Gaussian 09 GINC-KIMIK2031 CBGUSER 000034774 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7343.inp" -scrdir="/scratch/" chk=000034774.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034774 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 16 16 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 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 5 26 5 7 9 6 8 10 6 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 27 28 29 30 31 32 1.4428 1.4415 1.4234 0.9724 1.5318 1.5278 1.5342 1.5326 1.5277 1.5308 1.5154 1.0947 1.0948 1.0969 1.5162 1.0974 1.0973 1.5162 1.0971 1.0973 1.0961 1.0956 1.0939 1.0961 1.0956 1.0938 1.0938 1.0929 1.0957 1.0935 1.0935 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 6 4 4 4 5 5 14 3 3 3 11 11 16 4 4 4 12 12 18 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 27 27 28 8 8 8 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 26 5 7 9 7 9 9 6 8 10 8 10 10 3 6 13 6 13 13 5 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 109.8581 107.477 105.956 108.0173 107.3181 114.1204 111.4089 109.68 106.8682 108.4445 107.5819 111.6976 112.3554 109.6965 111.3252 109.2961 107.6396 102.7836 113.1346 112.6319 103.3837 112.7511 110.778 113.5166 108.3495 107.9749 111.3693 110.2764 110.3435 109.8706 109.856 104.9336 111.3627 110.4407 110.0195 110.103 109.4679 105.2688 110.8263 111.3392 112.502 105.745 108.5945 107.5397 110.8605 111.053 112.6842 105.6514 108.5559 107.7322 112.0646 113.0531 109.2868 108.4524 106.6969 106.9712 112.2298 112.7417 109.2987 108.6026 106.7446 106.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 3 3 3 26 26 26 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 8 8 8 2 2 2 3 3 3 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 9 6 8 10 3 6 13 2 6 13 2 6 13 2 6 13 11 16 17 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 5 14 15 5 14 15 5 14 15 12 18 19 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 4 14 15 4 14 15 4 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 16.6449 139.3246 -102.4874 4.282 124.8379 -116.5823 -176.5904 -63.7384 58.8881 86.1525 -30.7409 -152.4789 -32.565 -149.4584 88.8036 -157.4465 85.6601 -36.0779 -176.1962 61.551 -53.9152 -58.6567 179.0905 63.6243 67.1387 -55.1141 -170.5803 -64.6681 52.7385 173.5389 179.7661 -62.8273 57.9731 52.4363 169.8429 -69.3567 -23.4804 -146.4734 92.3934 -141.9356 95.0714 -26.0618 94.2947 -28.6983 -149.8315 -176.1721 61.1682 -54.6117 -58.6612 178.6791 62.8991 66.595 -56.0647 -171.8446 -66.2667 50.8654 171.8367 176.3821 -66.4858 54.4855 51.505 168.6371 -70.3916 -85.9483 36.5361 156.4642 32.381 154.8654 -85.2065 154.4598 -83.0558 36.8723 -65.0407 57.8932 176.9061 57.4461 -179.6201 -60.6071 172.3974 -64.6687 54.3443 -64.1534 58.8698 177.625 58.7001 -178.2766 -59.5214 173.9659 -63.0109 55.7444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6113 LenP2D= 21016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.53D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00277 0.00357 0.00440 0.00487 0.00556 0.00564 0.00762 0.01113 0.03356 0.03471 0.03573 0.03601 0.03960 0.04275 0.04895 0.04920 0.05232 0.05343 0.05394 0.05484 0.05514 0.05537 0.05638 0.05678 0.05778 0.05798 0.05933 0.06430 0.06869 0.07189 0.08694 0.08762 0.08846 0.09226 0.09800 0.12239 0.12570 0.12652 0.13998 0.15100 0.15659 0.15961 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16084 0.16098 0.16382 0.16814 0.17774 0.18317 0.22323 0.23094 0.26328 0.26839 0.28947 0.29237 0.29517 0.30000 0.30327 0.30782 0.31668 0.33738 0.33990 0.33996 0.34030 0.34066 0.34082 0.34117 0.34141 0.34160 0.34180 0.34217 0.34289 0.34330 0.34379 0.34392 0.34404 0.34459 0.34736 0.35146 0.36455 0.37951 0.42468 0.52903 RFO step: Lambda=-2.42000075D-07. 1 2 3 0.00198067 0.00000256 0.00000000 0.00000187 0.00000030 0.00000030 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.83636 2.84327 2.78959 1.87123 2.94100 2.91941 2.92259 2.94149 2.92578 2.91461 2.92323 2.09618 2.08783 2.09026 2.91824 2.09244 2.08409 2.92030 2.09184 2.09322 2.08570 2.08782 2.08847 2.08705 2.08382 2.09041 2.08929 2.08720 2.08887 2.08765 2.09095 2.08871 1.93915 1.89080 1.82514 1.85496 1.88271 2.00472 1.92614 1.95969 1.81928 1.85449 1.87005 1.97423 1.96847 1.96409 1.90159 1.95489 1.90783 1.80600 1.94002 1.95150 1.83362 1.96156 1.92240 1.95540 1.91062 1.88019 2.00463 1.87047 1.87569 1.92438 1.91092 1.87267 2.00229 1.88430 1.88102 1.91586 1.91758 1.85686 1.90392 1.94510 1.94965 1.88059 1.89359 1.88907 1.91472 1.91321 1.94922 1.89437 1.89248 1.89891 1.96128 1.93112 1.92112 1.89711 1.87364 1.87672 1.94998 1.94752 1.92866 1.88291 1.87606 1.87547 0.24933 2.37695 -1.80118 0.12079 2.21041 -1.96947 -3.01743 -1.03014 1.14265 1.56540 -0.51715 -2.61436 -0.46070 -2.54325 1.64273 -2.69730 1.50333 -0.59388 3.13109 0.98682 -1.02124 -1.14319 2.99572 0.98767 1.07645 -1.06782 -3.07588 -0.99816 1.07616 -3.09144 -2.98225 -0.90793 1.20765 1.03992 3.11424 -1.05336 -0.44651 -2.57715 1.60946 -2.45326 1.69928 -0.39729 1.57596 -0.55467 -2.65125 -3.13117 1.00991 -0.98930 -1.14559 2.99548 0.99627 1.11061 -1.03150 -3.03071 -1.03634 1.04220 -3.13513 -3.02823 -0.94969 1.15617 0.99578 3.07432 -1.10301 -1.44804 0.68659 2.77120 0.59747 2.73211 -1.46647 2.68684 -1.46172 0.62289 -1.10120 1.02294 3.09476 1.01387 3.13800 -1.07336 3.07032 -1.08873 0.98309 -1.12164 0.98797 3.07358 1.00338 3.11298 -1.08459 3.03951 -1.13406 0.95155 -0.00007 -0.00017 0.00000 0.00006 0.00009 0.00002 0.00003 0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00003 0.00002 0.00000 0.00005 0.00002 -0.00005 -0.00004 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00009 -0.00032 -0.00015 0.00003 0.00007 -0.00003 0.00008 -0.00002 0.00007 0.00009 0.00011 0.00000 0.00003 0.00001 -0.00002 0.00009 0.00001 0.00000 0.00005 0.00002 0.00003 0.00003 0.00003 0.00005 0.00003 0.00001 0.00006 -0.00001 0.00004 0.00002 0.00003 0.00005 0.00010 0.00002 0.00006 0.00038 -0.00028 0.00003 0.00012 -0.00029 -0.00010 -0.00007 0.00033 -0.00001 0.00008 -0.00021 0.00004 -0.00001 0.00007 -0.00013 0.00003 -0.00001 -0.00013 0.00021 -0.00016 0.00017 -0.00020 0.00010 -0.00014 0.00002 0.00016 -0.00016 0.00016 -0.00003 -0.00004 0.00002 0.00010 -0.00006 -0.00006 0.00004 -0.00003 -0.00013 0.00002 0.00001 0.00003 0.00011 0.00006 0.00004 -0.00006 0.00009 -0.00002 -0.00012 -0.00017 0.00004 -0.00001 0.00005 0.00001 0.00008 -0.00008 0.00008 -0.00002 0.00002 0.00000 -0.00001 -0.00107 -0.00083 -0.00111 0.00134 0.00125 0.00114 0.00192 0.00178 0.00181 0.00034 0.00040 0.00048 -0.00017 -0.00011 -0.00003 0.00010 0.00016 0.00024 -0.00052 -0.00023 -0.00029 -0.00019 0.00010 0.00004 -0.00026 0.00003 -0.00002 -0.00127 -0.00137 -0.00131 -0.00125 -0.00135 -0.00128 -0.00115 -0.00125 -0.00119 -0.00105 -0.00129 -0.00144 -0.00091 -0.00114 -0.00130 -0.00068 -0.00091 -0.00107 0.00019 0.00028 0.00017 0.00003 0.00012 0.00001 -0.00005 0.00003 -0.00008 -0.00148 -0.00130 -0.00146 -0.00160 -0.00143 -0.00158 -0.00148 -0.00130 -0.00146 0.00042 0.00068 0.00077 0.00038 0.00065 0.00074 0.00034 0.00060 0.00070 0.00030 0.00029 0.00041 0.00011 0.00009 0.00022 0.00007 0.00006 0.00018 0.00031 0.00033 0.00037 0.00027 0.00029 0.00032 0.00024 0.00027 0.00030 0.00010 -0.00019 0.00007 0.00006 0.00024 0.00009 0.00006 0.00000 -0.00003 0.00002 -0.00016 -0.00004 -0.00003 0.00001 0.00012 -0.00008 -0.00004 0.00003 -0.00005 -0.00003 -0.00002 -0.00009 -0.00005 -0.00009 -0.00007 0.00003 -0.00008 0.00000 -0.00007 -0.00001 0.00000 -0.00008 0.00005 0.00006 0.00005 -0.00020 -0.00023 0.00002 -0.00018 0.00047 -0.00009 -0.00025 0.00031 -0.00003 -0.00013 0.00018 0.00016 0.00013 -0.00013 0.00000 -0.00001 -0.00014 -0.00009 0.00021 -0.00013 -0.00006 -0.00005 0.00011 0.00007 -0.00014 -0.00001 0.00017 -0.00022 0.00012 -0.00004 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-0.00071 -0.00059 -0.00048 -0.00059 -0.00145 -0.00155 -0.00156 -0.00127 -0.00138 -0.00138 -0.00144 -0.00155 -0.00155 -0.00235 -0.00257 -0.00292 -0.00185 -0.00207 -0.00241 -0.00172 -0.00194 -0.00229 -0.00018 -0.00015 -0.00020 -0.00061 -0.00059 -0.00064 -0.00075 -0.00072 -0.00077 -0.00120 -0.00075 -0.00106 -0.00133 -0.00088 -0.00120 -0.00120 -0.00075 -0.00107 0.00046 0.00089 0.00104 0.00069 0.00111 0.00127 0.00057 0.00099 0.00115 0.00033 0.00024 0.00034 0.00014 0.00005 0.00015 0.00022 0.00013 0.00023 0.00096 0.00085 0.00088 0.00082 0.00070 0.00074 0.00105 0.00093 0.00097 2.83637 2.84276 2.78950 1.87132 2.94132 2.91947 2.92273 2.94146 2.92583 2.91472 2.92318 2.09614 2.08783 2.09029 2.91835 2.09245 2.08406 2.92033 2.09184 2.09321 2.08572 2.08777 2.08845 2.08701 2.08378 2.09046 2.08927 2.08719 2.08884 2.08766 2.09098 2.08868 1.93929 1.89087 1.82525 1.85514 1.88221 2.00478 1.92608 1.95987 1.81910 1.85417 1.87069 1.97419 1.96842 1.96406 1.90179 1.95500 1.90777 1.80588 1.94004 1.95135 1.83340 1.96198 1.92211 1.95550 1.91037 1.88040 2.00456 1.87035 1.87584 1.92440 1.91087 1.87276 2.00221 1.88418 1.88097 1.91595 1.91763 1.85698 1.90402 1.94465 1.94963 1.88067 1.89364 1.88932 1.91486 1.91309 1.94894 1.89472 1.89244 1.89887 1.96111 1.93104 1.92111 1.89718 1.87373 1.87684 1.94993 1.94743 1.92864 1.88290 1.87617 1.87556 0.24657 2.37439 -1.80369 0.12397 2.21330 -1.96644 -3.01262 -1.02529 1.14735 1.56676 -0.51596 -2.61293 -0.45965 -2.54237 1.64385 -2.69650 1.50397 -0.59300 3.13009 0.98594 -1.02224 -1.14390 2.99513 0.98695 1.07586 -1.06830 -3.07647 -0.99961 1.07461 -3.09300 -2.98353 -0.90931 1.20627 1.03848 3.11270 -1.05491 -0.44886 -2.57972 1.60655 -2.45511 1.69722 -0.39970 1.57424 -0.55662 -2.65354 -3.13134 1.00976 -0.98951 -1.14620 2.99490 0.99563 1.10987 -1.03222 -3.03148 -1.03754 1.04145 -3.13619 -3.02956 -0.95057 1.15497 0.99458 3.07357 -1.10408 -1.44758 0.68748 2.77225 0.59816 2.73322 -1.46520 2.68740 -1.46072 0.62404 -1.10086 1.02318 3.09510 1.01401 3.13805 -1.07322 3.07054 -1.08860 0.98332 -1.12067 0.98882 3.07446 1.00419 3.11369 -1.08386 3.04056 -1.13313 0.95251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000024 0.009475 0.001981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.340141e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 4 5 26 5 7 9 6 8 10 6 13 14 15 11 16 17 12 18 19 20 21 22 23 24 25 27 28 29 30 31 32 1.5009 1.5046 1.4762 0.9902 1.5563 1.5449 1.5466 1.5566 1.5483 1.5423 1.5469 1.1093 1.1048 1.1061 1.5443 1.1073 1.1029 1.5454 1.107 1.1077 1.1037 1.1048 1.1052 1.1044 1.1027 1.1062 1.1056 1.1045 1.1054 1.1047 1.1065 1.1053 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 5 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 6 4 4 4 5 5 14 3 3 3 11 11 16 4 4 4 12 12 18 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 27 27 28 8 8 8 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 26 5 7 9 7 9 9 6 8 10 8 10 10 3 6 13 6 13 13 5 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 111.1049 108.3347 104.5725 106.2814 107.8715 114.8622 110.3595 112.2818 104.2372 106.2542 107.146 113.115 112.7853 112.5338 108.9531 112.0067 109.3106 103.4761 111.1547 111.8128 105.059 112.3894 110.1452 112.0363 109.4703 107.727 114.857 107.1698 107.469 110.259 109.4877 107.2962 114.7227 107.9625 107.7746 109.7706 109.8692 106.3902 109.0865 111.4458 111.7068 107.75 108.4947 108.2355 109.7051 109.6191 111.6821 108.5391 108.4312 108.7995 112.3733 110.6452 110.0723 108.6966 107.3518 107.5279 111.7258 111.5846 110.5041 107.8826 107.4904 107.4565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 3 3 3 26 26 26 1 1 1 7 7 7 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 8 8 8 2 2 2 3 3 3 13 13 13 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 9 6 8 10 3 6 13 2 6 13 2 6 13 2 6 13 11 16 17 11 16 17 11 16 17 20 21 22 20 21 22 20 21 22 5 14 15 5 14 15 5 14 15 12 18 19 12 18 19 12 18 19 23 24 25 23 24 25 23 24 25 4 14 15 4 14 15 4 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 14.2854 136.189 -103.2001 6.9209 126.6471 -112.8421 -172.8859 -59.0226 65.4691 89.6906 -29.6307 -149.7921 -26.3959 -145.7173 94.1214 -154.5441 86.1346 -34.0268 179.3982 56.5404 -58.5129 -65.4998 171.6424 56.5891 61.6762 -61.1816 -176.2349 -57.1903 61.6596 -177.1264 -170.8706 -52.0207 69.1933 59.5832 178.4331 -60.3529 -25.5832 -147.6597 92.2154 -140.5617 97.3618 -22.7631 90.296 -31.7805 -151.9055 -179.4026 57.8637 -56.683 -65.6376 171.6286 57.082 63.6334 -59.1003 -173.647 -59.3781 59.7137 -179.6298 -173.5049 -54.4131 66.2435 57.0538 176.1457 -63.1978 -82.9667 39.3389 158.7781 34.2327 156.5383 -84.0225 153.9443 -83.7501 35.6891 -63.0938 58.6102 177.3168 58.0903 179.7943 -61.4991 175.9165 -62.3795 56.3271 -64.265 56.6066 176.1032 57.4892 178.3608 -62.1426 174.1513 -64.977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069094 0.000000 1.442844 2.441026 0.000000 1.441499 3.036934 2.360665 0.000000 2.375596 1.423447 1.531829 2.391756 0.000000 2.389349 2.397536 2.381205 1.532624 1.515380 0.000000 2.404102 2.781270 1.527822 3.566696 2.567790 3.726324 0.000000 2.409443 4.518406 3.467137 1.527738 3.671129 2.532632 4.763999 0.000000 2.398655 3.755829 1.534225 3.248152 2.532996 3.129824 2.503370 3.816775 0.000000 2.398846 3.226324 3.387463 1.530820 3.251109 2.545011 4.165379 2.500769 4.585261 0.000000 3.758475 3.134308 2.514228 4.750362 3.036224 4.480104 1.516222 5.974895 3.039731 5.402807 0.000000 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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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|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 1.13230 0.85935 0.93686 0.93763 0.97618 1.28884 1.18200 0.16844 0.42887 0.37871 1.13226 0.85952 0.93938 0.90969 1.32137 0.96982 1.18254 0.49635 0.20323 0.39957 1.17444 0.81385 0.75038 0.43875 0.80851 0.89455 0.82699 -0.08679 -0.00142 -0.00993 1.17444 0.81390 0.74972 0.42380 0.80627 0.86366 0.85732 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0.7179 -2.8441 3.0319 -75.6277 -73.6460 -74.7558 -1.9477 -0.5631 -2.5075 -0.9512 1.0305 -0.0793 -1.9477 -0.5631 -2.5075 0.0683 13.9081 1.5583 -0.3854 -4.9046 6.8346 4.2327 7.3421 -8.6786 -2.3363 -2091.0077 -548.6407 -403.1591 15.0277 0.7059 13.8845 -44.2687 -6.2570 -17.1188 -440.3599 -402.0175 -154.9378 -5.7167 -1.9740 9.9230 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140396 0.000000 1.500935 2.468521 0.000000 1.504595 3.146598 2.478495 0.000000 2.418755 1.476185 1.556312 2.463129 0.000000 2.416336 2.506667 2.436615 1.556567 1.546905 0.000000 2.437138 2.760237 1.544887 3.647365 2.613527 3.781318 0.000000 2.442326 4.655158 3.577304 1.548258 3.759044 2.590792 4.841457 0.000000 2.463619 3.785746 1.546569 3.378967 2.547309 3.177676 2.567177 3.955301 0.000000 2.451714 3.281061 3.461754 1.542347 3.287468 2.580943 4.174506 2.570253 4.686124 0.000000 3.861829 3.236136 2.603291 4.942366 3.229463 4.684678 1.544265 6.160553 3.136776 5.509348 0.000000 3.867006 5.450479 4.877042 2.605098 4.663745 3.199000 6.193077 1.545356 5.257877 3.159661 7.446164 0.000000 3.350611 2.119562 2.213273 3.418664 1.109252 2.213263 3.167879 4.527169 2.628642 4.348757 3.305063 5.332432 0.000000 3.346387 2.660263 3.403608 2.225680 2.212698 1.104832 4.587034 3.182342 4.239797 2.687952 5.400880 3.322371 2.741118 0.000000 2.940602 3.422927 2.870532 2.198260 2.181072 1.106120 4.370654 2.618712 3.050136 3.482980 5.160295 3.101685 2.412894 1.785597 0.000000 2.601925 3.801203 2.150042 4.038378 3.528499 4.481588 1.107271 4.995473 2.783914 4.585633 2.189742 6.462773 4.101415 5.376824 4.978398 0.000000 2.621869 2.415437 2.150784 3.602680 2.804823 3.862679 1.102851 4.953401 3.496046 3.705135 2.176546 6.202369 3.557480 4.474814 4.673943 1.780016 0.000000 2.629974 5.257522 4.010530 2.163223 4.492285 3.520609 5.044716 1.106955 4.422771 2.784148 6.482432 2.184202 5.350188 4.124897 3.664834 4.984380 5.101404 0.000000 2.617258 4.957960 3.466475 2.161282 3.796805 2.785362 4.843554 1.107683 3.394271 3.502408 6.037548 2.186014 4.360931 3.574330 2.421782 4.939297 5.194418 1.773217 0.000000 2.668651 4.610530 2.174022 3.838524 3.495611 4.015225 2.799628 4.190799 1.103705 5.091960 3.484079 5.618040 3.706692 5.110672 3.901720 2.560360 3.772815 4.404227 3.579474 0.000000 2.741709 4.176283 2.204989 3.219416 2.747666 2.877062 3.531671 3.472619 1.104826 4.698394 4.152834 4.607691 2.742209 3.920581 2.392292 3.783993 4.335716 4.102403 2.721629 1.783902 0.000000 3.444071 4.017275 2.208533 4.311781 2.890122 3.820393 2.846551 4.985215 1.105172 5.555552 2.825327 6.203452 2.574467 4.783097 3.650722 3.182581 3.853297 5.513278 4.399759 1.792608 1.790592 0.000000 2.680823 4.129616 3.949319 2.178823 4.137539 3.527574 4.461811 2.792713 5.119029 1.104417 5.917466 3.490209 5.227800 3.762413 4.331310 4.627590 3.959191 2.549952 3.764973 5.302851 5.202709 6.067425 0.000000 2.681638 2.540650 3.313395 2.176446 3.004937 2.780439 3.717207 3.516775 4.744547 1.102711 4.922283 4.172544 4.069995 2.802819 3.842640 4.282141 3.039581 3.767879 4.317373 5.227498 4.951687 5.467332 1.791688 0.000000 3.437083 3.852988 4.369275 2.205266 3.903252 2.906856 5.188477 2.872258 5.512219 1.106199 6.442673 2.876838 4.865332 2.623013 3.716638 5.665775 4.703509 3.204282 3.886514 5.999990 5.364431 6.355439 1.793303 1.796062 0.000000 3.902247 0.990212 3.324819 3.568983 2.019721 2.675246 3.744746 5.016692 4.524835 3.569346 4.090454 5.553482 2.409180 2.425790 3.556803 4.789924 3.371420 5.723329 5.375038 5.432058 4.750573 4.705312 4.538296 2.848936 3.868868 0.000000 4.256048 4.037689 2.923826 5.397424 3.681192 5.073955 2.215149 6.436370 2.871661 6.197737 1.105606 7.756935 3.529913 5.891746 5.329986 2.552857 3.112817 6.779313 6.122810 3.114760 3.892969 2.276121 6.600034 5.746482 7.130304 4.851929 0.000000 4.213835 2.706001 2.862917 5.011454 2.911587 4.454756 2.192580 6.335018 3.509056 5.519644 1.104496 7.466370 2.791449 4.999997 4.962094 3.108619 2.539721 6.806265 6.260448 4.128964 4.363372 3.094528 6.101505 4.839623 6.329136 3.391341 1.795874 0.000000 4.622871 3.936348 3.545559 5.763606 4.200713 5.639627 2.185939 7.012685 4.143780 6.135738 1.105383 8.326310 4.343806 6.301245 6.197370 2.539724 2.492609 7.225651 6.960747 4.322556 5.196369 3.849958 6.432125 5.450966 7.098321 4.769769 1.781348 1.782464 0.000000 4.261067 5.615079 5.378666 2.923543 5.098458 3.668913 6.547308 2.207369 6.002835 2.898600 7.859521 1.104739 5.879777 3.569381 3.846220 6.834039 6.372203 2.532226 3.114161 6.358507 5.479220 6.959566 3.118742 3.930130 2.337341 5.651028 8.300392 7.852861 8.659745 0.000000 4.219830 5.240020 4.937469 2.864133 4.415753 2.876236 6.344513 2.206920 5.265647 3.524025 7.440604 1.106484 4.915381 2.790302 2.611884 6.769965 6.387537 3.114588 2.580848 5.811642 4.520729 6.082713 4.129557 4.377541 3.123531 5.187877 7.727694 7.314045 8.384128 1.787585 0.000000 4.633689 6.487447 5.674398 3.551250 5.596800 4.161045 7.013073 2.192350 5.836114 4.170136 8.274906 1.105297 6.195538 4.351261 3.868508 7.173178 7.107373 2.543832 2.497294 6.074009 5.088469 6.795554 4.335042 5.217130 3.907644 6.618798 8.491654 8.361640 9.168605 1.782162 1.783182 0.000000 1.6503194 0.6001610 0.5482953 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 6089 LenP2D= 20825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.401718456566 -542.506763261689 -0.105044805123 -542.760244967825 -0.253481706136 -542.766146068327 -0.005901100502 -542.769905509649 -0.003759441322 -542.769982505745 -0.000076996096 -542.769989387913 -0.000006882168 -542.770277157307 -0.000287769394 -542.770277674483 -0.000000517176 -542.770277653645 0.000000020838 -542.770277712530 -0.000000058885 -542.770277714280 -0.000000001751 -542.770277714467 -0.000000000186 -542.770277714468 -0.000000000002 -542.770277714467 0.000000000002 -542.770277714 15 5.408935069360e+02 -2.925957386961e+03 1.012193199754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01751685e-01 2.82455225e-01 -1.11893943e+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 8 8 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 0.000656167 -0.008485045 0.020209991 0.018090112 0.018246559 0.025642861 0.024089826 -0.011158915 0.001969006 -0.028377871 0.008348628 0.006037550 -0.003137192 -0.005147386 -0.013383454 -0.003112847 -0.008183832 -0.010139417 -0.000669522 0.006595239 0.003110237 0.000256890 -0.003518575 -0.001248617 -0.002373785 -0.004916205 -0.008192081 0.003123540 0.007727550 0.007785755 0.014788280 -0.000118196 0.002052566 -0.014657578 -0.005021029 -0.000863240 0.003530619 -0.008658242 -0.008314767 -0.000979534 0.004390579 -0.001453530 -0.004675730 -0.004324643 -0.003728826 -0.001953787 -0.007333173 0.001369877 -0.003781202 0.005745647 -0.001067525 -0.000182443 0.000390223 0.006776062 0.004629587 -0.004437349 -0.004542467 0.002419204 -0.001231189 0.005176137 -0.005844399 0.000109741 -0.004048913 0.005836930 -0.000382127 -0.004254968 -0.004034672 -0.004259621 0.003845018 0.005784475 0.002408825 -0.003183376 -0.005567994 0.003388305 -0.002620500 -0.003250927 0.013336537 -0.006799547 0.002134201 -0.005981507 -0.004291435 -0.002875065 0.005464764 -0.003125427 0.006684257 0.001824578 0.002667952 -0.002102429 0.005778151 0.002799194 0.002195909 0.002914566 -0.006285132 -0.006643021 -0.003512858 -0.001898986 0.028377871 0.007813717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.786047905904 -542.786064998820 -0.000017092916 -542.786064888238 0.000000110583 -542.786065235727 -0.000000347490 -542.786065252488 -0.000000016761 -542.786065255944 -0.000000003456 -542.786065256077 -0.000000000133 -542.786065256100 -0.000000000023 -542.786065256 8 5.399547953540e+02 -2.889348544104e+03 9.945613007395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 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 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 -18.761790 -18.736069 -9.953753 -9.947031 -9.946879 -9.900722 -9.885951 -9.882901 -9.878930 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|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 1.13243 0.85927 0.94354 0.95154 0.95465 1.26769 1.17065 0.20017 0.43673 0.39984 1.13235 0.85944 0.94375 0.92674 1.29139 0.95487 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12.2019 1.1036 13.6205 -48.0397 -6.0597 -20.5752 -467.2778 -427.3046 -161.1582 -3.8885 -1.4659 8.7457 0 -542.7860653 8.22E-9 4.838E-5 -0.6679492,0.8602915,-0.1923423,-1.5873076,-0.3725416,-1.5254452 C01 [X(C10H20O2)] -0.3820775 0.3312982 -1.099019 @ -0.000100555 0.000053428 -0.000155289 0.000044581 -0.000041546 -0.000002101 0.000008465 -0.000069758 0.000106400 0.000149947 -0.000084784 0.000167221 -0.000040648 0.000060934 -0.000061214 -0.000009187 0.000058302 -0.000066412 -0.000032050 0.000033704 0.000105657 -0.000031624 -0.000066516 -0.000007160 -0.000038774 -0.000079049 -0.000080705 0.000053873 0.000073817 0.000103810 0.000094068 -0.000014543 -0.000019891 -0.000063245 -0.000021540 0.000006066 -0.000021797 0.000006708 0.000012952 0.000020288 0.000001294 0.000002115 0.000011776 -0.000027278 0.000020204 -0.000017950 -0.000003943 -0.000024981 0.000022041 -0.000007475 -0.000043312 0.000027758 0.000005444 0.000005143 0.000005913 0.000029377 -0.000007358 0.000014168 -0.000010064 -0.000005384 -0.000004227 0.000039465 0.000040036 -0.000000959 0.000018091 0.000021652 -0.000018097 0.000005358 -0.000029894 -0.000002228 -0.000026250 -0.000049116 -0.000008388 -0.000018119 -0.000019428 -0.000055124 0.000046448 -0.000016582 -0.000025973 0.000008132 -0.000004256 -0.000020351 0.000000969 -0.000009641 -0.000022471 -0.000005180 -0.000016639 0.000021923 0.000013851 0.000000971 0.000016444 0.000007227 0.000002633 0.000022403 0.000013500 0.000024504 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000034774 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7927.inp" -scrdir="/scratch/" chk=000034774-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 000034774 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000365 0.000082 0.021252 0.006395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.611673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.0463626929 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140396 0.000000 1.500934 2.468521 0.000000 1.504595 3.146598 2.478495 0.000000 2.418755 1.476185 1.556313 2.463129 0.000000 2.416337 2.506666 2.436616 1.556567 1.546905 0.000000 2.437138 2.760237 1.544887 3.647366 2.613527 3.781318 0.000000 2.442327 4.655158 3.577304 1.548258 3.759044 2.590791 4.841458 0.000000 2.463618 3.785746 1.546568 3.378967 2.547308 3.177676 2.567177 3.955301 0.000000 2.451714 3.281061 3.461754 1.542347 3.287469 2.580943 4.174507 2.570253 4.686124 0.000000 3.861829 3.236136 2.603291 4.942367 3.229463 4.684679 1.544265 6.160553 3.136777 5.509348 0.000000 3.867007 5.450479 4.877042 2.605098 4.663745 3.199000 6.193077 1.545356 5.257876 3.159661 7.446165 0.000000 3.350611 2.119563 2.213274 3.418665 1.109252 2.213264 3.167879 4.527169 2.628642 4.348758 3.305064 5.332432 0.000000 3.346387 2.660263 3.403608 2.225680 2.212699 1.104831 4.587034 3.182342 4.239797 2.687952 5.400880 3.322370 2.741119 0.000000 2.940603 3.422927 2.870532 2.198260 2.181071 1.106121 4.370654 2.618712 3.050135 3.482980 5.160295 3.101685 2.412894 1.785598 0.000000 2.601924 3.801202 2.150042 4.038378 3.528498 4.481588 1.107271 4.995473 2.783914 4.585633 2.189742 6.462774 4.101415 5.376824 4.978398 0.000000 2.621869 2.415437 2.150783 3.602680 2.804823 3.862678 1.102852 4.953401 3.496045 3.705135 2.176546 6.202369 3.557480 4.474814 4.673942 1.780016 0.000000 2.629974 5.257522 4.010529 2.163223 4.492285 3.520608 5.044717 1.106955 4.422771 2.784147 6.482433 2.184202 5.350188 4.124897 3.664834 4.984380 5.101404 0.000000 2.617258 4.957959 3.466475 2.161281 3.796804 2.785362 4.843555 1.107683 3.394271 3.502408 6.037549 2.186015 4.360932 3.574330 2.421782 4.939297 5.194418 1.773216 0.000000 2.668651 4.610530 2.174022 3.838525 3.495611 4.015226 2.799628 4.190800 1.103705 5.091960 3.484080 5.618040 3.706692 5.110673 3.901720 2.560360 3.772815 4.404228 3.579474 0.000000 2.741710 4.176282 2.204989 3.219416 2.747666 2.877063 3.531671 3.472619 1.104826 4.698394 4.152835 4.607691 2.742208 3.920581 2.392291 3.783993 4.335716 4.102403 2.721630 1.783903 0.000000 3.444071 4.017274 2.208533 4.311781 2.890121 3.820394 2.846550 4.985215 1.105173 5.555552 2.825327 6.203452 2.574466 4.783097 3.650721 3.182581 3.853297 5.513278 4.399759 1.792608 1.790592 0.000000 2.680823 4.129615 3.949319 2.178822 4.137539 3.527573 4.461812 2.792713 5.119028 1.104416 5.917466 3.490208 5.227800 3.762412 4.331310 4.627590 3.959191 2.549952 3.764973 5.302850 5.202709 6.067425 0.000000 2.681639 2.540650 3.313396 2.176446 3.004937 2.780439 3.717208 3.516776 4.744547 1.102712 4.922283 4.172544 4.069996 2.802819 3.842641 4.282141 3.039581 3.767879 4.317374 5.227498 4.951687 5.467332 1.791688 0.000000 3.437083 3.852988 4.369276 2.205266 3.903253 2.906855 5.188478 2.872258 5.512219 1.106200 6.442674 2.876837 4.865333 2.623013 3.716638 5.665775 4.703509 3.204281 3.886514 5.999990 5.364431 6.355439 1.793303 1.796063 0.000000 3.902247 0.990212 3.324819 3.568984 2.019721 2.675246 3.744746 5.016692 4.524835 3.569347 4.090454 5.553482 2.409181 2.425790 3.556803 4.789924 3.371420 5.723329 5.375038 5.432059 4.750573 4.705311 4.538296 2.848936 3.868868 0.000000 4.256048 4.037689 2.923826 5.397424 3.681192 5.073955 2.215148 6.436370 2.871661 6.197737 1.105606 7.756935 3.529913 5.891746 5.329985 2.552857 3.112817 6.779313 6.122809 3.114760 3.892968 2.276120 6.600034 5.746482 7.130304 4.851929 0.000000 4.213835 2.706001 2.862918 5.011455 2.911588 4.454757 2.192580 6.335019 3.509056 5.519645 1.104496 7.466370 2.791450 4.999998 4.962094 3.108618 2.539721 6.806265 6.260448 4.128964 4.363372 3.094528 6.101505 4.839623 6.329137 3.391341 1.795874 0.000000 4.622871 3.936348 3.545559 5.763606 4.200714 5.639628 2.185939 7.012686 4.143780 6.135738 1.105382 8.326310 4.343806 6.301245 6.197370 2.539723 2.492609 7.225651 6.960747 4.322556 5.196369 3.849957 6.432125 5.450966 7.098322 4.769769 1.781348 1.782463 0.000000 4.261067 5.615079 5.378666 2.923543 5.098458 3.668913 6.547309 2.207369 6.002834 2.898600 7.859521 1.104739 5.879777 3.569381 3.846220 6.834040 6.372202 2.532226 3.114161 6.358507 5.479221 6.959566 3.118742 3.930130 2.337340 5.651028 8.300392 7.852862 8.659745 0.000000 4.219831 5.240020 4.937470 2.864133 4.415754 2.876235 6.344513 2.206919 5.265646 3.524025 7.440605 1.106484 4.915382 2.790302 2.611885 6.769965 6.387537 3.114588 2.580848 5.811643 4.520729 6.082713 4.129557 4.377541 3.123531 5.187878 7.727694 7.314045 8.384129 1.787584 0.000000 4.633690 6.487446 5.674398 3.551250 5.596801 4.161045 7.013073 2.192350 5.836114 4.170136 8.274907 1.105297 6.195538 4.351262 3.868508 7.173179 7.107373 2.543832 2.497294 6.074009 5.088470 6.795554 4.335042 5.217131 3.907644 6.618798 8.491653 8.361640 9.168605 1.782163 1.783182 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/rA:32OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s4s5;s3;s4;s3;s4;s7;s8;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s2;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6503195 0.6001609 0.5482952 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= 6328 NPrTT= 31188 LenC2= 6089 LenP2D= 20825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.67D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.441443720067 -542.535149090695 -0.093705370628 -542.770677042971 -0.235527952276 -542.780607961167 -0.009930918196 -542.785676650628 -0.005068689461 -542.785853739437 -0.000177088809 -542.785861624175 -0.000007884738 -542.786011933045 -0.000150308869 -542.786012214191 -0.000000281147 -542.786012217894 -0.000000003702 -542.786012255011 -0.000000037117 -542.786012255968 -0.000000000957 -542.786012256113 -0.000000000144 -542.786012256122 -0.000000000009 -542.786012256123 -0.000000000001 -542.786012256 15 5.399549455045e+02 -2.889348689758e+03 9.945613693045e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049470. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.02D+02 2.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 1.06D+01 4.07D-01. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.26D-02 1.06D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.03D-06 1.03D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.05D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 5.42D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.706 2.610 106.940 0.513 -1.082 99.578 182.927 3.537 174.062 0.904 0.834 170.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1553.800S Mon May 8 17:26:40 2017 -18.76179 -18.73607 -9.95375 -9.94703 -9.94688 -9.90072 -9.88595 -9.88290 -9.87893 -9.87537 -9.87081 -9.86934 -0.93447 -0.90574 -0.72853 -0.71076 -0.67572 -0.64837 -0.62595 -0.58971 -0.55963 -0.55193 -0.48848 -0.47690 -0.45377 -0.42711 -0.41229 -0.40169 -0.39174 -0.37843 -0.35826 -0.35283 -0.35078 -0.34872 -0.33100 -0.32946 -0.32064 -0.31436 -0.30686 -0.29634 -0.29351 -0.28699 -0.28220 -0.27012 -0.26303 -0.24824 -0.22015 -0.18339 0.03564 0.06965 0.08018 0.08636 0.09206 0.10933 0.11226 0.11743 0.12504 0.12888 0.13305 0.13981 0.14363 0.14799 0.15480 0.16018 0.16934 0.17434 0.17819 0.18117 0.19320 0.19587 0.20355 0.20715 0.21443 0.21829 0.22483 0.23093 0.23804 0.24297 0.24881 0.26290 0.27265 0.29126 0.29533 0.30453 0.30770 0.32072 0.33935 0.34712 0.37034 0.37327 0.38298 0.38438 0.39110 0.40256 0.40606 0.41982 0.44297 0.45286 0.45618 0.46944 0.48559 0.49444 0.50899 0.52148 0.52739 0.54391 0.57947 0.59705 0.66472 0.68081 0.70239 0.75295 0.80180 0.86196 0.87310 0.89074 0.92498 0.92896 0.94075 0.95909 0.96988 1.00055 1.02127 1.03551 1.05218 1.06329 1.07351 1.07592 1.08765 1.11328 1.11898 1.14825 1.15969 1.17191 1.17295 1.18103 1.19333 1.21616 1.22681 1.23438 1.25501 1.29593 1.33755 1.40794 1.42759 1.45078 1.76427 1.85899 22.43422 22.53464 22.58245 22.60600 22.62557 22.64548 22.67443 22.67590 22.69043 22.69287 41.52895 41.63302 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 O O 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 -0.316492 -0.446521 0.371485 0.434998 -0.191918 -0.632929 -0.397363 -0.424534 -0.767509 -0.770924 -0.731042 -0.713820 0.222784 0.236122 0.230652 0.206425 0.241865 0.219944 0.206435 0.237375 0.217708 0.215688 0.225699 0.256877 0.199541 0.336780 0.208306 0.245214 0.216065 0.223494 0.220336 0.219261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.316492 -0.109741 0.371485 0.434998 0.030866 -0.166155 0.050927 0.001844 -0.096738 -0.088807 -0.061457 -0.050730 0.00000 3.81468789e-01 2.41053794e-01 1.12243533e+00 1.33706340e+02 2.60983748e+00 1.06940339e+02 5.13309559e-01 -1.08202192e+00 9.95776886e+01 -13.9023 -5.7294 -0.0005 0.0002 0.0005 19.6982 38.9953 84.1863 100.2607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.2434 84.1415 100.2262 139.2796 148.2210 196.5447 202.9428 228.8190 251.9249 260.1522 269.6929 278.8211 284.6616 320.9398 327.1369 360.7013 368.3889 404.1181 444.9145 466.3471 530.4682 589.3978 634.0448 737.0834 774.4415 779.6864 802.3463 820.6754 851.8412 897.9961 914.4651 921.7657 937.4657 985.5011 1003.8616 1015.6153 1021.0902 1034.9350 1050.5350 1059.5928 1095.6413 1101.9573 1126.7699 1189.8231 1191.3866 1205.8541 1229.3051 1233.1597 1275.6784 1293.8074 1303.8626 1317.5186 1323.1900 1329.3805 1370.3675 1379.1941 1380.0497 1386.2005 1387.4721 1455.4645 1456.6601 1463.1186 1467.1089 1470.8687 1475.1775 1479.6549 1486.2960 1486.5857 1488.0249 1489.9218 2975.3839 2977.0560 2981.5907 2982.4374 2985.1561 2985.7816 3002.4338 3005.2021 3037.5727 3061.1516 3063.0299 3069.3916 3075.7708 3076.4750 3079.0283 3080.8152 3091.1837 3093.1870 3101.4674 3565.5880 3.5769 2.3091 2.1463 3.0899 2.0041 1.0377 1.6895 1.2367 1.3957 1.7299 1.5128 2.0907 1.6863 2.3710 2.8262 2.6144 2.2858 3.1965 2.0355 3.7278 3.0166 3.1654 3.2851 5.4200 1.2648 1.1839 4.5137 2.3734 2.3718 1.7150 1.8799 1.9188 2.1440 1.9836 1.7162 1.5816 1.9274 1.8010 2.1118 1.9588 1.8305 1.9729 1.4541 1.8952 1.7720 1.7364 2.0178 1.9243 1.5273 1.4668 1.5779 1.4421 1.5842 1.5390 1.4765 1.2405 1.2273 1.2201 1.2032 1.0752 1.0663 1.0662 1.0623 1.0654 1.0601 1.0487 1.0555 1.0660 1.0502 1.0521 1.0806 1.0359 1.0356 1.0385 1.0446 1.0505 1.0646 1.0642 1.1006 1.1026 1.0980 1.0991 1.0980 1.0984 1.0985 1.0991 1.1002 1.0997 1.0998 1.0661 0.0031 0.0096 0.0127 0.0353 0.0259 0.0236 0.0410 0.0381 0.0522 0.0690 0.0648 0.0958 0.0805 0.1439 0.1782 0.2004 0.1828 0.3076 0.2374 0.4777 0.5001 0.6479 0.7781 1.7349 0.4469 0.4241 1.7120 0.9418 1.0140 0.8148 0.9262 0.9606 1.1102 1.1351 1.0190 0.9612 1.1840 1.1366 1.3732 1.2958 1.2947 1.4115 1.0877 1.5808 1.4819 1.4876 1.7966 1.7241 1.4644 1.4466 1.5805 1.4749 1.6342 1.6024 1.6336 1.3903 1.3771 1.3813 1.3647 1.3419 1.3331 1.3447 1.3472 1.3580 1.3592 1.3528 1.3738 1.3880 1.3701 1.3760 5.6365 5.4094 5.4241 5.4426 5.4845 5.5179 5.6543 5.6627 5.9831 6.0877 6.0694 6.1006 6.1199 6.1253 6.1357 6.1466 6.1941 6.1994 6.2330 7.9855 0.7511 0.1513 0.0554 1.0637 0.0627 0.2647 3.3878 3.6249 8.4608 37.8776 6.7189 29.5379 64.1422 6.2599 5.1716 0.7854 0.5595 0.4970 0.4466 10.5637 6.6735 0.4085 4.5296 6.2505 4.1315 11.4478 40.5103 10.0392 13.9548 5.3533 17.7298 18.1954 14.9228 42.3757 20.1792 25.0891 1.4038 27.7268 19.8668 8.6067 43.8519 16.0812 63.9594 12.9903 3.6068 3.8728 5.4197 4.3826 18.6259 13.4600 6.5558 4.4012 15.7220 0.1628 11.1506 6.3055 28.1453 22.4417 17.3239 10.7376 4.3947 2.7410 12.9659 13.2972 5.0775 11.9064 6.2625 6.7423 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