Gaussian 09 GINC-KIMIK2025 CBGUSER 000259753 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1684.inp" -scrdir="/scratch/" chk=000259753.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 000259753 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 12 28 29 1.4256 0.9925 1.2111 1.5342 1.5367 1.1126 1.1066 1.5338 1.1078 1.1131 1.5344 1.1072 1.1091 1.533 1.1095 1.11 1.5342 1.1088 1.1151 1.5354 1.1094 1.1124 1.5346 1.1074 1.111 1.5431 1.1179 1.5066 1.1158 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 1 1 1 8 8 12 9 9 9 12 12 28 2 2 10 1 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 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 27 12 27 27 12 28 29 28 29 29 10 11 11 110.341 113.2145 110.0187 109.6969 108.8835 109.3289 105.3986 114.1221 109.4137 109.828 108.9465 109.5213 104.5698 114.8953 108.9229 108.9226 109.7015 108.2974 105.6996 115.8886 109.0606 108.8692 108.0699 108.9255 105.5317 115.8614 108.6258 109.3968 108.2811 108.9501 105.1904 116.0719 109.7958 107.9733 109.3655 107.0466 106.0857 114.6195 109.9071 108.1673 108.7324 108.7468 106.3408 110.578 109.2291 102.6904 113.6096 110.0335 110.148 113.7763 108.7448 109.5887 109.4721 108.8983 106.0764 118.5352 125.2582 116.1995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 8 8 27 27 9 9 28 28 29 29 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 8 12 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 12 27 1 12 27 1 12 27 12 28 29 12 28 29 12 28 29 2 11 2 11 2 11 2 10 2 10 2 10 91.8762 -33.8583 -150.7612 156.7649 -80.8906 33.3525 34.6873 157.0317 -88.7251 -80.8184 41.5261 155.7692 -51.7931 -175.2965 69.8739 70.9164 -52.587 -167.4166 -174.4144 62.0822 -52.7474 -50.198 71.974 -173.3503 -172.7978 -50.6258 64.0499 73.3802 -164.4478 -49.7721 -72.7057 165.2055 50.8864 50.3823 -71.7065 173.9743 165.2883 43.1995 -71.1196 -69.3077 55.335 170.5712 167.9967 -67.3607 47.8756 53.8151 178.4578 -66.306 66.4393 -56.3575 -172.0642 -171.2891 65.9142 -49.7925 -57.3856 179.8176 64.1109 -62.1784 61.0534 -174.9254 172.9584 -63.8099 60.2113 58.4417 -178.3266 -54.3054 53.493 -68.7948 175.6642 176.9212 54.6334 -60.9076 -67.6859 170.0263 54.4852 10.2536 -168.8285 -113.7133 67.2047 122.3277 -56.7543 21.2893 -159.6984 143.1752 -37.8125 -101.2622 77.7501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5718 LenP2D= 19991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.07D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00309 0.00430 0.00454 0.00667 0.00977 0.01089 0.01462 0.01816 0.02277 0.03044 0.03191 0.03272 0.03367 0.03556 0.03952 0.04198 0.04453 0.04623 0.04672 0.04728 0.04801 0.04939 0.05073 0.05543 0.05858 0.06041 0.07072 0.07605 0.08672 0.08720 0.08808 0.08869 0.09017 0.09125 0.09182 0.09301 0.09837 0.10219 0.12515 0.12737 0.12823 0.13053 0.13423 0.13518 0.15951 0.16553 0.19332 0.20570 0.21566 0.21866 0.22909 0.23828 0.25263 0.26132 0.27836 0.28510 0.28779 0.28970 0.29014 0.29572 0.30471 0.30536 0.31429 0.31644 0.32130 0.32170 0.32358 0.32482 0.32573 0.32593 0.32631 0.32675 0.32720 0.32728 0.32825 0.32860 0.32915 0.32990 0.33201 0.34643 0.41751 0.48386 0.82790 RFO step: Lambda=-2.71193426D-07. 1 2 3 0.00155732 0.00000136 0.00000000 0.00000107 0.00000052 0.00000052 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 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 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 2.74544 1.89239 2.39548 2.93086 2.93642 2.08896 2.09576 2.92800 2.09506 2.08809 2.93513 2.09797 2.09778 2.92613 2.09651 2.09034 2.93340 2.09587 2.08970 2.93907 2.09297 2.09121 2.93977 2.09548 2.09122 2.92162 2.11251 2.87319 2.08320 2.10182 1.85780 2.00173 1.91841 1.90365 1.90327 1.89304 1.83632 2.00367 1.90396 1.92425 1.89594 1.89319 1.83514 2.04368 1.89446 1.89231 1.90335 1.87074 1.84989 2.02164 1.91105 1.89988 1.87824 1.88333 1.86336 2.06448 1.86835 1.92429 1.85798 1.89758 1.83654 2.02621 1.94228 1.88748 1.89962 1.84755 1.85028 2.05403 1.91199 1.87098 1.87419 1.88187 1.86209 1.91311 1.91390 1.90545 2.04304 1.85801 1.82409 2.00656 1.95122 1.88461 1.91640 1.85361 1.84100 2.05925 2.13306 2.08718 2.34693 0.08152 -1.90729 2.74771 -1.40337 0.60348 0.59616 2.72826 -1.54807 -1.40873 0.72337 2.73023 -0.94445 -3.10770 1.17345 1.21520 -0.94806 -2.95009 -3.07696 1.04297 -0.95906 -1.06777 1.05932 3.09039 3.07898 -1.07712 0.95395 1.09305 -3.06304 -1.03197 -1.15049 3.03661 1.04779 1.00825 -1.08783 -3.07665 3.00357 0.90749 -1.08133 -1.07502 1.11044 3.13596 3.06370 -1.03402 0.99150 1.05880 -3.03893 -1.01341 1.16315 -0.98327 -2.99738 -3.01860 1.11817 -0.89595 -1.04799 3.08878 1.07466 -1.00858 1.18468 -3.06733 3.06756 -1.02236 1.00881 1.08533 -3.00459 -0.97342 0.88590 -1.31430 2.95136 3.05137 0.85117 -1.16635 -1.23114 2.85185 0.83432 -0.05915 -3.11046 -2.25202 0.97986 1.98147 -1.06984 0.56821 -2.66762 2.78624 -0.44960 -1.51456 1.53279 0.00008 0.00001 0.00002 0.00001 0.00013 0.00005 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00007 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00008 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00004 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00007 0.00009 0.00008 0.00011 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00009 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00020 0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00012 -0.00003 -0.00002 0.00003 0.00001 -0.00010 0.00015 -0.00007 -0.00006 0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00003 0.00002 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0.00004 -0.00004 -0.00013 0.00017 -0.00022 0.00018 0.00006 -0.00020 -0.00006 0.00022 -0.00027 0.00023 0.00011 -0.00035 0.00017 -0.00004 0.00012 0.00004 0.00011 0.00028 -0.00033 -0.00009 0.00012 0.00010 -0.00009 -0.00008 -0.00021 0.00021 -0.00007 0.00006 0.00011 0.00039 -0.00030 -0.00040 0.00015 0.00010 0.00000 -0.00012 0.00025 -0.00011 -0.00010 -0.00008 0.00017 0.00002 -0.00003 0.00004 -0.00140 -0.00167 -0.00129 0.00090 0.00099 0.00114 0.00062 0.00071 0.00086 0.00069 0.00078 0.00093 -0.00162 -0.00119 -0.00128 -0.00134 -0.00091 -0.00099 -0.00145 -0.00102 -0.00111 0.00278 0.00222 0.00244 0.00255 0.00200 0.00221 0.00259 0.00203 0.00225 0.00057 0.00050 0.00030 0.00018 0.00011 -0.00009 0.00023 0.00016 -0.00004 -0.00052 -0.00041 -0.00076 -0.00009 0.00002 -0.00033 -0.00019 -0.00008 -0.00043 -0.00216 -0.00183 -0.00197 -0.00207 -0.00174 -0.00187 -0.00186 -0.00153 -0.00166 -0.00129 -0.00123 -0.00108 -0.00116 -0.00111 -0.00095 -0.00116 -0.00111 -0.00095 0.00126 0.00129 0.00101 0.00087 0.00089 0.00061 0.00099 0.00101 0.00073 0.00260 0.00217 0.00220 0.00178 0.00199 0.00157 -0.00158 -0.00113 -0.00142 -0.00098 -0.00132 -0.00087 2.74575 1.89235 2.39550 2.93090 2.93678 2.08904 2.09574 2.92820 2.09507 2.08797 2.93516 2.09796 2.09780 2.92630 2.09647 2.09034 2.93343 2.09586 2.08960 2.93893 2.09297 2.09117 2.93998 2.09545 2.09123 2.92189 2.11243 2.87346 2.08306 2.10184 1.85761 2.00201 1.91846 1.90351 1.90330 1.89282 1.83631 2.00360 1.90419 1.92421 1.89591 1.89306 1.83518 2.04364 1.89433 1.89248 1.90313 1.87092 1.84994 2.02144 1.91098 1.90010 1.87797 1.88356 1.86347 2.06413 1.86852 1.92425 1.85810 1.89762 1.83665 2.02648 1.94195 1.88739 1.89974 1.84765 1.85019 2.05395 1.91178 1.87120 1.87413 1.88193 1.86220 1.91350 1.91360 1.90505 2.04319 1.85811 1.82408 2.00644 1.95146 1.88450 1.91630 1.85352 1.84117 2.05927 2.13303 2.08722 2.34553 0.07985 -1.90858 2.74861 -1.40239 0.60462 0.59678 2.72897 -1.54721 -1.40804 0.72415 2.73116 -0.94607 -3.10889 1.17217 1.21386 -0.94896 -2.95108 -3.07841 1.04195 -0.96017 -1.06499 1.06154 3.09283 3.08153 -1.07512 0.95617 1.09564 -3.06101 -1.02972 -1.14992 3.03712 1.04809 1.00844 -1.08772 -3.07674 3.00381 0.90765 -1.08137 -1.07554 1.11003 3.13520 3.06361 -1.03400 0.99117 1.05861 -3.03900 -1.01384 1.16099 -0.98510 -2.99935 -3.02066 1.11643 -0.89782 -1.04985 3.08725 1.07300 -1.00987 1.18345 -3.06841 3.06640 -1.02347 1.00786 1.08417 -3.00570 -0.97437 0.88716 -1.31301 2.95237 3.05224 0.85206 -1.16574 -1.23015 2.85286 0.83506 -0.05655 -3.10828 -2.24982 0.98163 1.98346 -1.06827 0.56663 -2.66876 2.78481 -0.45058 -1.51588 1.53192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.006119 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.214195e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 10 30 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 12 28 29 1.4528 1.0014 1.2676 1.5509 1.5539 1.1054 1.109 1.5494 1.1087 1.105 1.5532 1.1102 1.1101 1.5484 1.1094 1.1062 1.5523 1.1091 1.1058 1.5553 1.1076 1.1066 1.5557 1.1089 1.1066 1.5461 1.1179 1.5204 1.1024 1.1122 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 1 1 1 8 8 12 9 9 9 12 12 28 2 2 10 1 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 30 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 8 12 27 12 27 27 12 28 29 28 29 29 10 11 11 106.4441 114.6907 109.9168 109.0714 109.0493 108.4632 105.2135 114.8016 109.0889 110.2512 108.6291 108.4718 105.1457 117.0944 108.5446 108.4214 109.0537 107.1855 105.9907 115.8314 109.4949 108.8548 107.6152 107.9066 106.7629 118.2861 107.0484 110.2535 106.4543 108.7231 105.2261 116.093 111.2846 108.1445 108.84 105.8568 106.0133 117.6872 109.549 107.1995 107.3834 107.8232 106.69 109.6133 109.6584 109.174 117.0575 106.4563 104.5124 114.9672 111.7965 107.9801 109.8019 106.204 105.4813 117.9864 122.2152 119.5863 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 30 30 30 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 8 8 27 27 9 9 28 28 29 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 8 12 27 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 12 27 1 12 27 1 12 27 12 28 29 12 28 29 12 28 29 2 11 2 11 2 11 2 10 2 10 2 134.4694 4.6709 -109.2796 157.4322 -80.4074 34.5771 34.1573 156.3177 -88.6978 -80.7141 41.4462 156.4307 -54.1127 -178.0581 67.2339 69.6257 -54.3196 -169.0277 -176.2969 59.7578 -54.9503 -61.1788 60.6946 177.0664 176.4123 -61.7144 54.6575 62.6272 -175.4995 -59.1276 -65.9179 173.9852 60.0342 57.7687 -62.3281 -176.2792 172.0921 51.9952 -61.9558 -61.5944 63.6235 179.6772 175.5369 -59.2452 56.8085 60.6645 -174.1176 -58.0639 66.6437 -56.3371 -171.7375 -172.9528 64.0664 -51.334 -60.0452 176.974 61.5736 -57.7874 67.8774 -175.745 175.7583 -58.5769 57.8007 62.1849 -172.1503 -55.7727 50.7583 -75.3039 169.1004 174.8306 48.7685 -66.8272 -70.5389 163.3989 47.8032 -3.389 -178.2161 -129.0313 56.1416 113.5299 -61.2972 32.5563 -152.8436 159.6397 -25.7602 -86.7778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615187 0.000000 4.823483 3.973301 0.000000 3.893448 3.348945 1.534226 0.000000 5.672681 4.093820 1.536694 2.563964 0.000000 3.050746 3.631222 2.574864 1.533826 3.904196 0.000000 5.218820 3.090737 2.588644 3.044205 1.534422 4.295996 0.000000 2.434831 3.435693 3.065974 2.599214 4.325461 1.532975 4.517913 0.000000 4.963901 2.887860 3.290904 3.853228 2.600337 4.719754 1.534162 4.423463 0.000000 1.425588 2.373458 3.809362 3.277372 4.669869 2.603142 4.340986 1.535391 3.925980 0.000000 3.792101 2.417313 3.176761 3.543448 3.224003 3.910760 2.582687 3.209876 1.534610 2.589168 0.000000 2.421221 1.211114 3.406978 3.078900 3.765095 3.162795 3.048435 2.576083 2.547408 1.543061 1.506632 0.000000 4.505298 3.896347 1.112599 2.181838 2.169331 2.665962 2.924506 2.557550 3.075232 3.279137 2.571175 3.034475 0.000000 5.646716 5.047068 1.106596 2.173211 2.170640 3.000179 3.523845 3.637409 4.285888 4.660147 4.187045 4.457075 1.765298 0.000000 4.701478 4.179111 2.170501 1.107845 2.984961 2.164113 3.627136 3.526410 4.704334 4.284966 4.592443 4.101930 3.067490 2.392658 0.000000 3.560790 2.446575 2.179795 1.113143 2.637874 2.175492 2.520929 2.967540 3.342967 3.098130 3.188805 2.514011 2.719739 3.064616 1.756943 0.000000 6.427127 4.877858 2.165854 3.504482 1.107223 4.693180 2.173911 4.900061 2.792400 5.277334 3.497009 4.392186 2.440143 2.506004 3.953782 3.679785 0.000000 6.366864 4.756183 2.167214 2.885534 1.109062 4.365939 2.157084 5.084578 3.512599 5.511271 4.262247 4.625861 3.075095 2.446269 2.886778 2.978987 1.766502 0.000000 3.955429 4.735657 2.918543 2.166796 4.389182 1.109468 5.076371 2.153143 5.572356 3.517458 4.783447 4.203818 3.045080 2.928031 2.427408 3.076442 5.070956 4.740184 0.000000 2.697505 3.619324 3.512168 2.164729 4.678421 1.110027 4.848001 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-0.21658 -0.28124 0.06258 -0.03873 -0.13740 0.29616 0.39864 -0.22713 0.14399 -0.08036 0.07662 0.01503 -0.04678 -0.17930 0.02549 0.04227 0.37454 0.28272 -0.01673 -0.00938 0.02662 0.01962 0.01270 -0.02566 0.00509 0.01170 0.01201 0.01294 -0.00327 0.01634 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 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 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 1.13228 0.85952 0.94148 0.89918 1.12587 1.34875 0.98974 0.40963 0.53557 0.20058 1.13244 0.85919 0.97073 0.85612 1.29661 1.02047 1.09117 0.42339 0.34160 0.20375 1.17428 0.81420 0.72358 0.61352 0.87231 0.90756 0.88382 0.05438 0.20336 0.14399 1.17426 0.81422 0.72082 0.62431 0.85974 0.92706 0.88490 0.04115 0.18386 0.15068 1.17429 0.81423 0.72370 0.62029 0.87979 0.87270 0.90809 0.14751 0.08881 0.17528 1.17427 0.81423 0.72221 0.62390 0.88058 0.89723 0.88734 0.11049 0.18038 0.13931 1.17426 0.81425 0.72057 0.63243 0.92369 0.85746 0.88632 0.17523 0.05717 0.14700 1.17428 0.81419 0.72609 0.61845 0.92780 0.84664 0.89174 0.19649 0.06003 0.14540 1.17428 0.81424 0.72364 0.62164 0.86173 0.90660 0.89393 0.11789 0.16459 0.12104 1.17439 0.81400 0.74288 0.57866 0.81256 0.91152 0.84903 0.09627 0.09720 0.09184 1.17422 0.81413 0.72363 0.65110 0.87470 0.92412 0.89794 0.07874 0.20117 0.17691 1.17460 0.81372 0.79582 0.35499 0.91349 0.69898 0.86073 0.05831 0.14362 0.02879 0.52010 0.30161 0.51612 0.26947 0.51486 0.26835 0.51574 0.27262 0.51540 0.28821 0.51455 0.28879 0.51368 0.28567 0.51186 0.27399 0.51470 0.28817 0.51132 0.26098 0.51421 0.29772 0.50964 0.26072 0.51396 0.28648 0.51147 0.27066 0.50962 0.24817 0.50924 0.26167 0.50532 0.24663 0.47678 0.16966 -2.2699 1.3365 -1.9644 3.2860 -82.8060 -74.9476 -72.4183 3.2597 -0.4985 4.4006 -6.0821 1.7764 4.3057 3.2597 -0.4985 4.4006 -30.5348 -5.0035 12.8277 -0.6338 4.4228 5.1391 9.8273 -2.4757 -2.9713 1.0878 -1598.2076 -890.6567 -348.5624 24.7138 17.5486 -6.5539 0.2953 28.7953 -7.5350 -398.3025 -271.5230 -210.4594 -5.6334 -1.4224 -7.6432 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:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.642407 0.000000 4.824003 4.257604 0.000000 3.741485 3.649312 1.550942 0.000000 5.636329 4.301671 1.553885 2.614073 0.000000 3.032820 4.004221 2.611940 1.549431 3.970055 0.000000 5.215243 3.261873 2.650567 3.174358 1.553205 4.446464 0.000000 2.458976 3.638340 3.208846 2.624725 4.451971 1.548441 4.639370 0.000000 5.009412 2.954351 3.349350 3.925277 2.665912 4.805677 1.552288 4.476796 0.000000 1.452825 2.415892 3.913595 3.239892 4.745423 2.633451 4.404135 1.555291 3.977015 0.000000 3.872346 2.444081 3.324368 3.626858 3.367697 4.004069 2.659654 3.263634 1.555662 2.650129 0.000000 2.451987 1.267635 3.563926 3.179565 3.886668 3.320963 3.148170 2.645149 2.593943 1.546054 1.520426 0.000000 4.653563 4.217173 1.105430 2.189857 2.181236 2.698609 2.978785 2.747254 3.137380 3.496155 2.765896 3.258006 0.000000 5.663804 5.339958 1.109029 2.181605 2.176242 3.028445 3.570291 3.825276 4.347871 4.799085 4.356395 4.628792 1.759358 0.000000 4.465486 4.441888 2.181556 1.108656 3.027350 2.174239 3.749691 3.551945 4.776133 4.212872 4.671575 4.173830 3.068659 2.393667 0.000000 3.276432 2.694399 2.193799 1.104967 2.706862 2.169467 2.690648 2.885182 3.422865 2.926195 3.214034 2.525381 2.727982 3.071775 1.757899 0.000000 6.487804 5.115821 2.178170 3.547598 1.110199 4.754045 2.184225 5.074317 2.910087 5.442438 3.720971 4.576791 2.461603 2.489698 3.978951 3.752816 0.000000 6.214536 4.901426 2.176480 2.908915 1.110099 4.406527 2.159551 5.179628 3.565478 5.513366 4.371060 4.688598 3.081264 2.456098 2.907533 3.015348 1.773100 0.000000 3.998287 5.084996 2.870668 2.186064 4.382089 1.109423 5.155937 2.160608 5.562080 3.551043 4.790627 4.315212 2.930001 2.879706 2.515237 3.086961 5.020058 4.755194 0.000000 2.700419 4.114975 3.544357 2.175342 4.763293 1.106162 5.076620 2.162068 5.498617 2.869958 4.693046 3.698403 3.756203 3.954228 2.457555 2.482412 5.655106 5.058589 1.778284 0.000000 6.206876 4.038906 3.555765 4.142987 2.156992 5.500321 1.109089 5.748194 2.148250 5.458854 3.555507 4.117965 3.953719 4.325821 4.549285 3.643921 2.492630 2.394224 6.178672 6.090096 0.000000 4.586267 2.607892 2.923297 2.867020 2.196460 4.128332 1.105819 4.451364 2.175877 4.055006 2.910504 2.831331 3.395189 3.892871 3.350599 2.074819 3.103717 2.508426 4.977088 4.539708 1.759863 0.000000 3.405256 4.067506 2.946213 2.936830 4.167768 2.206676 4.485839 1.107552 4.160993 2.181313 2.950011 2.886905 2.157276 3.499777 3.934872 3.327683 4.566928 5.031917 2.508762 3.095296 5.574072 4.566973 0.000000 2.673399 4.468657 4.195258 3.546750 5.519573 2.165530 5.745133 1.106620 5.524548 2.141046 4.213410 3.534276 3.705763 4.659573 4.332865 3.864722 6.107380 6.216814 2.444182 2.455561 6.853837 5.526622 1.768471 0.000000 5.925859 4.021297 3.688694 4.604332 2.906952 5.465417 2.188870 5.074528 1.108880 4.755728 2.163438 3.509915 3.331948 4.527902 5.442826 4.298304 2.711564 3.853046 6.075527 6.281858 2.501497 3.092755 4.535836 6.088869 0.000000 5.281308 2.875320 4.352440 4.724423 3.562456 5.592941 2.156417 5.215973 1.106628 4.427530 2.167619 2.911048 4.206271 5.375351 5.523216 4.024781 3.846485 4.303745 6.447935 6.149106 2.378245 2.480568 5.023338 6.226128 1.777381 0.000000 2.104096 3.041870 4.704406 4.250041 5.503523 3.546086 5.102252 2.157239 4.363962 1.117894 2.860984 2.122774 4.076171 5.562816 5.263227 3.988788 6.056259 6.375459 4.310792 3.830128 6.125567 4.887842 2.453924 2.393003 5.002096 4.745080 0.000000 4.120494 3.303772 2.876028 3.426905 3.261582 3.627986 3.072322 2.814613 2.215601 2.726243 1.102384 2.159297 2.029169 3.764882 4.504260 3.361424 3.460068 4.334927 4.209930 4.496005 4.032425 3.478471 2.177296 3.727797 2.452066 3.087308 2.877741 0.000000 4.284629 2.906052 4.394448 4.698620 4.391226 4.908424 3.567936 3.920645 2.173792 3.093346 1.112237 2.119571 3.724069 5.389090 5.757731 4.255312 4.608787 5.408242 5.681502 5.545783 4.306600 3.836349 3.560026 4.709463 2.516378 2.395668 2.910205 1.762634 0.000000 1.001412 2.007631 4.982373 3.883806 5.542939 3.551185 4.897539 3.184417 4.749067 1.984242 3.830023 2.312186 4.937297 5.908505 4.545140 3.157013 6.450732 6.051748 4.609157 3.195930 5.791240 4.139122 4.050126 3.596045 5.758887 4.845773 2.670502 4.321277 4.239795 0.000000 1.1863609 0.8106109 0.5878388 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5698 LenP2D= 19803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.39D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 156 156 156 156 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.246376939290 -541.361088934600 -0.114711995311 -541.508660042716 -0.147571108116 -541.003120853020 0.505539189696 -541.509497422868 -0.506376569848 -541.566853228223 -0.057355805355 -541.567016821561 -0.000163593338 -541.567051288911 -0.000034467350 -541.567054725048 -0.000003436137 -541.566951448878 0.000103276170 -541.566951750199 -0.000000301321 -541.566951676072 0.000000074127 -541.566951780881 -0.000000104809 -541.566951786471 -0.000000005591 -541.566951786523 -0.000000000051 -541.566951786541 -0.000000000018 -541.566951786525 0.000000000016 -541.566951787 17 5.392984099921e+02 -2.849169573756e+03 9.748668633495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93050057e-01 5.25804677e-01 -7.72868012e-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 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 0.021527464 0.001117682 0.015764648 -0.004731066 -0.026549826 0.070351995 -0.000180641 0.003946247 -0.007272925 -0.001577329 -0.003247521 0.009397821 -0.008522310 0.003900522 0.000522765 0.007139942 0.007348213 0.005705179 -0.002324378 -0.002169333 0.011558330 0.002885952 0.008677152 -0.014917499 -0.004133727 -0.011455012 0.002213783 0.003512592 -0.008146423 -0.006794368 -0.009458114 0.003536904 -0.010127231 0.011637237 0.020512101 -0.071314705 -0.004073942 0.006611506 0.005711083 -0.000287376 0.001275756 -0.000429267 -0.000080541 0.000894579 -0.000004936 0.002138382 0.007708199 -0.003774250 -0.001778393 -0.000395239 -0.001004056 0.000412244 0.000405993 0.000645926 0.000345989 -0.000930597 -0.000988771 0.000476187 0.000917338 -0.001130952 -0.000111531 -0.000186049 -0.001356860 -0.008352173 -0.003301230 -0.003292187 0.003621825 0.000527287 -0.000719095 -0.002729445 -0.003030015 0.001028377 -0.000558362 0.000247240 -0.000563342 0.000138876 0.001783158 -0.000948923 -0.009492609 0.004206792 0.000082660 0.004882682 -0.010602957 0.001587150 0.002319721 -0.000049448 0.000539940 -0.002647155 -0.003553017 -0.000470288 0.071314705 0.012447642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.583071290821 -541.583093244871 -0.000021954050 -541.583091452944 0.000001791927 -541.583093640224 -0.000002187279 -541.583093694601 -0.000000054378 -541.583093699696 -0.000000005094 -541.583093699766 -0.000000000070 -541.583093699789 -0.000000000023 -541.583093700 8 5.387689668212e+02 -2.818455853491e+03 9.598877930092e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.773667 -18.749065 -10.000187 -9.960361 -9.916901 -9.903099 -9.903032 -9.891331 -9.889704 -9.889609 -9.889400 -9.886603 -0.973432 -0.917657 -0.743060 -0.717006 -0.707078 -0.651046 -0.643113 -0.579562 -0.565241 -0.514351 -0.502651 -0.477245 -0.455815 -0.445907 -0.413557 -0.405153 -0.400123 -0.395565 -0.386306 -0.362721 -0.357669 -0.351060 -0.336337 -0.333516 -0.319252 -0.317311 -0.296807 -0.291913 -0.284952 -0.279184 -0.269173 -0.265132 -0.263346 -0.222769 -0.211879 -0.078975 0.052855 0.070027 0.083079 0.096675 0.100320 0.108735 0.117143 0.129162 0.131174 0.135535 0.141390 0.149138 0.152172 0.155700 0.161263 0.167227 0.178125 0.184543 0.195176 0.198999 0.201196 0.208284 0.215501 0.220555 0.227912 0.234721 0.242094 0.250134 0.262045 0.268575 0.287932 0.293393 0.315775 0.322525 0.328728 0.331948 0.347706 0.357002 0.367639 0.375242 0.381838 0.390109 0.411093 0.420046 0.427695 0.433551 0.450821 0.463375 0.475083 0.492920 0.505879 0.513978 0.532155 0.541123 0.556100 0.560139 0.590110 0.632700 0.647142 0.682706 0.704935 0.746032 0.769794 0.785873 0.853119 0.869617 0.886680 0.899419 0.928061 0.934009 0.953882 0.973025 0.992176 0.997082 1.007087 1.026772 1.036630 1.078488 1.089503 1.118768 1.130751 1.148474 1.151389 1.172374 1.186155 1.198492 1.240588 1.255555 1.282753 1.286959 1.365155 1.399147 1.447611 1.519508 1.706534 1.747103 22.412205 22.503556 22.535910 22.591948 22.616139 22.633598 22.657035 22.675128 22.684542 22.693498 41.526245 41.560623 29.116839 29.118082 15.955663 15.958645 15.955648 15.958847 15.957649 15.958912 15.958288 15.958264 15.958422 15.957932 2.532343 2.629160 1.362720 1.399808 1.461516 1.485080 1.466115 1.461790 1.459295 1.342348 1.412221 1.470826 1.427655 0.999304 1.131296 1.328097 1.251334 1.009130 1.107528 1.641582 1.238264 1.221024 1.368877 1.298689 1.349917 1.313748 1.226090 1.367314 1.491314 1.899113 1.444631 1.290264 1.252367 2.228255 2.202277 2.010407 1.482540 1.257886 1.084701 1.198351 0.999902 1.142802 1.338487 1.533415 1.190707 1.204863 1.209670 1.136599 1.184637 1.163619 1.339990 1.306221 1.533567 1.556978 1.368924 1.382888 1.566586 1.383775 1.426450 1.426406 1.370953 1.382355 1.115154 1.396240 1.593138 1.435653 1.261691 1.390052 1.287507 1.460625 1.680391 1.721473 1.504783 1.514778 1.683588 1.655870 1.852322 2.613588 2.640275 2.472892 2.345162 2.300708 2.268548 2.097829 2.220019 2.705517 1.964846 2.335314 2.194915 1.775985 2.070864 1.628604 1.776121 2.014214 2.193014 1.904750 2.006218 2.490190 2.264979 2.137855 2.603895 2.848227 2.979692 2.932363 2.962630 2.949791 2.960943 2.942841 2.889491 2.746049 2.984386 3.028910 3.054044 2.735614 2.743630 2.738362 2.688348 2.703566 2.745033 2.766798 2.789088 2.698512 2.793956 2.688707 2.810298 2.731360 2.902899 2.791783 2.846695 3.011809 4.985887 5.056687 57.421746 57.417350 57.419360 57.398232 57.403238 57.389751 57.387457 57.372165 57.385100 57.376451 105.848429 105.841752 5.387689668212D+02 PT1790.300S 2018-02-20T17:35:51.000+01:00 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 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 -0.442600 -0.195473 -0.390989 -0.381006 -0.404680 -0.429952 -0.388375 -0.401126 -0.399587 -0.168376 -0.516664 0.156953 0.178291 0.214417 0.216795 0.211636 0.196399 0.196658 0.200646 0.214157 0.197127 0.227708 0.188067 0.229641 0.199561 0.217873 0.242205 0.229085 0.248050 0.353558 0.00000 -9.90310 -9.90303 -9.89133 -9.88970 -9.88961 -9.88940 -9.88660 -0.97343 -0.91766 -0.74306 -0.71701 -0.70708 -0.65105 -0.64311 -0.57956 -0.56524 -0.51435 -0.50265 -0.47725 -0.45582 -0.44591 -0.41356 -0.40515 -0.40012 -0.39556 -0.38631 -0.36272 -0.35767 -0.35106 -0.33634 -0.33352 -0.31925 -0.31731 -0.29681 -0.29191 -0.28495 -0.27918 -0.26917 -0.26513 -0.26335 -0.22277 -0.21188 -0.07898 0.05285 0.07003 0.08308 0.09668 0.10032 0.10873 0.11714 0.12916 0.13117 0.13554 0.14139 0.14914 0.15217 0.15570 0.16126 0.16723 0.17813 0.18454 0.19518 0.19900 0.20120 0.20828 0.21550 0.22055 0.22791 0.23472 0.24209 0.25013 0.26204 0.26857 0.28793 0.29339 0.31578 0.32253 0.32873 0.33195 0.34771 0.35700 0.36764 0.37524 0.38184 0.39011 0.41109 0.42005 0.42769 0.43355 0.45082 0.46337 0.47508 0.49292 0.50588 0.51398 0.53216 0.54112 0.55610 0.56014 0.59011 0.63270 0.64714 0.68271 0.70493 0.74603 0.76979 0.78587 0.85312 0.86962 0.88668 0.89942 0.92806 0.93401 0.95388 0.97302 0.99218 0.99708 1.00709 1.02677 1.03663 1.07849 1.08950 1.11877 1.13075 1.14847 1.15139 1.17237 1.18616 1.19849 1.24059 1.25556 1.28275 1.28696 1.36515 1.39915 1.44761 1.51951 1.70653 1.74710 22.41221 22.50356 22.53591 22.59195 22.61614 22.63360 22.65703 22.67513 22.68454 22.69350 41.52625 41.56062 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 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 -18.77367 -18.74906 -10.00019 -9.96036 -9.91690 -9.90310 -9.90303 -9.89133 -9.88970 -9.88961 -9.88940 -9.88660 -0.97343 -0.91766 -0.74306 -0.71701 -0.70708 -0.65105 -0.64311 -0.57956 -0.56524 -0.51435 -0.50265 -0.47725 -0.45582 -0.44591 -0.41356 -0.40515 -0.40012 -0.39556 -0.38631 -0.36272 -0.35767 -0.35106 -0.33634 -0.33352 -0.31925 -0.31731 -0.29681 -0.29191 -0.28495 -0.27918 -0.26917 -0.26513 -0.26335 -0.22277 -0.21188 -0.07898 0.05285 0.07003 0.08308 0.09668 0.10032 0.10873 0.11714 0.12916 0.13117 0.13554 0.14139 0.14914 0.15217 0.15570 0.16126 0.16723 0.17813 0.18454 0.19518 0.19900 0.20120 0.20828 0.21550 0.22055 0.22791 0.23472 0.24209 0.25013 0.26204 0.26857 0.28793 0.29339 0.31578 0.32253 0.32873 0.33195 0.34771 0.35700 0.36764 0.37524 0.38184 0.39011 0.41109 0.42005 0.42769 0.43355 0.45082 0.46337 0.47508 0.49292 0.50588 0.51398 0.53216 0.54112 0.55610 0.56014 0.59011 0.63270 0.64714 0.68271 0.70493 0.74603 0.76979 0.78587 0.85312 0.86962 0.88668 0.89942 0.92806 0.93401 0.95388 0.97302 0.99218 0.99708 1.00709 1.02677 1.03663 1.07849 1.08950 1.11877 1.13075 1.14847 1.15139 1.17237 1.18616 1.19849 1.24059 1.25556 1.28275 1.28696 1.36515 1.39915 1.44761 1.51951 1.70653 1.74710 22.41221 22.50356 22.53591 22.59195 22.61614 22.63360 22.65703 22.67513 22.68454 22.69350 41.52625 41.56062 -0.00004 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03898 -0.11866 0.01585 0.01698 -0.02143 -0.02133 -0.01280 0.01842 0.00569 0.01331 -0.00189 0.00613 -0.01173 0.00372 0.01072 0.01144 -0.00661 0.00091 0.00376 0.00418 -0.00883 -0.01002 0.01415 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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 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 1.13233 0.85947 0.94306 0.91885 1.16012 1.25734 1.02612 0.44097 0.46844 0.25953 1.13254 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0.51429 0.29281 0.51395 0.25660 0.51450 0.29829 0.51194 0.25909 0.51303 0.28944 0.51267 0.27203 0.50939 0.27846 0.51473 0.25596 0.50438 0.25469 0.46878 0.16914 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 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 -0.466241 -0.248733 -0.392716 -0.393460 -0.391103 -0.387874 -0.393206 -0.405602 -0.374577 -0.114616 -0.512812 0.157224 0.188284 0.207394 0.209387 0.221206 0.191586 0.192265 0.186577 0.231197 0.192899 0.229447 0.187205 0.228975 0.197526 0.215301 0.212154 0.229305 0.240928 0.362078 0.00000 -8.94119368e-01 2.40677491e-01 -9.97375939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2726 0.6117 -2.5351 3.4591 -81.5154 -74.4584 -72.9118 0.8074 -2.4298 3.9422 -5.2202 1.8368 3.3834 0.8074 -2.4298 3.9422 -29.6951 -5.3187 10.0800 2.7093 -5.1806 -1.7840 6.7929 -3.2047 -4.0247 -1.3095 -1610.9399 -975.5412 -350.4568 -0.5803 -4.5201 -12.2805 10.8254 24.3951 -3.9688 -400.5132 -286.7823 -222.6832 -10.5578 1.6838 -9.9247 0 -541.5830937 7.608E-9 4.232E-5 -3.8810589,1.3655931,2.5154658,0.6002857,-1.8064832,2.9308945 C01 [X(C10H18O2)] -0.8941194 0.2406775 -0.9973759 @ 0.000080759 -0.000028996 0.000079502 -0.000032361 0.000040313 0.000043634 0.000091262 -0.000014575 -0.000032640 -0.000058959 0.000005410 0.000012260 -0.000068891 -0.000017340 0.000028103 0.000052112 0.000063999 0.000036086 -0.000038205 -0.000037079 0.000005953 0.000029023 -0.000104267 0.000024571 -0.000021949 -0.000037623 0.000006508 -0.000073842 0.000167139 -0.000104856 -0.000043471 0.000090875 -0.000128974 0.000078805 -0.000079597 0.000031738 0.000028208 -0.000019922 -0.000036012 -0.000004751 -0.000017058 0.000002245 0.000004220 -0.000000775 0.000010076 0.000005986 0.000019590 -0.000017347 0.000009911 -0.000024353 -0.000001039 -0.000020638 -0.000002095 -0.000003986 -0.000008869 -0.000007129 0.000000103 -0.000006621 -0.000006190 -0.000000370 0.000000190 -0.000011596 -0.000021536 -0.000030253 -0.000001178 -0.000020273 0.000002496 0.000032955 0.000010569 -0.000008454 0.000025775 0.000014861 0.000008015 0.000006912 0.000001190 0.000022847 -0.000009029 -0.000011481 0.000011768 -0.000002009 0.000033473 0.000016908 0.000000010 0.000030885 0.000000662 -0.000014443 0.000012824 -0.000025908 -0.000017724 -0.000006067 152.1058 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259753 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2366.inp" -scrdir="/scratch/" chk=000259753-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 000259753 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000051 0.013698 0.005200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.2160378146 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.642407 0.000000 4.824003 4.257603 0.000000 3.741485 3.649311 1.550943 0.000000 5.636329 4.301670 1.553884 2.614073 0.000000 3.032820 4.004221 2.611941 1.549431 3.970055 0.000000 5.215242 3.261873 2.650566 3.174358 1.553206 4.446464 0.000000 2.458976 3.638340 3.208847 2.624725 4.451971 1.548441 4.639370 0.000000 5.009411 2.954350 3.349350 3.925277 2.665912 4.805677 1.552288 4.476796 0.000000 1.452825 2.415891 3.913595 3.239892 4.745423 2.633451 4.404134 1.555291 3.977014 0.000000 3.872345 2.444081 3.324367 3.626858 3.367697 4.004069 2.659654 3.263634 1.555662 2.650129 0.000000 2.451986 1.267635 3.563926 3.179565 3.886669 3.320963 3.148170 2.645149 2.593943 1.546053 1.520426 0.000000 4.653564 4.217173 1.105430 2.189857 2.181236 2.698609 2.978785 2.747255 3.137380 3.496155 2.765896 3.258006 0.000000 5.663803 5.339958 1.109029 2.181605 2.176241 3.028445 3.570291 3.825276 4.347870 4.799084 4.356394 4.628791 1.759357 0.000000 4.465485 4.441888 2.181557 1.108656 3.027350 2.174239 3.749691 3.551944 4.776133 4.212871 4.671575 4.173830 3.068659 2.393667 0.000000 3.276431 2.694398 2.193799 1.104967 2.706862 2.169467 2.690648 2.885182 3.422864 2.926194 3.214033 2.525381 2.727983 3.071775 1.757899 0.000000 6.487803 5.115820 2.178168 3.547598 1.110198 4.754044 2.184225 5.074317 2.910087 5.442437 3.720971 4.576791 2.461602 2.489697 3.978951 3.752815 0.000000 6.214536 4.901426 2.176479 2.908915 1.110099 4.406527 2.159551 5.179628 3.565478 5.513365 4.371060 4.688598 3.081264 2.456098 2.907534 3.015348 1.773099 0.000000 3.998287 5.084996 2.870669 2.186064 4.382089 1.109423 5.155937 2.160609 5.562080 3.551044 4.790627 4.315212 2.930002 2.879706 2.515236 3.086961 5.020057 4.755194 0.000000 2.700419 4.114975 3.544358 2.175342 4.763293 1.106162 5.076620 2.162068 5.498617 2.869958 4.693046 3.698403 3.756203 3.954227 2.457555 2.482412 5.655105 5.058589 1.778284 0.000000 6.206876 4.038906 3.555764 4.142988 2.156992 5.500321 1.109089 5.748194 2.148250 5.458854 3.555508 4.117966 3.953720 4.325821 4.549285 3.643921 2.492630 2.394223 6.178672 6.090096 0.000000 4.586267 2.607893 2.923297 2.867019 2.196460 4.128332 1.105819 4.451364 2.175877 4.055006 2.910505 2.831332 3.395190 3.892871 3.350599 2.074819 3.103717 2.508425 4.977088 4.539708 1.759863 0.000000 3.405256 4.067506 2.946213 2.936829 4.167767 2.206676 4.485838 1.107553 4.160993 2.181313 2.950010 2.886904 2.157276 3.499776 3.934871 3.327682 4.566927 5.031916 2.508763 3.095296 5.574071 4.566973 0.000000 2.673399 4.468657 4.195259 3.546750 5.519572 2.165530 5.745134 1.106620 5.524548 2.141046 4.213410 3.534276 3.705763 4.659573 4.332865 3.864721 6.107380 6.216814 2.444182 2.455561 6.853838 5.526623 1.768472 0.000000 5.925858 4.021297 3.688693 4.604332 2.906952 5.465417 2.188870 5.074528 1.108880 4.755727 2.163438 3.509915 3.331947 4.527902 5.442826 4.298303 2.711564 3.853045 6.075527 6.281858 2.501497 3.092755 4.535836 6.088869 0.000000 5.281308 2.875320 4.352440 4.724422 3.562456 5.592942 2.156417 5.215973 1.106628 4.427530 2.167619 2.911049 4.206272 5.375351 5.523216 4.024781 3.846485 4.303745 6.447935 6.149107 2.378245 2.480569 5.023338 6.226129 1.777381 0.000000 2.104096 3.041870 4.704406 4.250041 5.503522 3.546086 5.102251 2.157238 4.363961 1.117894 2.860983 2.122773 4.076171 5.562816 5.263227 3.988788 6.056258 6.375458 4.310792 3.830128 6.125567 4.887842 2.453924 2.393003 5.002095 4.745080 0.000000 4.120493 3.303772 2.876028 3.426905 3.261582 3.627986 3.072323 2.814613 2.215601 2.726243 1.102384 2.159297 2.029170 3.764882 4.504260 3.361424 3.460068 4.334926 4.209930 4.496005 4.032425 3.478472 2.177295 3.727797 2.452066 3.087308 2.877740 0.000000 4.284629 2.906052 4.394448 4.698620 4.391227 4.908424 3.567937 3.920645 2.173793 3.093346 1.112238 2.119571 3.724070 5.389090 5.757732 4.255312 4.608788 5.408242 5.681502 5.545784 4.306601 3.836351 3.560025 4.709464 2.516379 2.395669 2.910204 1.762634 0.000000 1.001411 2.007631 4.982373 3.883806 5.542939 3.551186 4.897538 3.184416 4.749066 1.984241 3.830022 2.312185 4.937297 5.908505 4.545140 3.157013 6.450731 6.051748 4.609157 3.195930 5.791240 4.139122 4.050125 3.596045 5.758886 4.845773 2.670501 4.321276 4.239795 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:3,5,4,7,6,9,8,11,10,12,1,2/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1863609 0.8106111 0.5878389 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= 5886 NPrTT= 29226 LenC2= 5698 LenP2D= 19803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.39D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 156 156 156 156 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.266509170451 -541.376032787757 -0.109523617305 -541.494833362987 -0.118800575231 -540.654775638585 0.840057724402 -541.483325363151 -0.828549724566 -541.582964537557 -0.099639174406 -541.582930389341 0.000034148216 -541.583074111991 -0.000143722650 -541.583084015269 -0.000009903278 -541.583079639654 0.000004375615 -541.583079656981 -0.000000017327 -541.583079872620 -0.000000215639 -541.583079993318 -0.000000120699 -541.583080002722 -0.000000009404 -541.583080002919 -0.000000000197 -541.583080002957 -0.000000000038 -541.583080002981 -0.000000000024 -541.583080003 17 5.387689981360e+02 -2.818455918427e+03 9.598878024731e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.12D+02 2.78D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 1.11D+01 5.64D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 2.62D-02 1.55D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 7.33D-06 2.82D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.62D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.17D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.041 -5.000 109.202 -0.680 1.006 99.018 176.416 -8.406 171.536 1.591 13.984 190.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.700S 2018-02-20T17:42:12.000+01:00 -18.77367 -18.74907 -10.00019 -9.96036 -9.91690 -9.90310 -9.90303 -9.89133 -9.88970 -9.88961 -9.88940 -9.88660 -0.97343 -0.91766 -0.74306 -0.71701 -0.70708 -0.65105 -0.64311 -0.57956 -0.56524 -0.51435 -0.50265 -0.47725 -0.45581 -0.44591 -0.41356 -0.40515 -0.40012 -0.39556 -0.38631 -0.36272 -0.35767 -0.35106 -0.33634 -0.33352 -0.31925 -0.31731 -0.29681 -0.29191 -0.28495 -0.27918 -0.26917 -0.26513 -0.26335 -0.22277 -0.21188 -0.07898 0.05286 0.07003 0.08308 0.09668 0.10032 0.10873 0.11714 0.12916 0.13117 0.13553 0.14139 0.14914 0.15217 0.15570 0.16126 0.16722 0.17812 0.18454 0.19518 0.19900 0.20120 0.20828 0.21550 0.22055 0.22791 0.23472 0.24209 0.25014 0.26204 0.26858 0.28793 0.29339 0.31577 0.32253 0.32873 0.33195 0.34771 0.35701 0.36764 0.37525 0.38184 0.39011 0.41110 0.42005 0.42770 0.43355 0.45082 0.46337 0.47508 0.49292 0.50588 0.51398 0.53216 0.54112 0.55610 0.56014 0.59011 0.63271 0.64714 0.68271 0.70494 0.74603 0.76979 0.78588 0.85312 0.86962 0.88668 0.89942 0.92806 0.93401 0.95388 0.97303 0.99218 0.99708 1.00709 1.02677 1.03663 1.07849 1.08950 1.11877 1.13075 1.14848 1.15139 1.17237 1.18616 1.19849 1.24059 1.25556 1.28275 1.28696 1.36515 1.39915 1.44761 1.51951 1.70654 1.74710 22.41220 22.50356 22.53591 22.59195 22.61614 22.63360 22.65703 22.67513 22.68454 22.69350 41.52624 41.56062 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 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 -0.466253 -0.248755 -0.392744 -0.393372 -0.391156 -0.387907 -0.393126 -0.405694 -0.374609 -0.114556 -0.512856 0.157279 0.188299 0.207400 0.209370 0.221178 0.191592 0.192268 0.186588 0.231201 0.192888 0.229434 0.187241 0.228987 0.197525 0.215299 0.212150 0.229325 0.240931 0.362075 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 -0.104178 -0.248755 0.002955 0.037176 -0.007296 0.029882 0.029196 0.010535 0.038214 0.097594 -0.042600 0.157279 0.00000 8.74289237e-01 2.52691812e-01 1.01182829e+00 1.19040992e+02 -4.99962537e+00 1.09202211e+02 -6.79690766e-01 1.00564428e+00 9.90177565e+01 -16.5376 0.0001 0.0003 0.0005 9.7527 18.3362 75.9280 106.1587 152.9103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 75.8665 106.1425 152.8990 165.6623 172.5117 204.2337 233.7580 269.8113 288.8507 312.1438 329.0796 359.5278 415.5560 424.4572 460.5514 491.3738 512.5215 590.3654 651.7661 703.0013 722.7855 757.5066 783.1524 793.0760 846.4264 875.7490 893.0118 924.4685 948.0396 962.8138 1009.2847 1018.6298 1052.2613 1071.8928 1099.7385 1101.2609 1109.4227 1118.3994 1137.5278 1174.5889 1180.4040 1202.5552 1211.9239 1250.7913 1259.6731 1273.8737 1284.5589 1291.7029 1307.9137 1340.6630 1347.2699 1349.6169 1352.4292 1354.4846 1362.6805 1363.8934 1376.6596 1438.4318 1455.5694 1461.3854 1463.2786 1464.7274 1480.0588 1484.1659 1494.4276 1591.6157 2884.2378 2953.8651 2960.5005 2974.3692 2977.5450 2981.3635 2984.9013 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