Gaussian 09 GINC-KIMIK2158 CBGUSER 000007094 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3877.inp" -scrdir="/scratch/" chk=000007094.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007094 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 13 5 6 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 1.5276 1.5346 1.5347 1.0996 1.5346 1.5347 1.0995 1.527 1.0973 1.094 1.527 1.094 1.0972 1.527 1.0973 1.094 1.5271 1.0941 1.0972 1.5254 1.096 1.0971 1.5255 1.0971 1.0959 1.5255 1.0959 1.097 1.5255 1.0971 1.0959 1.0958 1.0971 1.0957 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 15 1 1 1 8 8 17 2 2 2 9 9 19 2 2 2 10 10 21 3 3 3 11 11 23 4 4 4 11 11 25 5 5 5 12 12 27 6 6 6 12 12 29 7 7 7 8 8 31 9 9 9 10 10 33 1 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 13 4 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 110.6798 110.6767 108.8507 110.8616 107.8847 107.7776 110.6798 110.6793 108.8559 110.8552 107.882 107.7791 111.662 110.1989 111.5106 109.3572 106.621 107.3297 111.662 111.5349 110.2499 106.3463 109.4132 107.4706 111.6653 110.1989 111.5096 109.357 106.6245 107.3239 111.6665 111.5368 110.2489 106.3409 109.4166 107.4667 111.6508 109.6703 109.4615 109.6097 109.414 106.9171 111.6565 109.467 109.6768 109.3939 109.6113 106.9177 111.6462 109.6682 109.4568 109.6098 109.4162 106.9268 111.6483 109.4604 109.6738 109.4002 109.6173 106.9238 111.5783 109.6856 109.4149 109.6865 109.4076 106.955 111.583 109.6767 109.4141 109.6847 109.408 106.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3 3 3 4 4 4 13 13 13 2 2 2 4 4 4 13 13 13 2 2 2 3 3 3 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 6 14 5 6 14 5 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 58.3443 -178.343 -60.0624 -178.3367 -55.0241 63.2566 -60.0625 63.2501 -178.4692 177.8319 56.0868 -63.0011 54.6198 -67.1252 173.7868 -63.1754 175.0795 55.9916 -177.8221 63.3431 -55.9704 -54.6082 -173.4431 67.2435 63.2522 -55.5826 -174.8961 177.8338 56.0868 -62.9932 54.6229 -67.1241 173.7959 -63.1688 175.0842 56.0042 -177.8274 63.3402 -55.969 -54.6163 -173.4486 67.2422 63.2382 -55.5941 -174.9034 -54.7919 -176.4845 66.5109 67.4377 -54.2549 -171.2595 -176.818 61.4895 -55.5152 54.7692 -66.5158 176.472 176.6457 55.3607 -61.6515 -67.5637 171.1513 54.1391 -54.7902 -176.4784 66.5092 67.4415 -54.2468 -171.2592 -176.8192 61.4925 -55.5199 54.777 -66.5061 176.4798 176.655 55.372 -61.6421 -67.5601 171.1569 54.1428 54.4658 176.2177 -66.7501 176.1933 -62.0547 54.9775 -66.8646 54.8874 171.9196 -54.4573 -176.2088 66.7628 66.87 -54.8814 -171.9099 -176.1979 62.0507 -54.9778 54.4655 176.2121 -66.7534 176.1874 -62.0659 54.9685 -66.8574 54.8892 171.9236 -54.4593 -176.2013 66.7631 66.8587 -54.8834 -171.9189 -176.1948 62.0632 -54.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 6786 NPrTT= 33214 LenC2= 6474 LenP2D= 22112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.52D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00373 0.00519 0.00540 0.00552 0.00576 0.00594 0.00683 0.01871 0.01906 0.01932 0.01966 0.03524 0.03608 0.03662 0.03702 0.03867 0.03868 0.04181 0.04325 0.04517 0.04719 0.04813 0.04858 0.04880 0.04882 0.04917 0.04949 0.05503 0.05509 0.05656 0.05672 0.06024 0.06029 0.06491 0.06803 0.07986 0.07988 0.08173 0.08190 0.08202 0.08202 0.08296 0.08355 0.08358 0.08362 0.08481 0.08605 0.08678 0.09575 0.12046 0.12056 0.12190 0.12380 0.14141 0.15050 0.16073 0.17012 0.17288 0.20834 0.21869 0.23792 0.27731 0.27768 0.27909 0.28307 0.28313 0.28992 0.29402 0.29506 0.29521 0.29697 0.30899 0.31003 0.32311 0.33334 0.33732 0.33827 0.33978 0.33983 0.33989 0.33994 0.34000 0.34001 0.34011 0.34012 0.34021 0.34101 0.34135 0.34140 0.34143 0.34158 0.34211 0.34345 0.34356 0.35358 0.35949 RFO step: Lambda=-5.91731260D-08. 1 2 0.00137301 0.00000083 0.00000058 0.00000012 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.95860 2.93814 2.93774 2.10707 2.93814 2.93774 2.10707 2.92516 2.10085 2.08974 2.92527 2.08975 2.10087 2.92516 2.10084 2.08974 2.92527 2.08975 2.10087 2.91920 2.09353 2.09814 2.91923 2.09816 2.09353 2.91920 2.09353 2.09814 2.91923 2.09816 2.09353 2.09317 2.09762 2.09317 2.09762 1.95735 1.95928 1.87511 1.90800 1.88041 1.88015 1.95734 1.95928 1.87511 1.90800 1.88041 1.88015 1.97030 1.89462 1.92643 1.90500 1.90133 1.86301 1.97010 1.92611 1.89528 1.90081 1.90539 1.86301 1.97030 1.89462 1.92643 1.90500 1.90133 1.86301 1.97010 1.92611 1.89528 1.90081 1.90539 1.86302 1.94850 1.91661 1.90450 1.92766 1.90179 1.86257 1.94920 1.90417 1.91652 1.90152 1.92763 1.86255 1.94850 1.91661 1.90450 1.92766 1.90179 1.86257 1.94920 1.90417 1.91652 1.90152 1.92763 1.86255 1.92540 1.92810 1.90786 1.92795 1.90794 1.86549 1.92539 1.92810 1.90786 1.92795 1.90794 1.86548 0.99542 -3.13154 -1.06766 -3.13154 -0.97531 1.08856 -1.06766 1.08856 -3.13075 3.11773 1.00326 -1.03296 0.93303 -1.18144 3.06552 -1.10552 3.06320 1.02697 -3.11586 1.03589 -1.00056 -0.93227 -3.06372 1.18302 1.10644 -1.02501 -3.06145 3.11773 1.00326 -1.03296 0.93303 -1.18144 3.06552 -1.10552 3.06320 1.02697 -3.11585 1.03589 -1.00056 -0.93227 -3.06371 1.18302 1.10644 -1.02500 -3.06145 -0.97222 -3.11634 1.13095 1.13634 -1.00777 -3.04367 -3.11874 1.02033 -1.01556 0.97126 -1.13180 3.11576 3.11686 1.01380 -1.02182 -1.13829 3.04184 1.00621 -0.97222 -3.11634 1.13095 1.13634 -1.00778 -3.04367 -3.11874 1.02033 -1.01556 0.97126 -1.13180 3.11576 3.11686 1.01380 -1.02182 -1.13829 3.04183 1.00621 0.96427 3.10095 -1.13420 3.10207 -1.04444 1.00360 -1.14050 0.99619 3.04423 -0.96403 -3.10079 1.13439 1.14058 -0.99618 -3.04419 -3.10218 1.04424 -1.00377 0.96427 3.10095 -1.13419 3.10207 -1.04443 1.00361 -1.14050 0.99619 3.04423 -0.96403 -3.10079 1.13439 1.14058 -0.99618 -3.04419 -3.10218 1.04424 -1.00377 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 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0.00003 0.00001 0.00021 0.00009 0.00007 0.00022 0.00009 0.00007 0.00004 0.00009 0.00013 0.00019 0.00025 0.00028 0.00017 0.00023 0.00026 0.00015 0.00003 0.00001 0.00021 0.00009 0.00007 0.00022 0.00009 0.00007 0.00007 -0.00009 -0.00007 0.00006 -0.00010 -0.00008 0.00000 -0.00016 -0.00014 -0.00012 0.00006 0.00004 0.00000 0.00017 0.00015 -0.00002 0.00015 0.00013 0.00007 -0.00009 -0.00007 0.00006 -0.00010 -0.00009 0.00000 -0.00016 -0.00014 -0.00012 0.00006 0.00004 0.00000 0.00017 0.00015 -0.00002 0.00015 0.00013 -0.00019 0.00004 0.00013 -0.00006 0.00004 0.00014 -0.00006 0.00000 -0.00003 0.00006 -0.00002 0.00005 -0.00004 0.00000 -0.00003 0.00006 -0.00002 0.00005 -0.00004 0.00008 0.00001 0.00006 0.00007 0.00006 0.00002 0.00008 0.00001 0.00006 0.00007 0.00006 0.00002 -0.00002 0.00007 -0.00002 0.00007 0.00021 -0.00019 0.00012 0.00001 -0.00011 -0.00005 0.00021 -0.00019 0.00012 0.00001 -0.00011 -0.00005 -0.00001 0.00014 -0.00005 0.00008 -0.00018 0.00002 0.00003 0.00002 -0.00001 -0.00008 0.00001 0.00003 -0.00001 0.00014 -0.00005 0.00008 -0.00018 0.00002 0.00003 0.00002 -0.00001 -0.00008 0.00001 0.00003 0.00012 -0.00003 0.00000 -0.00012 0.00007 -0.00004 -0.00002 0.00007 -0.00002 0.00013 -0.00012 -0.00004 0.00012 -0.00003 0.00000 -0.00012 0.00007 -0.00004 -0.00002 0.00007 -0.00002 0.00013 -0.00012 -0.00004 0.00002 -0.00010 0.00010 -0.00006 0.00008 -0.00003 0.00002 -0.00010 0.00010 -0.00007 0.00008 -0.00003 -0.00220 -0.00217 -0.00226 -0.00217 -0.00213 -0.00222 -0.00226 -0.00222 -0.00232 -0.00019 -0.00039 -0.00047 -0.00011 -0.00031 -0.00039 0.00001 -0.00019 -0.00027 -0.00019 -0.00012 -0.00017 -0.00004 0.00003 -0.00002 -0.00020 -0.00013 -0.00018 -0.00019 -0.00039 -0.00047 -0.00011 -0.00031 -0.00039 0.00001 -0.00019 -0.00027 -0.00019 -0.00012 -0.00016 -0.00004 0.00003 -0.00002 -0.00020 -0.00013 -0.00018 0.00016 0.00026 0.00033 0.00040 0.00049 0.00056 0.00036 0.00046 0.00053 0.00002 -0.00017 -0.00016 0.00001 -0.00019 -0.00017 0.00001 -0.00019 -0.00017 0.00016 0.00026 0.00033 0.00040 0.00049 0.00056 0.00036 0.00046 0.00053 0.00002 -0.00017 -0.00016 0.00001 -0.00018 -0.00017 0.00001 -0.00018 -0.00017 -0.00014 -0.00027 -0.00031 -0.00017 -0.00031 -0.00035 -0.00026 -0.00039 -0.00043 0.00009 0.00024 0.00027 0.00026 0.00041 0.00044 0.00021 0.00036 0.00040 -0.00014 -0.00027 -0.00031 -0.00018 -0.00031 -0.00035 -0.00026 -0.00039 -0.00043 0.00009 0.00024 0.00027 0.00026 0.00041 0.00044 0.00021 0.00036 0.00040 2.95841 2.93818 2.93787 2.10701 2.93818 2.93787 2.10701 2.92516 2.10081 2.08979 2.92524 2.08980 2.10083 2.92516 2.10081 2.08979 2.92524 2.08980 2.10083 2.91928 2.09355 2.09820 2.91930 2.09821 2.09355 2.91928 2.09355 2.09820 2.91930 2.09821 2.09355 2.09316 2.09769 2.09316 2.09769 1.95755 1.95909 1.87523 1.90802 1.88030 1.88010 1.95755 1.95909 1.87523 1.90802 1.88030 1.88010 1.97029 1.89476 1.92638 1.90508 1.90115 1.86302 1.97013 1.92613 1.89527 1.90073 1.90539 1.86305 1.97029 1.89476 1.92638 1.90508 1.90115 1.86302 1.97013 1.92613 1.89527 1.90073 1.90539 1.86305 1.94862 1.91659 1.90450 1.92753 1.90187 1.86253 1.94918 1.90424 1.91651 1.90165 1.92751 1.86251 1.94862 1.91659 1.90450 1.92753 1.90187 1.86253 1.94918 1.90424 1.91651 1.90165 1.92751 1.86251 1.92542 1.92800 1.90796 1.92789 1.90802 1.86545 1.92542 1.92800 1.90796 1.92789 1.90802 1.86545 0.99322 -3.13370 -1.06992 -3.13370 -0.97744 1.08634 -1.06992 1.08634 -3.13306 3.11754 1.00287 -1.03343 0.93292 -1.18175 3.06513 -1.10551 3.06301 1.02670 -3.11604 1.03576 -1.00073 -0.93231 -3.06369 1.18301 1.10624 -1.02514 -3.06163 3.11754 1.00287 -1.03343 0.93292 -1.18175 3.06513 -1.10551 3.06301 1.02670 -3.11604 1.03577 -1.00073 -0.93231 -3.06369 1.18301 1.10624 -1.02514 -3.06163 -0.97206 -3.11608 1.13128 1.13674 -1.00728 -3.04311 -3.11838 1.02078 -1.01504 0.97129 -1.13197 3.11560 3.11688 1.01361 -1.02199 -1.13827 3.04165 1.00604 -0.97206 -3.11608 1.13128 1.13674 -1.00728 -3.04311 -3.11838 1.02078 -1.01504 0.97129 -1.13197 3.11560 3.11688 1.01361 -1.02199 -1.13827 3.04165 1.00604 0.96413 3.10068 -1.13451 3.10189 -1.04474 1.00326 -1.14075 0.99579 3.04380 -0.96394 -3.10055 1.13466 1.14084 -0.99578 -3.04375 -3.10197 1.04460 -1.00337 0.96413 3.10068 -1.13451 3.10189 -1.04474 1.00326 -1.14075 0.99579 3.04380 -0.96394 -3.10055 1.13466 1.14084 -0.99578 -3.04375 -3.10197 1.04460 -1.00337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.005357 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657459e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 2 3 4 13 5 6 14 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 1.5656 1.5548 1.5546 1.115 1.5548 1.5546 1.115 1.5479 1.1117 1.1058 1.548 1.1058 1.1117 1.5479 1.1117 1.1058 1.548 1.1058 1.1117 1.5448 1.1078 1.1103 1.5448 1.1103 1.1078 1.5448 1.1078 1.1103 1.5448 1.1103 1.1078 1.1077 1.11 1.1077 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 7 7 15 1 1 1 8 8 17 2 2 2 9 9 19 2 2 2 10 10 21 3 3 3 11 11 23 4 4 4 11 11 25 5 5 5 12 12 27 6 6 6 12 12 29 7 7 7 8 8 31 9 9 9 10 10 33 1 1 1 1 1 1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 13 4 13 13 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 8 31 32 31 32 32 10 33 34 33 34 34 112.1476 112.2583 107.4357 109.3205 107.7398 107.7248 112.1476 112.2584 107.4357 109.3205 107.7398 107.7248 112.89 108.5535 110.3762 109.1484 108.938 106.7424 112.8787 110.358 108.5916 108.9081 109.1707 106.7428 112.89 108.5535 110.3761 109.1484 108.938 106.7424 112.8787 110.358 108.5917 108.9081 109.1706 106.7429 111.641 109.8137 109.1199 110.4467 108.9647 106.7175 111.6811 109.1007 109.8086 108.9493 110.4451 106.7163 111.641 109.8138 109.12 110.4467 108.9647 106.7173 111.6811 109.1007 109.8086 108.9493 110.4451 106.7163 110.317 110.472 109.3123 110.4636 109.3169 106.8844 110.317 110.472 109.3123 110.4637 109.3169 106.8844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3 3 3 4 4 4 13 13 13 2 2 2 4 4 4 13 13 13 2 2 2 3 3 3 13 13 13 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 1 1 1 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 5 6 14 5 6 14 5 6 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 8 31 32 8 31 32 8 31 32 7 31 32 7 31 32 7 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 57.0335 -179.4239 -61.1725 -179.4239 -55.8813 62.3701 -61.1725 62.3701 -179.3785 178.633 57.4828 -59.1844 53.4586 -67.6915 175.6413 -63.3414 175.5084 58.8412 -178.5254 59.3519 -57.3279 -53.4152 -175.538 67.7822 63.3943 -58.7285 -175.4082 178.633 57.4828 -59.1844 53.4586 -67.6916 175.6412 -63.3415 175.5083 58.8411 -178.5253 59.3519 -57.3279 -53.4152 -175.5379 67.7822 63.3944 -58.7284 -175.4082 -55.7044 -178.5531 64.7989 65.1075 -57.7412 -174.3892 -178.6908 58.4604 -58.1876 55.6494 -64.8474 178.52 178.5831 58.0864 -58.5462 -65.219 174.2843 57.6517 -55.7044 -178.5532 64.7989 65.1075 -57.7414 -174.3893 -178.6908 58.4604 -58.1876 55.6493 -64.8474 178.52 178.5831 58.0863 -58.5462 -65.219 174.2843 57.6517 55.2484 177.6712 -64.9846 177.7353 -59.8418 57.5023 -65.3456 57.0772 174.4214 -55.2346 -177.6624 64.9956 65.3505 -57.0772 -174.4192 -177.7418 59.8304 -57.5116 55.2485 177.6713 -64.9846 177.7355 -59.8416 57.5025 -65.3456 57.0773 174.4214 -55.2346 -177.6624 64.9956 65.3506 -57.0772 -174.4192 -177.7418 59.8304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.527599 0.000000 1.534582 2.518770 0.000000 1.534689 2.518812 2.527365 0.000000 2.518770 1.534582 2.962883 3.881177 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3.378876 2.180332 5.352483 4.694597 2.809692 1.110296 6.749922 6.241184 2.175564 6.989018 2.661578 4.821770 4.066756 4.200956 2.487188 3.094802 5.219397 5.564142 4.428178 4.508361 3.822564 2.627319 0.000000 3.537282 4.773998 3.978921 2.187670 6.097673 5.109354 3.503311 1.107849 7.357680 6.562310 2.193015 7.569004 3.836821 4.915813 4.218711 5.024084 2.499865 2.500994 6.253761 6.285202 4.524522 5.246074 4.356135 3.822737 1.779801 0.000000 4.772658 3.537605 5.115551 6.098331 2.187685 3.979719 6.564778 7.356319 1.107850 3.503326 7.572639 2.193020 4.904380 3.836984 5.262963 4.528400 6.281569 6.262296 2.501248 2.499790 5.024266 4.221469 7.015238 6.705814 7.509172 8.254976 0.000000 4.307960 2.864366 4.691036 5.359412 2.180526 3.379316 6.237130 6.753982 1.110289 2.809871 6.991255 2.175742 4.814668 2.661640 4.512066 4.415979 5.573091 5.232376 3.094779 2.488547 4.200200 4.068605 6.705813 6.642506 7.147186 7.516925 1.779807 0.000000 4.308952 2.864184 5.352485 4.694598 3.378877 2.180333 6.749924 6.241185 2.809692 1.110297 6.989020 2.175564 4.821772 2.661581 5.219400 5.564144 4.428178 4.508362 4.066757 4.200956 2.487188 3.094802 7.509173 7.147189 6.651075 6.710826 3.822563 2.627317 0.000000 4.773998 3.537282 6.097673 5.109354 3.978921 2.187670 7.357681 6.562309 3.503311 1.107849 7.569004 2.193016 4.915814 3.836822 6.253762 6.285203 4.524521 5.246073 4.218711 5.024084 2.499864 2.500993 8.254976 7.516926 6.710824 7.008982 4.356135 3.822736 1.779800 0.000000 4.041222 5.537595 3.520776 3.521208 6.425238 6.423535 2.193200 2.193109 7.889958 7.888685 1.107659 8.520448 4.242143 5.703802 3.848880 4.345976 4.345721 3.850622 6.504803 6.209359 6.207162 6.502360 2.539816 2.500562 2.500214 2.539609 8.567951 8.066539 8.065445 8.566021 0.000000 3.437387 4.661571 2.838450 2.839408 5.675071 5.666879 2.180049 2.180125 6.992330 6.985932 1.110012 7.690394 4.090929 4.510326 2.666713 3.834714 3.835829 2.669378 6.049798 5.417291 5.402870 6.041167 2.508249 3.091044 3.090963 2.508372 7.757411 6.953592 6.947118 7.747569 1.781359 0.000000 5.537595 4.041222 6.425238 6.423536 3.520776 3.521208 7.889959 7.888685 2.193200 2.193110 8.520448 1.107659 5.703803 4.242145 6.504804 6.209359 6.207162 6.502360 3.848880 4.345976 4.345721 3.850621 8.567950 8.066540 8.065443 8.566022 2.539815 2.500562 2.500214 2.539609 9.567741 8.655507 0.000000 4.661570 3.437387 5.675071 5.666879 2.838451 2.839408 6.992330 6.985931 2.180049 2.180125 7.690393 1.110012 4.510326 4.090930 6.049799 5.417291 5.402869 6.041166 2.666713 3.834714 3.835828 2.669377 7.757411 6.953592 6.947115 7.747568 2.508251 3.091044 3.090963 2.508373 8.655506 8.039914 1.781358 0.000000 2.1374409 0.4615276 0.3973283 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= 161 161 161 162 162 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 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= 6786 NPrTT= 33214 LenC2= 6437 LenP2D= 21943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.21D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.446886189307 -469.543674069744 -0.096787880437 -469.808099688141 -0.264425618397 -469.809088125260 -0.000988437120 -469.809632558190 -0.000544432930 -469.809690509910 -0.000057951720 -469.808926253348 0.000764256562 -469.808927252219 -0.000000998871 -469.808927294047 -0.000000041828 -469.808927409628 -0.000000115580 -469.808927410205 -0.000000000578 -469.808927410238 -0.000000000032 -469.808927410248 -0.000000000010 -469.808927410 13 4.679056756730e+02 -2.613983592227e+03 9.139399874660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885453. IVT= 102258 IEndB= 102258 NGot= 2818572288 MDV= 2726932816 LenX= 2726932816 LenY= 2726905479 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.70638993e-05 1.35560241e-03 -3.24940543e-06 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001746963 0.000447067 -0.009342660 -0.001775395 0.000439326 0.009401740 0.007227364 -0.001549111 0.005904718 0.007766560 0.001456690 0.006416395 -0.007211072 -0.001566972 -0.005890565 -0.007725319 0.001548284 -0.006456751 0.003899276 -0.001127789 -0.003196665 0.004015463 0.000844226 -0.003379291 -0.003855421 -0.001031288 0.003253782 -0.003944706 0.000813027 0.003380531 0.006023607 0.000026906 0.001807404 -0.006006494 -0.000026036 -0.001879883 -0.001133035 -0.000145798 0.008614458 0.001140660 -0.000142083 -0.008677194 -0.001647030 0.000579770 -0.008192438 -0.007019670 -0.004854101 0.001170433 -0.007188639 0.004540120 0.001066450 -0.001692649 -0.000197100 -0.008251914 0.001645956 0.000585036 0.008195113 0.007014087 -0.004853778 -0.001176740 0.007161861 0.004475212 -0.001036869 0.001687191 -0.000198120 0.008258854 0.003973173 -0.006887408 -0.001589476 0.000217171 -0.000496299 0.008080319 0.000152803 0.000264811 0.008073487 0.003914229 0.006995924 -0.001425444 -0.004004266 -0.006929328 0.001603474 -0.000233583 -0.000504718 -0.008143117 -0.000164876 0.000266340 -0.008076683 -0.003933330 0.007014497 0.001431632 0.008254794 -0.000001465 0.001278834 0.000438952 0.000107158 -0.008179777 -0.008296764 0.000000244 -0.001281703 -0.000447862 0.000106757 0.008239547 0.009401740 0.004737240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.817420073922 -469.817446479555 -0.000026405633 -469.817446359564 0.000000119992 -469.817446590078 -0.000000230515 -469.817446590761 -0.000000000683 -469.817446590915 -0.000000000155 -469.817446590904 0.000000000011 -469.817446591 7 4.670814326305e+02 -2.588000105139e+03 9.014313892978e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885453. IVT= 102258 IEndB= 102258 NGot= 2818572288 MDV= 2726932816 LenX= 2726932816 LenY= 2726905479 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.887378 -9.887314 -9.880883 -9.880882 -9.880880 -9.880878 -9.880291 -9.880290 -9.878186 -9.878185 -9.878171 -9.878163 -0.752282 -0.730302 -0.679812 -0.659661 -0.651801 -0.629446 -0.547601 -0.544541 -0.521297 -0.505877 -0.484407 -0.478061 -0.421619 -0.405129 -0.385420 -0.383589 -0.376892 -0.373802 -0.359771 -0.353418 -0.338196 -0.326055 -0.316428 -0.312816 -0.298471 -0.296537 -0.287749 -0.284011 -0.274954 -0.266943 -0.258862 -0.258561 -0.256780 -0.236131 -0.230966 0.089153 0.098134 0.104344 0.106377 0.106541 0.108993 0.118490 0.118609 0.120857 0.134956 0.140023 0.159166 0.159915 0.163008 0.164771 0.167245 0.186452 0.187629 0.191957 0.192343 0.198811 0.200271 0.208811 0.210314 0.213469 0.222692 0.223514 0.228484 0.231913 0.232550 0.240183 0.242565 0.259047 0.266178 0.289254 0.296247 0.305610 0.308279 0.308598 0.323984 0.332402 0.340962 0.348158 0.349897 0.379372 0.380885 0.389384 0.390389 0.392550 0.407345 0.413025 0.423764 0.432256 0.460204 0.481286 0.481882 0.485267 0.499674 0.502879 0.527960 0.528223 0.555208 0.557292 0.590803 0.617150 0.639199 0.692837 0.727241 0.741094 0.764774 0.818164 0.823112 0.851443 0.884780 0.930789 0.955292 0.967267 0.974642 0.979143 0.997317 1.020558 1.045662 1.079847 1.093944 1.098553 1.108073 1.124141 1.125358 1.145647 1.151074 1.161078 1.163670 1.172752 1.191645 1.204840 1.205208 1.247074 1.276434 1.315807 1.341749 1.410189 1.422676 1.446506 1.505834 1.660645 22.457793 22.532313 22.597979 22.611802 22.624994 22.648576 22.679056 22.686505 22.703713 22.704515 22.713690 22.730563 15.959681 15.957869 15.958449 15.957959 15.958030 15.958971 15.958284 15.958336 15.956956 15.956923 15.957589 15.958654 1.275482 1.300583 1.378271 1.368167 1.416679 1.454217 1.410557 1.310391 1.428218 1.377964 0.994745 1.166007 0.892465 0.953499 1.025012 0.972459 0.969258 0.955824 1.013682 1.182921 1.221042 1.113679 1.208407 1.176983 1.344560 1.142500 1.126460 1.139558 1.135300 1.186078 1.225709 1.106913 1.221887 1.446757 1.400780 1.072798 1.154076 0.977738 1.007383 0.901251 1.119321 1.048816 1.135032 1.104339 0.737946 1.019908 1.310814 1.020264 0.988036 0.879148 1.498564 1.205447 1.463027 1.165905 1.435896 1.464042 1.204086 1.171768 1.448902 1.295718 1.226449 1.127590 1.401351 1.274608 1.301398 1.246196 0.961786 1.547609 1.515124 1.395647 1.236439 1.750954 1.462183 1.461521 1.564400 1.420021 1.134921 1.365574 1.701957 1.218483 1.367311 1.513570 1.996392 1.894613 2.023914 1.392528 1.968448 1.997482 2.983253 2.459032 2.418070 2.490220 2.283553 2.488443 2.608586 2.228749 2.131698 2.279671 2.132746 2.086466 1.590136 1.499015 1.457582 1.648834 2.353287 1.843923 2.188642 2.973007 2.865076 3.061185 3.065624 3.042306 3.076328 3.120149 3.067967 3.147656 3.148029 2.991587 2.623895 2.731543 2.681795 2.597370 2.785947 2.612325 2.594084 2.724049 2.699064 2.710711 2.741915 2.686358 2.800902 2.661344 2.708349 2.581956 2.731886 2.912907 2.690751 2.892921 2.915074 3.173481 57.421691 57.420545 57.415201 57.411982 57.413081 57.405013 57.361916 57.365547 57.392754 57.394751 57.388528 57.381714 4.670814326305D+02 PT1035.099S 2017-04-14T08:54:57.000+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 31 32 33 34 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 H H H H -0.014360 -0.014444 -0.493793 -0.494832 -0.493784 -0.494807 -0.428642 -0.430673 -0.428708 -0.430674 -0.387837 -0.387861 0.222187 0.222267 0.203802 0.217747 0.219713 0.204943 0.203790 0.217748 0.219656 0.204942 0.198133 0.196501 0.196284 0.198174 0.198158 0.196543 0.196280 0.198191 0.199617 0.193037 0.199624 0.193083 0.00000 -9.88088 -9.88029 -9.88029 -9.87819 -9.87818 -9.87817 -9.87816 -0.75228 -0.73030 -0.67981 -0.65966 -0.65180 -0.62945 -0.54760 -0.54454 -0.52130 -0.50588 -0.48441 -0.47806 -0.42162 -0.40513 -0.38542 -0.38359 -0.37689 -0.37380 -0.35977 -0.35342 -0.33820 -0.32606 -0.31643 -0.31282 -0.29847 -0.29654 -0.28775 -0.28401 -0.27495 -0.26694 -0.25886 -0.25856 -0.25678 -0.23613 -0.23097 0.08915 0.09813 0.10434 0.10638 0.10654 0.10899 0.11849 0.11861 0.12086 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0.86373 0.88645 0.90172 0.09129 0.12822 0.19325 1.17430 0.81423 0.72190 0.63299 0.86377 0.88611 0.90203 0.09117 0.12779 0.19356 1.17430 0.81423 0.72187 0.63320 0.86373 0.88645 0.90172 0.09129 0.12822 0.19325 1.17431 0.81428 0.72388 0.62098 0.89524 0.85570 0.90114 0.15020 0.05773 0.18678 1.17431 0.81428 0.72388 0.62098 0.89524 0.85570 0.90114 0.15020 0.05773 0.18678 0.51467 0.29487 0.51467 0.29487 0.51288 0.29789 0.51797 0.27300 0.51799 0.27235 0.51290 0.29760 0.51288 0.29789 0.51797 0.27300 0.51799 0.27235 0.51290 0.29760 0.51523 0.29118 0.51351 0.29698 0.51351 0.29704 0.51523 0.29116 0.51523 0.29118 0.51351 0.29698 0.51351 0.29704 0.51523 0.29116 0.51547 0.28780 0.51343 0.29981 0.51547 0.28780 0.51343 0.29981 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 H H H H H H H H H H H H H H H H H H H H H H -0.008570 -0.008570 -0.465905 -0.466699 -0.465905 -0.466699 -0.407859 -0.408264 -0.407859 -0.408264 -0.380238 -0.380238 0.190459 0.190459 0.189222 0.209037 0.209667 0.189504 0.189222 0.209037 0.209667 0.189504 0.193594 0.189501 0.189448 0.193616 0.193594 0.189501 0.189448 0.193616 0.196725 0.186762 0.196725 0.186762 0.00000 4.71708796e-08 3.76084212e-04 -2.44921878e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0010 0.0000 0.0010 -78.2835 -77.6439 -76.1171 0.0000 -0.0573 0.0000 -0.9353 -0.2958 1.2310 0.0000 -0.0573 0.0000 0.0000 -0.1570 -0.0040 0.0000 -0.0559 -0.0014 0.0000 -0.0442 -0.0014 -0.0185 -3141.1569 -705.6992 -186.8574 -0.0097 7.3951 -0.0097 -0.0008 0.8668 -0.0008 -641.0731 -550.5865 -154.1283 -0.0001 -5.5594 -0.0032 0 -469.8174466 5.123E-9 1.871E-5 -0.6953717,-0.2198838,0.9152555,-0.0000055,-0.0426363,-0.0000025 C01 [X(C12H22)] 0. 0.0003761 -0.0000002 @ -0.000081974 -0.000032237 0.000015313 0.000082151 -0.000032358 -0.000015426 0.000019915 0.000014846 -0.000022011 0.000017165 0.000012647 -0.000044622 -0.000019827 0.000015024 0.000021953 -0.000017416 0.000012594 0.000044630 -0.000023754 0.000005082 0.000003517 -0.000023142 0.000000169 0.000011146 0.000023413 0.000004880 -0.000003870 0.000023074 0.000000424 -0.000011250 0.000007680 0.000001350 -0.000027052 -0.000007703 0.000001293 0.000027345 0.000016217 0.000008585 -0.000016228 -0.000016315 0.000008609 0.000016339 -0.000003364 -0.000008919 0.000004626 0.000002778 -0.000016227 0.000016857 -0.000004090 0.000017074 0.000008885 -0.000001434 -0.000004110 0.000006692 0.000003370 -0.000008997 -0.000004560 -0.000002747 -0.000016333 -0.000016821 0.000004158 0.000017205 -0.000008847 0.000001531 -0.000004077 -0.000006734 0.000006252 -0.000001648 -0.000015320 0.000002650 -0.000011583 0.000015451 0.000005714 0.000012929 0.000014575 0.000006213 0.000002562 -0.000014674 -0.000006158 -0.000001568 0.000015458 -0.000002557 -0.000011527 -0.000015354 -0.000005638 0.000012864 -0.000014520 -0.000006214 0.000002459 0.000014707 -0.000006049 -0.000001600 -0.000000872 0.000010837 0.000001086 -0.000032168 0.000006038 -0.000001598 0.000000763 -0.000010775 0.000001099 0.000032073 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000007094 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H22)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11834.inp" -scrdir="/scratch/" chk=000007094-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007094 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000081 0.000019 0.025033 0.009639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.893632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.6698444510 164 376 164 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565623 0.000000 1.554797 2.589197 0.000000 1.554584 2.590703 2.536435 0.000000 2.589197 1.554796 3.063807 3.974722 0.000000 2.590703 1.554584 3.974722 3.056739 2.536436 0.000000 2.585676 3.977138 1.547927 2.971526 4.512778 5.176067 0.000000 2.585376 3.978021 2.970810 1.547985 5.174480 4.509889 2.535714 0.000000 3.977137 2.585675 4.512778 5.176066 1.547927 2.971526 6.011287 6.523865 0.000000 3.978021 2.585377 5.174481 4.509890 2.970810 1.547986 6.523866 6.010579 2.535713 0.000000 3.034308 4.480256 2.558532 2.559205 5.424282 5.421103 1.544771 1.544790 6.853075 6.850686 0.000000 4.480256 3.034308 5.424283 5.421103 2.558533 2.559205 6.853076 6.850686 1.544771 1.544789 7.490542 0.000000 1.115015 2.177287 2.171889 2.171504 2.812062 2.824011 2.834705 2.834556 4.239247 4.246888 3.413598 4.599980 0.000000 2.177286 1.115015 2.812061 2.824010 2.171889 2.171506 4.239246 4.246887 2.834706 2.834558 4.599979 3.413600 3.084860 0.000000 2.180206 2.795409 1.111720 2.821252 3.367156 4.240215 2.181958 3.388047 4.602906 5.275283 2.838480 5.599911 3.086268 2.558287 0.000000 2.199450 2.835224 1.105842 3.504648 2.700189 4.283992 2.174868 3.973086 4.141576 5.311367 3.505997 5.238837 2.501931 3.177856 1.779636 0.000000 2.199034 2.838216 3.504493 1.105848 4.279684 2.694508 3.973059 2.174535 5.311045 4.141800 3.506218 5.233870 2.500489 3.197148 3.837709 4.360106 0.000000 2.180528 2.796728 2.822574 1.111732 4.247300 3.350748 3.390461 2.182306 5.282173 4.592743 2.840560 5.596075 3.086281 2.571913 2.652250 3.838547 1.779655 0.000000 2.795409 2.180205 3.367156 4.240214 1.111719 2.821252 4.602906 5.275282 2.181957 3.388047 5.599910 2.838480 2.558288 3.086267 3.968612 2.888948 4.445517 4.763638 0.000000 2.835223 2.199448 2.700189 4.283990 1.105841 3.504647 4.141575 5.311365 2.174868 3.973085 5.238836 3.505998 3.177856 2.501930 2.888948 2.072930 4.828611 4.462206 1.779635 0.000000 2.838216 2.199034 4.279684 2.694509 3.504493 1.105847 5.311046 4.141800 3.973057 2.174535 5.233870 3.506216 3.197149 2.500489 4.445518 4.828612 2.077358 2.863769 3.837708 4.360104 0.000000 2.796729 2.180529 4.247301 3.350749 2.822575 1.111732 5.282175 4.592743 3.390461 2.182306 5.596076 2.840559 2.571916 3.086282 4.763640 4.462209 2.863769 3.945454 2.652251 3.838547 1.779655 0.000000 3.537605 4.772657 2.187685 3.979718 5.115550 6.098331 1.107849 3.503326 6.564778 7.356319 2.193020 7.572639 3.836983 4.904378 2.501246 2.499790 5.024267 4.221468 5.262963 4.528399 6.281569 6.262298 0.000000 2.864367 4.307961 2.180526 3.379317 4.691036 5.359413 1.110289 2.809873 6.237130 6.753983 2.175743 6.991256 2.661640 4.814667 3.094779 2.488547 4.200203 4.068606 4.512065 4.415978 5.573094 5.232379 1.779808 0.000000 2.864183 4.308951 3.378876 2.180332 5.352483 4.694597 2.809693 1.110297 6.749922 6.241184 2.175565 6.989018 2.661578 4.821770 4.066757 4.200957 2.487188 3.094802 5.219397 5.564142 4.428178 4.508361 3.822564 2.627319 0.000000 3.537282 4.773998 3.978921 2.187670 6.097672 5.109354 3.503311 1.107849 7.357681 6.562310 2.193016 7.569004 3.836820 4.915813 4.218711 5.024084 2.499865 2.500994 6.253761 6.285201 4.524523 5.246074 4.356134 3.822737 1.779800 0.000000 4.772658 3.537605 5.115550 6.098330 2.187685 3.979719 6.564778 7.356318 1.107849 3.503325 7.572639 2.193020 4.904380 3.836983 5.262963 4.528400 6.281569 6.262296 2.501248 2.499791 5.024266 4.221469 7.015238 6.705814 7.509172 8.254976 0.000000 4.307960 2.864364 4.691036 5.359411 2.180526 3.379316 6.237129 6.753981 1.110289 2.809871 6.991255 2.175742 4.814667 2.661640 4.512065 4.415978 5.573091 5.232376 3.094779 2.488547 4.200199 4.068605 6.705813 6.642506 7.147186 7.516924 1.779807 0.000000 4.308952 2.864184 5.352485 4.694599 3.378877 2.180333 6.749925 6.241186 2.809692 1.110297 6.989020 2.175563 4.821772 2.661581 5.219400 5.564145 4.428178 4.508362 4.066757 4.200956 2.487187 3.094802 7.509173 7.147189 6.651075 6.710826 3.822562 2.627317 0.000000 4.773998 3.537283 6.097673 5.109354 3.978922 2.187671 7.357682 6.562310 3.503311 1.107850 7.569004 2.193016 4.915815 3.836823 6.253763 6.285204 4.524522 5.246074 4.218711 5.024085 2.499864 2.500993 8.254976 7.516926 6.710824 7.008982 4.356135 3.822736 1.779800 0.000000 4.041222 5.537595 3.520776 3.521208 6.425238 6.423536 2.193200 2.193110 7.889958 7.888686 1.107660 8.520448 4.242143 5.703803 3.848881 4.345977 4.345722 3.850622 6.504803 6.209358 6.207163 6.502361 2.539816 2.500562 2.500215 2.539609 8.567951 8.066539 8.065446 8.566022 0.000000 3.437387 4.661570 2.838450 2.839407 5.675071 5.666879 2.180049 2.180125 6.992330 6.985932 1.110012 7.690393 4.090929 4.510325 2.666712 3.834714 3.835829 2.669377 6.049798 5.417290 5.402870 6.041166 2.508249 3.091044 3.090964 2.508372 7.757410 6.953591 6.947117 7.747569 1.781360 0.000000 5.537595 4.041222 6.425238 6.423536 3.520777 3.521208 7.889959 7.888685 2.193199 2.193110 8.520448 1.107659 5.703804 4.242145 6.504804 6.209359 6.207162 6.502361 3.848880 4.345976 4.345721 3.850621 8.567951 8.066540 8.065444 8.566022 2.539815 2.500562 2.500214 2.539610 9.567741 8.655507 0.000000 4.661571 3.437387 5.675071 5.666879 2.838451 2.839408 6.992330 6.985932 2.180049 2.180125 7.690393 1.110012 4.510327 4.090931 6.049799 5.417291 5.402869 6.041166 2.666713 3.834714 3.835828 2.669378 7.757411 6.953592 6.947115 7.747568 2.508250 3.091044 3.090963 2.508373 8.655506 8.039914 1.781358 0.000000 C12H22 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 0 144.1284 AuxInfo=1/0/N:11,12,7,8,9,10,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:34CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1374411 0.4615276 0.3973283 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= 6786 NPrTT= 33214 LenC2= 6437 LenP2D= 21943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.21D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -469.487421437376 -469.574873102260 -0.087451664885 -469.816767474225 -0.241894371965 -469.817690975707 -0.000923501482 -469.817970302036 -0.000279326328 -469.818028251553 -0.000057949517 -469.817445477470 0.000582774083 -469.817446106728 -0.000000629258 -469.817446102847 0.000000003881 -469.817446166837 -0.000000063990 -469.817446167190 -0.000000000353 -469.817446167200 -0.000000000009 -469.817446167216 -0.000000000017 -469.817446167 13 4.670814330853e+02 -2.588000124932e+03 9.014314012287e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885077. IVT= 101882 IEndB= 101882 NGot= 2818572288 MDV= 2726933192 LenX= 2726933192 LenY= 2726905855 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= 13530 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792985. 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= 13530 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= 5.50D-15 1.00D-09 XBig12= 1.06D+02 3.05D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.50D-15 1.00D-09 XBig12= 3.75D+00 3.86D-01. 102 vectors produced by pass 2 Test12= 5.50D-15 1.00D-09 XBig12= 7.19D-03 1.06D-02. 102 vectors produced by pass 3 Test12= 5.50D-15 1.00D-09 XBig12= 1.39D-06 1.85D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.00D-09 XBig12= 3.34D-11 6.63D-07. 3 vectors produced by pass 5 Test12= 5.50D-15 1.00D-09 XBig12= 1.83D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 449 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.020 0.000 118.966 -0.077 0.000 102.137 194.307 0.000 187.769 0.161 0.000 191.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1168.100S 2017-04-14T09:21:48.000+02:00 -9.88738 -9.88731 -9.88088 -9.88088 -9.88088 -9.88088 -9.88029 -9.88029 -9.87819 -9.87818 -9.87817 -9.87816 -0.75228 -0.73030 -0.67981 -0.65966 -0.65180 -0.62945 -0.54760 -0.54454 -0.52130 -0.50588 -0.48441 -0.47806 -0.42162 -0.40513 -0.38542 -0.38359 -0.37689 -0.37380 -0.35977 -0.35342 -0.33820 -0.32606 -0.31643 -0.31282 -0.29847 -0.29654 -0.28775 -0.28401 -0.27495 -0.26694 -0.25886 -0.25856 -0.25678 -0.23613 -0.23097 0.08915 0.09813 0.10434 0.10638 0.10654 0.10899 0.11849 0.11861 0.12086 0.13496 0.14002 0.15917 0.15992 0.16301 0.16477 0.16725 0.18645 0.18763 0.19196 0.19234 0.19881 0.20027 0.20881 0.21031 0.21347 0.22269 0.22351 0.22848 0.23191 0.23255 0.24018 0.24257 0.25905 0.26618 0.28925 0.29625 0.30561 0.30828 0.30860 0.32398 0.33240 0.34096 0.34816 0.34990 0.37937 0.38089 0.38938 0.39039 0.39255 0.40734 0.41303 0.42376 0.43226 0.46020 0.48129 0.48188 0.48527 0.49967 0.50288 0.52796 0.52822 0.55521 0.55729 0.59080 0.61715 0.63920 0.69284 0.72724 0.74109 0.76477 0.81816 0.82311 0.85144 0.88478 0.93079 0.95529 0.96727 0.97464 0.97914 0.99732 1.02056 1.04566 1.07985 1.09394 1.09855 1.10807 1.12414 1.12536 1.14565 1.15107 1.16108 1.16367 1.17275 1.19164 1.20484 1.20521 1.24707 1.27643 1.31581 1.34175 1.41019 1.42268 1.44651 1.50583 1.66065 22.45779 22.53231 22.59798 22.61180 22.62499 22.64858 22.67906 22.68651 22.70371 22.70452 22.71369 22.73056 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 H H H H H H H H H H H H H H H H H H H H H H -0.008569 -0.008570 -0.465905 -0.466698 -0.465905 -0.466699 -0.407860 -0.408264 -0.407860 -0.408264 -0.380238 -0.380238 0.190459 0.190459 0.189222 0.209037 0.209667 0.189504 0.189222 0.209037 0.209667 0.189504 0.193594 0.189501 0.189448 0.193616 0.193594 0.189501 0.189448 0.193616 0.196724 0.186762 0.196725 0.186762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.181889 0.181889 -0.067646 -0.067528 -0.067646 -0.067528 -0.024764 -0.025200 -0.024764 -0.025200 0.003249 0.003249 0.00000 -3.44450530e-08 -3.75236534e-04 -3.68699051e-07 1.48020348e+02 -1.68747727e-05 1.18966375e+02 -7.68952252e-02 -1.18467701e-05 1.02137157e+02 -14.3731 -0.0002 0.0004 0.0004 14.5007 20.8031 32.2427 75.1928 134.8903 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 32.2396 75.1916 134.8361 152.3620 215.9179 216.3990 261.7092 285.1352 336.6738 354.3025 394.2996 420.8717 434.0996 446.0008 464.6515 493.6923 581.9586 777.3293 778.2556 781.1903 790.6441 841.6537 845.7530 866.8876 887.4216 890.2571 896.2840 909.9536 922.4395 949.6429 983.2186 1048.1293 1048.8312 1052.0309 1059.1333 1068.5197 1080.0493 1085.7281 1094.5274 1111.8467 1118.2827 1160.5832 1171.7953 1202.2643 1203.6222 1251.9997 1254.7712 1255.9002 1256.1612 1261.3026 1276.6826 1300.2082 1307.3317 1309.5965 1323.8095 1327.5250 1335.3452 1337.0675 1337.5529 1339.2261 1341.4502 1346.6892 1352.3301 1372.5917 1455.9917 1459.7462 1460.9185 1461.4338 1463.1677 1463.6815 1468.4355 1469.3625 1476.8250 1479.0353 2911.9655 2925.4829 2948.8211 2949.0725 2954.4015 2958.8788 2960.9712 2961.1843 2961.4606 2961.6329 2964.0034 2964.4342 3019.7065 3020.9694 3021.4272 3022.0397 3027.7025 3028.5923 3032.6593 3038.4080 3039.4177 3043.5171 2.6555 2.8155 2.3685 3.4056 1.7461 1.7802 4.4680 1.8585 1.6507 3.3204 1.8282 3.0559 2.9697 2.3064 2.0818 1.6400 1.7784 1.4480 2.0164 1.4879 2.9661 1.5575 2.3704 2.3425 1.3488 1.5312 1.6948 2.0873 2.0817 2.4654 1.9920 1.5050 1.2008 1.5299 2.1712 1.2020 1.3523 1.7635 2.5071 2.3415 2.4289 2.5714 1.2713 1.5882 1.5150 1.2868 1.2850 1.2932 1.2923 1.1851 1.2585 1.3418 1.1547 1.2691 1.4566 1.4037 1.6487 1.3795 1.4734 1.4565 1.5250 1.5184 1.4648 1.4412 1.0887 1.0886 1.0868 1.0899 1.0892 1.0897 1.0796 1.0825 1.0985 1.0937 1.0788 1.0820 1.0661 1.0650 1.0668 1.0669 1.0611 1.0597 1.0608 1.0593 1.0649 1.0662 1.0970 1.0994 1.0959 1.0953 1.1004 1.0982 1.1003 1.0943 1.1022 1.0970 0.0016 0.0094 0.0254 0.0466 0.0480 0.0491 0.1803 0.0890 0.1102 0.2456 0.1675 0.3189 0.3297 0.2703 0.2648 0.2355 0.3549 0.5155 0.7196 0.5350 1.0924 0.6500 0.9990 1.0372 0.6258 0.7150 0.8021 1.0183 1.0436 1.3100 1.1346 0.9741 0.7783 0.9976 1.4350 0.8086 0.9294 1.2248 1.7696 1.7054 1.7896 2.0407 1.0285 1.3526 1.2931 1.1884 1.1920 1.2018 1.2015 1.1108 1.2086 1.3365 1.1628 1.2824 1.5040 1.4575 1.7321 1.4530 1.5531 1.5391 1.6169 1.6224 1.5783 1.5998 1.3598 1.3667 1.3667 1.3715 1.3739 1.3755 1.3716 1.3770 1.4115 1.4096 5.3897 5.4557 5.4618 5.4572 5.4864 5.5034 5.4809 5.4748 5.4815 5.4741 5.5119 5.5202 5.8937 5.9116 5.8944 5.8934 5.9431 5.9349 5.9621 5.9521 5.9989 5.9872 0.0033 0.0053 0.0001 0.0669 0.2296 0.0000 0.0000 0.3117 0.0000 0.0001 0.0822 0.0001 0.0838 0.8050 0.0000 0.0001 1.9678 0.0003 0.0004 0.1724 0.0049 11.7115 0.0000 4.0535 0.0015 24.0806 0.0258 0.0542 0.0001 0.0013 15.8675 0.3968 0.1314 0.1833 0.0000 0.0077 0.0018 4.7336 0.0006 0.0000 0.0082 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