Gaussian 09 GINC-KIMIK2022 CBGUSER 000184031 EM64L-G09RevD.01 14-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 214.1106999999999 0 1 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2781.inp" -scrdir="/scratch/" chk=000184031.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184031 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 16 2 7 8 9 13 6 13 13 14 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 15 16 28 29 30 31 32 33 1.4557 1.4928 1.5012 1.4586 1.381 1.4215 1.3976 1.1987 1.304 1.5721 1.5331 1.509 1.5091 1.5125 1.1035 1.1116 1.0996 1.1002 1.0974 1.1054 1.098 1.0973 1.097 1.0987 1.0985 1.4985 1.4938 1.0993 1.1041 1.1002 1.0984 1.1008 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 6 4 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 17 7 7 7 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 3 3 4 6 6 15 14 14 14 28 28 29 14 14 14 31 31 32 1 2 3 4 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 15 15 15 15 15 15 16 16 16 16 16 16 7 8 13 13 14 8 9 10 9 10 10 7 11 12 11 12 12 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 92.27 92.1493 115.7758 109.0111 111.8742 88.005 105.7182 110.1851 118.2514 117.7494 112.8702 87.5043 109.4259 109.2055 117.6356 116.4237 113.1499 111.6512 109.5502 100.7538 113.9967 110.3382 109.7474 110.9913 111.8112 111.7384 106.9709 108.1274 106.9631 111.2561 111.9472 111.9725 108.0781 106.9873 106.3139 111.5438 111.086 111.808 107.5301 108.3939 106.2325 102.7082 126.6265 130.6513 115.8872 126.6741 117.4362 111.0828 112.6915 110.8123 107.225 107.9514 106.84 112.1757 110.9908 112.0781 107.373 107.2473 106.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 2 1 1 1 13 13 13 9 9 13 6 6 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 6 6 6 16 16 16 6 6 6 15 15 15 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 2 7 7 7 8 8 8 9 9 9 13 13 6 13 13 14 14 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 15 15 15 15 15 15 16 16 16 16 16 16 8 8 9 10 7 11 12 7 17 18 4 5 14 3 5 15 16 2 11 12 2 11 12 2 11 12 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 -2.1115 2.016 -116.8147 120.9347 2.0052 120.4912 -115.156 -81.4262 45.8233 161.4431 178.0313 -3.2179 -170.777 -176.7666 4.5548 -178.9314 0.4751 -1.9552 -112.6232 108.2891 104.8434 -5.8246 -144.9123 -113.7822 135.5498 -3.5379 -146.4622 88.7312 -35.2857 117.2126 -7.594 -131.6109 -25.9482 -150.7548 85.2283 -34.2203 85.1396 -155.0006 64.4939 -176.1462 -56.2864 -152.146 -32.7862 87.0737 -159.1362 -38.0899 81.1947 -61.5204 59.5259 178.8105 78.8483 -160.1054 -40.8208 170.8917 -69.1548 49.3332 73.9067 -166.1398 -47.6518 -66.9696 52.9839 171.472 124.5596 4.2151 -115.4456 -54.9041 -175.2485 65.0908 137.6916 -102.1927 16.9716 -42.9101 77.2057 -163.6301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 43165 LenC2= 7532 LenP2D= 24449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.95D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00495 0.00605 0.00635 0.00736 0.00788 0.00841 0.01006 0.01146 0.01277 0.01604 0.02033 0.02962 0.03356 0.03569 0.05173 0.05593 0.05613 0.05681 0.05732 0.05881 0.05915 0.06007 0.06089 0.07177 0.07278 0.07409 0.07530 0.07669 0.08054 0.08852 0.11420 0.11865 0.12267 0.13133 0.14374 0.14991 0.15606 0.15907 0.15968 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16012 0.16022 0.16087 0.16098 0.16259 0.19312 0.21793 0.23974 0.24634 0.25001 0.25062 0.25589 0.26036 0.27495 0.29396 0.30564 0.30907 0.31470 0.31744 0.32357 0.32501 0.32581 0.32939 0.33097 0.33233 0.33245 0.33340 0.33515 0.33603 0.33654 0.33726 0.33781 0.33822 0.33853 0.33866 0.33892 0.33973 0.33996 0.34252 0.34574 0.36678 0.42110 0.45637 0.47841 0.49551 0.69583 0.99845 RFO step: Lambda=-3.26214333D-07. 1 2 3 0.00212588 0.00000412 0.00000000 0.00000209 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.96654 2.90133 2.92244 2.81850 2.62559 2.85805 2.63788 2.34877 2.48566 2.97594 2.91069 2.89183 2.89266 2.88026 2.08073 2.08381 2.08298 2.08511 2.08679 2.08608 2.08602 2.08661 2.08765 2.08805 2.08070 2.86403 2.85531 2.09012 2.08091 2.09003 2.08663 2.09251 2.07755 1.54585 1.54521 2.00372 1.93461 1.89924 1.54899 1.84402 1.90169 2.09425 2.02803 1.97350 1.53582 1.88550 1.92805 2.02207 2.07087 1.96400 1.99140 1.90101 1.79608 1.95966 1.89007 1.91804 1.90729 1.92128 1.95465 1.89458 1.89919 1.88575 1.93249 1.93743 1.90377 1.91661 1.89544 1.87671 1.90829 1.91599 1.95817 1.88771 1.90538 1.88690 1.83022 2.20440 2.24857 1.98472 2.22664 2.07178 1.92242 1.93783 1.92238 1.90454 1.87417 1.90121 1.92052 1.91294 1.95359 1.87101 1.91824 1.88538 0.32861 -0.32245 -2.43210 1.72567 -0.32017 1.71463 -2.41348 -1.26011 0.94469 2.97960 -3.10191 0.04074 -3.08444 -3.11258 0.02791 -3.13254 -0.00105 0.32760 -1.57655 2.28779 2.20209 0.29794 -2.12090 -1.60230 2.77673 0.35789 -2.62119 1.48817 -0.63274 1.95519 -0.21864 -2.33955 -0.54275 -2.71658 1.44569 -0.81928 1.25989 -2.92501 0.89533 2.97450 -1.21040 -2.86409 -0.78492 1.31337 -3.00629 -0.87276 1.19205 -1.31833 0.81520 2.88000 1.14375 -3.00591 -0.94110 3.09392 -1.12105 0.97740 1.36099 -2.85398 -0.75553 -1.08035 0.98787 3.08632 2.16252 0.05085 -2.05659 -0.96995 -3.08161 1.09413 2.44196 -1.78787 0.30363 -0.71017 1.34318 -2.84851 0.00003 -0.00001 0.00002 0.00005 -0.00009 0.00001 -0.00002 0.00008 0.00010 -0.00004 0.00002 -0.00005 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00000 0.00022 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00007 -0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 0.00008 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00007 0.00004 0.00002 -0.00004 -0.00007 0.00019 0.00000 0.00005 0.00008 -0.00017 0.00010 -0.00001 0.00002 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00018 0.00004 0.00039 0.00010 -0.00005 0.00020 -0.00022 -0.00005 0.00009 0.00011 0.00022 -0.00013 0.00003 -0.00021 0.00003 0.00009 -0.00021 0.00012 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00008 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00015 -0.00007 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00003 -0.00045 0.00041 0.00062 0.00043 0.00041 0.00051 0.00062 -0.00011 -0.00024 -0.00025 0.00024 0.00019 0.00025 -0.00012 -0.00006 0.00059 0.00049 -0.00042 -0.00073 -0.00054 -0.00045 -0.00076 -0.00057 -0.00069 -0.00100 -0.00081 0.00135 0.00157 0.00156 0.00134 0.00156 0.00155 0.00162 0.00184 0.00183 0.00032 0.00037 0.00037 0.00052 0.00058 0.00058 0.00019 0.00025 0.00024 0.00029 0.00027 0.00028 0.00055 0.00053 0.00055 0.00027 0.00026 0.00027 0.00014 0.00016 0.00013 0.00018 0.00020 0.00017 0.00036 0.00038 0.00035 0.00001 -0.00002 0.00000 0.00010 0.00007 0.00009 0.00008 0.00002 0.00005 -0.00003 -0.00009 -0.00006 0.00002 -0.00020 0.00009 0.00011 -0.00029 -0.00036 0.00004 -0.00001 -0.00005 -0.00006 -0.00003 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0.00022 0.00001 -0.00020 -0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00106 0.00101 0.00124 0.00168 0.00103 0.00124 0.00115 0.00143 0.00171 0.00156 -0.00043 -0.00004 -0.00362 -0.00157 -0.00197 0.00209 0.00069 -0.00103 -0.00145 -0.00144 -0.00151 -0.00194 -0.00193 -0.00170 -0.00212 -0.00211 0.00091 0.00069 0.00091 0.00094 0.00073 0.00095 0.00086 0.00064 0.00086 0.00020 0.00020 0.00023 0.00099 0.00099 0.00102 0.00081 0.00081 0.00084 0.00120 0.00115 0.00135 0.00155 0.00150 0.00170 0.00152 0.00147 0.00167 -0.00066 -0.00062 -0.00071 -0.00052 -0.00048 -0.00057 -0.00058 -0.00054 -0.00063 0.00006 -0.00009 0.00009 0.00133 0.00118 0.00136 0.00143 0.00145 0.00142 -0.00003 -0.00001 -0.00005 2.96662 2.90116 2.92255 2.81857 2.62523 2.85787 2.63792 2.34881 2.48570 2.97571 2.91076 2.89167 2.89259 2.88037 2.08075 2.08380 2.08296 2.08514 2.08676 2.08611 2.08603 2.08657 2.08764 2.08806 2.08066 2.86400 2.85529 2.09013 2.08091 2.09002 2.08662 2.09251 2.07755 1.54596 1.54534 2.00384 1.93459 1.89953 1.54932 1.84347 1.90207 2.09401 2.02850 1.97323 1.53594 1.88581 1.92765 2.02220 2.07078 1.96397 1.99175 1.90093 1.79604 1.95972 1.88985 1.91796 1.90748 1.92130 1.95442 1.89448 1.89918 1.88589 1.93223 1.93744 1.90389 1.91671 1.89539 1.87681 1.90841 1.91609 1.95799 1.88764 1.90546 1.88688 1.83032 2.20448 2.24838 1.98468 2.22671 2.07175 1.92264 1.93784 1.92218 1.90454 1.87418 1.90117 1.92058 1.91290 1.95358 1.87101 1.91822 1.88538 0.32754 -0.32145 -2.43086 1.72736 -0.31914 1.71587 -2.41233 -1.25868 0.94640 2.98115 -3.10234 0.04070 -3.08806 -3.11416 0.02593 -3.13045 -0.00036 0.32658 -1.57800 2.28635 2.20058 0.29600 -2.12283 -1.60400 2.77461 0.35578 -2.62028 1.48887 -0.63183 1.95613 -0.21791 -2.33861 -0.54189 -2.71593 1.44656 -0.81908 1.26009 -2.92478 0.89633 2.97549 -1.20937 -2.86328 -0.78412 1.31420 -3.00509 -0.87161 1.19340 -1.31678 0.81670 2.88171 1.14526 -3.00444 -0.93944 3.09325 -1.12167 0.97669 1.36047 -2.85446 -0.75610 -1.08093 0.98733 3.08569 2.16258 0.05077 -2.05650 -0.96862 -3.08043 1.09548 2.44340 -1.78643 0.30504 -0.71020 1.34316 -2.84856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000030 0.008294 0.002126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.333924e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 15 16 16 16 2 7 8 9 13 6 13 13 14 8 9 10 11 12 17 18 19 20 21 22 23 24 25 26 27 15 16 28 29 30 31 32 33 1.5698 1.5353 1.5465 1.4915 1.3894 1.5124 1.3959 1.2429 1.3154 1.5748 1.5403 1.5303 1.5307 1.5242 1.1011 1.1027 1.1023 1.1034 1.1043 1.1039 1.1039 1.1042 1.1047 1.1049 1.1011 1.5156 1.511 1.106 1.1012 1.106 1.1042 1.1073 1.0994 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 9 6 4 1 1 1 8 8 9 2 2 2 7 7 11 3 3 3 7 7 17 7 7 7 19 19 20 8 8 8 22 22 23 8 8 8 25 25 26 3 3 4 6 6 15 14 14 14 28 28 29 14 14 14 31 31 32 1 2 3 4 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 15 15 15 15 15 15 16 16 16 16 16 16 7 8 13 13 14 8 9 10 9 10 10 7 11 12 11 12 12 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 4 5 5 15 16 16 28 29 30 29 30 30 31 32 33 32 33 33 88.5706 88.5339 114.8049 110.845 108.8185 88.7506 105.6547 108.9587 119.9919 116.1977 113.0733 87.9961 108.0309 110.4694 115.8562 118.6519 112.5291 114.0989 108.9201 102.908 112.2802 108.2931 109.8957 109.2796 110.0814 111.9934 108.5514 108.8156 108.0458 110.7237 111.0067 109.0778 109.8139 108.601 107.5278 109.3371 109.7783 112.1951 108.1578 109.1705 108.1116 104.8638 126.3027 128.8334 113.7162 127.5771 118.7042 110.1466 111.0296 110.1444 109.1222 107.3818 108.9312 110.0375 109.6031 111.9323 107.2012 109.9069 108.0246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 2 2 2 1 1 1 13 13 13 9 9 13 6 6 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 11 11 11 6 6 6 16 16 16 6 6 6 15 15 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 2 7 7 7 8 8 8 9 9 9 13 13 6 13 13 14 14 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 15 15 15 15 15 15 16 16 16 16 16 8 8 9 10 7 11 12 7 17 18 4 5 14 3 5 15 16 2 11 12 2 11 12 2 11 12 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 18.8278 -18.4753 -139.349 98.8738 -18.3444 98.2408 -138.282 -72.1993 54.1267 170.7183 -177.7264 2.3345 -176.7253 -178.3379 1.5991 -179.4814 -0.0602 18.7702 -90.3298 131.081 126.1704 17.0704 -121.5188 -91.8049 159.095 20.5058 -150.1829 85.2661 -36.2535 112.024 -12.527 -134.0466 -31.0974 -155.6483 82.832 -46.9413 72.1862 -167.5907 51.2989 170.4263 -69.3505 -164.1002 -44.9727 75.2504 -172.2475 -50.0054 68.2994 -75.5349 46.7073 165.0121 65.5319 -172.2259 -53.9212 177.2684 -64.2315 56.0007 77.9789 -163.521 -43.2887 -61.8993 56.6008 176.833 123.903 2.9137 -117.834 -55.5741 -176.5634 62.6889 139.9143 -102.4377 17.3966 -40.6898 76.9583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455652 0.000000 3.644092 4.463179 0.000000 5.641404 6.278053 2.170226 0.000000 4.663529 4.794560 2.306409 2.360742 0.000000 6.719064 7.144979 3.452827 1.421544 2.678548 0.000000 1.492765 2.125890 2.475534 4.272252 3.287728 5.269624 0.000000 2.129874 1.501177 3.660510 5.147502 3.501472 5.845714 1.572069 0.000000 2.412240 3.177191 1.458613 3.543849 2.753728 4.686672 1.533149 2.665268 0.000000 2.461738 3.244891 2.728579 4.073820 3.773210 5.059765 1.509050 2.637759 2.534977 0.000000 3.236738 2.457220 3.951550 5.229920 3.111436 5.737916 2.636243 1.509127 3.000914 3.868982 0.000000 3.184098 2.456616 4.623275 5.713314 4.180403 6.195011 2.622068 1.512490 3.934213 2.948987 2.521865 0.000000 4.536852 5.023060 1.381050 1.397625 1.198714 2.295330 3.152544 3.879119 2.405575 3.353016 3.855491 4.614851 0.000000 7.836196 8.363794 4.427554 2.258826 3.963666 1.303953 6.413164 7.097123 5.776984 6.055560 7.035965 7.409290 3.456737 0.000000 9.068669 9.449767 5.789090 3.647406 4.896856 2.377428 7.604418 8.088951 7.060853 7.251597 7.906476 8.242645 4.668588 1.498537 0.000000 8.208941 8.957946 4.698163 2.728503 4.916219 2.501735 6.892652 7.836424 6.145999 6.412934 7.926933 8.250132 4.111186 1.493842 2.557357 0.000000 2.951549 3.310125 2.103001 3.876506 2.547681 4.833769 2.223615 2.756407 1.103536 3.463036 2.508162 4.147945 2.592854 5.984102 7.164737 6.500198 0.000000 2.471137 3.557159 1.992034 4.143315 3.765461 5.425268 2.184209 3.466382 1.111572 3.009716 3.899348 4.764316 3.232888 6.389485 7.761487 6.527269 1.811711 0.000000 2.546607 3.229309 3.806098 5.126638 4.778346 6.058457 2.162245 2.949982 3.443561 1.099632 4.383615 2.916739 4.439003 7.022625 8.171357 7.357255 4.336259 3.775807 0.000000 2.946685 4.039430 2.488775 3.823373 4.108982 4.985098 2.172885 3.582763 2.632743 1.100207 4.693916 4.044946 3.379324 5.823827 7.135905 5.928373 3.704714 2.793354 1.768023 0.000000 3.390997 3.886258 2.856884 3.613073 3.355493 4.364086 2.169868 2.899916 3.032252 1.097438 3.947956 2.861090 3.023321 5.360997 6.437760 5.872997 3.814630 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6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13271 0.85885 0.98438 0.94926 0.94484 1.11870 1.23553 0.21617 0.34802 0.40545 1.13273 0.85884 0.98515 0.95053 1.08081 1.05958 1.15447 0.34758 0.29417 0.33077 1.13234 0.85931 0.95098 0.87876 1.03166 1.20812 1.20105 0.21395 0.37957 0.37226 1.13249 0.85909 0.96742 0.90751 1.00956 1.19297 1.18642 0.22225 0.38407 0.38095 1.13245 0.85920 0.97636 0.82273 1.24030 1.07031 1.10586 0.38066 0.24325 0.35450 1.16020 0.82973 0.93594 0.79126 0.92946 0.97011 0.88467 0.04193 0.22903 0.20391 1.17448 0.81377 0.76075 0.46438 0.77978 0.88544 0.85109 -0.03434 0.00242 -0.00226 1.17450 0.81383 0.76265 0.44302 0.70780 0.91430 0.88547 0.00463 0.00810 -0.00258 1.17440 0.81400 0.74717 0.67137 0.68272 0.98424 0.93296 0.04902 0.23126 0.16148 1.17416 0.81426 0.72439 0.71264 0.93754 0.88908 0.92209 0.20942 0.16721 0.20776 1.17416 0.81424 0.72243 0.71497 0.95409 0.86767 0.92944 0.23604 0.13260 0.23186 1.17418 0.81426 0.72740 0.68772 0.93098 0.93861 0.87253 0.22877 0.22133 0.12577 1.17443 0.81419 0.80938 0.11506 0.82613 0.84666 0.81420 0.07718 0.11302 0.12025 1.17447 0.81416 0.78281 0.31347 0.87540 0.83638 0.83027 -0.01989 0.11267 0.08949 1.17418 0.81434 0.72772 0.70588 0.91218 0.92354 0.90851 0.19930 0.19217 0.18214 1.17415 0.81437 0.72585 0.69963 0.93910 0.89727 0.91935 0.22074 0.16521 0.20195 0.51167 0.23666 0.50579 0.23051 0.50809 0.24624 0.50894 0.23441 0.51074 0.26617 0.50016 0.21765 0.51148 0.25802 0.51203 0.26224 0.51007 0.26936 0.51031 0.25577 0.51181 0.25333 0.50803 0.26233 0.50540 0.23347 0.50768 0.25691 0.50793 0.25672 0.50480 0.24825 0.50432 0.22081 5.4130 -0.5875 1.3471 5.6089 -93.4789 -95.9559 -92.0601 -6.6086 -4.6521 -3.1118 0.3527 -2.1243 1.7716 -6.6086 -4.6521 -3.1118 301.9836 19.5739 -10.5958 21.5405 21.6523 39.8457 21.0580 11.6133 -0.2709 3.0654 -5497.6088 -666.9884 -624.7924 -91.2170 -162.9436 -7.5388 -77.1002 -68.7473 -70.3168 -993.7041 -981.8099 -212.1190 -33.9375 -34.0741 -3.0034 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 0 214.1106999999999 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569824 0.000000 3.755485 4.676174 0.000000 5.771967 6.402491 2.207721 0.000000 4.568206 4.735178 2.349494 2.381025 0.000000 6.882418 7.253162 3.583596 1.512415 2.749945 0.000000 1.535315 2.168247 2.544210 4.348751 3.129354 5.381367 0.000000 2.175257 1.546488 3.705339 5.146686 3.259849 5.849912 1.574798 0.000000 2.450687 3.442264 1.491486 3.596648 2.773857 4.818392 1.540273 2.697676 0.000000 2.495115 3.038336 2.847820 4.253749 3.622066 5.263380 1.530288 2.636202 2.561588 0.000000 3.026070 2.490027 4.121957 5.482103 3.328975 6.078888 2.631672 1.530729 3.039385 3.978831 0.000000 3.464953 2.522559 4.465330 5.368729 3.442662 5.747856 2.665494 1.524168 3.859184 3.020185 2.540488 0.000000 4.567460 5.106686 1.389403 1.395906 1.242916 2.395506 3.129083 3.812735 2.427701 3.372750 4.092618 4.190024 0.000000 7.994873 8.464818 4.509840 2.302387 4.046145 1.315356 6.515506 7.105520 5.876831 6.253013 7.371607 6.993161 3.523729 0.000000 9.228617 9.528393 5.897405 3.710670 5.006348 2.372925 7.713808 8.098534 7.184711 7.448187 8.293501 7.779862 4.766950 1.515582 0.000000 8.362663 9.067904 4.721818 2.734684 4.973639 2.537161 6.980496 7.842457 6.198754 6.604626 8.196951 7.902910 4.128150 1.510963 2.603787 0.000000 2.932834 3.657517 2.121766 3.908224 2.675981 4.958112 2.206992 2.778474 1.101077 3.489193 2.523585 4.010804 2.654751 6.077644 7.294429 6.533499 0.000000 2.465459 3.818409 2.043351 4.242353 3.825508 5.605936 2.157457 3.477094 1.102705 2.981814 3.831908 4.744138 3.287457 6.539644 7.931325 6.636403 1.804082 0.000000 2.618130 2.797276 3.942567 5.280863 4.487579 6.181219 2.161170 2.818864 3.487970 1.102266 4.317462 2.953419 4.399167 7.172048 8.286860 7.564106 4.335833 3.828081 0.000000 2.838988 3.789798 2.788094 4.292708 4.203586 5.492188 2.172274 3.569486 2.705241 1.103394 4.790985 4.115574 3.636562 6.327838 7.636837 6.422338 3.779916 2.756057 1.790635 0.000000 3.468048 3.781319 2.782635 3.599493 3.107249 4.413206 2.197027 2.998214 2.967718 1.104281 4.255042 2.954240 2.883278 5.386144 6.495786 5.850806 3.797258 3.607504 1.794321 1.786565 0.000000 3.802449 3.463752 3.819297 4.825571 2.563198 5.261648 3.024202 2.181202 3.065366 4.263625 1.103907 2.849690 3.489190 6.556860 7.403112 7.472091 2.388311 4.008844 4.787469 5.052627 4.294729 0.000000 2.804988 2.657278 4.186338 5.820861 3.900847 6.596611 2.810053 2.184750 2.896254 4.314497 1.103875 3.495884 4.442732 7.843805 8.871118 8.527532 2.237905 3.430733 4.706759 4.937138 4.780279 1.806450 0.000000 3.732594 2.781195 5.202845 6.443976 4.178044 6.896406 3.550019 2.160383 4.130173 4.787085 1.104186 2.733016 5.073881 8.207022 9.011540 9.130171 3.608975 4.883931 4.933094 5.678756 5.043745 1.793167 1.780995 0.000000 4.184700 3.480185 4.224077 4.707024 2.712174 4.864996 3.064765 2.158388 3.928356 3.358028 2.798259 1.104739 3.620486 6.119707 6.800452 7.152465 3.991199 4.944876 3.554240 4.410174 2.954285 2.659682 3.831435 3.086083 0.000000 4.078160 2.796170 5.485046 6.370771 4.295490 6.639993 3.575748 2.164199 4.760200 4.040925 2.763113 1.104949 5.172068 7.902047 8.580892 8.893958 4.759092 5.614307 3.814433 5.129313 4.038114 3.185735 3.742722 2.492719 1.789462 0.000000 3.595836 2.764337 4.703454 5.567891 4.006103 5.991496 2.856956 2.191651 4.224955 2.653655 3.507237 1.101059 4.533910 7.148536 7.955500 7.963049 4.627528 4.998796 2.289707 3.734255 2.563271 3.864878 4.348620 3.744578 1.797679 1.785961 0.000000 9.792994 10.090648 6.527751 4.349869 5.772024 3.131597 8.275939 8.710772 7.855726 7.820158 9.054526 8.288839 5.469896 2.162182 1.106043 2.855641 8.081566 8.569773 8.592631 7.962598 6.819325 8.223263 9.669573 9.767251 7.337525 9.105118 8.332530 0.000000 9.080424 9.204750 6.008724 3.947115 4.698637 2.446807 7.553573 7.726111 7.153558 7.369000 7.855833 7.275633 4.737642 2.169639 1.101168 3.533128 7.177928 8.009926 8.144056 7.713937 6.388728 6.935029 8.525691 8.470657 6.236387 7.979688 7.514839 1.798293 0.000000 9.957542 10.311217 6.497218 4.331749 5.665933 3.095038 8.468369 8.863227 7.789277 8.316178 8.918840 8.642166 5.409420 2.162119 1.105997 2.906465 7.804088 8.492102 9.206344 8.463530 7.416066 7.972010 9.427006 9.643776 7.652420 9.424264 8.895401 1.782538 1.796119 0.000000 9.335529 10.060968 5.629591 3.669720 5.828367 3.325872 7.970806 8.809503 7.090544 7.670726 9.054801 8.896268 5.034280 2.155356 2.757137 1.104196 7.336237 7.493831 8.647439 7.471662 6.935299 8.271114 9.348902 9.980362 8.107911 9.862278 9.008257 2.985797 3.800383 2.637879 0.000000 8.625993 9.324847 5.162539 3.292239 5.521746 3.138534 7.255539 8.171437 6.640953 6.648577 8.706337 8.125299 4.654612 2.152163 3.007245 1.107310 7.119746 7.043675 7.524573 6.407366 5.851542 8.060128 9.084798 9.630685 7.419646 9.138966 8.036642 2.853249 3.937010 3.485243 1.780042 0.000000 7.672879 8.520517 3.982835 2.327604 4.681455 2.741630 6.379628 7.381374 5.461763 6.082504 7.724993 7.638087 3.659566 2.175451 3.524608 1.099394 5.830870 5.775363 7.096790 5.787879 5.473888 7.068309 7.935184 8.721573 6.991414 8.664771 7.718957 3.902941 4.332661 3.801743 1.804050 1.785545 0.000000 1.2277090 0.2234154 0.2100439 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 43165 LenC2= 7515 LenP2D= 24361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -820.580046949284 -820.701249357955 -0.121202408671 -820.777544402925 -0.076295044970 -820.290002767295 0.487541635630 -820.914511685502 -0.624508918208 -820.953030208934 -0.038518523431 -820.956731560529 -0.003701351595 -820.956909911374 -0.000178350845 -820.956926210786 -0.000016299412 -820.956888753320 0.000037457465 -820.956888676528 0.000000076793 -820.956889020788 -0.000000344260 -820.956889064947 -0.000000044159 -820.956889081854 -0.000000016907 -820.956889084160 -0.000000002307 -820.956889084242 -0.000000000082 -820.956889084270 -0.000000000028 -820.956889084253 0.000000000017 -820.956889084 18 8.182506281049e+02 -4.289254029778e+03 1.466400223289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12962673e+00 -2.31150981e-01 5.30008174e-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 8 8 8 8 8 7 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 0.009025463 -0.042162783 -0.036411932 -0.044921819 0.034152688 0.019840257 0.013482474 -0.004049693 -0.002456183 -0.011397207 -0.011536862 -0.014264115 -0.013980425 0.052327981 0.028914514 0.014906631 0.021810555 0.024602605 0.004047669 0.001599998 -0.002743119 0.004049340 0.005568549 0.004608381 -0.000340876 -0.002003444 -0.012270797 0.005497252 -0.011855199 0.003899051 0.008372160 0.012977842 0.000612815 -0.001280799 -0.004125532 0.008629877 0.011843203 -0.053011596 -0.031745808 0.006933848 -0.001679553 0.000814227 -0.000453880 0.010170040 0.009517637 -0.003668447 -0.009146116 -0.014182137 -0.002180274 -0.001496622 0.000765889 -0.006845356 0.003496519 0.006494748 -0.002900260 0.002233471 0.001416559 0.000935170 -0.000123815 -0.002258601 0.003479271 0.001424681 0.003433363 -0.001527575 -0.001119442 0.000113001 -0.000809404 -0.001057328 -0.004081123 -0.004872571 0.000179286 0.003812577 0.005151289 0.001596235 0.002500929 -0.002061981 0.004284676 -0.000923552 0.000601124 -0.003305185 -0.000883683 0.003192409 -0.004031473 0.000483394 -0.002935995 -0.001526741 -0.002218575 0.003861920 -0.000273071 -0.002982111 0.004394749 0.002821001 0.001856464 0.001322783 -0.002548402 0.003474404 -0.000919886 0.000409333 0.001631043 0.053011596 0.013553196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.978204844446 -820.978263101952 -0.000058257506 -820.978262832214 0.000000269738 -820.978303032655 -0.000040200441 -820.978302097777 0.000000934878 -820.978303393982 -0.000001296205 -820.978303379619 0.000000014364 -820.978303403331 -0.000000023712 -820.978303403821 -0.000000000491 -820.978303404016 -0.000000000195 -820.978303404066 -0.000000000050 -820.978303404039 0.000000000027 -820.978303404 12 8.172740047963e+02 -4.262220511138e+03 1.453665069867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840604 -18.822543 -18.804228 -18.798234 -18.775508 -14.068119 -10.079074 -9.975709 -9.974830 -9.970226 -9.966798 -9.918502 -9.917173 -9.892565 -9.887434 -9.884024 -1.057477 -0.997367 -0.984857 -0.953738 -0.842175 -0.805454 -0.738489 -0.701628 -0.675968 -0.660788 -0.653885 -0.623046 -0.579952 -0.546986 -0.495950 -0.473415 -0.470093 -0.454812 -0.446435 -0.441974 -0.427214 -0.417199 -0.411885 -0.403593 -0.402010 -0.379142 -0.377065 -0.371034 -0.364986 -0.358642 -0.349090 -0.347392 -0.343946 -0.341954 -0.340474 -0.329898 -0.326430 -0.308859 -0.288997 -0.284270 -0.271383 -0.261151 -0.256000 -0.249959 -0.248433 -0.180998 -0.079857 -0.064963 -0.033710 -0.028376 0.008505 0.050258 0.073914 0.084470 0.091946 0.100666 0.102602 0.109882 0.112263 0.121357 0.124604 0.128006 0.134564 0.140469 0.147933 0.149747 0.156706 0.161697 0.162795 0.172935 0.176377 0.184082 0.192128 0.198502 0.201303 0.209218 0.216934 0.221207 0.222633 0.230141 0.237653 0.254502 0.265358 0.275596 0.276799 0.283164 0.293298 0.299898 0.311719 0.326137 0.328213 0.340353 0.344872 0.362741 0.364049 0.378895 0.386034 0.404216 0.410208 0.414167 0.418260 0.432233 0.442119 0.444102 0.463787 0.489109 0.491662 0.502190 0.523340 0.540376 0.576226 0.586546 0.594153 0.636107 0.647023 0.664067 0.693289 0.700013 0.709589 0.731195 0.761336 0.776372 0.813120 0.826940 0.836089 0.853280 0.868864 0.886795 0.900638 0.907205 0.918160 0.920113 0.958488 0.978375 0.992280 1.003864 1.018377 1.052630 1.067693 1.076475 1.090368 1.099612 1.108564 1.127856 1.141221 1.152177 1.164152 1.176982 1.190404 1.195977 1.227812 1.235797 1.255384 1.306866 1.342158 1.357462 1.402026 1.572123 1.641827 1.659860 1.737400 1.821410 22.350520 22.387300 22.413072 22.553927 22.601210 22.605154 22.613265 22.640813 22.656350 22.657058 31.449518 41.458210 41.475727 41.499653 41.516947 41.525325 29.115772 29.115546 29.118115 29.118345 29.116897 22.047163 15.957922 15.956151 15.958603 15.957265 15.959558 15.955819 15.955706 15.955035 15.955143 15.955028 2.439233 2.369106 2.593107 2.827605 2.112130 2.735265 1.673875 1.622399 1.859110 1.424837 1.449826 1.455353 1.758320 1.855757 1.884903 1.360903 1.703682 1.528205 1.925616 1.511727 1.224419 1.517271 1.570619 1.298383 1.486471 1.715131 1.277674 1.019559 1.399717 1.398156 1.357136 1.334854 1.294846 1.180456 1.638356 1.567141 1.828833 1.367901 2.082351 2.021656 2.055141 2.274090 2.166026 2.520072 2.116814 2.634904 3.240643 1.874806 2.558034 2.995029 2.482566 2.327528 1.868512 1.135820 1.829091 1.258587 1.275210 1.345926 1.167616 1.194171 1.433228 1.341744 1.065297 1.135035 1.137782 1.200418 1.396951 1.587493 1.146453 1.150611 1.145034 1.456624 1.552783 1.337002 1.434826 1.821312 1.348248 1.439734 1.373749 1.126473 1.332741 1.731086 1.647059 1.781816 1.572516 1.434217 1.564828 1.138860 2.039575 1.416900 1.512351 1.995418 2.351028 1.484142 1.979899 2.117133 1.748677 2.147309 2.498689 2.170081 2.265364 2.095290 2.235848 2.086004 2.363835 2.507875 2.358020 2.633523 2.672733 2.044801 2.105307 2.003831 2.046871 2.554672 2.521404 2.341981 2.405131 2.580869 2.505313 2.342336 2.489149 2.571193 2.690347 2.898690 2.728780 2.899240 2.810540 2.871658 2.943448 3.076390 2.844399 2.704267 2.918604 2.885624 2.871457 2.923508 2.578526 2.882066 2.640279 2.641302 2.631452 2.673043 2.564927 2.751311 2.809362 2.673948 2.669988 2.794600 2.742708 2.785903 2.770404 3.001851 2.927332 3.314641 3.128213 3.342521 3.187039 5.294996 5.089088 5.122224 5.329064 5.187457 57.395275 57.419481 57.421715 57.403943 57.376430 57.396959 57.405074 57.388101 57.396873 57.370900 80.066060 105.845891 105.841711 105.845741 105.846010 105.846151 8.172740047963D+02 PT2573.100S 2017-10-14T15:30:04.000+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 O O O O O N 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 -0.193920 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0.16279 0.17293 0.17638 0.18408 0.19213 0.19850 0.20130 0.20922 0.21693 0.22121 0.22263 0.23014 0.23765 0.25450 0.26536 0.27560 0.27680 0.28316 0.29330 0.29990 0.31172 0.32614 0.32821 0.34035 0.34487 0.36274 0.36405 0.37889 0.38603 0.40422 0.41021 0.41417 0.41826 0.43223 0.44212 0.44410 0.46379 0.48911 0.49166 0.50219 0.52334 0.54038 0.57623 0.58655 0.59415 0.63611 0.64702 0.66407 0.69329 0.70001 0.70959 0.73120 0.76134 0.77637 0.81312 0.82694 0.83609 0.85328 0.86886 0.88680 0.90064 0.90721 0.91816 0.92011 0.95849 0.97837 0.99228 1.00386 1.01838 1.05263 1.06769 1.07648 1.09037 1.09961 1.10856 1.12786 1.14122 1.15218 1.16415 1.17698 1.19040 1.19598 1.22781 1.23580 1.25538 1.30687 1.34216 1.35746 1.40203 1.57212 1.64183 1.65986 1.73740 1.82141 22.35052 22.38730 22.41307 22.55393 22.60121 22.60515 22.61326 22.64081 22.65635 22.65706 31.44952 41.45821 41.47573 41.49965 41.51695 41.52532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84060 -18.82254 -18.80423 -18.79823 -18.77551 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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 O O O O O N 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 -0.208736 -0.205602 -0.236547 -0.264047 -0.238804 0.007371 0.291888 0.301100 -0.423597 -0.741565 -0.748851 -0.732677 0.313218 0.212372 -0.728156 -0.734281 0.260141 0.254813 0.247772 0.238099 0.226862 0.249865 0.233041 0.225847 0.253563 0.223133 0.237247 0.230737 0.262987 0.235210 0.229869 0.245089 0.282639 0.00000 2.46334016e+00 -8.52299412e-02 3.05095118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2612 -0.2166 0.7755 6.3127 -91.3798 -94.9827 -92.6316 -7.8267 -0.9123 -2.8791 1.6182 -1.9846 0.3665 -7.8267 -0.9123 -2.8791 331.8727 25.7595 -18.3384 23.5639 30.5967 31.1666 21.9800 12.8353 -4.4225 1.0554 -5516.1271 -642.2796 -683.0845 -131.9288 -131.4018 2.1644 -86.5186 -111.1469 -80.4827 -1001.5673 -1000.1513 -217.3859 -31.6925 -45.8792 -0.4137 0 -820.9783034 4.77E-9 4.363E-5 1.2030828,-1.4755317,0.2724489,-5.8189716,-0.6782439,-2.1405645 C01 [X(C10H17N1O5)] 2.4633402 -0.0852299 0.3050951 @ 0.000048381 -0.000004816 -0.000074831 -0.000029698 -0.000017783 0.000035777 0.000088187 0.000072619 0.000027255 -0.000093133 0.000008796 0.000074917 0.000016121 0.000062144 0.000074058 -0.000020684 0.000027742 -0.000097702 -0.000102092 -0.000041043 0.000143710 0.000071950 0.000035817 -0.000098097 -0.000027183 0.000000327 -0.000009786 0.000062501 0.000044357 -0.000054588 -0.000026104 -0.000017737 0.000007411 -0.000006868 0.000009973 0.000049124 -0.000042983 -0.000153121 -0.000128599 0.000090069 0.000051975 -0.000015620 -0.000014731 -0.000076139 0.000035904 0.000018081 0.000009575 0.000006294 -0.000005339 0.000018188 -0.000010719 -0.000008919 -0.000001014 0.000016513 -0.000004926 -0.000014594 0.000002679 -0.000010721 -0.000004202 -0.000016260 -0.000022519 0.000020803 0.000000054 0.000004337 0.000000979 0.000017624 0.000000570 -0.000002067 -0.000000620 0.000026068 0.000003133 0.000026180 -0.000007545 -0.000018031 0.000002801 -0.000007170 -0.000005835 0.000008077 -0.000004534 -0.000017412 -0.000017397 0.000016441 0.000002897 0.000010771 -0.000002486 -0.000002639 0.000009892 -0.000018510 -0.000001278 -0.000013084 0.000007102 -0.000000753 -0.000002335 -0.000006880 0.000001179 -0.000005425 0.000013217 0.000007958 -0.000003979 214.1106999999999 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000184031 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3507.inp" -scrdir="/scratch/" chk=000184031-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 000184031 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 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| 0.000230 0.000064 0.136885 0.030148 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.3031268858 194 452 194 62 62 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 33 33 33 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 0 214.1106999999999 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569825 0.000000 3.755485 4.676174 0.000000 5.771967 6.402491 2.207721 0.000000 4.568206 4.735179 2.349493 2.381024 0.000000 6.882418 7.253162 3.583596 1.512415 2.749945 0.000000 1.535315 2.168247 2.544210 4.348751 3.129354 5.381368 0.000000 2.175258 1.546488 3.705339 5.146685 3.259849 5.849912 1.574798 0.000000 2.450687 3.442265 1.491485 3.596648 2.773857 4.818392 1.540274 2.697677 0.000000 2.495115 3.038336 2.847820 4.253749 3.622067 5.263381 1.530289 2.636203 2.561588 0.000000 3.026070 2.490027 4.121957 5.482103 3.328976 6.078888 2.631672 1.530729 3.039385 3.978831 0.000000 3.464953 2.522559 4.465330 5.368728 3.442663 5.747856 2.665494 1.524168 3.859185 3.020185 2.540488 0.000000 4.567460 5.106687 1.389403 1.395906 1.242916 2.395506 3.129084 3.812735 2.427701 3.372751 4.092618 4.190024 0.000000 7.994873 8.464818 4.509840 2.302387 4.046144 1.315356 6.515507 7.105520 5.876831 6.253014 7.371607 6.993161 3.523729 0.000000 9.228618 9.528393 5.897406 3.710670 5.006348 2.372925 7.713809 8.098535 7.184712 7.448188 8.293502 7.779861 4.766951 1.515582 0.000000 8.362663 9.067904 4.721818 2.734684 4.973638 2.537161 6.980496 7.842456 6.198754 6.604626 8.196951 7.902909 4.128150 1.510963 2.603787 0.000000 2.932834 3.657517 2.121766 3.908224 2.675981 4.958112 2.206991 2.778473 1.101076 3.489193 2.523585 4.010804 2.654751 6.077644 7.294430 6.533499 0.000000 2.465458 3.818409 2.043351 4.242353 3.825509 5.605936 2.157457 3.477093 1.102705 2.981813 3.831907 4.744138 3.287457 6.539645 7.931326 6.636403 1.804082 0.000000 2.618130 2.797277 3.942567 5.280862 4.487579 6.181219 2.161170 2.818864 3.487970 1.102266 4.317462 2.953419 4.399167 7.172048 8.286860 7.564105 4.335833 3.828080 0.000000 2.838989 3.789799 2.788094 4.292707 4.203585 5.492188 2.172275 3.569486 2.705241 1.103394 4.790985 4.115573 3.636561 6.327838 7.636837 6.422337 3.779916 2.756056 1.790635 0.000000 3.468048 3.781319 2.782635 3.599493 3.107249 4.413206 2.197028 2.998215 2.967718 1.104282 4.255042 2.954240 2.883279 5.386144 6.495786 5.850806 3.797258 3.607504 1.794320 1.786564 0.000000 3.802449 3.463752 3.819297 4.825571 2.563199 5.261648 3.024202 2.181202 3.065366 4.263626 1.103907 2.849690 3.489191 6.556860 7.403113 7.472091 2.388311 4.008844 4.787469 5.052628 4.294729 0.000000 2.804989 2.657278 4.186338 5.820860 3.900847 6.596611 2.810053 2.184749 2.896254 4.314498 1.103874 3.495884 4.442732 7.843804 8.871118 8.527531 2.237904 3.430733 4.706759 4.937138 4.780279 1.806450 0.000000 3.732594 2.781195 5.202844 6.443976 4.178044 6.896406 3.550019 2.160382 4.130173 4.787085 1.104186 2.733016 5.073881 8.207022 9.011540 9.130171 3.608974 4.883931 4.933094 5.678756 5.043745 1.793167 1.780995 0.000000 4.184700 3.480185 4.224077 4.707023 2.712174 4.864996 3.064765 2.158388 3.928356 3.358029 2.798259 1.104738 3.620486 6.119707 6.800453 7.152465 3.991199 4.944876 3.554239 4.410174 2.954285 2.659682 3.831435 3.086083 0.000000 4.078161 2.796170 5.485046 6.370771 4.295490 6.639994 3.575748 2.164199 4.760200 4.040926 2.763113 1.104950 5.172068 7.902047 8.580892 8.893958 4.759091 5.614307 3.814433 5.129314 4.038115 3.185735 3.742722 2.492718 1.789462 0.000000 3.595836 2.764336 4.703453 5.567890 4.006104 5.991496 2.856955 2.191651 4.224955 2.653655 3.507237 1.101058 4.533910 7.148537 7.955500 7.963048 4.627528 4.998795 2.289706 3.734255 2.563271 3.864878 4.348620 3.744578 1.797679 1.785962 0.000000 9.792994 10.090648 6.527751 4.349869 5.772024 3.131596 8.275939 8.710772 7.855726 7.820159 9.054525 8.288838 5.469896 2.162182 1.106043 2.855641 8.081566 8.569773 8.592630 7.962597 6.819324 8.223263 9.669573 9.767251 7.337524 9.105118 8.332530 0.000000 9.080424 9.204750 6.008724 3.947116 4.698637 2.446807 7.553574 7.726111 7.153558 7.369000 7.855834 7.275633 4.737642 2.169640 1.101168 3.533128 7.177928 8.009926 8.144056 7.713937 6.388728 6.935029 8.525691 8.470657 6.236387 7.979688 7.514839 1.798293 0.000000 9.957542 10.311216 6.497218 4.331749 5.665932 3.095037 8.468369 8.863226 7.789277 8.316178 8.918839 8.642165 5.409420 2.162119 1.105997 2.906465 7.804088 8.492102 9.206343 8.463529 7.416065 7.972009 9.427006 9.643776 7.652420 9.424264 8.895401 1.782538 1.796119 0.000000 9.335529 10.060968 5.629591 3.669720 5.828367 3.325872 7.970807 8.809503 7.090543 7.670726 9.054800 8.896268 5.034279 2.155356 2.757138 1.104196 7.336237 7.493831 8.647438 7.471662 6.935299 8.271115 9.348902 9.980362 8.107911 9.862279 9.008257 2.985798 3.800384 2.637880 0.000000 8.625993 9.324847 5.162540 3.292239 5.521746 3.138535 7.255540 8.171437 6.640953 6.648578 8.706337 8.125299 4.654613 2.152164 3.007246 1.107310 7.119747 7.043675 7.524572 6.407366 5.851542 8.060128 9.084799 9.630685 7.419646 9.138967 8.036642 2.853249 3.937011 3.485243 1.780042 0.000000 7.672879 8.520518 3.982835 2.327604 4.681454 2.741630 6.379629 7.381375 5.461763 6.082505 7.724994 7.638087 3.659566 2.175451 3.524608 1.099394 5.830871 5.775363 7.096790 5.787879 5.473888 7.068309 7.935184 8.721572 6.991414 8.664771 7.718957 3.902940 4.332661 3.801743 1.804049 1.785545 0.000000 C10H17NO5 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 0 214.1106999999999 AuxInfo=1/0/N:15,16,11,12,10,9,14,13,8,7,6,5,3,4,2,1/E:(1,2)(3,4)/CRV:7.3,8.3,11.2,12.1/rA:33OOOOO1N2CCCCCCC3C3CCHHHHHHHHHHHHHHHHH/rB:s1;;;;s4;s1;s2s7;s3s7;s7;s8;s8;s3s4s5;s6;s14;s14;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2277089 0.2234154 0.2100439 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= 43165 LenC2= 7515 LenP2D= 24361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.21D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 187 187 187 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -820.609186557939 -820.719980035461 -0.110793477522 -820.765092515673 -0.045112480213 -820.353617324517 0.411475191156 -820.949606473826 -0.595989149309 -820.972611868679 -0.023005394852 -820.977685681271 -0.005073812592 -820.978148710630 -0.000463029359 -820.978173234011 -0.000024523381 -820.978186906519 -0.000013672509 -820.978252179451 -0.000065272931 -820.978252040192 0.000000139259 -820.978252457951 -0.000000417759 -820.978252477938 -0.000000019987 -820.978252520474 -0.000000042536 -820.978252522808 -0.000000002334 -820.978252522945 -0.000000000138 -820.978252522951 -0.000000000006 -820.978252522953 -0.000000000002 -820.978252523 19 8.172742901914e+02 -4.262220787559e+03 1.453665117959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615165. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.18D-15 1.00D-09 XBig12= 2.24D+02 8.62D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.18D-15 1.00D-09 XBig12= 1.34D+02 2.47D+00. 99 vectors produced by pass 2 Test12= 8.18D-15 1.00D-09 XBig12= 3.70D-01 7.07D-02. 99 vectors produced by pass 3 Test12= 8.18D-15 1.00D-09 XBig12= 1.83D-04 1.03D-03. 59 vectors produced by pass 4 Test12= 8.18D-15 1.00D-09 XBig12= 1.43D-08 1.11D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.00D-09 XBig12= 7.44D-13 6.09D-08. 1 vectors produced by pass 6 Test12= 8.18D-15 1.00D-09 XBig12= 2.73D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.762 0.691 127.678 9.520 -0.624 102.156 287.808 -4.765 242.655 15.674 1.209 158.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1812S 2017-10-14T15:37:53.000+02:00 -18.84061 -18.82254 -18.80423 -18.79823 -18.77549 -14.06814 -10.07907 -9.97571 -9.97482 -9.97022 -9.96679 -9.91850 -9.91717 -9.89256 -9.88744 -9.88402 -1.05748 -0.99737 -0.98486 -0.95373 -0.84218 -0.80545 -0.73849 -0.70163 -0.67597 -0.66079 -0.65388 -0.62305 -0.57995 -0.54699 -0.49595 -0.47341 -0.47009 -0.45481 -0.44643 -0.44197 -0.42721 -0.41720 -0.41188 -0.40359 -0.40201 -0.37914 -0.37707 -0.37104 -0.36499 -0.35864 -0.34909 -0.34739 -0.34395 -0.34195 -0.34048 -0.32990 -0.32643 -0.30886 -0.28900 -0.28427 -0.27138 -0.26115 -0.25601 -0.24995 -0.24844 -0.18099 -0.07986 -0.06497 -0.03371 -0.02838 0.00853 0.05026 0.07392 0.08447 0.09194 0.10068 0.10260 0.10989 0.11226 0.12137 0.12461 0.12801 0.13458 0.14048 0.14793 0.14975 0.15671 0.16171 0.16279 0.17293 0.17639 0.18409 0.19212 0.19849 0.20130 0.20922 0.21693 0.22121 0.22263 0.23013 0.23767 0.25450 0.26536 0.27559 0.27678 0.28319 0.29329 0.29990 0.31171 0.32615 0.32821 0.34036 0.34487 0.36275 0.36405 0.37891 0.38604 0.40419 0.41022 0.41417 0.41827 0.43223 0.44212 0.44411 0.46377 0.48913 0.49165 0.50217 0.52335 0.54040 0.57626 0.58652 0.59416 0.63610 0.64704 0.66411 0.69329 0.70001 0.70960 0.73121 0.76134 0.77639 0.81313 0.82694 0.83608 0.85329 0.86885 0.88679 0.90065 0.90721 0.91817 0.92013 0.95849 0.97837 0.99228 1.00385 1.01837 1.05263 1.06769 1.07648 1.09037 1.09961 1.10857 1.12786 1.14122 1.15217 1.16415 1.17698 1.19040 1.19597 1.22782 1.23579 1.25537 1.30685 1.34214 1.35745 1.40201 1.57212 1.64182 1.65983 1.73742 1.82140 22.35053 22.38730 22.41308 22.55393 22.60121 22.60515 22.61327 22.64082 22.65635 22.65706 31.44950 41.45821 41.47573 41.49966 41.51695 41.52533 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 O O O O O N 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 -0.208730 -0.205619 -0.236573 -0.263983 -0.238884 0.007383 0.291911 0.301233 -0.423513 -0.741485 -0.748847 -0.732735 0.313251 0.212368 -0.728163 -0.734269 0.260092 0.254806 0.247722 0.238048 0.226824 0.249837 0.233054 0.225831 0.253558 0.223140 0.237257 0.230734 0.262988 0.235214 0.229848 0.245076 0.282624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O N C C C C C C C C C C -0.208730 -0.205619 -0.236573 -0.263983 -0.238884 0.007383 0.291911 0.301233 0.091385 -0.028891 -0.040124 -0.018781 0.313251 0.212368 0.000773 0.023280 0.00000 2.47662081e+00 7.87326840e-02 1.71402274e-01 1.88762050e+02 6.91472680e-01 1.27678238e+02 9.52031195e+00 -6.24153401e-01 1.02155726e+02 -14.4372 -9.3314 -3.7207 -0.0013 -0.0013 -0.0012 6.1811 27.0351 33.9174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3113 26.9233 33.6965 47.4397 63.8528 87.3967 103.8585 116.1210 172.7641 173.2520 200.6229 241.3877 246.6264 254.1121 266.5633 287.8301 296.1060 301.5772 318.4112 341.0135 348.8427 367.9165 385.4448 451.0994 465.2037 476.6570 490.2024 565.7875 625.3204 644.0109 686.7160 697.6355 737.2827 799.6602 812.5650 826.6519 833.4229 882.7652 911.8117 936.0620 950.9766 960.5417 964.6296 974.0521 989.3675 1011.3464 1059.0068 1073.8272 1087.2902 1129.3163 1142.5174 1157.1185 1205.6924 1239.1024 1270.0234 1280.0623 1309.3387 1358.6366 1378.7016 1383.6997 1387.7957 1393.8773 1394.5032 1442.0763 1449.8494 1451.7092 1452.3004 1457.5578 1458.3660 1467.0868 1474.0527 1477.5225 1480.7090 1495.8358 1612.1920 1659.0842 2984.4323 2990.7274 2991.5390 2994.8881 2998.0127 3046.7101 3066.1200 3072.3174 3083.6526 3091.0679 3092.7453 3100.7952 3107.9362 3113.1499 3117.6543 3118.9834 3134.0046 1.2889 2.2307 4.0186 4.2303 9.0211 4.7907 4.1283 4.0650 1.1685 1.1281 4.5606 2.1784 2.9979 1.7504 2.1481 1.3499 3.1667 3.8984 3.0290 2.2462 2.5260 3.1988 2.9919 2.3705 4.4839 2.8989 3.5444 7.1058 4.0824 4.4125 9.1613 6.4547 4.5297 5.3759 4.5225 7.5505 5.4389 5.7443 2.2635 1.4795 1.3525 1.8522 1.2961 1.5928 1.3370 5.6189 1.7954 2.4812 1.6947 4.1510 2.2897 2.3738 3.7748 1.8183 2.7249 4.4172 2.0805 1.2901 1.2702 1.2452 1.2209 1.2250 1.2035 1.0822 1.0908 1.0822 1.0562 1.0544 1.0507 1.0516 1.0494 1.0588 1.0669 1.0569 5.3248 10.9101 1.0371 1.0397 1.0353 1.0362 1.0361 1.0573 1.0977 1.0948 1.0990 1.0989 1.0988 1.1003 1.1008 1.0993 1.0993 1.1076 1.0988 0.0001 0.0010 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