Gaussian 09 GINC-KIMIK2080 CBGUSER 000278123 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 168.14979999999997 0 1 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19041.inp" -scrdir="/scratch/" chk=000278123.chk nprocshared=4 mem=3GB #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 000278123 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 2 3 15 16 4 17 18 6 19 20 5 21 22 7 23 24 7 8 25 9 10 12 26 13 27 12 13 14 28 29 30 31 32 1.5344 1.5366 1.1075 1.1075 1.5342 1.1073 1.1081 1.506 1.1088 1.1101 1.5377 1.1072 1.1076 1.4989 1.1105 1.1082 1.342 1.4827 1.0898 1.4033 1.4038 1.3959 1.0889 1.3953 1.089 1.4037 1.4044 1.4948 1.0877 1.0877 1.1001 1.0979 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 15 1 1 1 4 4 17 1 1 1 6 6 19 2 2 2 5 5 21 4 4 4 7 7 23 3 3 7 5 5 6 6 6 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 30 30 31 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 7 23 24 23 24 24 7 8 8 6 25 25 9 10 10 12 26 26 13 27 27 13 14 14 11 28 28 11 29 29 30 31 32 31 32 32 113.2285 109.7822 109.0539 109.5571 108.9948 105.9622 113.4071 109.7595 108.9561 109.7665 108.9637 105.6921 112.4186 109.3147 110.0311 110.4559 109.0145 105.3675 113.1794 109.0918 109.8322 109.0737 109.4428 105.9631 112.5558 109.8505 109.1498 109.57 109.8963 105.5812 123.6059 115.7611 120.6322 124.2648 115.0155 120.718 120.3581 120.2817 119.3602 120.3348 119.7308 119.9341 120.3348 119.666 119.9986 119.3535 120.334 120.3081 120.3061 119.6985 119.9954 120.31 119.7284 119.9615 110.6086 112.2965 112.2981 107.197 107.1968 106.9514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 8 8 26 26 8 8 27 27 13 13 14 14 12 12 14 14 12 12 12 13 13 13 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 17 18 4 17 18 4 17 18 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 7 8 7 8 7 8 7 23 24 7 23 24 7 23 24 6 25 6 25 6 25 5 25 5 25 9 10 9 10 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 30 31 32 30 31 32 68.9841 -54.1824 -169.4756 -53.8008 -176.9673 67.7395 -169.4852 67.3484 -47.9448 -79.0298 157.932 42.6753 43.8797 -79.1584 165.5848 159.4063 36.3681 -78.8887 -68.8603 169.5138 53.7791 54.3023 -67.3236 176.9417 169.6036 47.9777 -67.757 62.0766 -118.2655 -175.5279 4.13 -60.2055 119.4524 78.7896 -43.5926 -158.9121 -159.5743 78.0435 -37.276 -44.0658 -166.448 78.2325 -61.6672 117.8585 60.8731 -119.6012 176.4567 -4.0176 -0.2861 -179.7862 -179.9281 0.5719 -117.0916 62.8372 62.5773 -117.4939 179.813 -0.0111 -0.1164 -179.9405 179.9921 0.2688 -0.0784 -179.8016 0.144 -179.9275 179.9677 -0.1037 0.2463 -179.6871 179.9686 0.0352 0.023 -179.9054 179.2638 -0.6646 -0.2177 179.7155 -179.4587 0.4745 -89.648 30.0612 150.642 89.5855 -150.7053 -30.1245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6723 LenP2D= 22646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00557 0.00597 0.00829 0.00903 0.01284 0.01324 0.01545 0.01732 0.01805 0.02026 0.02071 0.02092 0.02099 0.02113 0.02118 0.02221 0.02808 0.02872 0.03869 0.04296 0.04643 0.04729 0.04757 0.05267 0.05942 0.06137 0.07145 0.07205 0.07250 0.07970 0.08556 0.08603 0.08829 0.09629 0.09735 0.10904 0.12507 0.12636 0.14530 0.15857 0.15985 0.15999 0.16000 0.16006 0.16012 0.16059 0.16183 0.16380 0.21756 0.21870 0.22011 0.23064 0.23829 0.24985 0.24998 0.25901 0.27477 0.28441 0.28524 0.28734 0.31005 0.32241 0.32572 0.32630 0.32776 0.32787 0.32800 0.32860 0.32866 0.32880 0.32898 0.32962 0.33644 0.33745 0.33918 0.34001 0.34835 0.34918 0.34957 0.35075 0.35151 0.36755 0.41489 0.42748 0.44968 0.45042 0.45346 0.48610 0.54971 RFO step: Lambda=-3.73900569D-07. 1 2 0.00080239 0.00000042 0.00000379 0.00000378 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 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 D79 D80 D81 D82 D83 D84 D85 D86 2.92787 2.93915 2.09434 2.09569 2.92470 2.09955 2.09564 2.89226 2.08759 2.09979 2.94345 2.09550 2.09354 2.86925 2.10233 2.08999 2.58717 2.82264 2.07608 2.69231 2.68936 2.66324 2.07111 2.66637 2.07140 2.68261 2.67957 2.87013 2.07375 2.07361 2.09354 2.08720 2.08713 1.99559 1.91528 1.88269 1.90870 1.89406 1.86265 2.02053 1.89180 1.89758 1.89450 1.89788 1.85463 2.00148 1.91040 1.88437 1.91473 1.89955 1.84672 1.99378 1.88900 1.91677 1.89431 1.90159 1.86387 1.99270 1.88519 1.89992 1.92366 1.90120 1.85618 2.10109 2.07133 2.11056 2.17903 2.03281 2.07026 2.12058 2.11895 2.04365 2.11837 2.07998 2.08424 2.11861 2.08853 2.07579 2.05100 2.11587 2.11626 2.11739 2.08404 2.08164 2.11714 2.08352 2.08252 1.93865 1.94701 1.94714 1.87086 1.87143 1.88511 1.09691 -1.03569 -3.04468 -1.05488 3.09570 1.08672 -3.07778 1.07280 -0.93618 -1.37294 2.75003 0.74764 0.78239 -1.37782 2.90297 2.80806 0.64785 -1.35454 -1.08580 3.08519 1.05649 1.04537 -1.06682 -3.09552 3.05594 0.94375 -1.08495 1.09897 -2.02077 -3.02631 0.13714 -1.01330 2.15015 1.33426 -0.81207 -2.82060 -2.83967 1.29719 -0.71135 -0.81627 -2.96260 1.31205 -1.10185 1.98883 1.02345 -2.16905 3.05372 -0.13878 0.01189 -3.07779 3.13113 0.04145 -2.57887 0.56427 0.58470 -2.55534 -3.12171 0.05703 0.01839 -3.08605 3.12039 0.00339 -0.01971 -3.13672 -0.00324 -3.12797 3.10112 -0.02361 0.00592 -3.13328 3.12310 -0.01610 -0.01099 3.11376 3.11958 -0.03885 0.00967 -3.13431 -3.12090 0.01830 -1.56323 0.52292 2.63301 1.56693 -2.63011 -0.52001 0.00001 0.00007 -0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00004 -0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00006 -0.00003 -0.00002 -0.00004 0.00010 0.00002 -0.00008 0.00005 0.00005 0.00001 -0.00005 -0.00001 -0.00004 0.00005 0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00001 -0.00011 -0.00006 0.00010 -0.00004 -0.00011 0.00005 0.00007 -0.00003 -0.00003 0.00006 -0.00005 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00003 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 -0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00012 0.00035 0.00006 -0.00005 0.00015 0.00008 -0.00004 0.00031 -0.00007 -0.00007 0.00015 -0.00004 0.00005 0.00028 0.00001 -0.00006 0.00001 0.00038 0.00008 -0.00014 0.00004 0.00022 0.00003 0.00004 0.00005 -0.00002 0.00015 0.00010 0.00008 0.00008 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0.00157 -0.00037 -0.00072 -0.00040 -0.00075 0.00004 0.00004 0.00007 0.00008 0.00033 0.00043 0.00067 0.00077 0.00033 0.00042 0.00032 0.00041 0.00008 -0.00002 0.00004 -0.00006 -0.00040 -0.00049 -0.00037 -0.00046 0.00028 0.00029 0.00028 0.00024 0.00025 0.00024 0.00003 0.00010 -0.00010 0.00001 0.00010 -0.00003 0.00001 -0.00008 -0.00011 -0.00006 0.00000 -0.00001 -0.00008 -0.00010 -0.00012 -0.00003 -0.00008 0.00006 -0.00004 -0.00007 0.00007 -0.00007 -0.00002 -0.00013 -0.00008 -0.00010 -0.00002 0.00010 -0.00004 -0.00004 -0.00005 -0.00004 -0.00007 0.00006 0.00009 -0.00012 0.00000 -0.00024 0.00021 0.00039 -0.00012 -0.00007 -0.00013 -0.00009 0.00000 -0.00034 0.00003 -0.00014 0.00009 0.00026 0.00014 -0.00013 -0.00016 0.00008 0.00004 0.00003 0.00014 -0.00026 -0.00005 0.00011 0.00002 0.00004 0.00018 0.00004 0.00026 -0.00029 -0.00015 0.00020 -0.00006 -0.00029 0.00027 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00007 -0.00003 0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00003 0.00001 0.00011 -0.00012 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0.00013 0.00020 0.00004 0.00004 0.00001 0.00002 0.00000 -0.00019 0.00006 -0.00002 0.00003 -0.00020 0.00036 0.00033 -0.00012 -0.00005 -0.00018 -0.00008 0.00008 -0.00058 0.00022 -0.00046 -0.00020 0.00032 0.00080 -0.00033 -0.00019 0.00006 0.00016 0.00011 0.00023 -0.00053 -0.00012 0.00041 -0.00021 0.00009 0.00044 0.00055 -0.00013 -0.00041 -0.00053 0.00077 -0.00025 -0.00049 0.00012 0.00036 -0.00017 -0.00024 0.00042 -0.00024 -0.00005 0.00029 0.00017 -0.00007 -0.00010 -0.00007 0.00007 0.00001 -0.00003 0.00017 -0.00014 0.00004 -0.00021 -0.00016 0.00007 0.00010 0.00017 -0.00018 -0.00008 -0.00009 -0.00012 -0.00003 -0.00003 -0.00057 -0.00048 -0.00048 0.00032 0.00084 0.00002 0.00028 0.00080 -0.00002 0.00062 0.00113 0.00031 -0.00023 -0.00007 -0.00027 -0.00029 -0.00014 -0.00033 -0.00034 -0.00018 -0.00038 0.00051 0.00003 0.00022 -0.00026 0.00125 0.00077 0.00081 0.00153 0.00087 0.00047 0.00118 0.00052 0.00088 0.00160 0.00094 -0.00089 -0.00112 -0.00158 -0.00181 -0.00112 -0.00135 -0.00009 0.00012 0.00041 0.00061 -0.00040 0.00049 -0.00089 0.00000 -0.00004 -0.00037 -0.00090 -0.00122 -0.00018 -0.00018 0.00067 0.00067 0.00045 0.00028 0.00077 0.00060 0.00001 0.00016 0.00000 0.00015 0.00025 0.00042 -0.00006 0.00011 -0.00048 -0.00063 -0.00017 -0.00031 0.00160 0.00158 0.00155 0.00127 0.00126 0.00122 2.92801 2.93960 2.09430 2.09565 2.92494 2.09960 2.09561 2.89250 2.08741 2.09965 2.94359 2.09545 2.09351 2.86944 2.10221 2.08990 2.58709 2.82307 2.07612 2.69210 2.68947 2.66339 2.07112 2.66628 2.07137 2.68248 2.67971 2.87033 2.07378 2.07365 2.09355 2.08722 2.08713 1.99539 1.91534 1.88267 1.90873 1.89386 1.86301 2.02087 1.89168 1.89753 1.89432 1.89779 1.85470 2.00089 1.91063 1.88392 1.91453 1.89987 1.84753 1.99346 1.88881 1.91683 1.89447 1.90170 1.86410 1.99217 1.88507 1.90033 1.92345 1.90129 1.85662 2.10164 2.07120 2.11015 2.17850 2.03358 2.07001 2.12009 2.11908 2.04401 2.11820 2.07974 2.08466 2.11837 2.08848 2.07608 2.05117 2.11580 2.11616 2.11732 2.08411 2.08164 2.11711 2.08369 2.08238 1.93869 1.94680 1.94699 1.87094 1.87152 1.88528 1.09674 -1.03578 -3.04476 -1.05499 3.09568 1.08669 -3.07835 1.07232 -0.93666 -1.37262 2.75087 0.74766 0.78267 -1.37702 2.90295 2.80868 0.64898 -1.35423 -1.08603 3.08511 1.05622 1.04508 -1.06696 -3.09585 3.05561 0.94356 -1.08533 1.09948 -2.02074 -3.02610 0.13688 -1.01205 2.15092 1.33508 -0.81054 -2.81974 -2.83920 1.29837 -0.71083 -0.81538 -2.96100 1.31299 -1.10274 1.98771 1.02187 -2.17086 3.05260 -0.14013 0.01180 -3.07767 3.13153 0.04206 -2.57927 0.56476 0.58381 -2.55534 -3.12176 0.05666 0.01750 -3.08727 3.12021 0.00321 -0.01904 -3.13604 -0.00279 -3.12769 3.10188 -0.02302 0.00593 -3.13312 3.12310 -0.01595 -0.01074 3.11418 3.11952 -0.03874 0.00919 -3.13493 -3.12107 0.01799 -1.56164 0.52450 2.63455 1.56821 -2.62885 -0.51879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000029 0.003437 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.212897e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 2 3 15 16 4 17 18 6 19 20 5 21 22 7 23 24 7 8 25 9 10 12 26 13 27 12 13 14 28 29 30 31 32 1.5494 1.5553 1.1083 1.109 1.5477 1.111 1.109 1.5305 1.1047 1.1112 1.5576 1.1089 1.1079 1.5183 1.1125 1.106 1.3691 1.4937 1.0986 1.4247 1.4231 1.4093 1.096 1.411 1.0961 1.4196 1.418 1.5188 1.0974 1.0973 1.1079 1.1045 1.1045 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 3 3 15 1 1 1 4 4 17 1 1 1 6 6 19 2 2 2 5 5 21 4 4 4 7 7 23 3 3 7 5 5 6 6 6 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 30 30 31 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 15 16 15 16 16 4 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 7 23 24 23 24 24 7 8 8 6 25 25 9 10 10 12 26 26 13 27 27 13 14 14 11 28 28 11 29 29 30 31 32 31 32 32 114.3387 109.7374 107.8702 109.3607 108.5215 106.7219 115.7681 108.3921 108.7235 108.5466 108.7403 106.2622 114.6763 109.4581 107.9667 109.7057 108.8359 105.8094 114.2354 108.2318 109.823 108.536 108.953 106.7919 114.1731 108.0135 108.8577 110.2175 108.9308 106.3514 120.3836 118.6784 120.926 124.8494 116.4716 118.6169 121.5003 121.4072 117.0925 121.3738 119.1742 119.4181 121.3874 119.6639 118.9341 117.5139 121.2306 121.2525 121.3173 119.4068 119.2689 121.3031 119.3769 119.3198 111.0765 111.5554 111.563 107.1926 107.2248 108.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3 3 3 15 15 15 16 16 16 2 2 2 15 15 15 16 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 3 3 8 8 3 3 7 7 6 6 10 10 6 6 9 9 8 8 26 26 8 8 27 27 13 13 14 14 12 12 14 14 12 12 12 13 13 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 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 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 4 17 18 4 17 18 4 17 18 6 19 20 6 19 20 6 19 20 5 21 22 5 21 22 5 21 22 7 8 7 8 7 8 7 23 24 7 23 24 7 23 24 6 25 6 25 6 25 5 25 5 25 9 10 9 10 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 30 31 32 30 31 62.8485 -59.3409 -174.4471 -60.4399 177.3706 62.2645 -176.3437 61.4669 -53.6393 -78.6639 157.5652 42.8367 44.8274 -78.9435 166.328 160.8899 37.119 -77.6095 -62.2118 176.7683 60.5326 59.8955 -61.1244 -177.3601 175.0926 54.0727 -62.1629 62.9662 -115.7814 -173.395 7.8574 -58.0581 123.1943 76.4476 -46.528 -161.6088 -162.7011 74.3232 -40.7575 -46.7686 -169.7442 75.175 -63.1314 113.9518 58.6392 -124.2777 174.9651 -7.9517 0.6811 -176.3445 179.4003 2.3747 -147.7585 32.3305 33.5009 -146.41 -178.8609 3.2676 1.0537 -176.8177 178.7854 0.1941 -1.1294 -179.7206 -0.1855 -179.2193 177.6808 -1.353 0.3394 -179.5236 178.9406 -0.9224 -0.6299 178.4052 178.7389 -2.2259 0.5543 -179.5826 -178.8144 1.0487 -89.5665 29.9608 150.8602 89.7787 -150.694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.534426 0.000000 1.536595 2.564255 0.000000 2.564889 1.534205 3.179996 0.000000 3.178446 2.564273 3.019476 1.537703 0.000000 2.528701 3.249099 1.506025 3.137164 2.512496 0.000000 3.133040 3.244352 2.511202 2.525776 1.498925 1.341956 0.000000 3.617395 4.617223 2.531314 4.514432 3.869717 1.482710 2.454977 0.000000 4.874465 5.747384 3.592301 5.517157 4.554339 2.504206 3.127542 1.403346 0.000000 3.852234 5.091925 3.146873 5.141577 4.851037 2.503656 3.515291 1.403818 2.423200 0.000000 6.152197 7.335743 5.131389 7.243327 6.595889 4.295757 5.112812 2.813048 2.428313 2.428360 0.000000 6.004034 7.011277 4.773757 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-0.13373 -0.07797 0.04660 1.17436 0.81402 0.75140 0.53422 0.93227 0.87147 0.82621 0.12752 0.16954 0.20144 1.17436 0.81401 0.75151 0.53256 0.92687 0.87591 0.82733 0.08523 0.19458 0.21714 1.17416 0.81430 0.72485 0.72048 0.88598 0.93253 0.93040 0.15200 0.24784 0.24184 0.51409 0.28510 0.51645 0.28096 0.51476 0.29690 0.51598 0.28023 0.51384 0.26086 0.50991 0.28091 0.51654 0.28310 0.51329 0.27841 0.50994 0.28838 0.51538 0.28390 0.52034 0.23847 0.51897 0.23226 0.52042 0.24366 0.52074 0.24514 0.52075 0.24550 0.51021 0.25504 0.51311 0.26212 0.51324 0.26208 0.1292 -0.2139 -0.0033 0.2499 -77.0088 -82.2600 -85.4898 -0.0585 -0.9156 -2.5892 4.5774 -0.6738 -3.9036 -0.0585 -0.9156 -2.5892 -43.8226 4.5617 1.8384 -6.8286 3.8680 1.6326 -3.4497 0.9375 3.1365 8.2456 -4067.3326 -647.6972 -310.3032 -9.6437 -5.4158 -5.2299 25.4376 -9.6845 24.5039 -794.9501 -749.5966 -152.5951 -12.2959 2.1209 -8.1223 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 0 168.14979999999997 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549361 0.000000 1.555330 2.608801 0.000000 2.623115 1.547682 3.216510 0.000000 3.209277 2.607789 3.011755 1.557607 0.000000 2.597917 3.343677 1.530517 3.236240 2.560347 0.000000 3.181999 3.304032 2.517236 2.582325 1.518344 1.369071 0.000000 3.703558 4.714663 2.601482 4.618372 3.925987 1.493675 2.491453 0.000000 5.030261 5.863404 3.856697 5.497015 4.516344 2.546505 3.021458 1.424709 0.000000 3.916023 5.228845 3.056423 5.432452 5.051137 2.543997 3.724036 1.423150 2.429399 0.000000 6.310384 7.496012 5.295743 7.406232 6.718989 4.382481 5.214760 2.888926 2.466003 2.465871 0.000000 6.167294 7.137587 5.025732 6.824217 5.908269 3.843321 4.401523 2.471171 1.409327 2.807390 1.419574 0.000000 5.300567 6.628296 4.443923 6.773511 6.327127 3.843026 4.910879 2.471413 2.807704 1.410981 1.417969 2.426027 0.000000 7.760258 8.982983 6.779760 8.892309 8.210827 5.900922 6.698929 4.407531 3.860562 3.860995 1.518807 2.560806 2.559698 0.000000 1.108279 2.188283 2.188658 2.887537 3.593004 2.743570 3.323011 3.569605 4.905380 3.588985 5.947694 5.924256 4.892903 7.341400 0.000000 1.108989 2.164461 2.178242 3.543908 4.213067 3.505533 4.236129 4.454292 5.834558 4.407889 6.864323 6.880787 5.724527 8.256476 1.779161 0.000000 2.172828 1.111035 2.837643 2.173385 2.842525 3.763350 3.725798 5.192879 6.285946 5.782117 8.025385 7.601317 7.192438 9.528633 3.093368 2.486175 0.000000 2.175639 1.108965 3.543701 2.174388 3.544158 4.321134 4.284308 5.605080 6.801585 5.960093 8.282817 8.024713 7.327354 9.734961 2.523521 2.438362 1.776025 0.000000 2.187264 3.515551 1.104703 4.283444 4.093727 2.168656 3.413681 2.638590 3.936016 2.638123 4.908925 4.884218 3.917848 6.314761 2.647258 2.371147 3.697557 4.316736 0.000000 2.172537 2.712222 1.111161 3.333910 2.927320 2.162245 2.802124 3.335242 4.379149 3.970753 6.031995 5.613269 5.303141 7.512997 3.080695 2.609620 2.494735 3.725665 1.767452 0.000000 3.547680 2.167679 4.218473 1.108890 2.180354 4.289127 3.495071 5.687292 6.486406 6.539326 8.475002 7.831500 7.876446 9.957909 3.860845 4.324224 2.490150 2.445548 5.287818 4.162718 0.000000 2.889006 2.187591 3.604369 1.107851 2.185039 3.374197 2.734197 4.541288 5.399534 5.248651 7.136579 6.628336 6.506979 8.567617 2.712159 3.857714 3.093965 2.522644 4.586703 4.013359 1.779545 0.000000 3.374348 2.737259 2.980185 2.176128 1.112504 2.888120 2.170376 4.298831 4.895933 5.417781 7.126064 6.303810 6.718097 8.629403 4.047867 4.206265 2.521146 3.744935 4.014179 2.486693 2.589358 3.084317 0.000000 4.269993 3.520623 4.089718 2.182411 1.105975 3.430926 2.148984 4.635528 4.961631 5.856224 7.269071 6.318197 7.042615 8.713866 4.552870 5.282252 3.728605 4.321440 5.153678 3.973771 2.382381 2.609070 1.775846 0.000000 4.176151 4.285604 3.512877 3.334939 2.235939 2.126516 1.098613 2.682085 2.724569 3.986425 4.992057 4.009744 4.953955 6.391804 4.132869 5.246937 4.765214 5.192914 4.291926 3.845611 4.132057 3.249129 2.989578 2.371867 0.000000 5.353647 5.929972 4.159556 5.354601 4.147541 2.758370 2.774952 2.180205 1.095984 3.426249 3.450762 2.169040 3.902977 4.729016 5.350206 6.241672 6.260333 6.924806 4.451635 4.467840 6.236854 5.352281 4.483321 4.401848 2.277186 0.000000 3.299407 4.753917 2.748113 5.228063 5.133025 2.762890 4.019562 2.184254 3.430419 1.096139 3.447331 3.903278 2.165390 4.724219 2.926760 3.597688 5.334396 5.358617 2.181088 3.755625 6.327485 5.057597 5.463118 6.051623 4.498528 4.343904 0.000000 7.150503 8.023364 5.972092 7.580441 6.539983 4.715460 5.074204 3.457529 2.170068 3.904554 2.177771 1.097379 3.423859 2.765071 6.932382 7.903289 8.452412 8.939105 5.885963 6.464860 8.532450 7.390649 6.923420 6.805513 4.516714 2.486575 5.000522 0.000000 5.773965 7.197050 5.082636 7.493571 7.203250 4.714007 5.847131 3.457205 3.904951 2.171171 2.176826 3.424523 1.097309 2.764548 5.297006 6.033632 7.785897 7.791093 4.413604 5.982158 8.600779 7.187484 7.587516 7.971817 5.955876 5.000182 2.479633 4.336731 0.000000 8.162720 9.339419 7.328082 9.154685 8.556278 6.365393 7.051040 4.903545 4.356247 4.358189 2.178143 3.092367 3.092907 1.107854 7.614692 8.707974 9.983999 10.025673 6.947058 8.140597 10.201393 8.704158 9.094803 8.992296 6.642729 5.189553 5.175328 3.206630 3.202474 0.000000 8.458809 9.618220 7.350378 9.451484 8.616363 6.398664 7.105538 4.927567 4.118244 4.615317 2.181591 2.728922 3.431241 1.104499 8.128355 8.991657 10.091883 10.439883 6.919211 7.971637 10.490537 9.190770 8.974622 9.045766 6.721389 4.808007 5.556800 2.521768 3.757810 1.780625 0.000000 8.014311 9.345722 7.069267 9.424187 8.832552 6.398671 7.347173 4.927909 4.615943 4.118808 2.181658 3.433100 2.727829 1.104463 7.605722 8.373498 9.868724 10.054759 6.451187 7.814212 10.514857 9.126002 9.193484 9.431334 7.169890 5.556603 4.807408 3.756563 2.524394 1.780966 1.787187 0.000000 1.8828990 0.3204362 0.2866111 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= 173 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6682 LenP2D= 22450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.200654181516 -543.302218297455 -0.101564115939 -543.502111300575 -0.199893003120 -543.504116419906 -0.002005119331 -543.506106932851 -0.001990512945 -543.506278008302 -0.000171075450 -543.506301836419 -0.000023828117 -543.506303950363 -0.000002113945 -543.506365292332 -0.000061341968 -543.506365433882 -0.000000141550 -543.506365466682 -0.000000032799 -543.506365534000 -0.000000067318 -543.506365541620 -0.000000007621 -543.506365541770 -0.000000000150 -543.506365541807 -0.000000000037 -543.506365541819 -0.000000000012 -543.506365542 16 5.411029556933e+02 -2.951468979733e+03 1.021569034425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08195661e-02 -8.41564097e-02 -1.30262413e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 0.004214183 -0.010299753 -0.002890767 0.005857822 -0.005914582 0.006200409 -0.000816847 -0.007446160 -0.006081838 0.010001005 0.002217553 0.002743919 0.006631811 0.009506509 -0.000979951 -0.015646240 -0.007193152 -0.005201710 0.006216926 0.017347328 0.002008184 0.009200778 0.004644131 0.000167651 0.001073487 0.006785229 -0.002235300 0.002470675 -0.006127965 0.001608000 -0.007453807 -0.001162956 -0.001147061 -0.002397675 0.002073051 -0.001127702 -0.000353810 -0.003079559 0.001958642 -0.011294797 -0.000960143 0.001223865 0.000059044 0.000257140 0.000331562 0.001224276 -0.000626501 -0.001170246 -0.000387915 0.000801481 -0.001734889 0.000302377 -0.000518070 0.000917410 -0.000236128 0.002889220 0.001882002 0.002935029 -0.001226744 0.000161070 0.001623739 0.000053270 -0.000893637 -0.000347936 0.000058302 -0.000109156 0.002686728 -0.001541425 -0.000396299 -0.001565928 -0.000906139 -0.000009280 -0.007210632 0.001223656 0.002666515 0.003098144 0.002729838 -0.002512179 0.003198330 -0.003150186 0.002243944 -0.004598706 0.003206520 -0.002809301 -0.003269325 -0.004240384 0.003196143 -0.003039397 0.002331598 0.003893413 -0.001588786 0.002577320 -0.003457029 -0.000586425 -0.004308427 0.001553617 0.017347328 0.004532829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.515878181861 -543.515956961652 -0.000078779792 -543.515955779946 0.000001181706 -543.516128493172 -0.000172713226 -543.516128518827 -0.000000025655 -543.516128647397 -0.000000128570 -543.516128718406 -0.000000071009 -543.516128732937 -0.000000014531 -543.516128733094 -0.000000000157 -543.516128733204 -0.000000000109 -543.516128733211 -0.000000000007 -543.516128733 11 5.404688445813e+02 -2.927499224258e+03 1.009926291265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 V V V V V V V V V V V V V V V V V V V V V V 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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0.51501 0.28385 0.51647 0.26155 0.50967 0.28581 0.51529 0.28747 0.51311 0.27967 0.50895 0.29206 0.51566 0.28579 0.51799 0.25464 0.51674 0.24643 0.51779 0.25196 0.51664 0.25772 0.51677 0.25781 0.50700 0.25870 0.51017 0.26630 0.51029 0.26599 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 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 -0.388897 -0.382597 -0.572766 -0.379982 -0.459323 0.366467 -0.366266 0.313321 -0.397093 -0.408991 0.440353 -0.396119 -0.402054 -0.810500 0.206773 0.197382 0.183580 0.201136 0.221975 0.204523 0.197237 0.207227 0.198996 0.198556 0.227371 0.236829 0.230247 0.225635 0.225422 0.234304 0.223533 0.223721 0.00000 8.11896358e-02 -7.42211421e-02 5.71039537e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2064 -0.1887 0.1451 0.3150 -75.7212 -80.0598 -88.3200 -0.1913 -1.5820 -1.3272 5.6458 1.3072 -6.9530 -0.1913 -1.5820 -1.3272 -41.6397 6.0426 8.1498 -9.9917 4.2729 5.5546 1.9129 0.5134 2.7483 5.4575 -4207.0753 -716.6474 -237.2294 -12.2744 -14.2270 -7.6276 23.1423 -4.0929 32.9300 -825.0880 -781.2703 -170.3986 -6.1105 5.7355 -10.9298 0 -543.5161287 5.821E-9 6.099E-5 4.1974962,0.9718828,-5.169379,-0.1422169,-1.1761835,-0.9867686 C01 [X(C14H18)] 0.0811896 -0.0742211 0.057104 @ 0.000050619 -0.000066672 0.000113221 -0.000004242 -0.000021746 -0.000009888 -0.000106136 -0.000101986 -0.000248382 0.000022310 0.000058897 0.000087391 0.000102302 0.000036714 -0.000097241 0.000234305 0.000064791 0.000052823 -0.000086133 0.000069125 0.000034903 -0.000212242 0.000039335 -0.000060248 0.000107119 0.000017361 0.000003649 -0.000047892 -0.000084213 0.000037049 0.000065328 0.000076704 -0.000057081 -0.000073999 -0.000062844 0.000037748 0.000082695 -0.000028079 -0.000015569 -0.000095520 -0.000018333 0.000024314 -0.000003535 0.000014163 -0.000011529 0.000004216 0.000023665 -0.000046623 0.000001049 0.000011612 -0.000019508 -0.000013213 0.000007212 0.000004215 -0.000004110 0.000047004 0.000056510 0.000042376 0.000001814 0.000053865 -0.000005402 -0.000022749 -0.000013473 -0.000008598 -0.000010694 0.000000098 -0.000022604 -0.000029731 0.000035640 -0.000032148 -0.000015293 0.000011865 -0.000069387 -0.000026623 0.000019556 0.000043180 0.000001316 0.000028986 0.000011511 0.000014525 -0.000002452 -0.000008463 0.000009566 -0.000001844 -0.000020840 -0.000004460 0.000003975 0.000004173 0.000005609 -0.000003476 0.000018301 0.000007941 -0.000019489 0.000024978 -0.000013933 0.000000995 168.14979999999997 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278123 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15774.inp" -scrdir="/scratch/" chk=000278123-Freq.chk nprocshared=4 mem=3GB #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 000278123 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 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 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 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 (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| 0.000439 0.000107 0.163141 0.030604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275589e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.5879525620 176 408 176 51 51 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 32 32 32 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 0 168.14979999999997 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.549361 0.000000 1.555330 2.608802 0.000000 2.623115 1.547682 3.216510 0.000000 3.209277 2.607789 3.011754 1.557606 0.000000 2.597917 3.343677 1.530517 3.236240 2.560347 0.000000 3.182000 3.304032 2.517236 2.582324 1.518344 1.369072 0.000000 3.703559 4.714664 2.601482 4.618372 3.925988 1.493675 2.491454 0.000000 5.030261 5.863404 3.856696 5.497015 4.516344 2.546505 3.021458 1.424709 0.000000 3.916024 5.228845 3.056422 5.432452 5.051137 2.543996 3.724036 1.423150 2.429399 0.000000 6.310385 7.496013 5.295743 7.406232 6.718989 4.382481 5.214761 2.888927 2.466004 2.465871 0.000000 6.167294 7.137587 5.025731 6.824217 5.908269 3.843320 4.401523 2.471170 1.409327 2.807390 1.419574 0.000000 5.300567 6.628296 4.443922 6.773511 6.327127 3.843025 4.910880 2.471412 2.807704 1.410981 1.417969 2.426027 0.000000 7.760258 8.982983 6.779759 8.892309 8.210827 5.900921 6.698930 4.407531 3.860563 3.860995 1.518807 2.560806 2.559698 0.000000 1.108279 2.188283 2.188658 2.887537 3.593003 2.743569 3.323011 3.569605 4.905380 3.588986 5.947695 5.924255 4.892903 7.341400 0.000000 1.108990 2.164462 2.178243 3.543908 4.213067 3.505534 4.236130 4.454293 5.834558 4.407889 6.864323 6.880787 5.724528 8.256476 1.779161 0.000000 2.172827 1.111036 2.837643 2.173386 2.842525 3.763350 3.725798 5.192879 6.285945 5.782117 8.025385 7.601316 7.192437 9.528632 3.093367 2.486175 0.000000 2.175638 1.108965 3.543702 2.174388 3.544158 4.321134 4.284307 5.605080 6.801585 5.960092 8.282817 8.024713 7.327354 9.734961 2.523520 2.438363 1.776025 0.000000 2.187264 3.515551 1.104703 4.283445 4.093728 2.168656 3.413681 2.638590 3.936016 2.638123 4.908925 4.884218 3.917848 6.314760 2.647258 2.371147 3.697557 4.316736 0.000000 2.172537 2.712222 1.111161 3.333910 2.927319 2.162245 2.802124 3.335242 4.379149 3.970753 6.031995 5.613268 5.303141 7.512997 3.080695 2.609621 2.494735 3.725665 1.767452 0.000000 3.547680 2.167679 4.218473 1.108890 2.180353 4.289127 3.495071 5.687292 6.486405 6.539326 8.475002 7.831499 7.876446 9.957908 3.860845 4.324225 2.490151 2.445548 5.287818 4.162718 0.000000 2.889006 2.187590 3.604369 1.107851 2.185039 3.374197 2.734197 4.541289 5.399534 5.248651 7.136580 6.628336 6.506979 8.567617 2.712158 3.857715 3.093965 2.522644 4.586703 4.013358 1.779545 0.000000 3.374348 2.737259 2.980185 2.176128 1.112504 2.888121 2.170376 4.298832 4.895933 5.417782 7.126065 6.303810 6.718097 8.629403 4.047867 4.206266 2.521145 3.744935 4.014179 2.486693 2.589358 3.084318 0.000000 4.269993 3.520623 4.089718 2.182411 1.105975 3.430927 2.148983 4.635528 4.961631 5.856224 7.269072 6.318197 7.042615 8.713866 4.552869 5.282252 3.728605 4.321439 5.153678 3.973770 2.382380 2.609070 1.775847 0.000000 4.176151 4.285604 3.512877 3.334940 2.235939 2.126516 1.098614 2.682085 2.724568 3.986425 4.992057 4.009743 4.953955 6.391804 4.132869 5.246937 4.765215 5.192914 4.291926 3.845611 4.132057 3.249130 2.989578 2.371867 0.000000 5.353648 5.929973 4.159556 5.354602 4.147542 2.758370 2.774953 2.180205 1.095984 3.426249 3.450762 2.169039 3.902977 4.729015 5.350206 6.241672 6.260333 6.924806 4.451636 4.467840 6.236854 5.352281 4.483321 4.401848 2.277186 0.000000 3.299407 4.753917 2.748113 5.228063 5.133025 2.762889 4.019563 2.184254 3.430418 1.096138 3.447331 3.903277 2.165390 4.724218 2.926760 3.597688 5.334396 5.358617 2.181087 3.755625 6.327485 5.057597 5.463118 6.051623 4.498528 4.343904 0.000000 7.150503 8.023364 5.972091 7.580440 6.539982 4.715459 5.074204 3.457528 2.170068 3.904554 2.177771 1.097378 3.423858 2.765072 6.932382 7.903288 8.452411 8.939104 5.885963 6.464859 8.532449 7.390649 6.923420 6.805513 4.516713 2.486574 5.000521 0.000000 5.773965 7.197050 5.082636 7.493570 7.203249 4.714006 5.847131 3.457205 3.904951 2.171170 2.176826 3.424523 1.097309 2.764548 5.297006 6.033632 7.785896 7.791092 4.413604 5.982158 8.600778 7.187483 7.587516 7.971817 5.955876 5.000182 2.479633 4.336731 0.000000 8.162721 9.339420 7.328082 9.154685 8.556278 6.365393 7.051041 4.903545 4.356247 4.358189 2.178142 3.092368 3.092907 1.107855 7.614692 8.707974 9.983999 10.025673 6.947058 8.140596 10.201393 8.704158 9.094803 8.992296 6.642729 5.189553 5.175328 3.206631 3.202474 0.000000 8.458810 9.618221 7.350378 9.451484 8.616363 6.398664 7.105539 4.927567 4.118245 4.615318 2.181591 2.728923 3.431241 1.104500 8.128355 8.991657 10.091883 10.439883 6.919212 7.971637 10.490537 9.190771 8.974623 9.045766 6.721389 4.808007 5.556800 2.521769 3.757811 1.780626 0.000000 8.014312 9.345722 7.069267 9.424188 8.832552 6.398671 7.347173 4.927909 4.615943 4.118808 2.181658 3.433100 2.727829 1.104462 7.605723 8.373498 9.868724 10.054759 6.451187 7.814212 10.514857 9.126002 9.193484 9.431335 7.169889 5.556603 4.807407 3.756563 2.524395 1.780966 1.787187 0.000000 C14H18 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 0 168.14979999999997 AuxInfo=1/0/N:14,4,2,5,1,7,3,12,13,9,10,11,6,8/E:(8,9)(10,11)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:32CCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3;s5s6;s6;s8;s8;;s9s11;s10s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8828990 0.3204361 0.2866111 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= 7260 NPrTT= 36394 LenC2= 6682 LenP2D= 22450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -543.232496425429 -543.327076900562 -0.094580475134 -543.510520891576 -0.183443991014 -543.510047392959 0.000473498617 -543.514692935677 -0.004645542718 -543.515934914218 -0.001241978541 -543.515949638749 -0.000014724531 -543.515954631896 -0.000004993147 -543.516111555337 -0.000156923441 -543.516111775991 -0.000000220655 -543.516111830754 -0.000000054763 -543.516111937478 -0.000000106724 -543.516111950358 -0.000000012880 -543.516111950549 -0.000000000191 -543.516111950622 -0.000000000073 -543.516111950621 0.000000000001 -543.516111951 16 5.404688878598e+02 -2.927499306896e+03 1.009926354523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095569. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.44D-15 1.01D-09 XBig12= 4.03D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.44D-15 1.01D-09 XBig12= 9.15D+01 2.46D+00. 96 vectors produced by pass 2 Test12= 6.44D-15 1.01D-09 XBig12= 3.16D-01 5.42D-02. 96 vectors produced by pass 3 Test12= 6.44D-15 1.01D-09 XBig12= 6.31D-05 9.46D-04. 44 vectors produced by pass 4 Test12= 6.44D-15 1.01D-09 XBig12= 6.12D-09 5.63D-06. 3 vectors produced by pass 5 Test12= 6.44D-15 1.01D-09 XBig12= 3.10D-13 4.50D-08. 2 vectors produced by pass 6 Test12= 6.44D-15 1.01D-09 XBig12= 3.61D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.483 -9.869 145.022 -3.496 1.992 92.504 357.448 -34.323 291.039 -9.705 5.811 155.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.400S 2018-03-25T19:17:01.000+02:00 -9.90837 -9.90581 -9.89929 -9.89641 -9.89598 -9.89591 -9.89540 -9.89053 -9.88949 -9.88829 -9.88805 -9.88736 -9.88683 -9.88660 -0.77457 -0.74433 -0.70624 -0.68004 -0.67103 -0.66492 -0.61582 -0.58113 -0.56591 -0.53608 -0.51752 -0.49649 -0.46450 -0.44339 -0.41578 -0.40693 -0.39372 -0.39242 -0.37059 -0.36816 -0.36685 -0.36355 -0.35244 -0.34729 -0.33296 -0.32178 -0.31496 -0.30352 -0.30070 -0.28799 -0.27861 -0.27469 -0.27256 -0.26249 -0.22782 -0.21772 -0.18048 -0.04782 -0.03029 0.01283 0.08661 0.09270 0.09899 0.10592 0.11021 0.11664 0.12265 0.12632 0.13619 0.14038 0.14494 0.15435 0.16068 0.16452 0.16545 0.17112 0.17333 0.17624 0.18567 0.19365 0.19992 0.20732 0.21193 0.22480 0.23561 0.24211 0.24813 0.25264 0.26385 0.26594 0.26707 0.28431 0.29458 0.29885 0.31206 0.31546 0.31922 0.32653 0.33740 0.34000 0.34405 0.35314 0.36229 0.37075 0.38419 0.39190 0.39630 0.40118 0.40419 0.41269 0.41745 0.42684 0.42826 0.43716 0.44137 0.44769 0.46785 0.47300 0.48654 0.49608 0.50793 0.51937 0.53873 0.55795 0.57570 0.58831 0.59980 0.62109 0.63948 0.66117 0.66866 0.69348 0.72385 0.75234 0.76540 0.79814 0.85344 0.86376 0.89766 0.91759 0.95677 0.96730 0.97387 0.98539 0.99557 1.00519 1.02295 1.04135 1.05146 1.07319 1.08780 1.09029 1.11588 1.12331 1.13369 1.16203 1.16332 1.19669 1.20507 1.22919 1.27186 1.28077 1.30551 1.33417 1.36997 1.41568 1.47320 1.49051 22.32859 22.48875 22.53632 22.58424 22.58750 22.60996 22.64103 22.65845 22.67440 22.68411 22.70014 22.72356 22.76555 22.80112 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 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 -0.388683 -0.382493 -0.573490 -0.380062 -0.459527 0.366778 -0.366095 0.313242 -0.397088 -0.408947 0.440358 -0.396122 -0.402006 -0.810565 0.206732 0.197358 0.183570 0.201123 0.222084 0.204660 0.197251 0.207254 0.199056 0.198578 0.227325 0.236834 0.230245 0.225617 0.225394 0.234328 0.223546 0.223744 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 C C C C C C C C C C C C C C 0.015407 0.002200 -0.146746 0.024443 -0.061894 0.366778 -0.138771 0.313242 -0.160254 -0.178702 0.440358 -0.170504 -0.176611 -0.128947 0.00000 -8.04204822e-02 -8.08121921e-02 -4.85492713e-02 2.23483148e+02 -9.86878664e+00 1.45022467e+02 -3.49590940e+00 1.99180625e+00 9.25043021e+01 -27.6355 -16.1151 -0.0004 0.0003 0.0006 8.1025 11.8627 47.6109 63.5463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.2329 47.5575 63.4778 85.6915 151.7459 205.5384 216.4998 243.3668 293.6689 323.6355 327.4341 353.9124 401.0334 409.4077 439.0924 479.6806 512.5637 563.2876 608.2945 641.0189 688.7068 725.4286 757.1734 795.2603 806.9260 829.9660 845.5774 851.2187 855.0296 888.4914 920.1492 952.1808 962.1607 971.3471 974.3324 986.5064 1011.5172 1046.6255 1046.7368 1067.5072 1079.4449 1125.1649 1129.7776 1142.2502 1191.8154 1198.2308 1213.1445 1227.4096 1256.4684 1257.4416 1286.1994 1305.6024 1310.0633 1319.7967 1330.8898 1347.3755 1353.0267 1355.9783 1370.4500 1396.6238 1409.0129 1460.3667 1461.9171 1465.3845 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