Gaussian 09 GINC-KIMIK2068 CBGUSER 000186856 EM64L-G09RevD.01 13-Oct-2017 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 199.56949999999995 0 1 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27462.inp" -scrdir="/scratch/" chk=000186856.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 000186856 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 7 13 14 13 5 6 15 16 7 17 18 8 19 20 9 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.8192 1.3791 1.4524 1.2085 1.5346 1.5344 1.1092 1.1078 1.5249 1.11 1.1091 1.5346 1.1073 1.107 1.5295 1.1205 1.5352 1.1071 1.1073 1.5298 1.1111 1.1111 1.5271 1.1076 1.1076 1.5029 1.1168 1.1128 1.096 1.0956 1.096 1.0952 1.0942 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 30 30 31 2 2 3 2 2 2 33 33 34 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 3 11 11 33 34 35 34 35 35 117.0089 111.2984 109.9045 110.0382 109.8147 109.9364 105.698 111.8951 109.5441 109.7113 109.2502 110.4649 105.7878 111.2571 109.8963 110.029 109.799 109.8166 105.9034 108.0846 107.424 105.6161 112.6887 111.6247 111.015 111.4902 109.9907 109.9502 109.7959 109.7867 105.6632 112.7052 109.2822 110.1877 109.829 108.9547 105.6397 111.6774 109.8808 109.864 109.6983 109.6919 105.8625 112.0921 110.7016 110.3832 108.4725 110.1905 104.7328 111.6041 111.2037 111.6164 107.42 107.3373 107.4292 121.7025 108.1631 130.1336 110.2653 108.7698 102.7574 110.749 112.0273 111.9552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 3 11 33 34 35 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 3 -2.1709 177.536 48.1049 -73.519 167.6765 -176.6228 -55.3097 60.4032 61.4998 -177.187 -61.4742 -54.4996 66.8136 -177.4735 -179.7522 -57.9278 58.3105 -57.8227 64.0017 -179.76 58.0656 179.89 -63.8717 -67.5649 173.8836 48.1615 170.9524 52.401 -73.3212 54.9808 -63.5707 170.7071 179.9686 -57.9896 57.9666 58.0877 -179.8705 -63.9144 -57.9709 64.0709 -179.973 67.5874 -170.0045 -54.3505 -173.4755 -51.0674 64.5866 -47.4244 74.9836 -169.3623 -179.9922 58.0397 -58.0441 57.8535 -64.1145 179.8017 -57.8958 -179.8638 64.0524 68.5536 -52.7081 -168.2035 -53.5467 -174.8084 69.6962 -168.8147 69.9236 -45.5718 60.0471 179.9814 -60.0642 -177.8799 -57.9455 62.0088 -62.0001 57.9342 177.8886 146.7434 -33.5828 -90.7205 88.9533 23.392 -156.9342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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= 8515 NPrTT= 41397 LenC2= 7185 LenP2D= 22530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.40D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00300 0.00304 0.00310 0.00311 0.00326 0.00407 0.00437 0.00456 0.00610 0.01967 0.03170 0.03387 0.03415 0.03445 0.03483 0.03514 0.03643 0.04044 0.04611 0.04771 0.04779 0.04797 0.04812 0.04828 0.04886 0.05279 0.05461 0.05482 0.05564 0.08290 0.08393 0.08397 0.08424 0.08695 0.08748 0.09644 0.10157 0.10292 0.10595 0.12174 0.12250 0.12258 0.12280 0.12578 0.12620 0.13192 0.14562 0.15978 0.16000 0.16012 0.16021 0.16059 0.16511 0.18355 0.21847 0.21904 0.21910 0.22057 0.22660 0.22973 0.23714 0.24375 0.24642 0.26557 0.26878 0.28961 0.29001 0.29019 0.29324 0.29654 0.29902 0.31429 0.31473 0.31970 0.32208 0.32429 0.32474 0.32616 0.32659 0.32741 0.32843 0.32851 0.32857 0.32879 0.32892 0.32914 0.32928 0.33365 0.34045 0.34128 0.34152 0.34251 0.34311 0.34410 0.35025 0.38833 0.48228 0.93858 RFO step: Lambda=-3.05060876D-08. 1 2 3 0.00106604 0.00000163 0.00000000 0.00000155 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.65866 2.63807 2.80399 2.36998 2.91641 2.92032 2.09175 2.09713 2.89457 2.10143 2.09412 2.92001 2.09819 2.09861 2.90097 2.08082 2.92129 2.09793 2.09751 2.90905 2.09522 2.09007 2.91790 2.09634 2.09624 2.87327 2.09078 2.09016 2.09088 2.08939 2.09101 2.08441 2.08415 2.07635 2.02120 1.96406 1.90486 1.90802 1.91344 1.90994 1.86063 2.00790 1.90118 1.92150 1.85930 1.90659 1.86087 1.97394 1.90668 1.91244 1.90551 1.90630 1.85519 1.89331 1.88059 1.79313 1.98536 1.95246 1.94659 1.97734 1.90866 1.90743 1.90589 1.90646 1.85401 2.00891 1.86447 1.90032 1.90758 1.90464 1.87316 1.97167 1.90542 1.90487 1.91192 1.91165 1.85463 1.97483 1.92526 1.93247 1.89190 1.88300 1.85156 1.93656 1.94706 1.93690 1.88152 1.87761 1.88141 2.14220 1.92736 2.21362 1.92482 1.92419 1.82800 1.90500 1.94048 1.94060 -0.01441 3.12903 1.07268 -1.03222 -3.12127 -3.09416 -1.00870 1.02599 1.06078 -3.13694 -1.10226 -0.96814 1.11733 -3.13117 -3.13274 -1.00669 1.01922 -1.00936 1.11669 -3.14060 1.02551 -3.13163 -1.10572 -1.11743 3.07338 0.84818 3.05723 0.96486 -1.26034 1.05346 -1.03892 3.01907 3.14015 -1.01275 1.01004 1.01344 -3.13946 -1.11667 -1.00837 1.12192 -3.13848 1.07641 -3.08571 -1.06797 -3.10723 -0.98615 1.03158 -0.87900 1.24207 -3.02337 -3.13905 1.01232 -1.00798 1.01230 -1.11952 -3.13981 -1.00840 -3.14021 1.12268 1.17918 -0.94343 -2.98762 -0.91835 -3.04097 1.19803 -2.96193 1.19863 -0.84556 1.04155 3.13981 -1.04502 -3.11347 -1.01521 1.08315 -1.08572 1.01255 3.11091 3.11135 -0.02830 -1.03057 2.11296 0.96730 -2.17235 -0.00001 -0.00006 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00012 0.00015 0.00010 -0.00004 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00013 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00012 0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00007 -0.00001 0.00007 -0.00004 0.00001 -0.00001 -0.00002 0.00017 -0.00009 0.00003 -0.00011 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00011 0.00010 0.00008 -0.00014 -0.00001 -0.00011 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00005 -0.00009 0.00000 0.00010 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00016 -0.00012 -0.00002 0.00008 0.00021 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00009 -0.00009 -0.00001 -0.00010 -0.00016 0.00007 0.00015 0.00005 -0.00004 -0.00026 -0.00228 -0.00229 -0.00220 0.00007 -0.00003 -0.00007 0.00002 -0.00008 -0.00012 0.00003 -0.00007 -0.00011 -0.00019 -0.00017 -0.00016 -0.00010 -0.00008 -0.00007 -0.00012 -0.00010 -0.00010 0.00034 0.00022 0.00050 0.00042 0.00030 0.00058 0.00050 0.00038 0.00065 0.00005 0.00004 0.00003 0.00004 0.00003 0.00001 0.00004 0.00003 0.00001 0.00000 -0.00014 -0.00002 0.00013 -0.00002 0.00011 -0.00010 -0.00024 -0.00012 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00074 0.00084 0.00088 0.00086 0.00095 0.00100 0.00079 0.00088 0.00093 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00038 -0.00062 -0.00059 -0.00082 -0.00040 -0.00063 -0.00019 -0.00011 0.00012 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00000 0.00001 0.00006 -0.00005 0.00001 -0.00003 -0.00001 0.00007 -0.00004 0.00006 -0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00003 0.00001 -0.00006 0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00003 -0.00007 0.00009 0.00002 0.00002 -0.00001 0.00001 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0.00070 0.00056 0.00083 0.00079 0.00065 0.00092 -0.00022 -0.00019 -0.00023 -0.00020 -0.00017 -0.00020 -0.00020 -0.00018 -0.00021 -0.00005 -0.00033 -0.00019 0.00004 -0.00024 -0.00010 -0.00022 -0.00051 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00036 0.00030 0.00053 0.00060 0.00054 0.00077 0.00050 0.00044 0.00067 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00074 0.00050 0.00072 0.00048 0.00072 0.00048 3.65841 2.63785 2.80427 2.37006 2.91637 2.92034 2.09175 2.09713 2.89457 2.10144 2.09413 2.92003 2.09818 2.09860 2.90104 2.08083 2.92128 2.09793 2.09750 2.90920 2.09521 2.09004 2.91793 2.09633 2.09624 2.87323 2.09079 2.09014 2.09087 2.08938 2.09100 2.08436 2.08413 2.07633 2.02125 1.96406 1.90493 1.90804 1.91340 1.90994 1.86058 2.00807 1.90117 1.92149 1.85924 1.90651 1.86085 1.97392 1.90667 1.91246 1.90551 1.90631 1.85519 1.89337 1.88074 1.79325 1.98524 1.95239 1.94652 1.97739 1.90864 1.90742 1.90589 1.90644 1.85400 2.00887 1.86440 1.90040 1.90742 1.90472 1.87328 1.97167 1.90544 1.90488 1.91191 1.91163 1.85463 1.97474 1.92523 1.93242 1.89201 1.88322 1.85142 1.93654 1.94707 1.93689 1.88152 1.87762 1.88141 2.14220 1.92751 2.21348 1.92486 1.92395 1.82791 1.90506 1.94070 1.94059 -0.01421 3.12901 1.06806 -1.03679 -3.12567 -3.09452 -1.00903 1.02562 1.06043 -3.13727 -1.10262 -0.96848 1.11701 -3.13153 -3.13290 -1.00686 1.01904 -1.00947 1.11657 -3.14071 1.02533 -3.13182 -1.10592 -1.11669 3.07398 0.84906 3.05793 0.96542 -1.25951 1.05425 -1.03827 3.01999 3.13994 -1.01294 1.00981 1.01325 -3.13963 -1.11688 -1.00857 1.12174 -3.13869 1.07636 -3.08604 -1.06816 -3.10718 -0.98639 1.03149 -0.87922 1.24157 -3.02374 -3.13905 1.01232 -1.00799 1.01229 -1.11952 -3.13983 -1.00838 -3.14020 1.12268 1.17955 -0.94313 -2.98709 -0.91775 -3.04042 1.19880 -2.96143 1.19908 -0.84489 1.04152 3.13979 -1.04504 -3.11348 -1.01521 1.08315 -1.08575 1.01252 3.11087 3.11209 -0.02780 -1.02985 2.11345 0.96801 -2.17187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.006145 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499889e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 7 13 14 13 5 6 15 16 7 17 18 8 19 20 9 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.9361 1.396 1.4838 1.2541 1.5433 1.5454 1.1069 1.1098 1.5317 1.112 1.1082 1.5452 1.1103 1.1105 1.5351 1.1011 1.5459 1.1102 1.11 1.5394 1.1087 1.106 1.5441 1.1093 1.1093 1.5205 1.1064 1.1061 1.1064 1.1057 1.1065 1.103 1.1029 1.0988 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 1 1 1 5 5 9 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 30 30 31 2 2 3 2 2 2 33 33 34 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 5 9 21 9 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 3 11 11 33 34 35 34 35 35 115.8062 112.5326 109.1402 109.3217 109.6321 109.4316 106.6061 115.0443 108.9297 110.0939 106.5301 109.2393 106.6198 113.0984 109.2447 109.575 109.1775 109.2228 106.2948 108.4785 107.7501 102.739 113.7529 111.8676 111.5313 113.2932 109.3583 109.2874 109.1993 109.2319 106.2272 115.1022 106.8262 108.8803 109.2966 109.1276 107.3242 112.9684 109.1725 109.1407 109.5449 109.5293 106.2626 113.1496 110.3092 110.7224 108.3976 107.888 106.0868 110.9565 111.5585 110.9763 107.8029 107.579 107.7967 122.7393 110.4296 126.831 110.2841 110.2477 104.7366 109.1484 111.1812 111.1881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 13 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 28 28 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 3 11 33 34 35 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 1 9 21 1 9 21 1 9 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 30 31 32 30 31 32 30 31 32 2 3 2 3 2 -0.8257 179.2801 61.4599 -59.142 -178.8358 -177.2826 -57.7942 58.7849 60.7779 -179.7337 -63.1546 -55.4701 64.0183 -179.4026 -179.4926 -57.6789 58.3968 -57.8323 63.9814 -179.9429 58.7574 -179.4289 -63.3532 -64.0241 176.0917 48.5974 175.1665 55.2823 -72.2119 60.3585 -59.5257 172.9801 179.9174 -58.0263 57.8708 58.0659 -179.8777 -63.9807 -57.7751 64.2812 -179.8217 61.6736 -176.7979 -61.19 -178.031 -56.5025 59.1054 -50.3628 71.1656 -173.2264 -179.8544 58.0014 -57.7529 58.0006 -64.1436 -179.8979 -57.7768 -179.921 64.3246 67.5623 -54.0547 -171.1783 -52.6175 -174.2345 68.642 -169.7063 68.6767 -48.4469 59.6763 179.8978 -59.8751 -178.3886 -58.1671 62.0601 -62.2069 58.0146 178.2418 178.2674 -1.6213 -59.0473 121.064 55.422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.56949999999995 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.230589 0.000000 4.183404 2.261386 0.000000 3.197539 6.765456 4.904418 0.000000 2.712397 5.774700 4.228420 1.534580 0.000000 4.580495 8.087306 6.217244 1.534390 2.533736 0.000000 1.819160 4.448741 3.055952 2.534902 1.524947 3.893977 0.000000 5.499271 9.179581 7.160193 2.533095 3.897667 1.534560 5.067372 0.000000 2.704629 3.622668 2.973970 3.903246 2.542466 5.070772 1.529493 6.395359 0.000000 6.888365 10.506520 8.505100 3.900064 5.070994 2.537265 6.393479 1.535178 7.606429 0.000000 3.199555 2.335114 2.461808 5.072074 3.905240 6.390490 2.546770 7.598023 1.529825 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 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AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.981248 0.000000 4.431909 2.327101 0.000000 3.303088 6.873299 5.178859 0.000000 2.823916 5.903486 4.333325 1.543295 0.000000 4.698499 8.280638 6.465761 1.545369 2.568619 0.000000 1.936078 4.459599 3.172564 2.594106 1.531743 3.958617 0.000000 5.629766 9.370366 7.527245 2.578648 3.953236 1.545203 5.171909 0.000000 2.813757 3.774132 2.906951 3.963364 2.568488 5.133817 1.535130 6.493744 0.000000 7.037895 10.762889 8.851481 3.963104 5.150558 2.581966 6.509726 1.545879 7.714862 0.000000 3.259404 2.396342 2.484122 5.186351 3.960343 6.502307 2.594509 7.761624 1.539406 9.073600 0.000000 8.105497 11.899568 9.988254 5.154843 6.493083 3.960483 7.747963 2.576210 9.050201 1.544088 10.336474 0.000000 4.080604 1.396006 1.254137 5.584139 4.568905 6.944475 3.190400 8.083062 2.553809 9.438487 1.520468 10.618038 0.000000 6.099644 1.483808 2.734730 7.671557 6.865162 9.066343 5.484175 10.040878 4.992411 11.440053 3.773544 12.490639 2.440082 0.000000 2.835655 7.051979 5.624585 1.106905 2.174218 2.182393 2.851071 2.810187 4.292792 4.253737 5.366170 5.274298 5.867113 7.905022 0.000000 3.680180 6.626943 4.766989 1.109752 2.178683 2.181926 2.814766 2.815435 4.230940 4.257095 5.278877 5.281218 5.368149 7.231449 1.777333 0.000000 3.803932 6.001612 4.193295 2.175281 1.112027 2.788319 2.133566 4.233798 2.736429 5.259385 4.173756 6.665473 4.611957 6.866921 3.088541 2.529131 0.000000 2.978078 6.447054 5.132397 2.187443 1.108162 2.812853 2.166312 4.252060 2.811449 5.281396 4.261734 6.683171 5.165000 7.553992 2.534525 3.099845 1.780324 0.000000 4.797788 8.682492 7.029414 2.179923 2.792253 1.110315 4.246076 2.178904 5.261489 2.810199 6.694673 4.248024 7.354906 9.604372 2.537740 3.096599 3.107788 2.578838 0.000000 5.344623 8.347048 6.370032 2.184364 2.803200 1.110538 4.228110 2.179658 5.219013 2.808722 6.632023 4.248897 6.969795 9.063468 3.099135 2.537042 2.562227 3.143912 1.777084 0.000000 2.429211 4.098814 2.528095 2.800764 2.194339 4.247069 1.101122 5.272481 2.193138 6.684012 2.809059 7.810873 2.847913 4.883098 3.106874 2.571431 2.571944 3.095745 4.777564 4.453116 0.000000 5.861142 9.198801 7.258263 2.808659 4.247622 2.181146 5.291925 1.110176 6.668311 2.179678 7.831395 2.803281 7.943303 9.716332 3.132914 2.588823 4.434217 4.791084 3.095584 2.537026 5.159966 0.000000 5.369351 9.505315 7.843967 2.806236 4.240248 2.180062 5.307031 1.109954 6.701622 2.179935 7.885092 2.801946 8.284060 10.223988 2.581759 3.140744 4.769187 4.440187 2.533014 3.095352 5.443650 1.775720 0.000000 3.797167 4.037638 2.770811 4.177816 2.750549 5.163313 2.138065 6.576826 1.108742 7.692269 2.174197 9.075066 2.746064 5.085951 4.755310 4.349569 2.450465 3.099917 5.357390 5.009479 2.565557 6.696630 6.960080 0.000000 2.966815 4.555325 3.985743 4.266141 2.802531 5.273570 2.163039 6.694834 1.106018 7.818944 2.169988 9.204485 3.488415 5.884710 4.497235 4.779724 3.072184 2.590462 5.165531 5.421485 3.090327 7.040827 6.845403 1.784071 0.000000 7.481965 10.810599 8.778344 4.250634 5.269358 2.809404 6.674298 2.178704 7.769427 1.109333 9.164195 2.181952 9.453837 11.433991 4.786625 4.446237 5.141201 5.463592 3.134226 2.578999 6.813495 2.532949 3.093823 7.587639 7.917608 0.000000 7.102531 11.071370 9.267163 4.247935 5.261802 2.806938 6.684962 2.178254 7.796403 1.109283 9.208691 2.181713 9.740578 11.867294 4.444898 4.787836 5.430792 5.156858 2.578042 3.127695 7.029666 3.093386 2.534054 7.819257 7.742597 1.774921 0.000000 2.755083 2.637414 3.173236 5.330686 4.265844 6.730342 2.818621 7.890711 2.185447 9.265069 1.106391 10.456585 2.144244 4.037865 5.280224 5.467552 4.730652 4.489729 6.880472 7.031491 3.053348 7.989934 7.858546 3.094443 2.570031 9.483165 9.371551 0.000000 4.161310 2.601359 3.183413 6.099727 4.754462 7.321875 3.537198 8.657888 2.190457 9.903474 1.106063 11.223916 2.137362 4.016327 6.311846 6.265681 4.858961 4.896114 7.419085 7.387619 3.861009 8.784052 8.810722 2.579482 2.446783 9.949632 9.971587 1.767952 0.000000 7.966154 12.045888 10.267635 5.310523 6.707352 4.281533 7.876990 2.841757 9.236902 2.197844 10.467590 1.106448 10.810895 12.678297 5.196156 5.501042 7.050894 6.837357 4.468436 4.811940 7.967003 3.164508 2.614401 9.391345 9.349156 3.108129 2.547997 10.471334 11.379211 0.000000 9.084076 12.869231 10.921704 6.095651 7.347463 4.780530 8.673707 3.539967 9.912747 2.204842 11.250832 1.105656 11.563002 13.472524 6.264604 6.270829 7.442723 7.461865 4.936899 4.937432 8.783088 3.820138 3.818480 9.882570 10.015228 2.530925 2.529699 11.409300 12.099400 1.787391 0.000000 8.310139 11.807197 9.827909 5.314428 6.714843 4.284431 7.869661 2.843640 9.215626 2.198145 10.430016 1.106513 10.553618 12.273247 5.494915 5.206609 6.830344 7.074252 4.813707 4.473654 7.777725 2.617802 3.164660 9.199717 9.496929 2.547628 3.108147 10.573824 11.361544 1.785532 1.787374 0.000000 6.693839 2.133806 2.732542 7.894049 7.035848 9.191677 5.781156 10.208063 5.194135 11.536648 4.140572 12.623306 2.743670 1.103021 8.270088 7.420276 6.861060 7.754798 9.757746 9.054560 5.175437 9.854888 10.505410 5.048644 6.113483 11.424036 11.988445 4.651411 4.280164 12.903828 13.563934 12.379971 0.000000 5.901106 2.133245 2.711025 7.313474 6.713592 8.730425 5.362253 9.567628 5.184514 10.998717 4.122311 11.950345 2.726343 1.102884 7.503867 6.757903 6.775691 7.502437 9.356590 8.774112 4.593641 9.156440 9.717669 5.331458 6.156475 11.029403 11.498681 4.273921 4.615785 12.111258 12.958277 11.666076 1.797519 0.000000 6.786928 2.058735 3.799152 8.632859 7.809560 10.058943 6.376056 11.029230 5.813664 12.450392 4.452999 13.489849 3.316749 1.098757 8.792389 8.225526 7.866831 8.437441 10.560603 10.098913 5.834785 10.720735 11.158120 5.986088 6.613139 12.478882 12.855534 4.562216 4.536457 13.635800 14.485399 13.281232 1.816515 1.816476 0.000000 1.2314384 0.1588326 0.1512506 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= 180 180 180 180 180 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 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= 8515 NPrTT= 41397 LenC2= 7121 LenP2D= 22279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1041.04961673008 -1041.09082801422 -0.041211284139 -1041.31618502740 -0.225357013177 -1040.44581411827 0.870370909129 -1041.32655240426 -0.880738285992 -1041.42334165646 -0.096789252195 -1041.42577897541 -0.002437318950 -1041.42593816080 -0.000159185387 -1041.42595750249 -0.000019341692 -1041.42594241543 0.000015087057 -1041.42594229196 0.000000123472 -1041.42594250220 -0.000000210245 -1041.42594254509 -0.000000042889 -1041.42594257593 -0.000000030840 -1041.42594257642 -0.000000000489 -1041.42594257641 0.000000000010 -1041.42594258 16 1.037758531122e+03 -4.439225989512e+03 1.364616823439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.68014159e-01 -6.52491966e-02 -7.64237235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001286834 0.014502015 0.033966377 0.012293768 0.014427870 -0.001175572 -0.046467414 -0.052293017 0.000568295 -0.001986009 0.002804999 -0.001794208 -0.002941502 -0.002562468 0.000273405 0.001043085 -0.002772032 0.004969089 0.001990478 -0.015900303 -0.025792878 -0.001658189 0.002724651 -0.004696232 0.000568604 0.004334675 -0.004261947 -0.000885046 -0.000476992 0.000459717 0.004518270 0.014944383 0.001939893 -0.005841691 -0.000384281 -0.001797512 0.039029032 0.047003589 0.000349404 0.006476495 -0.000930050 -0.001971131 0.000127342 0.000849546 -0.001762011 0.000664475 -0.001210001 -0.001689509 0.001556123 -0.002300390 0.000772584 0.001879489 0.000115231 0.001203375 -0.000480275 0.001645531 0.000961426 0.000253530 -0.001673119 -0.001431785 -0.002426859 0.011736185 -0.004313217 0.000509175 -0.001743405 -0.001130547 -0.000400075 0.001746953 0.000895773 -0.000412227 -0.001863959 0.002231162 -0.002049732 -0.002986439 0.001906439 0.001083846 -0.000808821 -0.000682859 0.000557036 0.001193030 0.000650171 -0.003093599 -0.001941616 -0.004548004 -0.002463650 -0.007167244 0.001326676 -0.000332158 0.002977309 0.006078248 -0.006533722 0.000063230 -0.002962990 0.002199182 -0.006451600 0.000297491 -0.000975404 -0.005330486 -0.002247754 0.001408575 -0.006608284 0.003614412 0.004075879 -0.005664691 -0.000205781 0.052293017 0.010846044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1041.43926996726 -1041.43927793939 -0.000007972124 -1041.43927784820 0.000000091189 -1041.43927795639 -0.000000108190 -1041.43927796251 -0.000000006123 -1041.43927796329 -0.000000000776 -1041.43927796333 -0.000000000045 -1041.43927796333 -0.000000000002 -1041.43927796 8 1.037105825468e+03 -4.404608330681e+03 1.347729981896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.670993 -18.810666 -18.765820 -10.032861 -9.956092 -9.953248 -9.918224 -9.913178 -9.901295 -9.886707 -9.885752 -9.885260 -9.882993 -9.876550 -9.149821 -6.974716 -6.962502 -6.962229 -1.011909 -0.934042 -0.774563 -0.724260 -0.715896 -0.692393 -0.670401 -0.648012 -0.611848 -0.571856 -0.531299 -0.516007 -0.508386 -0.500721 -0.455833 -0.437939 -0.428482 -0.416374 -0.412280 -0.405043 -0.390709 -0.383892 -0.370157 -0.367673 -0.362548 -0.346990 -0.341945 -0.326748 -0.321947 -0.316087 -0.308787 -0.305533 -0.298962 -0.295417 -0.279672 -0.278123 -0.270650 -0.265379 -0.261301 -0.243286 -0.241747 -0.230932 -0.049799 -0.022782 0.039050 0.081750 0.089023 0.091372 0.095633 0.099025 0.110815 0.122092 0.131145 0.137360 0.137888 0.149254 0.155002 0.158296 0.161448 0.165043 0.166464 0.175198 0.179388 0.181345 0.184218 0.187172 0.192163 0.196813 0.205302 0.212670 0.219139 0.220911 0.229052 0.229162 0.240762 0.243921 0.249736 0.253695 0.265197 0.280369 0.281921 0.292835 0.305059 0.310853 0.313988 0.320205 0.326553 0.333568 0.348170 0.358176 0.365758 0.376192 0.388052 0.396159 0.408869 0.416209 0.427937 0.433665 0.449574 0.471201 0.478551 0.492462 0.497209 0.508969 0.510303 0.529693 0.536364 0.545283 0.569049 0.629228 0.657219 0.691615 0.710440 0.736576 0.749728 0.776627 0.794364 0.803703 0.828048 0.846654 0.850020 0.870875 0.882829 0.923467 0.938952 0.962757 0.969053 0.986788 1.000525 1.011039 1.024269 1.034449 1.042750 1.067792 1.081921 1.086057 1.094202 1.107849 1.117226 1.129488 1.150773 1.158373 1.174290 1.177429 1.194142 1.228827 1.264475 1.266152 1.294312 1.366482 1.414488 1.524151 1.642883 1.721928 5.925149 5.954163 5.969215 8.713521 22.385200 22.478689 22.502274 22.539762 22.585539 22.608520 22.636825 22.658317 22.665518 22.681749 22.691822 41.498965 41.541449 217.589230 137.017099 29.115933 29.117114 15.957763 15.959047 15.958520 15.955588 15.957239 15.957098 15.957839 15.958129 15.958944 15.958260 15.957726 21.398151 20.480662 20.496359 20.496929 2.490593 2.822488 1.795923 1.368827 1.893155 1.802112 1.729852 1.551612 1.531169 1.500965 1.537922 1.263623 1.258617 1.764552 1.322794 1.209932 0.990666 1.768123 1.093167 1.223321 1.204116 1.243776 1.243022 1.213403 1.223681 1.300745 1.200459 1.298826 1.381818 1.427763 1.452449 1.982292 1.369605 1.300527 1.102934 1.191166 1.026305 1.534962 2.285194 2.292900 2.291858 2.407301 2.245829 2.378393 1.999971 1.202573 1.088490 1.069227 1.021865 1.080678 1.135968 1.108791 1.160891 1.429359 1.521446 1.268918 1.245592 0.962381 1.204202 1.119340 1.096503 1.180682 1.092401 1.262264 1.037472 1.323924 1.275158 1.148098 1.957247 1.398502 1.382008 1.444177 1.344483 1.302253 1.460508 1.684697 1.486171 1.347479 1.473269 1.564685 1.472926 1.398389 1.331604 1.102057 1.998222 1.343363 1.736675 1.740927 1.395159 1.769853 1.801300 1.759841 2.012579 1.532352 1.829855 2.017589 2.219687 2.118990 2.131017 2.194945 1.754721 2.786766 2.647625 2.732580 1.877993 1.929080 1.821039 1.795248 2.255862 2.800112 2.598056 2.371242 2.453457 2.775390 2.791451 2.745717 2.639192 2.763068 2.847895 2.896052 2.774435 2.953534 2.922301 3.146390 3.130501 3.193205 3.115578 2.782408 2.742446 3.032955 2.760724 2.646699 2.796483 2.644731 2.746131 2.607229 2.835106 2.692205 2.703753 2.643657 2.729403 2.796837 2.617487 2.614263 2.589980 2.721346 2.742528 2.876402 2.833654 2.778057 2.813270 2.860146 5.048456 5.389937 16.526625 16.571223 16.514952 34.771010 57.405328 57.414098 57.390977 57.416544 57.413880 57.406310 57.397846 57.384371 57.375903 57.377126 57.372350 105.849971 105.840750 561.753073 1.037105825468D+03 PT2168.300S 2017-10-13T04:47:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.056449 -0.258064 -0.217497 -0.369827 -0.368526 -0.381859 -0.417848 -0.360938 -0.402981 -0.360252 -0.512061 -0.709881 0.250298 -0.513237 0.220299 0.199964 0.202336 0.225324 0.196306 0.192451 0.335594 0.193072 0.195450 0.212020 0.242479 0.195991 0.196804 0.257050 0.256333 0.213979 0.217694 0.213460 0.241527 0.237249 0.233740 0.00000 -9.95325 -9.91822 -9.91318 -9.90130 -9.88671 -9.88575 -9.88526 -9.88299 -9.87655 -9.14982 -6.97472 -6.96250 -6.96223 -1.01191 -0.93404 -0.77456 -0.72426 -0.71590 -0.69239 -0.67040 -0.64801 -0.61185 -0.57186 -0.53130 -0.51601 -0.50839 -0.50072 -0.45583 -0.43794 -0.42848 -0.41637 -0.41228 -0.40504 -0.39071 -0.38389 -0.37016 -0.36767 -0.36255 -0.34699 -0.34194 -0.32675 -0.32195 -0.31609 -0.30879 -0.30553 -0.29896 -0.29542 -0.27967 -0.27812 -0.27065 -0.26538 -0.26130 -0.24329 -0.24175 -0.23093 -0.04980 -0.02278 0.03905 0.08175 0.08902 0.09137 0.09563 0.09902 0.11082 0.12209 0.13114 0.13736 0.13789 0.14925 0.15500 0.15830 0.16145 0.16504 0.16646 0.17520 0.17939 0.18135 0.18422 0.18717 0.19216 0.19681 0.20530 0.21267 0.21914 0.22091 0.22905 0.22916 0.24076 0.24392 0.24974 0.25370 0.26520 0.28037 0.28192 0.29284 0.30506 0.31085 0.31399 0.32020 0.32655 0.33357 0.34817 0.35818 0.36576 0.37619 0.38805 0.39616 0.40887 0.41621 0.42794 0.43366 0.44957 0.47120 0.47855 0.49246 0.49721 0.50897 0.51030 0.52969 0.53636 0.54528 0.56905 0.62923 0.65722 0.69161 0.71044 0.73658 0.74973 0.77663 0.79436 0.80370 0.82805 0.84665 0.85002 0.87088 0.88283 0.92347 0.93895 0.96276 0.96905 0.98679 1.00052 1.01104 1.02427 1.03445 1.04275 1.06779 1.08192 1.08606 1.09420 1.10785 1.11723 1.12949 1.15077 1.15837 1.17429 1.17743 1.19414 1.22883 1.26447 1.26615 1.29431 1.36648 1.41449 1.52415 1.64288 1.72193 5.92515 5.95416 5.96922 8.71352 22.38520 22.47869 22.50227 22.53976 22.58554 22.60852 22.63682 22.65832 22.66552 22.68175 22.69182 41.49896 41.54145 217.58923 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 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0.71684 -0.22638 -0.02272 -0.18378 -0.09691 0.15838 0.04707 -0.03293 0.43029 0.63003 -0.11774 0.75808 -0.17385 0.26506 0.03733 -0.14239 -0.09767 0.45697 0.39543 0.21196 -0.04552 0.03746 0.07384 -0.21528 -0.15164 0.00897 0.07779 -0.14037 0.00681 0.40327 -0.03790 0.72616 -0.85149 0.47894 -0.80922 0.68260 -0.20665 0.01065 0.06993 -0.18363 -0.04117 0.02803 0.08763 -0.03629 -0.22046 0.18962 0.38627 0.46299 1.45197 -1.15477 -1.22787 -0.15206 0.35247 0.00810 -0.52707 0.39402 -0.00065 0.06286 -0.18279 0.07086 0.41261 0.21701 -0.45449 -0.11726 -0.11270 -0.04176 0.26324 0.02874 0.00188 -0.00032 0.00160 -0.01272 0.00065 -0.01884 -0.11734 0.00939 -0.01055 -0.00977 -0.00461 -0.01074 0.00944 0.00164 0.00041 0.04275 0.00715 -0.00268 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74382 1.22405 0.97395 1.01230 1.07522 0.93907 1.80210 1.79979 1.78570 0.22793 0.22828 0.22943 0.90810 0.87767 0.69763 0.99411 0.93837 0.66587 1.13242 0.85926 0.95305 0.89353 1.07196 1.09949 1.24073 0.25536 0.30366 0.45385 1.13253 0.85917 0.97530 0.85827 1.19735 1.15302 1.02743 0.39131 0.29656 0.36048 1.17429 0.81421 0.72270 0.62364 0.85498 0.89891 0.90451 0.04910 0.16035 0.16662 1.17430 0.81418 0.72457 0.61386 0.85487 0.91617 0.89069 0.02852 0.18488 0.14961 1.17431 0.81422 0.72373 0.61919 0.86102 0.90111 0.88974 0.05285 0.17566 0.15972 1.17459 0.81389 0.73175 0.74181 0.91174 0.92292 0.67408 0.07280 0.24221 0.07137 1.17432 0.81424 0.72479 0.61301 0.85967 0.89964 0.89082 0.04446 0.17483 0.16054 1.17428 0.81422 0.72385 0.62273 0.84724 0.92064 0.89817 0.03684 0.17875 0.15031 1.17431 0.81428 0.72448 0.60714 0.85548 0.90140 0.89187 0.05896 0.16813 0.16093 1.17422 0.81415 0.72391 0.66101 0.89130 0.85660 0.94453 0.11227 0.12198 0.21183 1.17426 0.81436 0.72496 0.68430 0.89030 0.90330 0.90510 0.18077 0.20866 0.21035 1.17470 0.81399 0.80869 0.25051 0.77931 0.91345 0.72625 0.05929 0.06047 0.15850 1.17437 0.81433 0.75151 0.67344 0.92382 0.72688 0.97850 0.18607 0.07719 0.20085 0.51131 0.26877 0.51310 0.29350 0.50918 0.29253 0.51083 0.26702 0.51362 0.29449 0.51377 0.29867 0.51133 0.17379 0.51350 0.29713 0.51337 0.29417 0.50773 0.27720 0.51075 0.25492 0.51422 0.29136 0.51420 0.29064 0.50145 0.22734 0.50652 0.23994 0.51089 0.27839 0.51142 0.27362 0.51092 0.27903 0.51006 0.24954 0.50977 0.24718 0.51294 0.25153 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.123381 -0.263306 -0.251414 -0.369302 -0.351642 -0.371560 -0.357164 -0.356316 -0.367017 -0.356986 -0.511808 -0.696357 0.254854 -0.506942 0.219911 0.193396 0.198281 0.222153 0.191890 0.187561 0.314883 0.189363 0.192458 0.215071 0.234330 0.194416 0.195161 0.271214 0.253539 0.210715 0.214960 0.210053 0.240399 0.243056 0.235531 0.00000 4.86589368e-01 -4.17995553e-02 -6.67818694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2368 -0.1062 -1.6974 2.1029 -81.3423 -92.5021 -98.4887 -4.4590 -0.1744 -5.1339 9.4354 -1.7244 -7.7110 -4.4590 -0.1744 -5.1339 135.2957 -28.9773 -53.2390 33.2011 -46.3625 -16.7110 12.5131 -12.1164 -15.8799 -12.3041 -7892.6348 -722.1818 -531.3290 -343.5191 -34.3635 -25.5993 -86.1847 -57.4845 -69.6460 -1397.6086 -1475.4094 -220.0695 -42.8372 -4.4521 -4.0075 0 -1041.439278 4.59E-9 1.598E-5 7.0149929,-1.2820555,-5.7329375,-3.3151418,-0.1296449,-3.8169452 C01 [X(C11H21Cl1O2)] 0.4865894 -0.0417996 -0.6678187 @ -0.000005973 -0.000003572 -0.000007537 -0.000102110 0.000017279 0.000013171 0.000018092 0.000037729 0.000011868 0.000006906 0.000008441 -0.000006896 0.000014942 -0.000020828 0.000010387 -0.000000558 0.000000395 0.000002631 -0.000001751 0.000013482 0.000012707 -0.000002733 0.000001626 -0.000002871 -0.000003645 0.000013868 0.000000833 -0.000000393 -0.000002365 0.000007193 -0.000027304 -0.000024978 -0.000012910 0.000003896 0.000002125 -0.000000555 0.000062015 -0.000040815 -0.000016657 0.000039691 -0.000034123 -0.000026604 -0.000003093 -0.000002116 0.000003543 -0.000001847 -0.000002128 0.000002770 -0.000003933 0.000004813 -0.000003704 -0.000001123 0.000002110 -0.000000780 0.000000059 -0.000001695 0.000001893 0.000000974 0.000001312 0.000001972 -0.000004570 -0.000002500 -0.000004967 0.000000382 0.000000657 0.000000517 0.000000161 -0.000001541 0.000000164 0.000006889 0.000001231 0.000001032 -0.000004260 -0.000001264 -0.000003581 -0.000000572 0.000002000 0.000001108 -0.000001043 -0.000000013 0.000000060 0.000020306 0.000016528 -0.000002953 0.000003692 0.000011377 0.000009566 -0.000001345 -0.000000765 0.000000698 -0.000003474 -0.000001457 0.000003096 -0.000001988 0.000000616 -0.000000066 -0.000011329 -0.000003000 0.000003968 0.000004907 0.000008278 0.000007234 0.000000131 -0.000000708 -0.000006328 199.56949999999995 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186856 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28200.inp" -scrdir="/scratch/" chk=000186856-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 000186856 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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| 0.000169 0.000054 0.075224 0.029291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.417693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.3332640345 190 432 190 60 60 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 0 199.56949999999995 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.981248 0.000000 4.431909 2.327100 0.000000 3.303088 6.873298 5.178858 0.000000 2.823916 5.903486 4.333326 1.543294 0.000000 4.698499 8.280638 6.465761 1.545369 2.568618 0.000000 1.936079 4.459598 3.172564 2.594106 1.531743 3.958617 0.000000 5.629766 9.370365 7.527245 2.578648 3.953236 1.545203 5.171909 0.000000 2.813757 3.774131 2.906950 3.963364 2.568489 5.133817 1.535129 6.493744 0.000000 7.037895 10.762888 8.851481 3.963104 5.150557 2.581966 6.509726 1.545879 7.714862 0.000000 3.259404 2.396341 2.484121 5.186351 3.960344 6.502307 2.594509 7.761624 1.539405 9.073600 0.000000 8.105497 11.899568 9.988254 5.154844 6.493082 3.960484 7.747963 2.576210 9.050201 1.544088 10.336475 0.000000 4.080603 1.396006 1.254137 5.584138 4.568905 6.944474 3.190399 8.083062 2.553808 9.438486 1.520467 10.618038 0.000000 6.099645 1.483808 2.734730 7.671557 6.865162 9.066343 5.484175 10.040878 4.992411 11.440053 3.773543 12.490639 2.440083 0.000000 2.835655 7.051978 5.624584 1.106906 2.174218 2.182394 2.851071 2.810187 4.292792 4.253737 5.366170 5.274299 5.867112 7.905022 0.000000 3.680180 6.626943 4.766989 1.109752 2.178683 2.181926 2.814766 2.815434 4.230940 4.257094 5.278877 5.281218 5.368148 7.231449 1.777333 0.000000 3.803932 6.001611 4.193295 2.175281 1.112026 2.788319 2.133566 4.233797 2.736429 5.259385 4.173756 6.665473 4.611957 6.866920 3.088542 2.529131 0.000000 2.978079 6.447054 5.132397 2.187444 1.108163 2.812853 2.166312 4.252060 2.811449 5.281396 4.261734 6.683172 5.165000 7.553992 2.534526 3.099845 1.780324 0.000000 4.797788 8.682492 7.029415 2.179923 2.792253 1.110315 4.246077 2.178904 5.261489 2.810199 6.694673 4.248024 7.354906 9.604372 2.537741 3.096599 3.107789 2.578838 0.000000 5.344623 8.347048 6.370033 2.184365 2.803199 1.110537 4.228111 2.179658 5.219013 2.808721 6.632023 4.248896 6.969795 9.063468 3.099136 2.537043 2.562228 3.143913 1.777085 0.000000 2.429211 4.098814 2.528095 2.800764 2.194339 4.247069 1.101122 5.272481 2.193138 6.684012 2.809059 7.810873 2.847913 4.883098 3.106874 2.571431 2.571944 3.095746 4.777564 4.453117 0.000000 5.861143 9.198801 7.258263 2.808660 4.247622 2.181147 5.291926 1.110176 6.668312 2.179677 7.831395 2.803281 7.943303 9.716333 3.132914 2.588823 4.434217 4.791084 3.095585 2.537027 5.159966 0.000000 5.369352 9.505314 7.843968 2.806237 4.240248 2.180062 5.307032 1.109954 6.701623 2.179934 7.885092 2.801946 8.284060 10.223989 2.581760 3.140744 4.769187 4.440188 2.533014 3.095352 5.443651 1.775720 0.000000 3.797167 4.037638 2.770812 4.177816 2.750549 5.163312 2.138064 6.576826 1.108742 7.692268 2.174197 9.075066 2.746064 5.085951 4.755310 4.349570 2.450465 3.099917 5.357390 5.009479 2.565558 6.696630 6.960081 0.000000 2.966815 4.555325 3.985743 4.266141 2.802531 5.273569 2.163039 6.694834 1.106019 7.818944 2.169989 9.204485 3.488415 5.884711 4.497235 4.779724 3.072184 2.590461 5.165531 5.421485 3.090328 7.040827 6.845403 1.784071 0.000000 7.481966 10.810599 8.778344 4.250634 5.269357 2.809404 6.674298 2.178705 7.769428 1.109333 9.164195 2.181952 9.453837 11.433991 4.786626 4.446237 5.141201 5.463592 3.134227 2.578999 6.813495 2.532949 3.093823 7.587640 7.917608 0.000000 7.102532 11.071370 9.267163 4.247936 5.261802 2.806938 6.684962 2.178255 7.796403 1.109283 9.208691 2.181713 9.740578 11.867294 4.444899 4.787837 5.430792 5.156858 2.578042 3.127695 7.029666 3.093386 2.534054 7.819257 7.742596 1.774921 0.000000 2.755082 2.637414 3.173236 5.330686 4.265845 6.730342 2.818621 7.890711 2.185446 9.265069 1.106391 10.456585 2.144244 4.037865 5.280224 5.467552 4.730651 4.489730 6.880472 7.031491 3.053348 7.989934 7.858547 3.094443 2.570032 9.483166 9.371551 0.000000 4.161309 2.601358 3.183412 6.099727 4.754462 7.321874 3.537197 8.657888 2.190456 9.903473 1.106063 11.223916 2.137361 4.016327 6.311845 6.265681 4.858960 4.896114 7.419085 7.387620 3.861009 8.784052 8.810722 2.579482 2.446784 9.949632 9.971587 1.767952 0.000000 7.966155 12.045888 10.267636 5.310524 6.707352 4.281534 7.876991 2.841758 9.236903 2.197845 10.467591 1.106448 10.810895 12.678297 5.196157 5.501042 7.050895 6.837357 4.468436 4.811940 7.967004 3.164508 2.614401 9.391346 9.349157 3.108130 2.547998 10.471335 11.379211 0.000000 9.084077 12.869231 10.921705 6.095651 7.347463 4.780530 8.673707 3.539967 9.912748 2.204843 11.250833 1.105656 11.563002 13.472525 6.264605 6.270829 7.442723 7.461865 4.936900 4.937432 8.783088 3.820139 3.818481 9.882570 10.015228 2.530925 2.529700 11.409300 12.099400 1.787391 0.000000 8.310140 11.807197 9.827910 5.314428 6.714843 4.284432 7.869662 2.843641 9.215626 2.198145 10.430017 1.106514 10.553618 12.273248 5.494916 5.206609 6.830345 7.074253 4.813708 4.473654 7.777726 2.617803 3.164660 9.199718 9.496929 2.547628 3.108148 10.573824 11.361544 1.785532 1.787374 0.000000 6.693839 2.133806 2.732542 7.894049 7.035848 9.191677 5.781156 10.208062 5.194135 11.536648 4.140571 12.623306 2.743671 1.103020 8.270087 7.420276 6.861060 7.754799 9.757747 9.054560 5.175437 9.854888 10.505410 5.048644 6.113484 11.424036 11.988445 4.651411 4.280164 12.903828 13.563935 12.379971 0.000000 5.901106 2.133245 2.711025 7.313473 6.713592 8.730425 5.362253 9.567627 5.184513 10.998716 4.122311 11.950344 2.726344 1.102885 7.503866 6.757902 6.775691 7.502437 9.356590 8.774112 4.593641 9.156439 9.717669 5.331458 6.156476 11.029403 11.498681 4.273920 4.615785 12.111258 12.958277 11.666076 1.797519 0.000000 6.786928 2.058735 3.799151 8.632858 7.809560 10.058943 6.376056 11.029230 5.813663 12.450391 4.452998 13.489849 3.316749 1.098757 8.792389 8.225526 7.866831 8.437441 10.560603 10.098913 5.834784 10.720736 11.158120 5.986088 6.613140 12.478882 12.855533 4.562215 4.536456 13.635800 14.485399 13.281232 1.816514 1.816477 0.000000 C11H21ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:12,14,10,8,6,4,5,9,11,7,13,1,3,2/CRV:11.3,13.1/rA:35ClOO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s6;s7;s8;s9;s10;s2s3s11;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2314385 0.1588326 0.1512506 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= 8515 NPrTT= 41397 LenC2= 7121 LenP2D= 22279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1041.07086415924 -1041.06280202785 0.008062131386 -1041.28916648105 -0.226364453199 -1040.53344425130 0.755722229752 -1041.37247044685 -0.839026195553 -1041.43630072982 -0.063830282963 -1041.43893546217 -0.002634732348 -1041.43937525545 -0.000439793284 -1041.43939112719 -0.000015871737 -1041.43925798706 0.000133140132 -1041.43925805332 -0.000000066262 -1041.43925804350 0.000000009815 -1041.43925817854 -0.000000135033 -1041.43925820961 -0.000000031070 -1041.43925821065 -0.000000001046 -1041.43925821071 -0.000000000057 -1041.43925821071 -0.000000000007 -1041.43925821 17 1.037105888339e+03 -4.404608412985e+03 1.347730002401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123726. 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= 18145 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= 7.80D-15 1.00D-09 XBig12= 1.29D+02 4.78D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.80D-15 1.00D-09 XBig12= 5.97D+01 3.31D+00. 105 vectors produced by pass 2 Test12= 7.80D-15 1.00D-09 XBig12= 7.83D-02 3.43D-02. 105 vectors produced by pass 3 Test12= 7.80D-15 1.00D-09 XBig12= 3.50D-05 5.82D-04. 46 vectors produced by pass 4 Test12= 7.80D-15 1.00D-09 XBig12= 1.60D-09 3.82D-06. 3 vectors produced by pass 5 Test12= 7.80D-15 1.00D-09 XBig12= 5.84D-14 4.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.478 -0.969 121.311 3.040 -3.070 115.662 211.297 -11.835 220.027 8.525 -19.149 195.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.400S 2017-10-13T04:53:53.000+02:00 -100.67099 -18.81067 -18.76582 -10.03286 -9.95609 -9.95325 -9.91823 -9.91318 -9.90130 -9.88671 -9.88575 -9.88526 -9.88299 -9.87655 -9.14982 -6.97471 -6.96250 -6.96223 -1.01191 -0.93404 -0.77456 -0.72426 -0.71590 -0.69239 -0.67040 -0.64801 -0.61185 -0.57186 -0.53130 -0.51601 -0.50839 -0.50072 -0.45583 -0.43794 -0.42848 -0.41637 -0.41228 -0.40504 -0.39071 -0.38389 -0.37016 -0.36767 -0.36255 -0.34699 -0.34195 -0.32675 -0.32195 -0.31609 -0.30879 -0.30553 -0.29896 -0.29542 -0.27967 -0.27812 -0.27065 -0.26538 -0.26130 -0.24329 -0.24175 -0.23093 -0.04980 -0.02279 0.03905 0.08175 0.08903 0.09138 0.09564 0.09903 0.11082 0.12209 0.13114 0.13737 0.13789 0.14926 0.15501 0.15831 0.16145 0.16504 0.16646 0.17520 0.17939 0.18135 0.18422 0.18717 0.19216 0.19681 0.20530 0.21268 0.21914 0.22091 0.22905 0.22916 0.24076 0.24392 0.24974 0.25369 0.26519 0.28037 0.28192 0.29284 0.30507 0.31086 0.31399 0.32021 0.32656 0.33356 0.34818 0.35818 0.36576 0.37619 0.38805 0.39621 0.40886 0.41622 0.42794 0.43367 0.44959 0.47121 0.47855 0.49246 0.49721 0.50898 0.51031 0.52969 0.53636 0.54528 0.56905 0.62921 0.65721 0.69161 0.71044 0.73656 0.74972 0.77663 0.79436 0.80370 0.82805 0.84667 0.85004 0.87088 0.88283 0.92347 0.93895 0.96276 0.96905 0.98679 1.00052 1.01104 1.02426 1.03444 1.04275 1.06779 1.08192 1.08606 1.09420 1.10785 1.11723 1.12949 1.15077 1.15837 1.17429 1.17742 1.19414 1.22883 1.26447 1.26614 1.29431 1.36649 1.41448 1.52415 1.64289 1.72192 5.92515 5.95415 5.96921 8.71352 22.38520 22.47869 22.50228 22.53976 22.58554 22.60852 22.63682 22.65832 22.66552 22.68175 22.69183 41.49896 41.54145 217.58923 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.123421 -0.263323 -0.251435 -0.369240 -0.351557 -0.371487 -0.357189 -0.356213 -0.367028 -0.357024 -0.511808 -0.696268 0.254913 -0.506984 0.219889 0.193365 0.198254 0.222115 0.191847 0.187528 0.314909 0.189321 0.192420 0.215085 0.234336 0.194410 0.195154 0.271217 0.253542 0.210692 0.214944 0.210028 0.240408 0.243055 0.235545 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 Cl O O C C C C C C C C C C C -0.123421 -0.263323 -0.251435 0.044014 0.068812 0.007887 -0.042279 0.025529 0.082393 0.032540 0.012951 -0.060605 0.254913 0.212024 0.00000 -4.78004609e-01 -3.39267708e-01 5.84009404e-01 1.67477933e+02 -9.69388787e-01 1.21310599e+02 3.04016227e+00 -3.07030543e+00 1.15661581e+02 -16.8786 -3.5561 0.0014 0.0016 0.0020 1.6129 21.0141 22.3386 30.1069 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 18.9238 21.8778 29.9789 45.9745 53.4589 70.3511 101.0097 106.2960 116.7861 142.7268 148.1687 164.9259 183.1902 219.9189 223.7536 229.1530 281.6525 311.7667 356.8664 374.3315 432.6220 477.5322 508.6230 542.2519 561.6828 635.9450 720.6499 734.3695 775.3526 798.4760 854.8744 872.3683 888.2314 923.1196 958.1740 983.3620 994.3686 1004.7337 1041.8922 1053.2360 1073.3402 1081.6002 1104.1307 1114.2702 1117.3196 1120.7474 1147.2245 1149.5211 1168.8886 1190.7712 1202.4978 1226.8892 1237.2169 1267.3122 1273.2499 1283.7403 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