Gaussian 09 GINC-KIMIK2023 CBGUSER 000264831 EM64L-G09RevD.01 5-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 236.20229999999987 0 1 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26365.inp" -scrdir="/scratch/" chk=000264831.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264831 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 3 4 7 11 6 6 8 9 10 7 18 19 20 21 22 23 24 25 26 27 28 12 13 15 29 16 30 15 16 17 31 32 33 34 35 1.4549 1.4537 1.7772 1.7208 1.2138 1.5477 1.5357 1.5311 1.5365 1.5081 1.1109 1.1112 1.106 1.0964 1.0936 1.0977 1.0939 1.0999 1.0942 1.0958 1.0991 1.3998 1.4011 1.3948 1.0986 1.3936 1.098 1.4056 1.4066 1.4916 1.0887 1.0882 1.1019 1.0988 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 6 6 6 8 8 9 2 2 5 1 1 1 6 6 18 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 33 33 34 1 1 1 1 1 1 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 7 11 7 11 11 8 9 10 9 10 10 5 7 7 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 15 29 29 16 30 30 16 17 17 14 31 31 14 32 32 33 34 35 34 35 35 118.3853 106.4415 108.7513 107.0215 110.4703 104.8445 105.6404 113.3024 106.653 109.7604 111.2021 110.1886 121.1008 118.457 120.4393 111.8647 110.0666 111.1225 111.624 108.8473 102.9752 110.9619 111.7622 111.5483 107.2636 107.288 107.7923 110.5765 112.7301 111.5171 106.9842 106.1836 108.536 112.1059 110.9472 111.2077 107.4885 107.74 107.1243 121.1505 119.2157 119.6123 120.28 120.4962 119.2204 120.444 119.7977 119.7582 119.4861 120.2277 120.2822 120.1699 119.6969 120.1331 120.0065 119.9064 120.0863 110.5584 112.6755 112.4994 106.9242 106.8815 106.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 11 11 11 3 3 4 4 7 7 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 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 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 18 19 6 18 19 6 18 19 12 13 12 13 12 13 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 18 19 1 18 19 15 29 15 29 16 30 16 30 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 33 34 35 33 34 35 154.0044 29.3013 -84.113 26.5076 -98.1955 148.3903 -90.8479 144.449 31.0347 175.4362 -6.2591 -53.0645 125.2401 61.9082 -119.7871 -61.6432 117.7271 178.1677 -2.462 56.765 -123.8647 -60.525 59.1529 179.9086 61.9596 -178.3625 -57.6068 -175.8533 -56.1754 64.5803 -177.3095 -57.6033 64.7849 64.874 -175.4198 -53.0316 -57.9144 61.7918 -175.82 67.4091 -172.4054 -53.2796 -177.8909 -57.7054 61.4203 -55.9523 64.2332 -176.641 87.0121 -149.1552 -36.1679 -92.3746 31.4581 144.4454 178.6825 -1.991 0.3845 179.711 -178.728 1.2931 -0.3969 179.6242 -0.2333 179.9038 -179.5683 0.5687 0.2567 179.9387 -179.7644 -0.0823 0.0905 179.9529 -179.1809 0.6814 -0.102 -179.7835 179.169 -0.5125 87.6063 -152.813 -31.8028 -91.6593 27.9215 148.9316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9100 LenP2D= 29081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.00D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00062 0.00239 0.00323 0.00361 0.00469 0.00550 0.01494 0.01576 0.01848 0.02032 0.02088 0.02095 0.02123 0.02128 0.02150 0.02169 0.03135 0.04316 0.04812 0.05116 0.05394 0.05468 0.05531 0.05665 0.05742 0.05807 0.05933 0.06635 0.07143 0.07284 0.07648 0.08759 0.09420 0.12442 0.12829 0.13885 0.14907 0.15158 0.15528 0.15824 0.15904 0.15973 0.15999 0.16000 0.16003 0.16011 0.16030 0.16054 0.16077 0.16126 0.16188 0.16208 0.16375 0.16924 0.18385 0.21931 0.22020 0.23485 0.24372 0.24939 0.25221 0.25645 0.26665 0.27445 0.28222 0.28766 0.29492 0.30423 0.32453 0.32509 0.32976 0.33172 0.33455 0.33691 0.33804 0.33805 0.33850 0.33911 0.33943 0.34088 0.34126 0.34158 0.34308 0.34348 0.34470 0.34942 0.35026 0.35836 0.38007 0.41475 0.41946 0.45039 0.45066 0.45834 0.47484 0.73559 0.97206 1.02819 RFO step: Lambda=-4.30918852D-09. 1 2 3 0.00872833 0.00014649 0.00000003 0.00014150 0.00000014 0.00000014 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 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 3.08831 3.09247 3.77594 3.56169 2.39277 2.92493 2.94892 2.92447 2.94772 2.86730 2.07626 2.07875 2.08708 2.08590 2.08871 2.08840 2.09170 2.08840 2.09035 2.08873 2.08512 2.65261 2.65171 2.66616 2.06793 2.66963 2.06941 2.68551 2.68369 2.86761 2.07104 2.07075 2.09206 2.08467 2.08670 2.12082 1.83254 1.88472 1.87685 1.88818 1.84220 1.87231 1.98460 1.86306 1.91096 1.90713 1.92368 2.10681 2.06221 2.11417 1.93872 1.75865 1.77122 2.03535 1.95489 1.97545 1.92937 1.92784 1.90840 1.90657 1.89388 1.89716 1.90418 1.95823 1.94324 1.86920 1.87751 1.90825 1.94686 1.90762 1.93020 1.88547 1.89337 1.89921 2.07036 2.05296 2.15908 2.05137 2.10746 2.12428 2.05171 2.10413 2.12695 2.07323 2.10200 2.10771 2.11607 2.08074 2.08638 2.11481 2.08175 2.08661 1.93343 1.94889 1.94516 1.87540 1.87056 1.88704 3.04001 0.87238 -1.16245 0.75879 -1.40884 2.83951 -1.25390 2.86165 0.82682 -2.75862 0.34229 -0.43308 2.66783 1.57181 -1.61046 -1.00666 2.13458 -3.12218 0.01905 1.03595 -2.10601 -1.16524 0.94699 3.03402 0.99602 3.10825 -1.08790 3.10446 -1.06650 1.02053 3.09778 -1.11698 1.02823 1.00398 3.07241 -1.06557 -1.09437 0.97406 3.11926 1.13793 -3.06141 -0.97089 -3.12584 -1.04199 1.04852 -1.02518 1.05866 -3.13401 1.53575 -2.74645 -0.43126 -1.60549 0.39549 2.71068 3.11263 -0.01589 0.01437 -3.11415 -3.11222 -0.00010 -0.01356 3.09857 -0.00536 3.13444 3.12302 -0.02036 0.00372 3.14030 -3.10800 0.02858 -0.00360 3.13979 -3.12132 0.02207 0.00445 -3.13212 3.12209 -0.01448 1.37449 -2.81907 -0.70657 -1.74276 0.34686 2.45937 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00006 -0.00038 0.00005 -0.00002 -0.00003 -0.00005 0.00001 0.00004 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00042 -0.00043 0.00006 0.00008 0.00006 0.00004 0.00006 0.00004 0.00009 0.00011 0.00009 -0.00018 -0.00015 -0.00026 -0.00027 -0.00025 -0.00036 -0.00004 0.00002 -0.00002 0.00004 -0.00004 -0.00014 -0.00006 -0.00017 0.00017 0.00015 0.00011 0.00009 -0.00001 -0.00011 0.00010 -0.00001 -0.00024 -0.00022 -0.00099 -0.00097 0.00015 0.00026 0.00089 0.00100 -0.03311 -0.03214 -0.03258 -0.03387 -0.03290 -0.03334 0.00002 -0.00004 0.00026 -0.00015 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00005 -0.00007 0.00001 0.00010 0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 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-0.00018 -0.00022 -0.00024 -0.00034 -0.00031 -0.00034 -0.00042 -0.00040 -0.00042 -0.00041 -0.00039 -0.00042 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00014 -0.00025 -0.00025 -0.00025 -0.00036 -0.00035 -0.00008 0.00008 0.00001 0.00017 0.00007 -0.00009 -0.00002 -0.00018 0.00013 0.00016 -0.00003 0.00000 -0.00012 -0.00017 0.00005 0.00000 -0.00026 -0.00029 -0.00122 -0.00125 0.00025 0.00030 0.00120 0.00125 -0.03447 -0.03335 -0.03384 -0.03544 -0.03432 -0.03481 3.08837 3.09249 3.77582 3.56158 2.39277 2.92494 2.94892 2.92446 2.94774 2.86734 2.07625 2.07875 2.08707 2.08590 2.08871 2.08841 2.09170 2.08841 2.09036 2.08873 2.08512 2.65279 2.65154 2.66592 2.06792 2.66988 2.06942 2.68574 2.68346 2.86765 2.07109 2.07070 2.09193 2.08451 2.08696 2.12082 1.83262 1.88471 1.87673 1.88819 1.84223 1.87237 1.98459 1.86300 1.91098 1.90710 1.92369 2.10683 2.06221 2.11415 1.93861 1.75865 1.77136 2.03530 1.95488 1.97549 1.92938 1.92782 1.90842 1.90654 1.89392 1.89716 1.90423 1.95823 1.94321 1.86920 1.87750 1.90826 1.94688 1.90761 1.93019 1.88548 1.89337 1.89920 2.07039 2.05295 2.15907 2.05137 2.10741 2.12432 2.05172 2.10416 2.12691 2.07322 2.10146 2.10827 2.11610 2.08075 2.08634 2.11480 2.08172 2.08666 1.93375 1.94903 1.94459 1.87603 1.87019 1.88690 3.03894 0.87141 -1.16350 0.75774 -1.40980 2.83848 -1.25493 2.86072 0.82581 -2.75922 0.34161 -0.43367 2.66715 1.57111 -1.61125 -1.00598 2.13536 -3.12157 0.01977 1.03659 -2.10525 -1.16547 0.94671 3.03373 0.99584 3.10802 -1.08815 3.10428 -1.06672 1.02030 3.09744 -1.11729 1.02789 1.00356 3.07201 -1.06600 -1.09479 0.97366 3.11884 1.13790 -3.06143 -0.97094 -3.12585 -1.04199 1.04849 -1.02517 1.05869 -3.13401 1.53560 -2.74670 -0.43151 -1.60575 0.39514 2.71033 3.11255 -0.01581 0.01438 -3.11398 -3.11215 -0.00019 -0.01357 3.09839 -0.00523 3.13460 3.12299 -0.02036 0.00360 3.14013 -3.10795 0.02858 -0.00385 3.13950 -3.12254 0.02082 0.00470 -3.13182 3.12329 -0.01323 1.34002 -2.85243 -0.74041 -1.77820 0.31254 2.42455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.060724 0.008729 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.066792e-07 Optimization completed on the basis of negligible forces. -- 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 5 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 3 4 7 11 6 6 8 9 10 7 18 19 20 21 22 23 24 25 26 27 28 12 13 15 29 16 30 15 16 17 31 32 33 34 35 1.6343 1.6365 1.9981 1.8848 1.2662 1.5478 1.5605 1.5476 1.5599 1.5173 1.0987 1.1 1.1044 1.1038 1.1053 1.1051 1.1069 1.1051 1.1062 1.1053 1.1034 1.4037 1.4032 1.4109 1.0943 1.4127 1.0951 1.4211 1.4201 1.5175 1.0959 1.0958 1.1071 1.1032 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 7 6 6 6 8 8 9 2 2 5 1 1 1 6 6 18 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 33 33 34 1 1 1 1 1 1 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 4 7 11 7 11 11 8 9 10 9 10 10 5 7 7 6 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 13 13 15 29 29 16 30 30 16 17 17 14 31 31 14 32 32 33 34 35 34 35 35 121.5139 104.9968 107.9864 107.5354 108.1847 105.5502 107.2757 113.709 106.7454 109.4898 109.2704 110.2189 120.7114 118.1557 121.1329 111.0807 100.7632 101.4833 116.6167 112.0071 113.1852 110.5445 110.4573 109.3435 109.2382 108.5114 108.6994 109.1013 112.1983 111.3397 107.0975 107.5734 109.3348 111.5467 109.2984 110.5921 108.0298 108.4822 108.8169 118.6231 117.6262 123.7064 117.5348 120.7485 121.7123 117.5546 120.5578 121.8653 118.7872 120.4355 120.7629 121.2421 119.2173 119.5405 121.1698 119.2754 119.5542 110.7774 111.6635 111.4495 107.4525 107.1752 108.1196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 11 11 11 3 3 4 4 7 7 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 2 2 2 5 5 5 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 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 7 7 7 7 7 7 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 6 18 19 6 18 19 6 18 19 12 13 12 13 12 13 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 18 19 1 18 19 15 29 15 29 16 30 16 30 14 31 14 31 14 32 14 32 12 31 12 31 13 32 13 32 33 34 35 33 34 174.1798 49.9835 -66.6036 43.4756 -80.7208 162.6921 -71.8431 163.9605 47.3734 -158.0572 19.6119 -24.8139 152.8553 90.0581 -92.2727 -57.6772 122.3022 -178.8879 1.0914 59.3553 -120.6653 -66.7634 54.2584 173.8365 57.068 178.0898 -62.3321 177.8724 -61.1058 58.4723 177.4896 -63.998 58.913 57.5238 176.0361 -61.0529 -62.703 55.8093 178.7203 65.1985 -175.4057 -55.6281 -179.0976 -59.7019 60.0757 -58.7387 60.657 -179.5653 87.9919 -157.3599 -24.7096 -91.988 22.6602 155.3105 178.3406 -0.9103 0.8231 -178.4278 -178.3172 -0.0055 -0.7768 177.5349 -0.3072 179.5903 178.9361 -1.1664 0.213 179.9257 -178.0752 1.6375 -0.2061 179.8967 -178.8385 1.2643 0.2547 -179.4572 178.8825 -0.8294 78.7524 -161.521 -40.4834 -99.8527 19.8739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350971 0.000000 1.454862 4.649666 0.000000 1.453662 3.453340 2.498115 0.000000 3.661954 2.410300 4.624841 3.303110 0.000000 2.725637 1.213800 3.870745 2.837407 1.547723 0.000000 1.777202 2.343533 2.595900 2.604628 2.652327 1.508095 0.000000 4.027584 2.916967 5.144100 3.130625 1.535714 2.456718 3.618945 0.000000 3.751232 3.702687 4.259595 3.469659 1.531130 2.571903 2.919956 2.508530 0.000000 5.019405 2.899709 5.960143 4.800311 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-152.0239 -76.5123 291.6128 -252.8115 247.6263 -1033.1807 -1033.7998 -383.9205 56.5474 -99.3454 -38.5390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.550367 0.000000 1.634263 4.917075 0.000000 1.636464 3.982791 2.853890 0.000000 3.823820 2.449648 5.102940 3.525804 0.000000 2.911318 1.266198 4.212477 3.233589 1.547804 0.000000 1.998140 2.391363 2.890219 2.939555 2.669532 1.517311 0.000000 4.232658 2.955535 5.721318 3.443721 1.560503 2.503086 3.713709 0.000000 3.875782 3.769780 4.811150 3.422052 1.547564 2.591705 2.957031 2.538028 0.000000 5.214236 2.957836 6.406860 5.077894 1.559865 2.494019 3.692541 2.544609 2.548866 0.000000 1.884763 3.579043 2.850512 2.855781 4.818652 3.605087 3.092589 4.926898 5.350268 6.059796 0.000000 2.838568 3.511576 4.106368 3.141632 4.846594 3.812954 3.846357 4.544063 5.627508 6.043061 1.403699 0.000000 2.823847 4.495162 3.092434 4.084350 5.977611 4.620444 3.856526 6.250161 6.465374 7.107836 1.403224 2.474982 0.000000 4.681306 5.172530 5.399362 5.416299 7.041691 5.766946 5.587631 6.875035 7.892514 8.045104 2.797018 2.467779 2.467658 0.000000 4.146653 4.389530 5.225337 4.524944 6.059795 4.965689 5.057850 5.676301 6.969565 7.111698 2.406658 1.410874 2.835920 1.421110 0.000000 4.138519 5.202644 4.484170 5.217399 6.988750 5.604282 5.067568 7.101982 7.656027 8.027528 2.408076 2.837013 1.412709 1.420145 2.445427 0.000000 6.198386 6.402228 6.862461 6.879283 8.397786 7.134068 7.042846 8.144167 9.336007 9.306639 4.314375 3.854653 3.857901 1.517475 2.550905 2.554229 0.000000 2.453506 3.321431 2.891847 3.213609 2.865889 2.236775 1.098708 4.094628 2.584721 3.825798 3.945352 4.790503 4.636565 6.564522 6.057091 5.939626 8.040864 0.000000 2.465319 2.569730 3.045049 3.762197 3.564051 2.182471 1.100028 4.601347 3.994146 4.339166 3.036355 3.941895 3.429094 5.224892 4.949261 4.558510 6.615662 1.835453 0.000000 3.654645 3.337112 5.148523 2.569367 2.205582 2.800908 3.679139 1.104433 2.762387 3.513836 4.376657 3.976631 5.758030 6.413975 5.184388 6.635582 7.720557 4.066059 4.613820 0.000000 4.637067 2.635639 6.215340 4.029644 2.204004 2.693855 4.081801 1.103813 3.504045 2.796975 4.921439 4.313572 6.204388 6.472668 5.244297 6.868175 7.621765 4.681071 4.782329 1.800429 0.000000 5.184105 3.958235 6.599582 4.225229 2.190770 3.468611 4.645984 1.105297 2.787645 2.758673 5.989813 5.577394 7.327815 7.927630 6.686573 8.188680 9.168484 4.858308 5.579150 1.793488 1.795100 0.000000 4.858775 4.603071 5.791232 4.148853 2.176146 3.530547 4.055926 2.740264 1.105136 2.797371 6.312066 6.458670 7.487104 8.800891 7.786960 8.650958 10.220437 3.664932 5.088209 3.052492 3.766070 2.530002 0.000000 4.172028 4.114485 4.815127 4.079663 2.216867 2.912656 2.935965 3.522021 1.106878 2.789480 5.734306 6.219231 6.682391 8.328740 7.548391 7.931832 9.787682 2.255479 3.835464 3.809507 4.382624 3.789402 1.779263 0.000000 3.200571 4.059637 4.068205 2.536812 2.204768 2.859562 2.868219 2.803668 1.105135 3.522652 4.821853 5.168805 5.955783 7.473523 6.563925 7.194528 8.949899 2.484349 3.960423 2.571523 3.808370 3.174915 1.783298 1.804581 0.000000 5.424803 3.334578 6.401727 5.542048 2.219048 2.791792 3.652038 3.523533 2.805629 1.106167 6.372541 6.566660 7.272478 8.432115 7.642297 8.251554 9.714628 3.604091 4.158048 4.385617 3.821184 3.779283 3.166975 2.590690 3.823330 0.000000 5.999511 3.966119 7.188114 5.619930 2.189633 3.462616 4.624402 2.768044 2.786402 1.105307 6.942175 6.845350 8.063714 8.955618 7.934878 8.996788 10.210765 4.627305 5.363709 3.774256 3.135711 2.520891 2.579076 3.113893 3.808290 1.789458 0.000000 5.572658 2.649732 6.873865 5.520627 2.204851 2.695521 4.074264 2.790143 3.512820 1.103398 6.084953 5.904739 7.095160 7.735473 6.805171 7.850348 8.884352 4.454234 4.540331 3.815308 2.588291 3.108751 3.804492 3.811251 4.376546 1.793025 1.796090 0.000000 2.953725 3.316764 4.438375 2.707311 4.239612 3.509123 3.848437 3.667417 5.044632 5.483232 2.176823 1.094300 3.458309 3.467032 2.193444 3.931006 4.742747 4.727932 4.213727 3.030326 3.456158 4.639825 5.753478 5.786396 4.603283 6.147339 6.166245 5.378271 0.000000 2.925677 4.990983 2.615490 4.387751 6.286830 4.932449 3.870683 6.769486 6.577456 7.399314 2.175028 3.457587 1.095087 3.468551 3.930386 2.197362 4.749506 4.452990 3.341774 6.296103 6.850216 7.825104 7.635933 6.633865 6.046129 7.419492 8.367410 7.497815 4.347149 0.000000 5.006593 4.817777 6.202310 5.123372 6.434942 5.499340 5.833242 5.820738 7.449680 7.409538 3.402644 2.168220 3.931866 2.180924 1.095946 3.439407 2.753238 6.845792 5.807207 5.362696 5.249794 6.748509 8.167705 8.126843 7.094610 8.052311 8.152856 7.004020 2.521258 5.026282 0.000000 4.994022 6.092097 5.065882 6.182438 7.936119 6.501578 5.850025 8.141260 8.565001 8.921600 3.404043 3.932790 2.170374 2.180079 3.439499 1.095795 2.759239 6.661715 5.210460 7.697397 7.908693 9.234492 9.590104 8.753246 8.109002 9.061379 9.923515 8.737318 5.026729 2.526960 4.346447 0.000000 6.653072 7.203866 7.259317 7.182715 9.036500 7.851583 7.731970 8.663804 9.898531 10.044078 4.810242 4.289135 4.400979 2.172604 2.999213 3.153470 1.107068 8.691005 7.393603 8.130379 8.183521 9.651668 10.746137 10.410339 9.419651 10.507887 10.900995 9.666830 5.104764 5.268594 3.049189 3.312538 0.000000 6.690708 6.911143 7.168555 7.565875 9.011498 7.651350 7.432335 8.910501 9.928595 9.861281 4.836442 4.635089 4.089252 2.180741 3.453871 2.686148 1.103160 8.404541 6.861146 8.532989 8.404259 9.965204 10.867667 10.279530 9.566368 10.166732 10.820609 9.435334 5.604842 4.804421 3.793076 2.453056 1.781887 0.000000 6.693802 6.339308 7.544131 7.268355 8.417589 7.214879 7.343854 8.070217 9.495906 9.202250 4.833011 4.136360 4.587948 2.178893 2.760022 3.391533 1.104236 8.394786 6.944864 7.745671 7.417549 9.056470 10.329849 9.993992 9.206957 9.667164 10.076355 8.665543 4.873787 5.542168 2.595541 3.695205 1.779581 1.787175 0.000000 0.7287093 0.2483858 0.2141979 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9078 LenP2D= 28777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1127.97709124968 -1128.19950348561 -0.222412235932 -1128.45199231183 -0.252488826221 -1127.22472770196 1.227264609869 -1128.53575268361 -1.311024981647 -1128.64059161049 -0.104838926884 -1128.64817935090 -0.007587740414 -1128.64873918654 -0.000559835633 -1128.64882033908 -0.000081152541 -1128.64882546374 -0.000005124658 -1128.64854581024 0.000279653495 -1128.64854562639 0.000000183850 -1128.64854636605 -0.000000739663 -1128.64854644028 -0.000000074230 -1128.64854648011 -0.000000039831 -1128.64854648230 -0.000000002184 -1128.64854648237 -0.000000000070 -1128.64854648242 -0.000000000055 -1128.64854648240 0.000000000026 -1128.64854648 19 1.126054887370e+03 -5.492736267452e+03 1.816113690951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.71114225e-01 -5.61239764e-02 1.38951712e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 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 0.018588919 -0.005559909 0.103875069 0.025186055 -0.050838876 0.045772215 0.025153671 0.165820205 -0.073327883 -0.064107971 -0.136848309 -0.106077325 0.003671412 0.004780553 0.000987698 -0.032390531 0.033716193 -0.035239138 -0.040491969 0.029457952 0.056756624 0.006707796 -0.008538136 -0.009951028 0.000228987 0.000914032 -0.007490613 -0.003000711 -0.007173568 0.005984354 0.058694805 -0.017261531 0.027361501 -0.016342029 -0.013683514 0.000750207 -0.004171819 0.018203909 -0.010620995 0.005587352 0.000232513 0.003737494 -0.000332602 -0.000450724 -0.000115143 0.001037791 -0.002054066 0.000522303 0.011972749 -0.003902140 0.005549626 0.006903134 -0.005358418 -0.010868188 0.005573456 -0.006867453 -0.007101682 -0.001069095 0.001278254 0.001516810 0.000911131 -0.003134153 0.004854371 -0.008740269 -0.000193848 -0.001658626 -0.004731404 -0.002640225 -0.000228546 -0.001984254 0.006669727 0.004283584 0.003379826 0.000884434 -0.002014485 -0.000917011 0.007226623 0.003884883 -0.004987812 -0.001012416 -0.004536070 0.002401183 -0.002246679 0.001720948 0.002936621 0.001960603 -0.000765854 -0.002131988 -0.001243773 0.000606423 0.000309191 -0.003409235 0.002496197 0.003813817 0.002681599 -0.000215263 0.002402521 -0.002344051 -0.002069178 0.001484080 0.003422204 -0.000572135 -0.001545032 -0.002487776 0.002191844 0.165820205 0.030872038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.73352908303 -1128.73368026088 -0.000151177855 -1128.73367927515 0.000000985731 -1128.73378850565 -0.000109230493 -1128.73378863284 -0.000000127193 -1128.73378842119 0.000000211648 -1128.73378892100 -0.000000499812 -1128.73378897594 -0.000000054941 -1128.73378897927 -0.000000003322 -1128.73378897959 -0.000000000326 -1128.73378897959 -0.000000000003 -1128.73378897959 0.000000000003 -1128.73378898 12 1.124018739800e+03 -5.393599889121e+03 1.768150758484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -88.294149 -18.772656 -18.766474 -18.766140 -10.005918 -9.962659 -9.955482 -9.943965 -9.939062 -9.938788 -9.930834 -9.930738 -9.929784 -9.909695 -9.891188 -9.887425 -9.883854 -7.886202 -5.906166 -5.904144 -5.903196 -0.971188 -0.965125 -0.879208 -0.811497 -0.751281 -0.738849 -0.712592 -0.704888 -0.660174 -0.622210 -0.618652 -0.608947 -0.578489 -0.560578 -0.540739 -0.494986 -0.468707 -0.446473 -0.444796 -0.440922 -0.427993 -0.417295 -0.405224 -0.403630 -0.395940 -0.393550 -0.390832 -0.382058 -0.371515 -0.363454 -0.359042 -0.342939 -0.339579 -0.338321 -0.325974 -0.324770 -0.321962 -0.317744 -0.292707 -0.289759 -0.254786 -0.253767 -0.249886 -0.243379 -0.240532 -0.236138 -0.214352 -0.121015 -0.080748 -0.064168 -0.049937 -0.013715 -0.005705 0.012122 0.071478 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1.338896 1.363394 1.431349 1.447186 1.535275 1.736354 5.076959 5.138437 5.160518 7.403796 22.272333 22.404356 22.506070 22.549648 22.568539 22.580030 22.600973 22.634622 22.635807 22.654766 22.671518 22.682378 22.759073 41.426313 41.442755 41.555640 191.648299 121.098009 29.116552 29.119052 29.119102 15.956438 15.953190 15.953252 15.956767 15.954465 15.954553 15.955027 15.959876 15.954880 15.955929 15.956580 15.956075 15.956344 18.405911 17.467922 17.473933 17.476092 2.565268 2.645310 2.844893 1.536031 1.503509 1.723029 1.622135 1.624089 1.734173 1.391926 1.370938 2.127892 1.464049 1.533131 1.594933 1.469230 1.553513 1.371125 1.199634 1.523820 1.565389 1.424334 1.615017 1.232678 2.001805 1.043763 1.057530 1.483581 1.661998 1.279257 1.209166 1.070878 1.165624 1.491223 1.347809 1.383605 1.131380 1.399783 1.312616 1.423432 2.057945 1.248106 1.457294 2.142947 2.316997 2.081524 2.305111 2.435566 2.110167 1.398813 2.449299 2.493290 2.640110 2.746382 1.659687 1.231867 1.133362 1.231458 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3.202121 4.535227 5.241076 13.871297 13.833353 13.861064 29.762824 57.407828 57.415500 57.410737 57.407874 57.404601 57.396092 57.395995 57.387494 57.394845 57.394544 57.381744 57.395773 57.383544 105.855663 105.853307 105.841213 495.413972 1.124018739800D+03 PT7839.100S Mon Mar 5 23:15:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O 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 1.060395 -0.175382 -0.577333 -0.573234 0.213536 0.240833 -0.832397 -0.753573 -0.741225 -0.730587 -0.108871 -0.147840 -0.290209 0.486154 -0.402289 -0.384611 -0.816318 0.318343 0.322716 0.288349 0.231437 0.215733 0.227934 0.200777 0.252909 0.212845 0.226740 0.247691 0.285470 0.290241 0.251300 0.250611 0.245463 0.231361 0.233032 0.00000 -9.96266 -9.95548 -9.94396 -9.93906 -9.93879 -9.93083 -9.93074 -9.92978 -9.90969 -9.89119 -9.88742 -9.88385 -7.88620 -5.90617 -5.90414 -5.90320 -0.97119 -0.96513 -0.87921 -0.81150 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74104 1.22736 0.97797 1.00514 1.13291 0.62134 1.79769 1.79643 1.79701 0.20966 0.20805 0.20959 0.70249 0.70451 0.69436 0.53033 0.29164 0.46873 1.13256 0.85910 0.97768 0.87425 1.15419 1.19496 1.00933 0.35705 0.37462 0.26666 1.13287 0.85890 0.97945 1.01869 1.21623 0.86672 1.17473 0.49214 0.31699 0.47509 1.13285 0.85894 0.97618 1.02160 1.18897 0.99262 1.08194 0.48080 0.38556 0.42731 1.17440 0.81401 0.72921 0.49977 0.83909 0.86437 0.86087 0.03532 0.01824 -0.01545 1.17471 0.81379 0.79406 0.37860 0.83548 0.82921 0.76425 0.02806 0.03048 0.07975 1.17442 0.81391 0.72747 0.83445 0.85647 0.91306 0.85251 0.23925 0.16550 0.16038 1.17426 0.81427 0.72427 0.71697 0.92677 0.84423 0.93097 0.22786 0.13998 0.22117 1.17424 0.81426 0.72181 0.72467 0.91975 0.89859 0.89272 0.22064 0.18606 0.17307 1.17428 0.81427 0.72588 0.70503 0.88664 0.92233 0.88848 0.18067 0.23543 0.16642 1.17444 0.81390 0.74800 0.57891 0.80833 0.92775 0.83857 0.03033 -0.04353 0.16637 1.17439 0.81402 0.75810 0.53271 0.90874 0.91486 0.78711 0.12188 0.03049 0.17819 1.17439 0.81404 0.75548 0.54212 0.87069 0.95943 0.78307 0.00660 0.19318 0.16140 1.17447 0.81404 0.76346 0.38799 0.87539 0.91424 0.76845 -0.07374 -0.20611 0.12849 1.17440 0.81405 0.75354 0.55466 0.87690 0.93996 0.79331 0.05021 0.18826 0.20152 1.17440 0.81406 0.75389 0.55112 0.89208 0.92022 0.79543 0.17905 0.07490 0.22333 1.17419 0.81433 0.72347 0.73388 0.88776 0.93138 0.91627 0.16841 0.23696 0.21225 0.50469 0.19331 0.50157 0.19143 0.50740 0.23774 0.50930 0.25643 0.51026 0.27709 0.50997 0.27016 0.51179 0.28953 0.50666 0.23383 0.51088 0.27745 0.50977 0.27199 0.50869 0.24588 0.50781 0.21749 0.50678 0.20582 0.51398 0.24203 0.51441 0.24086 0.50548 0.25128 0.51007 0.26057 0.50822 0.25774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O 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 0.883752 -0.200379 -0.531802 -0.546770 0.180171 0.271604 -0.737416 -0.720757 -0.725815 -0.699416 -0.043070 -0.220472 -0.260387 0.453313 -0.346816 -0.378488 -0.798887 0.302008 0.306999 0.254857 0.234267 0.212651 0.219868 0.198679 0.259512 0.211669 0.218234 0.245423 0.274708 0.287406 0.243985 0.244722 0.243240 0.229363 0.234041 0.00000 5.54595805e-01 -4.77821379e-01 1.34719000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4096 -1.2145 3.4242 3.8971 -84.2814 -111.0307 -127.9113 -3.2215 5.9291 10.0507 23.4597 -3.2896 -20.1702 -3.2215 5.9291 10.0507 52.8808 -289.5492 102.2361 6.9377 -74.6947 45.1740 11.3568 -112.8770 61.9524 2.3687 -4728.8640 -1625.8863 -1089.9201 14.1080 -87.0549 -27.5833 375.1955 -225.7347 299.8376 -1028.7403 -1032.2041 -488.5509 101.2675 -50.6500 -12.2205 0 -1128.733789 4.584E-9 6.078E-6 17.4417407,-2.4457081,-14.9960327,-2.3951309,4.4081514,7.4724222 C01 [X(C13H18O3S1)] 0.5545958 -0.4778214 1.34719 @ 0.000021952 -0.000015519 0.000012265 0.000001464 -0.000000563 0.000006713 0.000007449 0.000006875 -0.000011229 -0.000002471 -0.000006663 0.000000719 -0.000012819 0.000016288 0.000003969 0.000002104 0.000006275 -0.000009424 -0.000003632 0.000003740 -0.000001209 0.000003506 -0.000009228 -0.000005056 0.000004089 -0.000004986 0.000004429 0.000004097 0.000004022 -0.000006323 -0.000020244 0.000003044 -0.000014505 -0.000003665 -0.000001240 0.000007079 0.000005953 -0.000002117 0.000000122 0.000002376 -0.000008068 -0.000002177 0.000001370 -0.000000955 0.000004864 -0.000003058 0.000002130 0.000002686 0.000004659 0.000006863 -0.000003814 0.000003631 -0.000003540 -0.000008679 0.000000534 0.000000244 -0.000002526 -0.000001506 -0.000002060 0.000003672 -0.000002686 0.000004839 0.000006420 -0.000003235 0.000001731 0.000006155 -0.000000701 0.000002160 -0.000006728 0.000000118 0.000000737 -0.000003496 0.000002263 -0.000001988 -0.000003997 -0.000001210 0.000006167 -0.000001419 -0.000001243 0.000003555 0.000002031 -0.000001897 0.000006696 0.000001580 0.000000402 -0.000002031 0.000001145 0.000002885 -0.000002569 -0.000004992 -0.000001259 -0.000001654 0.000004680 0.000001774 -0.000001574 -0.000004981 -0.000004709 -0.000008443 0.000010055 0.000000174 -0.000000179 0.000003765 -0.000006464 -0.000001992 0.000008206 236.20229999999987 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000264831 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20229999999987 0 1 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8888.inp" -scrdir="/scratch/" chk=000264831-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264831 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000057 0.110271 0.029227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.6966176305 214 492 214 68 68 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.550367 0.000000 1.634262 4.917075 0.000000 1.636465 3.982791 2.853890 0.000000 3.823820 2.449649 5.102939 3.525804 0.000000 2.911318 1.266199 4.212477 3.233589 1.547805 0.000000 1.998140 2.391364 2.890218 2.939555 2.669533 1.517312 0.000000 4.232658 2.955535 5.721318 3.443721 1.560502 2.503086 3.713710 0.000000 3.875782 3.769782 4.811150 3.422053 1.547564 2.591705 2.957031 2.538028 0.000000 5.214236 2.957837 6.406860 5.077894 1.559865 2.494019 3.692542 2.544608 2.548866 0.000000 1.884763 3.579043 2.850511 2.855781 4.818652 3.605087 3.092589 4.926898 5.350268 6.059796 0.000000 2.838568 3.511576 4.106367 3.141632 4.846594 3.812954 3.846357 4.544064 5.627509 6.043062 1.403699 0.000000 2.823847 4.495162 3.092433 4.084350 5.977611 4.620443 3.856526 6.250161 6.465374 7.107836 1.403225 2.474981 0.000000 4.681306 5.172530 5.399362 5.416299 7.041692 5.766946 5.587631 6.875035 7.892514 8.045104 2.797018 2.467778 2.467657 0.000000 4.146653 4.389529 5.225336 4.524945 6.059795 4.965688 5.057850 5.676301 6.969565 7.111698 2.406658 1.410873 2.835919 1.421110 0.000000 4.138519 5.202644 4.484169 5.217399 6.988750 5.604281 5.067568 7.101982 7.656027 8.027528 2.408076 2.837012 1.412709 1.420145 2.445427 0.000000 6.198386 6.402227 6.862461 6.879283 8.397786 7.134067 7.042846 8.144167 9.336007 9.306639 4.314375 3.854652 3.857901 1.517475 2.550904 2.554228 0.000000 2.453506 3.321432 2.891847 3.213609 2.865888 2.236775 1.098707 4.094627 2.584721 3.825797 3.945352 4.790503 4.636565 6.564522 6.057091 5.939626 8.040863 0.000000 2.465319 2.569730 3.045050 3.762198 3.564051 2.182471 1.100028 4.601346 3.994147 4.339166 3.036355 3.941895 3.429094 5.224891 4.949260 4.558510 6.615662 1.835454 0.000000 3.654644 3.337113 5.148522 2.569367 2.205582 2.800907 3.679139 1.104434 2.762387 3.513835 4.376657 3.976632 5.758030 6.413975 5.184388 6.635582 7.720557 4.066058 4.613820 0.000000 4.637066 2.635639 6.215340 4.029644 2.204005 2.693854 4.081802 1.103813 3.504045 2.796976 4.921438 4.313573 6.204388 6.472667 5.244297 6.868174 7.621764 4.681070 4.782329 1.800430 0.000000 5.184105 3.958235 6.599582 4.225229 2.190770 3.468611 4.645985 1.105297 2.787645 2.758673 5.989813 5.577395 7.327815 7.927630 6.686573 8.188680 9.168485 4.858308 5.579150 1.793489 1.795101 0.000000 4.858775 4.603071 5.791232 4.148853 2.176146 3.530547 4.055926 2.740265 1.105136 2.797371 6.312066 6.458671 7.487104 8.800891 7.786960 8.650958 10.220437 3.664932 5.088208 3.052492 3.766071 2.530002 0.000000 4.172027 4.114486 4.815126 4.079663 2.216867 2.912656 2.935964 3.522021 1.106879 2.789480 5.734305 6.219231 6.682390 8.328740 7.548391 7.931832 9.787681 2.255478 3.835463 3.809507 4.382625 3.789402 1.779263 0.000000 3.200570 4.059637 4.068204 2.536811 2.204767 2.859561 2.868218 2.803668 1.105135 3.522652 4.821852 5.168805 5.955782 7.473522 6.563924 7.194528 8.949899 2.484348 3.960422 2.571522 3.808370 3.174916 1.783298 1.804580 0.000000 5.424803 3.334578 6.401727 5.542048 2.219049 2.791792 3.652039 3.523533 2.805630 1.106167 6.372541 6.566661 7.272478 8.432115 7.642297 8.251554 9.714628 3.604091 4.158047 4.385618 3.821185 3.779283 3.166975 2.590691 3.823330 0.000000 5.999511 3.966120 7.188114 5.619930 2.189633 3.462617 4.624402 2.768044 2.786402 1.105307 6.942175 6.845350 8.063714 8.955617 7.934878 8.996788 10.210765 4.627304 5.363708 3.774255 3.135711 2.520890 2.579075 3.113893 3.808290 1.789459 0.000000 5.572657 2.649732 6.873864 5.520626 2.204851 2.695521 4.074264 2.790142 3.512820 1.103398 6.084953 5.904739 7.095160 7.735472 6.805170 7.850348 8.884351 4.454233 4.540330 3.815308 2.588291 3.108750 3.804491 3.811251 4.376545 1.793025 1.796090 0.000000 2.953725 3.316764 4.438374 2.707311 4.239612 3.509123 3.848437 3.667418 5.044633 5.483233 2.176822 1.094301 3.458308 3.467032 2.193443 3.931006 4.742746 4.727932 4.213727 3.030327 3.456158 4.639826 5.753479 5.786396 4.603283 6.147340 6.166246 5.378271 0.000000 2.925677 4.990983 2.615489 4.387751 6.286830 4.932449 3.870682 6.769486 6.577456 7.399314 2.175028 3.457586 1.095087 3.468551 3.930386 2.197362 4.749506 4.452990 3.341774 6.296103 6.850216 7.825105 7.635933 6.633864 6.046128 7.419492 8.367410 7.497815 4.347148 0.000000 5.006593 4.817776 6.202309 5.123373 6.434942 5.499339 5.833242 5.820738 7.449680 7.409539 3.402644 2.168220 3.931866 2.180924 1.095947 3.439407 2.753238 6.845792 5.807207 5.362696 5.249793 6.748509 8.167705 8.126842 7.094610 8.052311 8.152855 7.004020 2.521258 5.026281 0.000000 4.994022 6.092097 5.065882 6.182438 7.936119 6.501578 5.850025 8.141260 8.565001 8.921600 3.404043 3.932789 2.170374 2.180079 3.439498 1.095795 2.759239 6.661715 5.210460 7.697397 7.908692 9.234492 9.590104 8.753245 8.109001 9.061379 9.923515 8.737317 5.026728 2.526960 4.346447 0.000000 6.653072 7.203865 7.259316 7.182715 9.036500 7.851582 7.731970 8.663804 9.898531 10.044078 4.810242 4.289134 4.400978 2.172604 2.999213 3.153469 1.107068 8.691004 7.393603 8.130379 8.183521 9.651668 10.746136 10.410339 9.419651 10.507887 10.900995 9.666829 5.104763 5.268593 3.049189 3.312537 0.000000 6.690708 6.911142 7.168554 7.565875 9.011498 7.651349 7.432335 8.910501 9.928595 9.861282 4.836442 4.635089 4.089252 2.180742 3.453871 2.686147 1.103161 8.404541 6.861146 8.532989 8.404259 9.965204 10.867666 10.279529 9.566367 10.166732 10.820609 9.435334 5.604842 4.804421 3.793075 2.453055 1.781887 0.000000 6.693801 6.339307 7.544130 7.268356 8.417589 7.214879 7.343855 8.070217 9.495906 9.202251 4.833011 4.136359 4.587948 2.178893 2.760022 3.391532 1.104236 8.394786 6.944864 7.745671 7.417549 9.056471 10.329849 9.993992 9.206957 9.667164 10.076355 8.665543 4.873787 5.542168 2.595540 3.695204 1.779581 1.787175 0.000000 C13H18O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,8,9,10,15,16,12,13,7,14,11,6,5,2,3,4,1/E:(2,3,4)(5,6)(7,8)(15,16)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:35SO1O1O1CC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s2s5;s1s6;s5;s5;s5;s1;s11;s11;;s12s14;s13s14;s14;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7287094 0.2483858 0.2141979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 50496 LenC2= 9078 LenP2D= 28777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.44D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1128.00947224590 -1128.13887702470 -0.129404778809 -1128.20994378612 -0.071066761414 -1125.94273102539 2.267212760732 -1128.46514843770 -2.522417412316 -1127.58648962744 0.878658810261 -1128.59528958772 -1.008799960274 -1128.68219317901 -0.086903591294 -1128.72758523029 -0.045392051284 -1128.73251704447 -0.004931814178 -1128.73368151108 -0.001164466606 -1128.73373225319 -0.000050742110 -1128.73374891119 -0.000016658003 -1128.73369140016 0.000057511035 -1128.73368824288 0.000003157280 -1128.73369207599 -0.000003833115 -1128.73369193914 0.000000136851 -1128.73369210965 -0.000000170515 -1128.73369214004 -0.000000030390 -1128.73369214103 -0.000000000986 -1128.73369214112 -0.000000000088 -1128.73369214114 -0.000000000026 -1128.73369214 22 1.124019263658e+03 -5.393600577292e+03 1.768151003862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 939524096 MDV= 674738650 LenX= 674738650 LenY= 674692413 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605944. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 3.96D+02 7.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 2.42D+02 2.36D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 9.12D-01 1.28D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 3.68D-04 1.57D-03. 67 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 3.49D-08 1.23D-05. 8 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 2.04D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 8.53D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.976 9.031 169.517 8.870 -13.653 133.969 360.472 7.927 383.198 41.815 -41.437 296.301 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442S Mon Mar 5 23:25:45 2018 -88.29413 -18.77266 -18.76646 -18.76612 -10.00593 -9.96264 -9.95547 -9.94396 -9.93906 -9.93879 -9.93083 -9.93074 -9.92979 -9.90969 -9.89119 -9.88742 -9.88385 -7.88619 -5.90615 -5.90413 -5.90318 -0.97118 -0.96513 -0.87920 -0.81149 -0.75129 -0.73885 -0.71259 -0.70489 -0.66017 -0.62221 -0.61865 -0.60895 -0.57849 -0.56058 -0.54074 -0.49498 -0.46871 -0.44647 -0.44480 -0.44092 -0.42799 -0.41730 -0.40522 -0.40363 -0.39593 -0.39355 -0.39083 -0.38206 -0.37152 -0.36346 -0.35904 -0.34294 -0.33958 -0.33832 -0.32597 -0.32477 -0.32196 -0.31775 -0.29271 -0.28976 -0.25477 -0.25377 -0.24988 -0.24337 -0.24051 -0.23613 -0.21436 -0.12101 -0.08074 -0.06417 -0.04993 -0.01370 -0.00568 0.01215 0.07148 0.07322 0.08311 0.09704 0.09926 0.10736 0.11504 0.11808 0.12209 0.12425 0.12971 0.13195 0.13952 0.14660 0.15612 0.15753 0.16655 0.16966 0.17190 0.17767 0.18172 0.18469 0.20128 0.20792 0.21199 0.21501 0.23186 0.23832 0.24209 0.25169 0.25272 0.26889 0.28719 0.28854 0.29236 0.29844 0.30291 0.31130 0.31796 0.32070 0.33180 0.33931 0.35042 0.35234 0.36381 0.36982 0.37452 0.38054 0.38560 0.38872 0.39603 0.40646 0.40851 0.41224 0.41501 0.43069 0.43841 0.45061 0.47931 0.48351 0.48530 0.50069 0.50445 0.52349 0.56178 0.57553 0.59138 0.60050 0.60663 0.60881 0.64047 0.64557 0.66567 0.68712 0.71660 0.72597 0.73255 0.75028 0.77152 0.78743 0.80645 0.82545 0.83254 0.86992 0.87601 0.89472 0.89843 0.92487 0.94070 0.96154 0.96861 0.98585 0.99246 0.99880 1.02789 1.03708 1.05548 1.06160 1.06704 1.07989 1.09379 1.12882 1.14356 1.16055 1.16799 1.17238 1.19326 1.21765 1.22630 1.25547 1.26554 1.28228 1.33890 1.36340 1.43136 1.44720 1.53530 1.73636 5.07697 5.13844 5.16053 7.40382 22.27234 22.40435 22.50607 22.54965 22.56854 22.58003 22.60097 22.63462 22.63580 22.65476 22.67151 22.68238 22.75908 41.42633 41.44277 41.55564 191.64832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O 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 0.884062 -0.200418 -0.531866 -0.546901 0.180165 0.271683 -0.737347 -0.720759 -0.725809 -0.699340 -0.043000 -0.220602 -0.260383 0.453341 -0.346841 -0.378482 -0.798926 0.301940 0.306931 0.254871 0.234263 0.212653 0.219887 0.198671 0.259483 0.211652 0.218220 0.245398 0.274688 0.287403 0.244023 0.244692 0.243242 0.229365 0.234042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O C C C C C C C C C C C C C 0.884062 -0.200418 -0.531866 -0.546901 0.180165 0.271683 -0.128476 -0.018972 -0.047768 -0.024070 -0.043000 0.054086 0.027020 0.453341 -0.102818 -0.133790 -0.092278 0.00000 -6.86418135e-01 -1.18326606e+00 -6.93104255e-01 2.28976268e+02 9.03125670e+00 1.69516944e+02 8.87028013e+00 -1.36531131e+01 1.33968751e+02 -16.5351 -8.4509 -4.8927 -0.0007 -0.0006 0.0018 16.4948 29.7754 31.1465 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0942 29.6092 30.8737 40.0334 50.5830 80.0688 102.6665 129.3147 148.1055 194.8479 197.5676 221.3089 233.5116 258.0015 274.3860 282.3742 298.0207 304.1748 335.9068 343.6800 364.3403 372.3290 384.6873 388.0570 405.8425 448.1869 463.0860 515.6203 546.1683 585.2209 620.9018 656.0012 704.8873 748.8706 774.8316 789.7571 827.1127 833.6021 846.9728 901.8211 924.1212 931.6709 939.0953 957.1053 960.9009 980.3624 989.4700 993.7698 1017.5237 1025.0052 1047.2617 1049.8944 1051.8681 1118.7850 1146.2763 1183.6763 1184.9455 1203.1081 1218.0577 1231.2427 1265.0594 1295.5990 1368.4634 1374.5903 1381.7258 1390.8634 1400.2920 1400.8450 1404.0170 1456.5105 1469.6280 1470.7890 1472.2165 1472.5439 1474.8377 1481.6049 1491.6790 1504.2483 1569.7570 1594.4795 1595.6390 2970.4757 2978.3648 2982.3245 2982.4290 3064.4399 3065.4967 3068.1576 3073.6284 3077.7238 3084.0504 3093.7909 3094.1360 3097.3095 3136.8876 3138.3233 3159.4294 3167.3804 3169.1061 4.4561 2.0234 1.3430 3.2364 5.0184 4.2337 7.3646 5.4988 5.9469 1.7351 2.4881 7.5974 2.5701 1.1996 2.1989 4.7856 4.0601 1.1112 2.4533 3.6690 2.5981 2.7208 3.9052 8.9263 2.8480 2.4309 4.4648 3.9779 4.1009 5.6925 6.9544 3.3820 3.2739 5.6524 5.5279 8.6116 1.3777 2.5314 1.2471 2.2041 3.6354 2.4701 1.5831 1.2243 1.3065 1.4063 1.8156 2.7864 1.4116 1.4687 1.6414 1.7182 1.9581 1.2806 1.6797 1.2934 1.4534 1.6228 3.0075 3.0728 3.0130 1.2670 1.1734 1.1886 5.4313 3.0291 1.1905 1.2448 1.1658 1.0486 1.0549 1.1174 2.0415 1.0848 1.0790 1.0559 1.0479 1.0694 8.6729 6.1173 6.7765 1.0362 1.0347 1.0354 1.0378 1.0954 1.0978 1.0565 1.0991 1.1006 1.0998 1.1011 1.0998 1.1003 1.0888 1.0893 1.0963 1.0963 1.1118 0.0006 0.0010 0.0008 0.0031 0.0076 0.0160 0.0457 0.0542 0.0769 0.0388 0.0572 0.2192 0.0826 0.0470 0.0975 0.2248 0.2125 0.0606 0.1631 0.2553 0.2032 0.2222 0.3405 0.7920 0.2764 0.2877 0.5641 0.6231 0.7207 1.1487 1.5796 0.8575 0.9584 1.8676 1.9553 3.1646 0.5553 1.0364 0.5271 1.0561 1.8292 1.2633 0.8226 0.6608 0.7107 0.7964 1.0473 1.6213 0.8611 0.9092 1.0607 1.1159 1.2765 0.9444 1.3004 1.0677 1.2024 1.3840 2.6290 2.7446 2.8410 1.2531 1.2947 1.3232 6.1094 3.4525 1.3753 1.4392 1.3540 1.3107 1.3424 1.4242 2.6070 1.3859 1.3828 1.3656 1.3738 1.4257 12.5916 9.1632 10.1654 5.3868 5.4078 5.4261 5.4386 6.0606 6.0783 5.8597 6.1178 6.1424 6.1630 6.2097 6.2035 6.2192 6.3127 6.3210 6.4475 6.4801 6.5790 1.4634 0.5444 0.5989 0.9324 2.1961 4.4762 3.3691 0.6581 0.5476 0.0103 0.7864 15.0970 2.2347 1.4906 4.7844 7.0429 0.3083 1.1312 0.6717 1.3516 1.1260 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