 110.224 108.223 104.0206 120.1823 120.8793 118.9381 120.1221 121.3267 118.5511 119.4781 120.2185 120.2967 120.5026 119.743 119.7542 120.574 119.7055 119.7205 121.4988 119.156 119.3297 112.7239 111.2903 111.0853 107.1803 106.9809 107.2961 112.5501 111.1373 111.4744 106.9209 106.8717 107.6039 112.2255 112.3344 110.5283 107.043 107.201 107.2239 120.2138 119.8729 119.9107 120.2197 120.1412 119.6391 120.3165 119.7456 119.9379 120.2668 119.8134 119.9199 119.6535 120.1832 120.1633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 17 17 18 18 1 1 9 9 1 1 1 6 6 6 1 1 10 10 1 1 1 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 13 13 2 2 12 12 8 8 30 30 8 8 31 31 12 12 32 32 13 13 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 17 18 8 17 18 6 9 6 9 7 10 7 10 12 13 12 13 12 13 5 19 5 19 21 22 23 21 22 23 5 20 5 20 24 25 26 24 25 26 3 19 3 19 4 20 4 20 27 28 29 27 28 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 78.8109 -44.8006 -158.7787 -101.3615 135.0269 21.0489 178.5439 -1.6329 -1.287 178.5362 -178.487 1.6482 1.3417 -178.523 29.7942 -151.6494 152.771 -28.6725 -94.0808 84.4757 0.3535 -179.8097 -179.4731 0.3637 -173.1969 66.3458 -53.142 6.6284 -113.8288 126.6834 -0.4657 179.6369 179.4028 -0.4946 171.6745 -68.4302 51.605 -8.1923 111.703 -128.2618 0.5363 -179.3006 179.5954 -0.2414 -0.4806 179.4168 -179.5391 0.3583 31.4907 152.1653 -88.1213 -149.4579 -28.7833 90.9301 178.5966 -1.9803 0.0426 179.4657 -178.557 1.3751 0.0312 179.9633 -0.1011 179.8425 -179.524 0.4196 -0.047 179.9786 -179.9795 0.0461 0.085 -179.9621 -179.8584 0.0944 -0.011 -179.9639 179.9633 0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8151 LenP2D= 27111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00668 0.00699 0.00804 0.00833 0.01423 0.01490 0.01506 0.01587 0.01647 0.01984 0.02039 0.02059 0.02071 0.02075 0.02079 0.02084 0.02107 0.02114 0.02115 0.02117 0.02122 0.02171 0.04615 0.06003 0.07096 0.07145 0.07156 0.07199 0.07216 0.07240 0.10398 0.13511 0.14564 0.15936 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16028 0.16061 0.16353 0.21993 0.22019 0.22086 0.23377 0.23469 0.24142 0.24892 0.24995 0.24997 0.25037 0.25438 0.25777 0.31658 0.32171 0.32344 0.32615 0.32670 0.32782 0.33461 0.33570 0.33681 0.33742 0.33796 0.33846 0.33922 0.33951 0.33989 0.34387 0.34913 0.34972 0.35021 0.35139 0.35182 0.35191 0.37705 0.41143 0.41391 0.41667 0.42444 0.44286 0.44997 0.45297 0.45510 0.45738 0.45990 0.46769 0.48848 RFO step: Lambda=-5.53930962D-08. 1 2 0.00111625 0.00000072 0.00000064 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 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 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 2.88193 2.69883 2.69655 2.90308 2.09213 2.09127 2.67452 2.87261 2.67810 2.87770 2.67492 2.67318 2.87172 2.07449 2.07446 2.67966 2.68220 2.08489 2.09343 2.08971 2.08513 2.09263 2.09026 2.08736 2.08700 2.09333 2.67161 2.07112 2.66986 2.07450 2.67159 2.07162 2.67279 2.07152 2.07088 2.09180 2.10895 2.08240 2.01349 1.91801 1.91103 1.88749 1.88311 1.84275 2.08700 2.11126 2.08491 2.08564 2.12089 2.07666 2.05712 2.11255 2.11335 2.12674 2.07574 2.08070 2.12746 2.07544 2.08028 2.12470 2.09160 2.06632 1.93680 1.94938 1.94754 1.87698 1.88466 1.86492 1.93243 1.95229 1.95420 1.87325 1.87940 1.86830 1.94581 1.94626 1.94003 1.88532 1.87083 1.87201 2.10780 2.08329 2.09193 2.11213 2.08295 2.08811 2.10051 2.08925 2.09342 2.09612 2.09204 2.09502 2.08346 2.10032 2.09939 1.38765 -0.75130 -2.76785 -1.74514 2.39909 0.38255 -3.13648 0.00944 -0.00356 -3.14082 3.13678 -0.00684 0.00394 -3.13968 0.51049 -2.66774 2.66563 -0.51260 -1.63212 1.47283 0.00383 -3.13731 3.14116 0.00002 -3.09117 1.09779 -0.98843 0.05475 -2.03948 2.15749 -0.00463 3.13741 3.13894 -0.00221 3.04021 -1.15449 0.94265 -0.10340 1.98508 -2.20096 -0.00433 3.13681 3.11821 -0.02383 0.00473 -3.13731 -3.11780 0.02335 0.55768 2.66660 -1.52855 -2.60358 -0.49466 1.59337 3.09842 -0.06222 -0.00705 3.11550 -3.09903 0.04365 0.00714 -3.13336 0.00172 3.13994 -3.12073 0.01749 -0.00188 -3.13900 3.13862 0.00150 0.00367 3.13931 -3.13454 0.00109 -0.00359 -3.13923 3.13352 -0.00212 -0.00001 0.00003 -0.00002 -0.00009 0.00001 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00001 -0.00019 0.00007 0.00009 0.00004 -0.00016 0.00001 -0.00012 0.00000 0.00001 -0.00008 -0.00003 -0.00003 -0.00002 0.00003 0.00005 0.00002 0.00008 0.00005 0.00004 0.00006 0.00006 0.00005 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 -0.00006 0.00008 -0.00001 0.00022 -0.00011 -0.00005 0.00014 0.00006 -0.00031 0.00001 0.00003 -0.00004 0.00004 -0.00006 0.00002 0.00009 -0.00006 -0.00003 -0.00006 0.00004 0.00002 -0.00007 0.00004 0.00003 -0.00009 0.00009 -0.00001 0.00011 0.00021 0.00005 -0.00004 -0.00015 -0.00020 0.00011 0.00020 0.00003 -0.00012 -0.00013 -0.00011 0.00009 0.00012 0.00012 -0.00016 -0.00010 -0.00009 0.00003 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00065 -0.00092 -0.00046 -0.00067 -0.00093 -0.00048 0.00004 -0.00014 0.00006 -0.00012 -0.00002 0.00011 -0.00003 0.00010 -0.00006 -0.00014 0.00006 -0.00001 -0.00019 -0.00027 -0.00008 -0.00005 0.00010 0.00012 -0.00099 -0.00115 -0.00107 -0.00117 -0.00134 -0.00125 0.00003 0.00003 -0.00010 -0.00009 0.00002 0.00008 0.00009 0.00015 0.00020 0.00022 0.00008 0.00005 0.00013 0.00010 -0.00005 -0.00005 -0.00010 -0.00010 0.00037 0.00031 0.00036 0.00043 0.00036 0.00041 0.00005 0.00013 0.00012 0.00020 -0.00004 0.00001 -0.00012 -0.00006 -0.00003 -0.00009 -0.00011 -0.00017 0.00002 -0.00001 -0.00003 -0.00007 -0.00007 -0.00010 -0.00001 -0.00004 0.00007 0.00010 0.00010 0.00013 0.00003 0.00005 -0.00005 -0.00015 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00005 -0.00007 0.00002 -0.00003 0.00002 -0.00001 0.00008 -0.00006 0.00007 0.00000 -0.00004 0.00001 0.00003 -0.00007 0.00002 0.00005 0.00007 -0.00005 -0.00001 0.00006 -0.00004 -0.00001 -0.00009 0.00010 0.00000 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00010 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00006 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00036 -0.00035 -0.00044 -0.00037 -0.00037 -0.00046 -0.00018 -0.00021 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0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00018 0.00019 0.00000 0.00010 0.00022 0.00008 -0.00003 -0.00009 -0.00031 0.00009 0.00019 0.00006 -0.00011 -0.00010 -0.00014 0.00005 0.00008 0.00013 -0.00010 -0.00010 -0.00007 0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00101 -0.00127 -0.00090 -0.00104 -0.00130 -0.00094 -0.00014 -0.00035 -0.00011 -0.00032 0.00026 0.00014 0.00023 0.00011 0.00008 0.00028 0.00020 0.00040 0.00005 0.00025 -0.00002 -0.00004 0.00019 0.00017 -0.00208 -0.00226 -0.00207 -0.00229 -0.00247 -0.00228 -0.00023 -0.00015 -0.00011 -0.00003 -0.00046 -0.00041 -0.00042 -0.00058 -0.00053 -0.00054 0.00003 0.00004 0.00009 0.00011 0.00010 0.00002 0.00004 -0.00004 0.00129 0.00125 0.00130 0.00136 0.00131 0.00137 0.00009 0.00013 -0.00011 -0.00007 0.00004 -0.00007 0.00022 0.00012 -0.00004 0.00000 -0.00008 -0.00004 -0.00018 -0.00016 -0.00008 -0.00006 0.00008 -0.00003 0.00004 -0.00007 0.00003 0.00014 0.00001 0.00012 2.88190 2.69892 2.69652 2.90274 2.09221 2.09134 2.67455 2.87244 2.67811 2.87758 2.67493 2.67319 2.87163 2.07449 2.07446 2.67968 2.68222 2.08492 2.09345 2.08980 2.08518 2.09267 2.09030 2.08741 2.08704 2.09336 2.67162 2.07115 2.66983 2.07452 2.67161 2.07163 2.67283 2.07154 2.07088 2.09176 2.10896 2.08243 2.01364 1.91792 1.91095 1.88766 1.88316 1.84253 2.08694 2.11136 2.08487 2.08564 2.12084 2.07670 2.05714 2.11251 2.11338 2.12675 2.07573 2.08070 2.12744 2.07544 2.08030 2.12452 2.09178 2.06632 1.93690 1.94960 1.94762 1.87695 1.88457 1.86461 1.93251 1.95249 1.95426 1.87314 1.87929 1.86816 1.94586 1.94634 1.94016 1.88522 1.87073 1.87195 2.10783 2.08329 2.09191 2.11212 2.08294 2.08813 2.10047 2.08925 2.09346 2.09614 2.09204 2.09500 2.08346 2.10033 2.09937 1.38664 -0.75257 -2.76875 -1.74618 2.39779 0.38161 -3.13662 0.00909 -0.00366 -3.14114 3.13704 -0.00670 0.00417 -3.13957 0.51057 -2.66746 2.66583 -0.51220 -1.63207 1.47308 0.00381 -3.13735 3.14135 0.00019 -3.09325 1.09553 -0.99050 0.05246 -2.04195 2.15521 -0.00486 3.13725 3.13883 -0.00224 3.03975 -1.15490 0.94223 -0.10398 1.98455 -2.20150 -0.00430 3.13685 3.11830 -0.02373 0.00483 -3.13728 -3.11776 0.02331 0.55897 2.66785 -1.52726 -2.60222 -0.49335 1.59474 3.09850 -0.06210 -0.00716 3.11542 -3.09899 0.04359 0.00737 -3.13324 0.00168 3.13994 -3.12081 0.01745 -0.00207 -3.13916 3.13854 0.00144 0.00376 3.13928 -3.13450 0.00102 -0.00356 -3.13909 3.13352 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.006685 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472996e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 8 17 18 6 9 7 10 6 7 11 19 20 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 32 16 33 34 1.525 1.4282 1.427 1.5362 1.1071 1.1067 1.4153 1.5201 1.4172 1.5228 1.4155 1.4146 1.5197 1.0978 1.0978 1.418 1.4194 1.1033 1.1078 1.1058 1.1034 1.1074 1.1061 1.1046 1.1044 1.1077 1.4138 1.096 1.4128 1.0978 1.4137 1.0963 1.4144 1.0962 1.0959 -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|-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 2 2 3 1 1 1 8 8 17 1 1 6 1 1 7 6 6 7 3 3 5 4 4 5 2 2 12 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 4 8 17 18 17 18 18 6 9 9 7 10 10 7 11 11 5 19 19 5 20 20 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 16 33 33 15 34 34 119.8512 120.8342 119.3127 115.3647 109.8937 109.4941 108.1452 107.8945 105.5817 119.5762 120.9666 119.4568 119.4983 121.518 118.9836 117.8642 121.0403 121.0863 121.8535 118.9314 119.2151 121.8943 118.9142 119.1915 121.7365 119.8396 118.3917 110.9703 111.6913 111.586 107.5428 107.9831 106.852 110.7199 111.8583 111.9675 107.3296 107.6816 107.0458 111.4867 111.5126 111.1557 108.0208 107.1909 107.2584 120.7681 119.364 119.8589 121.0163 119.344 119.6397 120.3503 119.7054 119.9441 120.0986 119.8651 120.0358 119.3734 120.3394 120.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 4 4 2 2 3 3 1 1 17 17 18 18 1 1 9 9 1 1 1 6 6 6 1 1 10 10 1 1 1 7 7 7 7 7 11 11 6 6 11 11 6 6 6 7 7 7 2 2 13 13 2 2 12 12 8 8 30 30 8 8 31 31 12 12 32 32 13 13 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 17 18 8 17 18 6 9 6 9 7 10 7 10 12 13 12 13 12 13 5 19 5 19 21 22 23 21 22 23 5 20 5 20 24 25 26 24 25 26 3 19 3 19 4 20 4 20 27 28 29 27 28 29 14 30 14 30 15 31 15 31 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 79.5065 -43.0464 -158.5859 -99.9891 137.4579 21.9184 -179.7072 0.5409 -0.2039 -179.9557 179.7242 -0.392 0.2258 -179.8903 29.2489 -152.8504 152.7295 -29.3699 -93.5137 84.387 0.2196 -179.7544 179.9753 0.0013 -177.1111 62.8987 -56.6328 3.1368 -116.8535 123.6151 -0.2654 179.7602 179.8478 -0.1266 174.1909 -66.1475 54.0101 -5.9247 113.7369 -126.1055 -0.248 179.726 178.6604 -1.3656 0.2712 -179.7545 -178.6367 1.3377 31.9529 152.7849 -87.5797 -149.174 -28.342 91.2934 177.5262 -3.5652 -0.4039 178.5048 -177.5611 2.5012 0.4093 -179.5283 0.0985 179.9056 -178.8048 1.0023 -0.108 -179.8513 179.8295 0.0862 0.2105 179.8692 -179.5962 0.0625 -0.2056 -179.8645 179.5373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506039 0.000000 1.411987 2.525311 0.000000 1.409892 2.538936 2.432983 0.000000 2.822111 4.327906 2.432705 2.434035 0.000000 2.438503 3.814327 1.401165 2.802869 1.400813 0.000000 2.436920 3.823498 2.801097 1.402289 1.400223 2.419364 0.000000 2.526573 1.507507 3.270622 3.479524 5.140888 4.545478 4.697828 0.000000 2.530045 2.929298 1.496264 3.813523 3.791568 2.496181 4.297028 3.347946 0.000000 2.534847 2.965431 3.818589 1.497440 3.790089 4.299761 2.493180 3.771771 5.064464 0.000000 4.317483 5.823269 3.801734 3.803557 1.495377 2.511373 2.511850 6.594912 5.005669 5.002839 0.000000 2.932579 2.539809 3.592825 3.533837 5.012247 4.596507 4.551622 1.402889 3.905799 3.801055 6.348864 0.000000 3.772531 2.512202 4.339630 4.823313 6.433033 5.686293 6.062175 1.405182 3.987681 5.023609 7.887526 2.423606 0.000000 4.307855 3.819186 4.810550 4.888822 6.213973 5.755658 5.821876 2.427561 4.888855 5.055868 7.460456 1.397204 2.794364 0.000000 4.917181 3.801048 5.390554 5.886509 7.405505 6.656968 7.063284 2.429313 4.955356 6.026599 8.804449 2.795467 1.396847 2.417834 0.000000 5.137386 4.316059 5.591527 5.918357 7.315977 6.691235 6.966199 2.808991 5.347968 6.044751 8.620712 2.424794 2.424096 1.398261 1.398509 0.000000 2.144994 1.112854 2.718795 3.332437 4.794402 4.064820 4.496186 2.161228 2.677778 3.870053 6.260367 3.410906 2.643409 4.562321 4.022601 4.810334 0.000000 2.168566 1.112729 3.426866 2.667368 4.840107 4.584993 4.052274 2.135386 3.990188 2.522932 6.309422 3.070500 2.970718 4.297487 4.226633 4.767740 1.754030 0.000000 3.421583 4.681467 2.157606 3.889630 2.157409 1.086779 3.404221 5.308713 2.689324 5.386437 2.715265 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192.17119999999994 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525049 0.000000 1.428159 2.556095 0.000000 1.426954 2.567644 2.463993 0.000000 2.867518 4.392508 2.474118 2.475460 0.000000 2.457237 3.853401 1.415296 2.825357 1.415505 0.000000 2.456855 3.861876 2.823994 1.417188 1.414588 2.424135 0.000000 2.587095 1.536241 3.348169 3.537343 5.232126 4.623238 4.760956 0.000000 2.566029 2.969500 1.520122 3.866861 3.853277 2.535712 4.343813 3.446971 0.000000 2.574312 3.004737 3.874088 1.522812 3.852410 4.347606 2.533544 3.833054 5.140338 0.000000 4.387000 5.911915 3.866417 3.868212 1.519650 2.555651 2.555441 6.702450 5.088265 5.085413 0.000000 3.011668 2.581192 3.690220 3.608666 5.109765 4.687712 4.625873 1.418015 4.030987 3.882826 6.454474 0.000000 3.849630 2.558224 4.441808 4.894649 6.548361 5.793030 6.142839 1.419358 4.115691 5.087582 8.020858 2.437085 0.000000 4.408220 3.879755 4.941257 4.978141 6.334607 5.881352 5.912993 2.461820 5.059781 5.142062 7.585830 1.413753 2.816359 0.000000 5.020066 3.865781 5.527001 5.978662 7.545550 6.797307 7.164863 2.465213 5.128609 6.105334 8.959072 2.821877 1.412831 2.441458 0.000000 5.251468 4.388942 5.741908 6.018672 7.459215 6.841263 7.072708 2.853506 5.542154 6.132945 8.772523 2.452996 2.449650 1.413745 1.414378 0.000000 2.168066 1.107109 2.749401 3.376121 4.879979 4.118238 4.554629 2.155242 2.692255 3.918959 6.375446 3.423071 2.656870 4.592212 4.053524 4.850052 0.000000 2.162604 1.106653 3.437404 2.666918 4.881260 4.600842 4.068015 2.151620 4.015111 2.531461 6.376623 3.097567 3.006759 4.339619 4.276242 4.821497 1.763114 0.000000 3.446984 4.725069 2.170572 3.923111 2.173856 1.097773 3.421013 5.392949 2.718228 5.445364 2.756578 5.453056 6.444877 6.533054 7.383109 7.427833 4.834993 5.558685 0.000000 3.446492 4.737413 3.921735 2.172068 2.172762 3.420990 1.097757 5.602804 5.441563 2.711374 2.756196 5.357655 6.999584 6.583606 7.979715 7.805263 5.489924 4.758947 4.330684 0.000000 3.478854 4.060446 2.174493 4.638131 4.034206 2.619503 4.834571 4.461449 1.103278 6.021909 5.014610 4.887241 5.078461 5.803971 5.966991 6.296016 3.773203 5.098709 2.333019 5.911010 0.000000 2.917151 2.984705 2.186960 4.252385 4.499771 3.258496 4.868833 3.692434 1.107794 5.389302 5.760469 4.592492 4.136268 5.648619 5.284545 5.951419 2.320756 3.912410 3.460473 5.946157 1.783598 0.000000 2.873496 2.891013 2.184144 4.223019 4.527232 3.295284 4.869899 2.851577 1.105827 5.341944 5.796302 3.372668 3.342992 4.203882 4.181495 4.560662 2.710419 3.994548 3.523360 5.948287 1.787013 1.777733 0.000000 3.480505 4.090834 4.636407 2.173804 4.024104 4.828762 2.610807 4.843899 6.014416 1.103405 5.001783 4.694539 6.122057 5.863788 7.061135 6.954758 5.002397 3.625251 5.904502 2.320524 6.809264 6.331139 6.264851 0.000000 2.951778 3.069983 4.280347 2.191095 4.488359 4.877691 3.239257 4.125730 5.418704 1.107370 5.737912 4.500971 5.206524 5.772061 6.339138 6.584816 3.777280 2.309371 5.955472 3.421970 6.354972 5.442810 5.686626 1.780923 0.000000 2.874290 2.904090 4.229222 2.191498 4.543402 4.882275 3.312038 3.304847 5.334478 1.106118 5.815884 3.187839 4.496100 4.308316 5.351810 5.278130 3.938589 2.396458 5.961110 3.542212 6.275253 5.634065 5.305924 1.783926 1.779853 0.000000 4.906180 6.405012 4.124846 4.621092 2.181539 2.730640 3.421921 7.248082 5.120175 5.933469 1.104582 7.120206 8.488012 8.251203 9.459091 9.359098 6.703645 6.952810 2.529073 3.740949 4.843857 5.727741 5.937230 5.943972 6.483565 6.692272 0.000000 4.906155 6.408714 4.627819 4.117430 2.181720 3.433576 2.716880 7.302820 5.948462 5.099780 1.104395 7.069714 8.657847 8.241607 9.641081 9.461767 6.914242 6.706708 3.759778 2.502267 5.968792 6.523539 6.680539 4.812496 5.687060 5.933874 1.787335 0.000000 4.885849 6.381035 4.352085 4.372682 2.179794 3.074297 3.100475 6.951055 5.509302 5.536487 1.107741 6.487308 8.277356 7.473261 9.073781 8.722017 6.936342 6.897711 3.169757 3.214801 5.375741 6.325003 6.066184 5.394149 6.333049 6.119474 1.780582 1.781205 0.000000 2.664203 2.786638 3.357810 2.919780 4.287121 4.095454 3.751450 2.176264 4.066723 3.293425 5.557095 1.095992 3.431427 2.177784 3.917709 3.443766 3.767159 3.253795 4.927028 4.410304 4.845797 4.758872 3.632457 3.955162 4.115754 2.717201 6.310039 6.126987 5.536014 0.000000 4.165468 2.747962 4.713936 5.289877 6.949494 6.122211 6.570127 2.178725 4.226390 5.479532 8.445565 3.432852 1.097780 3.914124 2.176068 3.441687 2.430527 3.091743 6.738385 7.453976 5.196746 3.955008 3.596411 6.561784 5.390001 5.021090 8.827981 9.058814 8.820044 4.339818 0.000000 5.045542 4.755762 5.518436 5.415422 6.575775 6.259625 6.171470 3.450625 5.761198 5.558678 7.685335 2.176346 3.912589 1.096255 3.436644 2.178911 5.549760 5.186935 6.877848 6.733687 6.400241 6.472062 4.943274 6.116665 6.322776 4.709192 8.407597 8.327231 7.421811 2.502704 5.010353 0.000000 5.976210 4.734627 6.430693 6.987847 8.552394 7.735496 8.198547 3.454351 5.867291 7.083586 9.974361 3.918049 2.177197 3.437110 1.096204 2.180425 4.743386 5.091724 8.266960 9.028915 6.660467 5.898017 4.908193 8.059383 7.224601 6.333714 10.428035 10.671028 10.109789 5.013846 2.501600 4.345930 0.000000 6.318467 5.484732 6.756216 7.046673 8.415001 7.802922 8.052994 3.949366 6.501408 7.123525 9.673339 3.446995 3.444062 2.182824 2.182826 1.095860 5.924628 5.893030 8.337023 8.751287 7.178826 6.935978 5.475884 7.890632 7.603051 6.220389 10.264901 10.379782 9.541753 4.349662 4.347724 2.514491 2.515741 0.000000 1.0198515 0.2972674 0.2779339 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8118 LenP2D= 26878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.325700671056 -619.451037189655 -0.125336518599 -619.644697015291 -0.193659825636 -619.642922747098 0.001774268193 -619.646136630018 -0.003213882920 -619.646252921146 -0.000116291128 -619.646260881927 -0.000007960781 -619.646322155483 -0.000061273557 -619.646322173214 -0.000000017730 -619.646322467522 -0.000000294308 -619.646322568959 -0.000000101437 -619.646322579956 -0.000000010997 -619.646322580904 -0.000000000948 -619.646322580985 -0.000000000080 -619.646322580966 0.000000000019 -619.646322581 15 6.170027686707e+02 -3.494306726764e+03 1.229359313426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.01742326e-02 -1.12511977e-02 6.79598989e-02 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 6 6 6 6 6 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 0.002101088 -0.001619937 0.003983004 0.003866437 -0.002477633 0.015242627 0.000163669 0.006399087 -0.001946549 0.002355140 -0.005655374 -0.001469692 0.008828783 0.000925785 -0.001791111 -0.001219159 -0.002771410 0.000300650 -0.001160976 0.002322761 -0.000042544 0.000569761 0.002312698 0.006853519 -0.008291522 0.006723816 0.000297725 -0.004800992 -0.008988025 0.002533578 0.009594139 0.001140987 -0.005195401 0.005925866 -0.003140037 -0.002370126 -0.001378770 0.000652684 0.001581196 0.000079067 -0.003291974 -0.009593564 -0.009545850 0.003379508 0.004252302 -0.007688398 0.000105907 -0.006100637 -0.002566844 -0.001099253 -0.003480975 0.001874140 0.001912284 -0.002871599 0.002136424 0.006085012 -0.001514038 0.003808086 -0.005390404 -0.001098005 0.003738706 0.002181877 -0.001835744 -0.002187243 0.001798498 0.005817974 -0.003156769 0.000400265 0.000520159 0.003771863 -0.001005415 -0.001943117 -0.001661257 -0.002166170 0.005359008 -0.004195767 -0.001634316 0.000203768 0.001041427 0.004453624 0.000598727 0.002104188 -0.004058086 0.000880226 0.001071912 0.000050693 -0.005481745 0.003482436 -0.000369040 -0.001153182 0.000754312 0.002090767 0.006238903 0.000172443 -0.001583340 -0.004866984 -0.004731567 0.001934261 0.001671804 -0.004854771 0.000379898 -0.003580158 0.015242627 0.004116547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.652496444356 -619.652511604843 -0.000015160487 -619.652511584406 0.000000020437 -619.652511618526 -0.000000034120 -619.652511623236 -0.000000004710 -619.652511623459 -0.000000000224 -619.652511623498 -0.000000000039 -619.652511623493 0.000000000005 -619.652511623 8 6.162284139001e+02 -3.464460637887e+03 1.214888261849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.52174 0.92313 0.77691 0.90218 0.13405 0.22782 -0.00288 1.17442 0.81417 0.75426 0.53488 0.91977 0.77900 0.90516 0.10080 0.20894 0.05753 0.51262 0.26734 0.51267 0.24075 0.51745 0.24857 0.51755 0.24852 0.51273 0.25850 0.50864 0.26837 0.50744 0.24283 0.51266 0.25481 0.50869 0.25949 0.50944 0.24960 0.51037 0.26634 0.51065 0.26663 0.50734 0.25993 0.51497 0.23399 0.51671 0.25449 0.51637 0.26013 0.51647 0.25983 0.51615 0.25727 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 C C C C C 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 0.212048 -0.699491 0.343599 0.325984 0.481436 -0.624035 -0.626248 0.454231 -0.849238 -0.857803 -0.817064 -0.386219 -0.421121 -0.234041 -0.226784 -0.248929 0.220032 0.246573 0.233976 0.233931 0.228767 0.222992 0.249730 0.232532 0.231825 0.240965 0.223290 0.222715 0.232724 0.251044 0.228797 0.223496 0.223701 0.226582 0.00000 4.55671019e-02 -7.06254157e-03 5.66872856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1158 -0.0180 0.1441 0.1857 -90.1032 -93.2692 -92.5506 -2.1391 -3.1768 1.4258 1.8711 -1.2948 -0.5763 -2.1391 -3.1768 1.4258 -23.0431 1.5528 -3.0655 17.0266 9.4755 -20.6082 -18.9360 -2.8922 2.4328 -8.6014 -3980.4793 -987.9096 -617.2967 -84.0045 11.5629 -18.5781 -7.9066 45.5254 14.2561 -886.9704 -790.4470 -277.8526 16.6952 1.0113 -2.7179 0 -619.6525116 5.198E-9 2.433E-5 1.3911417,-0.9626873,-0.4284545,-1.5903413,-2.3618596,1.0600725 C01 [X(C16H18)] 0.0455671 -0.0070625 0.0566873 @ 0.000020114 -0.000046487 -0.000001224 -0.000068428 0.000007791 -0.000107878 -0.000029620 0.000066870 0.000015807 -0.000021259 -0.000022829 -0.000003270 0.000028833 -0.000007026 -0.000012637 -0.000006695 -0.000012962 -0.000008846 0.000005348 0.000014282 0.000029057 0.000044032 0.000002183 0.000092995 0.000063316 -0.000055581 -0.000030567 0.000004281 0.000061740 -0.000014336 -0.000044141 -0.000010914 0.000019928 -0.000002760 0.000002409 0.000000069 -0.000023264 0.000013502 -0.000033843 0.000007776 -0.000000627 -0.000011913 0.000017840 0.000003858 0.000020366 -0.000000499 -0.000003763 -0.000008379 0.000009365 0.000002647 0.000019711 0.000007379 -0.000016283 0.000007654 0.000001459 0.000007597 -0.000001986 0.000000915 -0.000010495 0.000003099 0.000006047 0.000008956 0.000003302 -0.000021233 0.000004959 0.000007990 -0.000019212 0.000010965 0.000002971 0.000000471 -0.000015136 -0.000008399 -0.000003163 -0.000017369 0.000014213 -0.000012581 -0.000004156 0.000012159 0.000011318 0.000004657 0.000008536 0.000005552 -0.000014297 -0.000001759 0.000007734 0.000005822 -0.000008005 0.000011063 -0.000000459 -0.000006173 0.000000706 0.000007954 0.000008257 0.000005029 0.000000824 -0.000003687 -0.000003580 0.000003299 -0.000000015 -0.000002145 0.000008072 -0.000003197 192.17119999999994 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000277956 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32386.inp" -scrdir="/scratch/" chk=000277956-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 000277956 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 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000030 0.170119 0.029705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.454865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.6914332504 196 456 196 57 57 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 34 34 34 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 0 192.17119999999994 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.525049 0.000000 1.428159 2.556095 0.000000 1.426955 2.567644 2.463994 0.000000 2.867518 4.392508 2.474118 2.475460 0.000000 2.457237 3.853401 1.415296 2.825358 1.415506 0.000000 2.456855 3.861876 2.823995 1.417189 1.414588 2.424135 0.000000 2.587095 1.536241 3.348170 3.537343 5.232126 4.623238 4.760956 0.000000 2.566029 2.969500 1.520122 3.866861 3.853278 2.535711 4.343813 3.446971 0.000000 2.574313 3.004737 3.874088 1.522812 3.852410 4.347606 2.533545 3.833054 5.140338 0.000000 4.387001 5.911916 3.866418 3.868213 1.519651 2.555652 2.555441 6.702451 5.088265 5.085414 0.000000 3.011668 2.581192 3.690220 3.608666 5.109766 4.687712 4.625874 1.418016 4.030987 3.882826 6.454474 0.000000 3.849630 2.558224 4.441808 4.894649 6.548361 5.793030 6.142839 1.419358 4.115691 5.087583 8.020858 2.437085 0.000000 4.408219 3.879755 4.941258 4.978140 6.334606 5.881352 5.912993 2.461820 5.059781 5.142062 7.585830 1.413753 2.816359 0.000000 5.020066 3.865781 5.527001 5.978662 7.545550 6.797306 7.164863 2.465212 5.128608 6.105334 8.959073 2.821877 1.412831 2.441459 0.000000 5.251467 4.388941 5.741907 6.018671 7.459214 6.841262 7.072708 2.853506 5.542153 6.132945 8.772523 2.452995 2.449650 1.413745 1.414378 0.000000 2.168065 1.107109 2.749401 3.376121 4.879978 4.118236 4.554628 2.155242 2.692255 3.918959 6.375446 3.423071 2.656870 4.592212 4.053525 4.850052 0.000000 2.162604 1.106652 3.437404 2.666919 4.881260 4.600842 4.068016 2.151620 4.015111 2.531462 6.376624 3.097568 3.006759 4.339619 4.276241 4.821497 1.763113 0.000000 3.446985 4.725069 2.170572 3.923111 2.173856 1.097773 3.421013 5.392950 2.718229 5.445365 2.756578 5.453056 6.444877 6.533054 7.383109 7.427832 4.834992 5.558685 0.000000 3.446492 4.737413 3.921736 2.172068 2.172762 3.420990 1.097757 5.602804 5.441563 2.711374 2.756196 5.357655 6.999584 6.583606 7.979716 7.805262 5.489923 4.758948 4.330684 0.000000 3.478853 4.060446 2.174493 4.638131 4.034206 2.619502 4.834571 4.461449 1.103279 6.021910 5.014610 4.887241 5.078462 5.803971 5.966992 6.296015 3.773203 5.098709 2.333018 5.911010 0.000000 2.917151 2.984706 2.186960 4.252386 4.499771 3.258496 4.868833 3.692434 1.107794 5.389303 5.760469 4.592493 4.136269 5.648619 5.284545 5.951418 2.320756 3.912410 3.460473 5.946158 1.783598 0.000000 2.873496 2.891013 2.184144 4.223020 4.527232 3.295284 4.869899 2.851578 1.105826 5.341945 5.796302 3.372669 3.342993 4.203883 4.181496 4.560663 2.710419 3.994548 3.523360 5.948287 1.787013 1.777732 0.000000 3.480505 4.090834 4.636407 2.173803 4.024103 4.828762 2.610807 4.843900 6.014416 1.103404 5.001783 4.694539 6.122057 5.863788 7.061136 6.954758 5.002396 3.625252 5.904502 2.320523 6.809264 6.331139 6.264851 0.000000 2.951778 3.069983 4.280348 2.191095 4.488358 4.877692 3.239257 4.125730 5.418704 1.107370 5.737912 4.500971 5.206524 5.772061 6.339138 6.584816 3.777279 2.309371 5.955473 3.421971 6.354972 5.442811 5.686626 1.780923 0.000000 2.874289 2.904090 4.229222 2.191497 4.543401 4.882275 3.312037 3.304847 5.334477 1.106117 5.815884 3.187839 4.496099 4.308316 5.351810 5.278129 3.938589 2.396458 5.961109 3.542212 6.275253 5.634065 5.305924 1.783926 1.779853 0.000000 4.906181 6.405012 4.124847 4.621092 2.181540 2.730641 3.421921 7.248083 5.120176 5.933469 1.104582 7.120206 8.488013 8.251203 9.459092 9.359098 6.703645 6.952810 2.529073 3.740949 4.843857 5.727741 5.937230 5.943972 6.483565 6.692272 0.000000 4.906155 6.408714 4.627820 4.117430 2.181721 3.433577 2.716880 7.302821 5.948463 5.099780 1.104395 7.069714 8.657847 8.241607 9.641081 9.461766 6.914241 6.706708 3.759779 2.502267 5.968792 6.523540 6.680539 4.812496 5.687061 5.933874 1.787336 0.000000 4.885849 6.381035 4.352085 4.372682 2.179794 3.074297 3.100475 6.951056 5.509302 5.536487 1.107740 6.487309 8.277356 7.473261 9.073781 8.722016 6.936342 6.897712 3.169757 3.214802 5.375740 6.325003 6.066184 5.394149 6.333050 6.119474 1.780581 1.781205 0.000000 2.664203 2.786637 3.357810 2.919780 4.287121 4.095454 3.751450 2.176264 4.066722 3.293425 5.557095 1.095991 3.431426 2.177783 3.917709 3.443765 3.767158 3.253794 4.927028 4.410304 4.845797 4.758872 3.632458 3.955162 4.115754 2.717200 6.310039 6.126987 5.536015 0.000000 4.165467 2.747962 4.713936 5.289876 6.949493 6.122210 6.570127 2.178724 4.226390 5.479532 8.445565 3.432852 1.097781 3.914125 2.176068 3.441687 2.430527 3.091742 6.738385 7.453976 5.196746 3.955008 3.596411 6.561783 5.390000 5.021090 8.827981 9.058814 8.820044 4.339817 0.000000 5.045542 4.755762 5.518436 5.415422 6.575775 6.259625 6.171470 3.450625 5.761197 5.558678 7.685335 2.176345 3.912588 1.096254 3.436643 2.178910 5.549760 5.186935 6.877848 6.733687 6.400241 6.472061 4.943274 6.116666 6.322776 4.709191 8.407598 8.327232 7.421812 2.502704 5.010353 0.000000 5.976209 4.734627 6.430693 6.987847 8.552394 7.735496 8.198547 3.454351 5.867290 7.083586 9.974361 3.918049 2.177196 3.437111 1.096204 2.180425 4.743387 5.091724 8.266960 9.028916 6.660467 5.898017 4.908194 8.059383 7.224601 6.333714 10.428035 10.671029 10.109789 5.013846 2.501601 4.345930 0.000000 6.318466 5.484732 6.756216 7.046672 8.415001 7.802922 8.052994 3.949365 6.501407 7.123525 9.673340 3.446995 3.444061 2.182824 2.182827 1.095861 5.924628 5.893030 8.337023 8.751287 7.178826 6.935978 5.475884 7.890633 7.603051 6.220389 10.264901 10.379782 9.541753 4.349661 4.347724 2.514491 2.515741 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:11,9,10,16,14,15,12,13,6,7,2,5,3,4,8,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:34C3CC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s3s5;s4s5;s2;s3;s4;s5;s8;s8;s12;s13;s14s15;s2;s2;s6;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0198514 0.2972674 0.2779339 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= 8778 NPrTT= 44346 LenC2= 8118 LenP2D= 26878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.87D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -619.355042582158 -619.471111483932 -0.116068901774 -619.650629498116 -0.179518014184 -619.648170382245 0.002459115871 -619.652302485063 -0.004132102818 -619.652444585926 -0.000142100863 -619.652459614978 -0.000015029052 -619.652461564789 -0.000001949812 -619.652518816711 -0.000057251921 -619.652519161250 -0.000000344539 -619.652519124560 0.000000036690 -619.652519222286 -0.000000097726 -619.652519225549 -0.000000003263 -619.652519225909 -0.000000000360 -619.652519225925 -0.000000000016 -619.652519225939 -0.000000000015 -619.652519226 16 6.162283694143e+02 -3.464460565123e+03 1.214888243232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203025. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 3.50D+02 7.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 6.58D+01 1.49D+00. 102 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.50D-01 4.74D-02. 102 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 3.69D-05 6.75D-04. 57 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 6.20D-09 9.26D-06. 4 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 4.63D-13 4.80D-08. 2 vectors produced by pass 6 Test12= 7.92D-15 1.00D-09 XBig12= 4.26D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.709 10.069 146.990 13.192 5.152 137.477 361.673 29.691 272.890 37.705 17.957 268.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2233.200S 2018-03-25T22:50:10.000+02:00 -9.91221 -9.90561 -9.90447 -9.90441 -9.90252 -9.90138 -9.90066 -9.90022 -9.89967 -9.89902 -9.89666 -9.88852 -9.88787 -9.88731 -9.88621 -9.88335 -0.78041 -0.76846 -0.71635 -0.70022 -0.68402 -0.66815 -0.63400 -0.62658 -0.60481 -0.58294 -0.54000 -0.52340 -0.50979 -0.49485 -0.45517 -0.43222 -0.42670 -0.40346 -0.39347 -0.37876 -0.37546 -0.36677 -0.36330 -0.36075 -0.36004 -0.35300 -0.35006 -0.34780 -0.34014 -0.33376 -0.31469 -0.30860 -0.29989 -0.29531 -0.28294 -0.28220 -0.27824 -0.22115 -0.21321 -0.20377 -0.19700 -0.03477 -0.03182 -0.02515 -0.02168 0.08403 0.08831 0.09253 0.09868 0.10412 0.10972 0.11235 0.12824 0.13239 0.13681 0.14222 0.14288 0.15026 0.15659 0.16200 0.16368 0.16672 0.16977 0.17441 0.17642 0.18764 0.18888 0.19764 0.20659 0.21826 0.22309 0.23290 0.23843 0.25572 0.25698 0.26024 0.27075 0.27255 0.27762 0.28686 0.29762 0.30234 0.30517 0.31305 0.32772 0.33391 0.34499 0.35204 0.35585 0.36807 0.37159 0.37475 0.37999 0.38301 0.39179 0.39430 0.40111 0.40782 0.41750 0.42119 0.43083 0.43366 0.43690 0.44055 0.45745 0.46286 0.46524 0.47357 0.47685 0.49579 0.50430 0.51807 0.53734 0.53899 0.54597 0.57256 0.59635 0.61153 0.61240 0.62839 0.63816 0.65723 0.66376 0.68183 0.70861 0.73342 0.75745 0.78052 0.79082 0.81003 0.85478 0.88688 0.90197 0.91364 0.92182 0.93644 0.94222 0.96515 1.00007 1.01289 1.02857 1.03156 1.05356 1.06461 1.07650 1.08972 1.11137 1.12073 1.12855 1.13386 1.14429 1.17522 1.19763 1.21036 1.22478 1.23387 1.28746 1.29334 1.30692 1.33063 1.36838 1.43256 1.48447 1.51352 22.30139 22.38346 22.55376 22.55957 22.56259 22.61497 22.63302 22.64802 22.65239 22.65994 22.68894 22.70348 22.72025 22.73104 22.78360 22.83366 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 C C C C C 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 0.212146 -0.699552 0.343515 0.326008 0.481410 -0.623996 -0.626284 0.454219 -0.849251 -0.857805 -0.817041 -0.386251 -0.421105 -0.234022 -0.226778 -0.248933 0.220047 0.246584 0.233967 0.233943 0.228773 0.222993 0.249745 0.232533 0.231818 0.240962 0.223287 0.222711 0.232720 0.251056 0.228805 0.223487 0.223702 0.226586 0.00000 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 C C C C C C C C C C C C C C C C 0.212146 -0.232921 0.343515 0.326008 0.481410 -0.390029 -0.392340 0.454219 -0.147740 -0.152492 -0.138323 -0.135195 -0.192300 -0.010535 -0.003076 -0.022347 0.00000 4.41361066e-02 7.21145474e-03 -5.77886832e-02 2.18708563e+02 1.00694392e+01 1.46990034e+02 1.31921251e+01 5.15163344e+00 1.37476912e+02 -27.3327 -4.0314 -0.0008 -0.0005 -0.0003 9.0005 13.4373 23.5553 42.2865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.2684 23.5322 42.1778 48.5078 119.2779 155.1881 177.5529 186.6429 192.0292 230.8053 244.7639 267.0463 310.2153 341.4223 360.8156 404.3759 454.2733 490.0478 499.7188 525.1704 531.9554 539.6028 564.2969 606.1985 616.3613 703.0612 721.4258 736.6779 796.2352 806.0224 856.8021 866.5652 873.1367 895.5842 916.1360 957.2580 969.1445 979.2212 989.7009 996.2485 1016.5264 1017.0788 1026.9440 1041.5199 1044.6050 1045.1519 1050.0109 1081.2969 1147.7723 1170.7273 1186.4339 1189.7651 1197.4564 1219.1427 1263.8957 1280.2843 1316.4040 1334.4221 1369.1455 1381.8432 1394.6165 1399.8451 1401.4071 1415.5037 1437.7364 1444.4342 1469.7653 1471.8402 1472.9966 1474.7279 1478.0895 1483.3170 1485.7625 1500.9902 1589.8864 1592.4590 1612.3826 1621.3171 2969.0008 2971.0878 2972.1882 2985.5483 3028.3815 3045.7363 3046.9812 3052.6384 3080.6485 3081.1141 3082.0428 3109.0576 3110.6498 3113.4904 3121.3284 3133.8681 3144.0349 3161.0299 1.0140 3.6574 3.8004 4.0552 3.5955 1.1522 2.1172 2.0200 1.5731 2.5452 4.1076 2.4932 2.8110 3.8674 2.3145 2.8423 2.6650 2.8310 4.8004 3.1711 3.9204 3.9974 4.1754 3.6812 6.1406 2.4243 2.7931 1.5177 3.8829 3.9215 1.2492 1.3631 1.8640 1.3121 1.5693 3.5073 1.6124 1.3917 5.7889 1.3288 1.6504 1.5851 2.2376 1.5428 1.5598 1.8470 1.6068 1.6112 2.8277 1.0573 1.3006 1.4506 1.5285 1.6697 1.3658 1.5923 6.3540 1.3172 5.3511 6.9716 1.2299 1.2935 1.2516 2.4878 2.0245 1.5341 1.3171 1.0718 1.0566 1.0904 1.2745 1.3762 1.4631 1.3471 6.7064 6.1838 5.9893 6.0114 1.0385 1.0382 1.0384 1.0596 1.0994 1.0956 1.0966 1.0951 1.0983 1.0996 1.0987 1.0908 1.0871 1.0917 1.0858 1.0913 1.0957 1.1014 0.0004 0.0012 0.0040 0.0056 0.0301 0.0163 0.0393 0.0415 0.0342 0.0799 0.1450 0.1048 0.1594 0.2656 0.1775 0.2738 0.3240 0.4006 0.7063 0.5153 0.6536 0.6858 0.7834 0.7970 1.3745 0.7060 0.8565 0.4853 1.4504 1.5011 0.5403 0.6031 0.8373 0.6201 0.7760 1.8935 0.8923 0.7863 3.3408 0.7770 1.0048 0.9661 1.3904 0.9860 1.0028 1.1887 1.0438 1.1099 2.1948 0.8538 1.0786 1.2098 1.2913 1.4621 1.2855 1.5378 6.4875 1.3819 5.9101 7.8433 1.4094 1.4934 1.4483 2.9369 2.4656 1.8858 1.6764 1.3680 1.3507 1.3971 1.6406 1.7841 1.9030 1.7881 9.9879 9.2394 9.1740 9.3103 5.3938 5.3997 5.4044 5.5647 5.9403 5.9881 5.9983 6.0124 6.1411 6.1501 6.1489 6.2123 6.1974 6.2349 6.2328 6.3145 6.3814 6.4844 0.4516 0.0092 0.0071 0.1074 0.2407 1.5906 2.4688 2.3038 2.3255 0.0292 0.7719 0.9469 0.3675 1.8041 1.0526 0.0584 6.6260 1.1403 2.1626 0.0210 0.8629 1.0115 0.1287 7.1536 0.5765 20.5468 18.9714 58.6741 1.4222 2.8827 0.0523 20.1002 3.6274 0.0351 0.5283 0.3534 7.3157 0.2374 0.3518 0.3548 11.6013 4.6386 11.6834 4.8884 0.7625 1.1161 25.9127 7.6356 2.3501 0.1013 0.4115 1.8054 0.8645 2.6307 0.2277 0.8995 0.1376 0.7491 0.8484 1.1017 10.6329 14.6510 6.3035 1.2565 4.2193 5.5876 11.1965 26.1964 12.7818 5.4884 1.0947 31.1800 31.6904 18.0531 6.5202 5.6358 12.5403 21.5942 37.2515 42.2715 27.3046 25.6845 12.9560 13.7972 19.1654 25.6372 14.6759 23.8309 25.1585 33.3327 9.3662 18.4327 0.2584 15.5985 40.6038 28.0670 6 6 6 6 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.25 0.24 -0.46 -0.19 0.30 0.43 -0.05 -0.59 0.01 0.00 0.01 0.00 0.00 -0.01 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