Gaussian 09 GINC-KIMIK2025 CBGUSER 000242462 EM64L-G09RevD.01 17-Jan-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 240.12479999999988 0 1 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31648.inp" -scrdir="/scratch/" chk=000242462.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 000242462 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 13 11 14 12 15 10 11 12 8 9 10 19 11 12 20 21 22 23 16 24 25 17 26 27 18 28 29 30 31 32 33 34 35 36 37 38 1.374 1.4642 1.3691 1.4689 1.3699 1.4672 1.2059 1.2039 1.205 1.5462 1.5226 1.5283 1.1273 1.5237 1.5209 1.1329 1.1003 1.1028 1.0965 1.5137 1.1054 1.1044 1.5121 1.1035 1.1052 1.5128 1.106 1.1045 1.1008 1.0977 1.0965 1.0996 1.105 1.0949 1.0977 1.1009 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 11 12 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 21 21 22 1 1 4 2 2 5 3 3 6 1 1 1 16 16 24 2 2 2 17 17 26 3 3 3 18 18 28 13 13 13 30 30 31 14 14 14 33 33 34 15 15 15 36 36 37 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 9 10 19 10 19 19 11 12 20 12 20 20 21 22 23 22 23 23 4 7 7 5 8 8 6 8 8 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.4589 118.0386 118.1607 113.5096 109.0278 107.4246 109.8362 108.7895 108.0931 110.9948 110.6352 108.5601 110.8434 108.1659 107.5154 112.4672 110.6281 111.8048 107.06 107.201 107.41 122.5735 107.474 129.9519 123.8304 106.9523 129.2159 123.3188 107.7562 128.8968 109.8833 100.7431 108.372 113.3523 112.7631 110.9661 109.2978 108.3212 100.3594 113.2848 113.5936 111.0775 109.9397 100.3672 108.3285 113.4936 112.9235 110.9618 111.2023 111.6368 111.4864 107.1417 107.4181 107.7304 111.7586 111.3184 111.9698 106.1183 107.7598 107.6258 111.7114 111.2849 111.3965 107.2326 107.6611 107.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 9 9 19 19 7 7 12 12 20 20 7 7 11 11 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 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 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 7 16 24 25 5 8 17 26 27 6 8 18 28 29 11 12 20 11 12 20 11 12 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 0.051 -179.6949 76.9203 -163.2351 -46.6984 9.7231 -169.8811 72.4574 -51.4012 -167.8656 2.5168 -179.2624 -76.6809 163.4859 47.1444 54.2775 -69.2103 173.0356 -68.5055 168.0067 50.2525 174.587 51.0992 -66.655 -61.4482 58.2142 177.88 60.8882 -179.4494 -59.7836 179.0177 -61.3199 58.346 -84.3167 95.9626 150.725 -28.9957 32.165 -147.5557 99.1561 -80.4196 -137.4756 42.9488 -19.8393 160.5851 -169.8084 8.2814 66.6165 -115.2938 -51.4163 126.6734 -68.3408 51.2613 171.8076 179.8166 -60.5813 59.965 52.6722 172.2743 -67.1793 -80.4787 37.9873 158.5131 40.4037 158.8697 -80.6044 168.3697 -73.1643 47.3615 -51.0353 68.7887 -171.4824 60.4602 -179.7157 -59.9868 -172.1412 -52.3172 67.4117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 191 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9880 LenP2D= 31385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.05D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00187 0.00328 0.00474 0.00541 0.00583 0.00593 0.00659 0.00737 0.00816 0.00874 0.02128 0.02162 0.02346 0.03454 0.04086 0.04223 0.04429 0.04797 0.05087 0.05169 0.05190 0.05311 0.05456 0.05540 0.05582 0.05612 0.05638 0.05694 0.05716 0.05759 0.05777 0.05820 0.05855 0.05879 0.06047 0.06424 0.11598 0.11622 0.11696 0.13749 0.13765 0.13780 0.15180 0.15823 0.15903 0.15977 0.15988 0.16001 0.16005 0.16010 0.16026 0.16067 0.16110 0.16137 0.17435 0.17657 0.18626 0.19507 0.21317 0.22181 0.22387 0.23464 0.24618 0.24821 0.25042 0.25247 0.25303 0.25551 0.25607 0.27441 0.29562 0.29889 0.30292 0.30411 0.30818 0.30891 0.31002 0.31305 0.31406 0.32114 0.33033 0.33097 0.33131 0.33186 0.33215 0.33238 0.33330 0.33523 0.33600 0.33625 0.33704 0.33813 0.33944 0.34008 0.34045 0.34097 0.34230 0.34397 0.36042 0.36247 0.40091 0.47409 0.50454 0.50964 0.88039 1.01494 1.02210 RFO step: Lambda=-1.55151603D-08. 1 2 3 0.00558707 0.00001887 0.00000000 0.00001314 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.64184 2.82642 2.63317 2.83440 2.62171 2.83140 2.36419 2.36091 2.36476 2.96739 2.91024 2.89620 2.09297 2.89610 2.89322 2.08889 2.08420 2.08213 2.08454 2.89324 2.08215 2.08652 2.89343 2.08675 2.08150 2.89293 2.08106 2.08608 2.08397 2.08566 2.09004 2.08403 2.08497 2.08984 2.08569 2.08372 2.08984 2.03756 2.03673 2.03823 1.99034 1.91468 1.83589 1.94584 1.90374 1.86607 1.93593 1.94474 1.88509 1.94009 1.87865 1.87624 1.94765 1.91810 1.92183 1.90346 1.87476 1.89688 2.15310 1.92252 2.20749 2.16762 1.90368 2.21080 2.16618 1.91364 2.20277 1.93269 1.80873 1.89147 1.95773 1.94404 1.92373 1.93062 1.89058 1.80143 1.95051 1.95950 1.92460 1.93335 1.80364 1.88991 1.95995 1.94670 1.92416 1.93346 1.93644 1.91450 1.90199 1.88791 1.88833 1.93627 1.93423 1.91248 1.89716 1.88715 1.89544 1.93642 1.93453 1.91234 1.90352 1.88788 1.88792 -0.02982 3.12373 1.52302 -2.65768 -0.61414 0.08131 -3.01301 1.43716 -0.70615 -2.74669 0.05319 -3.12356 -1.50030 2.68039 0.63956 0.88056 -1.29083 2.93541 -1.31607 2.79573 0.73878 2.96562 0.79424 -1.26271 -1.14743 0.96643 3.05547 1.03271 -3.13662 -1.04758 3.08946 -1.07987 1.00917 -1.06744 2.08657 2.99396 -0.13522 0.91466 -2.21452 1.43604 -1.65680 -2.67312 0.51722 -0.62273 2.56762 -3.09960 0.00591 1.01454 -2.16313 -1.03732 2.06819 -1.13961 0.97533 3.06064 3.13229 -1.03597 1.04935 0.96661 3.08154 -1.11633 -1.20123 0.90802 2.99949 0.90681 3.01605 -1.17566 3.07993 -1.09401 0.99745 -0.97250 1.14509 -3.05586 1.03426 -3.13134 -1.04911 -3.07899 -0.96140 1.12084 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00007 -0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00003 0.00011 -0.00006 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00011 -0.00018 -0.00009 0.00024 0.00011 -0.00003 -0.00007 -0.00015 -0.00015 0.00019 0.00013 -0.00033 -0.00001 0.00018 -0.00006 -0.00008 0.00005 0.00009 -0.00009 0.00009 0.00000 0.00004 -0.00005 0.00006 -0.00012 0.00006 -0.00004 -0.00012 0.00017 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00015 0.00005 0.00003 0.00008 -0.00002 0.00000 0.00019 -0.00003 -0.00008 0.00000 -0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00006 0.00009 -0.00003 0.00000 0.00002 -0.00007 -0.00005 0.00008 -0.00002 0.00004 -0.00019 0.00017 -0.00003 -0.00002 -0.00004 0.00047 0.00038 0.00055 0.00052 0.00048 0.00048 0.00079 0.00300 0.00292 0.00298 -0.00095 -0.00055 -0.00097 -0.00103 -0.00063 -0.00105 -0.00102 -0.00062 -0.00104 -0.00011 -0.00008 0.00002 0.00012 0.00015 0.00025 -0.00014 -0.00011 -0.00001 0.00192 0.00230 0.00189 0.00226 0.00209 0.00246 -0.00367 -0.00376 -0.00377 -0.00386 -0.00374 -0.00383 0.00412 0.00443 0.00441 0.00473 0.00450 0.00481 -0.00004 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 -0.00066 -0.00063 -0.00066 -0.00064 -0.00061 -0.00065 -0.00059 -0.00056 -0.00059 -0.00011 -0.00005 -0.00007 -0.00003 0.00003 0.00001 -0.00010 -0.00003 -0.00005 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00007 -0.00006 0.00000 -0.00001 0.00001 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0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00003 0.00008 -0.00006 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00010 -0.00017 -0.00004 0.00018 0.00010 -0.00003 -0.00005 -0.00016 -0.00011 0.00018 0.00012 -0.00037 0.00000 0.00020 -0.00007 -0.00004 0.00006 0.00007 -0.00009 0.00007 0.00000 0.00002 -0.00002 0.00005 -0.00005 0.00000 -0.00004 -0.00013 0.00018 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00012 0.00001 0.00002 0.00007 0.00001 0.00001 0.00025 -0.00009 -0.00007 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00007 0.00003 0.00006 -0.00004 0.00000 0.00004 -0.00008 -0.00003 0.00008 -0.00002 0.00002 -0.00014 0.00009 0.00011 0.00010 0.00008 0.00028 0.00022 0.00022 0.00021 0.00019 0.00042 0.00072 0.00357 0.00351 0.00360 -0.00083 -0.00041 -0.00083 -0.00090 -0.00048 -0.00090 -0.00085 -0.00042 -0.00084 -0.00039 -0.00037 -0.00028 -0.00021 -0.00019 -0.00009 -0.00046 -0.00044 -0.00034 0.00183 0.00207 0.00177 0.00201 0.00195 0.00219 -0.00343 -0.00350 -0.00354 -0.00361 -0.00351 -0.00358 0.00413 0.00443 0.00441 0.00471 0.00450 0.00480 0.00004 0.00004 0.00005 0.00005 0.00006 0.00006 0.00004 0.00005 0.00006 -0.00042 -0.00038 -0.00040 -0.00044 -0.00040 -0.00042 -0.00037 -0.00033 -0.00035 -0.00014 -0.00007 -0.00012 -0.00011 -0.00003 -0.00008 -0.00018 -0.00011 -0.00015 2.64181 2.82643 2.63308 2.83442 2.62176 2.83142 2.36417 2.36093 2.36475 2.96737 2.91024 2.89624 2.09300 2.89619 2.89316 2.08885 2.08424 2.08211 2.08453 2.89323 2.08215 2.08652 2.89343 2.08674 2.08150 2.89298 2.08104 2.08610 2.08397 2.08566 2.09004 2.08405 2.08498 2.08984 2.08570 2.08369 2.08984 2.03756 2.03684 2.03806 1.99030 1.91486 1.83599 1.94581 1.90369 1.86591 1.93582 1.94492 1.88520 1.93972 1.87865 1.87643 1.94758 1.91806 1.92189 1.90353 1.87467 1.89695 2.15310 1.92254 2.20747 2.16767 1.90362 2.21080 2.16614 1.91350 2.20295 1.93271 1.80870 1.89145 1.95773 1.94406 1.92373 1.93050 1.89059 1.80145 1.95058 1.95951 1.92461 1.93360 1.80355 1.88984 1.95993 1.94664 1.92415 1.93346 1.93645 1.91451 1.90198 1.88789 1.88832 1.93629 1.93416 1.91252 1.89722 1.88711 1.89544 1.93645 1.93445 1.91230 1.90360 1.88786 1.88794 -0.02996 3.12382 1.52312 -2.65758 -0.61406 0.08160 -3.01279 1.43739 -0.70594 -2.74650 0.05361 -3.12284 -1.49674 2.68391 0.64316 0.87973 -1.29123 2.93458 -1.31697 2.79526 0.73788 2.96477 0.79381 -1.26356 -1.14782 0.96606 3.05519 1.03250 -3.13681 -1.04767 3.08900 -1.08031 1.00883 -1.06561 2.08864 2.99573 -0.13321 0.91661 -2.21232 1.43261 -1.66030 -2.67666 0.51361 -0.62623 2.56404 -3.09548 0.01034 1.01895 -2.15842 -1.03283 2.07299 -1.13957 0.97537 3.06069 3.13234 -1.03591 1.04942 0.96665 3.08159 -1.11627 -1.20164 0.90764 2.99909 0.90637 3.01566 -1.17608 3.07956 -1.09434 0.99711 -0.97264 1.14502 -3.05598 1.03415 -3.13137 -1.04919 -3.07917 -0.96150 1.12068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.024970 0.005586 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.144039e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 13 11 14 12 15 10 11 12 8 9 10 19 11 12 20 21 22 23 16 24 25 17 26 27 18 28 29 30 31 32 33 34 35 36 37 38 1.398 1.4957 1.3934 1.4999 1.3874 1.4983 1.2511 1.2493 1.2514 1.5703 1.54 1.5326 1.1076 1.5326 1.531 1.1054 1.1029 1.1018 1.1031 1.531 1.1018 1.1041 1.5311 1.1043 1.1015 1.5309 1.1012 1.1039 1.1028 1.1037 1.106 1.1028 1.1033 1.1059 1.1037 1.1027 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 11 12 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 21 21 22 1 1 4 2 2 5 3 3 6 1 1 1 16 16 24 2 2 2 17 17 26 3 3 3 18 18 28 13 13 13 30 30 31 14 14 14 33 33 34 15 15 15 36 36 37 1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 9 10 19 10 19 19 11 12 20 12 20 20 21 22 23 22 23 23 4 7 7 5 8 8 6 8 8 16 24 25 24 25 25 17 26 27 26 27 27 18 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.7438 116.6963 116.7819 114.0379 109.703 105.1885 111.4887 109.0761 106.9178 110.9207 111.4254 108.0075 111.159 107.6385 107.5003 111.592 109.8988 110.1129 109.06 107.4161 108.6833 123.3637 110.1522 126.4801 124.1955 109.0726 126.6695 124.1132 109.6433 126.2093 110.7348 103.6323 108.3732 112.1696 111.3853 110.2217 110.6163 108.3222 103.2145 111.7562 112.2711 110.2716 110.7729 103.341 108.2841 112.2969 111.5377 110.2462 110.7791 110.9496 109.6927 108.9758 108.1691 108.1932 110.9404 110.8235 109.5773 108.6993 108.126 108.6008 110.9485 110.8401 109.5688 109.0637 108.1675 108.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 9 9 9 10 10 10 19 19 19 8 8 8 10 10 10 19 19 19 8 8 9 9 19 19 7 7 12 12 20 20 7 7 11 11 20 20 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 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 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 7 16 24 25 5 8 17 26 27 6 8 18 28 29 11 12 20 11 12 20 11 12 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 4 2 5 2 5 2 5 3 6 3 6 3 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -1.7083 178.9765 87.2624 -152.274 -35.1879 4.6589 -172.6325 82.3433 -40.4592 -157.3737 3.0474 -178.9669 -85.9609 153.5753 36.6442 50.4523 -73.9588 168.1865 -75.4052 160.1836 42.3289 169.9177 45.5065 -72.3482 -65.7427 55.3724 175.0657 59.17 -179.7149 -60.0216 177.0131 -61.8718 57.8214 -61.1596 119.5517 171.5413 -7.7474 52.4062 -126.8825 82.2791 -94.9277 -153.1586 29.6346 -35.6796 147.1136 -177.5943 0.3388 58.1287 -123.9383 -59.4343 118.4987 -65.2948 55.8821 175.3619 179.4668 -59.3564 60.1235 55.3824 176.5592 -63.9609 -68.8251 52.0258 171.8581 51.9563 172.8072 -67.3605 176.4668 -62.6823 57.15 -55.7201 65.6088 -175.088 59.2585 -179.4126 -60.1094 -176.4129 -55.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.815189 0.000000 5.114585 3.660344 0.000000 2.264168 3.292631 5.661937 0.000000 4.970599 2.271361 3.359837 4.040247 0.000000 4.836780 4.622811 2.267609 5.295111 3.712415 0.000000 2.341951 3.245840 3.698687 2.481306 3.250312 2.872933 0.000000 3.074551 2.326496 2.336793 3.339155 2.467883 2.463047 1.546208 0.000000 3.617084 3.991375 4.406736 2.922048 3.150526 3.095310 1.522576 2.566555 0.000000 1.374040 3.161412 4.810982 1.205934 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2.177331 2.822739 1.101815 3.492107 3.249175 2.904747 5.914084 5.251290 4.972800 6.516105 5.131464 5.872652 2.516212 3.858548 1.795571 0.000000 4.026331 4.663434 5.480220 2.874785 4.391940 3.976767 2.181021 3.554984 1.103091 2.790101 4.044753 4.168143 5.120952 5.548199 6.495660 5.413036 5.109507 7.222038 2.493634 4.346507 1.778062 1.791503 0.000000 2.056184 4.472946 6.311724 3.761085 6.453472 6.508453 4.423585 4.586863 5.765049 3.279874 5.211771 5.798307 1.101827 5.514681 7.652603 2.198004 6.029671 7.725115 4.564372 3.773041 5.984808 6.593375 6.009902 0.000000 2.120671 3.894559 6.635495 2.450453 5.918767 6.655863 4.042478 4.510982 5.033989 2.575485 4.780598 5.954564 1.104140 4.658836 8.084658 2.189980 4.765003 8.462080 4.505901 4.044199 5.006145 6.027748 5.178492 1.809468 0.000000 5.597403 2.123774 4.840292 5.139002 2.491890 6.049697 4.951996 4.082071 5.125572 5.040990 2.603592 4.978714 6.224581 1.104260 6.054790 7.617919 2.194807 7.258321 5.963788 4.331937 4.393248 5.455715 6.058587 6.416210 5.700427 0.000000 4.935190 2.053848 5.638855 4.612336 3.782193 6.781717 5.091995 4.428013 5.582851 4.649572 3.288973 5.660078 5.151605 1.101484 7.016832 6.577949 2.199092 7.978540 6.076671 4.316411 4.920872 6.193631 6.362600 5.249474 4.477277 1.809835 0.000000 7.013540 5.572142 2.054060 7.926099 4.366597 3.774380 5.772958 4.406575 6.267138 6.934770 4.561797 3.272894 8.301835 6.408545 1.101249 9.453980 7.487788 2.198997 5.874753 4.613353 6.519720 5.707979 7.270340 8.199169 8.603361 5.899021 6.975387 0.000000 6.698659 5.766358 2.121644 7.422883 4.275081 2.480450 5.041632 4.038868 5.298578 6.432457 4.508670 2.578602 8.130251 6.753038 1.103907 9.080884 7.547654 2.191572 4.967743 4.537287 5.744974 4.535017 6.182532 8.221335 8.500161 6.386891 7.494300 1.809072 0.000000 2.797405 5.740801 7.672607 2.893367 7.244485 6.927396 4.373286 5.467530 5.148492 3.072820 6.180204 6.656990 2.181329 6.680341 8.969732 1.102790 6.496528 9.162041 4.373181 5.207049 5.468902 6.122963 4.793910 3.110420 2.514110 7.675239 6.752010 9.721051 9.190052 0.000000 2.725728 6.141431 7.371658 4.036728 7.666902 6.744699 4.688258 5.503774 5.821858 3.651359 6.501357 6.485842 2.184156 7.302162 8.556845 1.103685 7.468018 8.461010 4.384687 4.981244 6.341172 6.635065 5.631880 2.552199 3.107385 8.218274 7.295487 9.344843 8.900962 1.796055 0.000000 3.444618 6.326783 8.378436 4.163636 8.182071 8.012979 5.591558 6.350453 6.606297 4.220488 7.013620 7.575367 2.169915 7.204730 9.697503 1.106002 7.237000 9.752626 5.599080 5.805163 6.861558 7.567175 6.419875 2.539102 2.553552 8.231479 7.005556 10.370194 10.094436 1.788865 1.789863 0.000000 5.376608 2.829535 5.812099 3.926764 2.862833 6.068805 4.337293 4.278503 3.891907 4.314055 3.037659 5.342451 5.997043 2.183478 7.062207 7.067837 1.102820 8.287813 5.436075 4.877591 2.849732 4.419644 4.537386 6.593642 5.348064 2.502206 3.111917 7.207798 7.073756 6.766351 7.774195 7.731397 0.000000 4.538246 2.694894 6.397069 3.026297 3.955661 6.661472 4.329235 4.477031 4.306824 3.677884 3.538490 5.858567 4.753253 2.182381 7.811458 5.802372 1.103321 8.826726 5.393563 4.743918 3.445874 5.147727 4.759282 5.365572 3.910314 3.107300 2.572364 8.041780 7.987802 5.555151 6.655089 6.300413 1.792686 0.000000 6.130878 3.443334 6.965781 4.785089 4.182086 7.578026 5.694339 5.505127 5.514300 5.313535 4.197292 6.696201 6.384232 2.168446 8.268706 7.531752 1.105897 9.453139 6.797486 5.829737 4.517719 6.137635 6.100885 6.850353 5.529099 2.579842 2.520102 8.275200 8.442548 7.337898 8.377346 7.980869 1.788317 1.794079 0.000000 6.446241 6.205706 2.726654 8.018032 5.807146 4.000762 5.872651 4.663633 6.834561 6.832423 5.447869 3.627984 7.625207 7.383566 2.184013 8.611839 8.546856 1.103701 5.608264 4.391029 7.361756 6.460082 7.679695 7.309080 8.208623 7.194321 7.731471 2.553034 3.108346 9.079304 8.257210 9.471772 8.455548 8.828082 9.453584 0.000000 6.165429 6.415787 2.803037 7.572763 5.755514 2.854171 5.207039 4.363976 5.998132 6.377701 5.433976 3.057980 7.501261 7.711378 2.181860 8.267232 8.627227 1.102659 4.709144 4.365095 6.718874 5.482904 6.701305 7.397733 8.158588 7.617438 8.232240 3.111307 2.515261 8.572823 7.821406 9.235414 8.365617 8.814019 9.624893 1.796943 0.000000 7.684081 7.325011 3.446032 9.008613 6.391061 4.149856 6.648529 5.577008 7.307567 7.852437 6.317511 4.207664 8.992652 8.439314 2.168104 9.886852 9.474134 1.105895 6.311964 5.609944 7.886858 6.682738 8.114141 8.811693 9.567612 8.126883 8.950014 2.538504 2.555304 10.223424 9.493876 10.825437 9.193873 9.834056 10.379255 1.789497 1.788679 0.000000 0.4855822 0.2679056 0.2115794 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= 217 217 218 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9843 LenP2D= 31132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.006990826740 -919.153562912891 -0.146572086151 -919.245832351792 -0.092269438901 -918.604278136586 0.641554215206 -919.440443680498 -0.836165543912 -919.487485386217 -0.047041705719 -919.488923706102 -0.001438319885 -919.489094997317 -0.000171291215 -919.489109885219 -0.000014887902 -919.489210103636 -0.000100218417 -919.489210126938 -0.000000023303 -919.489210491887 -0.000000364949 -919.489210608477 -0.000000116589 -919.489210657468 -0.000000048991 -919.489210657932 -0.000000000464 -919.489210658009 -0.000000000076 -919.489210658029 -0.000000000020 -919.489210658 17 9.162794746352e+02 -5.087196661654e+03 1.784250275592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18773530e-01 7.17808195e-01 -1.14343926e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018893057 0.006293900 -0.004934922 0.000637601 0.014982774 -0.011953222 -0.010985045 -0.003922521 -0.015932976 -0.064193005 -0.024052790 0.014247951 -0.000536053 -0.058379819 0.041140892 0.032972921 0.010274582 0.061491546 0.002055150 0.009091250 0.010661902 0.005592933 0.013064478 -0.008525696 0.002048001 -0.011799004 0.011766787 0.061394540 0.016473595 -0.006733387 0.010338949 0.049252394 -0.035158114 -0.030401366 -0.004075804 -0.047134619 0.002931244 0.002550622 -0.010119653 0.000172975 -0.000523125 -0.011451505 -0.000956761 -0.009591383 -0.005462927 -0.007297691 0.003561732 0.007818690 -0.009180326 0.002774302 0.010875634 0.008343172 0.007965640 0.003084824 -0.010015139 -0.008418069 -0.004804663 -0.000820434 -0.010918900 0.013636618 -0.002191127 0.000158679 -0.001224856 0.000110834 0.001208131 -0.000843840 -0.001659171 0.005074922 0.002009856 -0.007315046 0.002178542 -0.001047894 -0.002139669 0.002273409 -0.000989961 -0.002474670 -0.001754468 -0.001135944 -0.004424136 -0.005721704 0.001471843 0.007045143 -0.000945004 0.003805450 0.002879643 -0.000517138 -0.000467049 -0.001187244 -0.002020609 -0.000310784 0.004740639 0.002469187 -0.000166690 -0.003158688 0.003610085 -0.003789048 0.001345334 -0.002449496 0.001083039 0.000220342 -0.000590947 -0.003277461 -0.005041351 -0.003527793 -0.003877333 -0.001833205 0.000182177 -0.005035953 -0.000466955 -0.000592102 0.002049381 0.004554604 -0.003639723 -0.000765915 0.064193005 0.016152943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.510985020017 -919.511046570326 -0.000061550309 -919.511117838964 -0.000071268639 -919.511115099067 0.000002739897 -919.511118485591 -0.000003386524 -919.511118500433 -0.000000014841 -919.511118561028 -0.000000060595 -919.511118565381 -0.000000004353 -919.511118565744 -0.000000000363 -919.511118565815 -0.000000000071 -919.511118565792 0.000000000024 -919.511118566 11 9.152301056700e+02 -5.040000131785e+03 1.761390209483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13240 0.85928 0.94961 0.90178 1.17307 1.09524 1.14705 0.38625 0.29557 0.33611 1.13242 0.85925 0.95163 0.90287 1.05448 1.18298 1.17371 0.24576 0.38496 0.37660 1.13241 0.85926 0.95153 0.90104 1.06655 1.19234 1.15556 0.26370 0.39277 0.34328 1.13253 0.85915 0.97541 0.85647 1.07192 1.18945 1.11686 0.22215 0.42180 0.38962 1.13253 0.85912 0.97666 0.85695 1.21355 1.06914 1.09360 0.41834 0.21767 0.38550 1.13253 0.85915 0.97597 0.85710 1.22598 1.06581 1.08568 0.36931 0.38861 0.27120 1.17430 0.81399 0.72308 0.63015 0.88667 0.88267 0.85870 0.07412 0.12789 0.02359 1.17425 0.81390 0.72127 0.67997 0.84477 0.89442 0.91756 0.06133 0.09374 0.11451 1.17420 0.81431 0.72153 0.71596 0.93836 0.90325 0.87957 0.21460 0.18698 0.16746 1.17468 0.81381 0.80565 0.26899 0.89033 0.78208 0.74852 0.06291 0.09362 0.11474 1.17464 0.81388 0.80438 0.25508 0.79734 0.88419 0.74951 0.08005 0.05483 0.13080 1.17463 0.81388 0.80211 0.26098 0.89007 0.73994 0.80227 0.07846 0.14566 0.07018 1.17445 0.81419 0.75111 0.60376 0.83954 0.83719 0.89575 0.13156 0.06897 0.14136 1.17445 0.81419 0.75186 0.60544 0.79668 0.85524 0.91860 0.07303 0.13562 0.13677 1.17445 0.81418 0.75193 0.60772 0.68327 0.89935 0.98919 0.03735 0.12521 0.17595 1.17423 0.81440 0.72795 0.67370 0.92887 0.87954 0.90972 0.21754 0.14384 0.19302 1.17422 0.81440 0.72694 0.68273 0.88952 0.93909 0.89273 0.16245 0.22573 0.16080 1.17423 0.81441 0.72778 0.67484 0.89095 0.89374 0.93433 0.16175 0.16742 0.22475 0.50585 0.22576 0.50096 0.18482 0.51009 0.25666 0.50793 0.23916 0.50977 0.26732 0.51616 0.26179 0.51041 0.25689 0.51051 0.25378 0.51612 0.26177 0.51564 0.25605 0.51055 0.25356 0.50839 0.24160 0.50865 0.26392 0.50704 0.27654 0.50866 0.24641 0.50633 0.24450 0.50707 0.27805 0.50858 0.26389 0.50841 0.24115 0.50687 0.27382 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276372 -0.264660 -0.258442 -0.235334 -0.223065 -0.231353 -0.195162 -0.315722 -0.716230 0.244665 0.255311 0.221809 -0.257886 -0.261895 -0.258612 -0.662804 -0.668618 -0.664201 0.268395 0.314221 0.233256 0.252906 0.222907 0.222050 0.232695 0.235710 0.222111 0.228309 0.235890 0.250007 0.227435 0.216418 0.244926 0.249171 0.214890 0.227532 0.250435 0.219309 0.00000 4.46000414e-02 5.91892018e-01 -1.23877469e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1134 1.5044 -3.1487 3.4914 -95.8578 -100.6321 -107.1526 -2.6354 1.2262 0.4705 5.3564 0.5820 -5.9384 -2.6354 1.2262 0.4705 45.4664 -9.0888 15.7957 -23.8100 -56.5093 -44.1202 -15.4241 -22.5735 -8.9388 6.8664 -3477.7026 -2462.9995 -858.9998 370.9082 11.0394 342.1186 -161.9450 46.2707 -134.5225 -944.8761 -789.0829 -549.1452 -33.1504 50.7123 159.5124 0 -919.5111186 3.716E-9 4.201E-6 3.9823502,0.432738,-4.4150883,-1.959391,0.9116176,0.3498216 C01 [X(C12H20O6)] 0.0446 0.591892 -1.2387747 @ 0.000000810 -0.000002475 0.000000701 0.000003525 -0.000001554 0.000002307 -0.000001116 -0.000006127 0.000003212 0.000016949 0.000002288 -0.000007611 -0.000002917 0.000001876 0.000001915 -0.000003023 -0.000002137 -0.000002274 0.000000989 -0.000008608 -0.000002116 0.000004345 0.000001173 0.000002247 -0.000000218 0.000005598 -0.000000594 -0.000017335 0.000000926 0.000010105 0.000005784 0.000004100 -0.000007390 -0.000000521 0.000000712 0.000005874 -0.000000274 0.000003051 0.000004197 -0.000012339 -0.000005068 -0.000000341 -0.000001882 0.000002026 -0.000004459 0.000005105 -0.000000360 -0.000005099 0.000003399 0.000006524 -0.000006379 0.000005160 0.000002561 0.000006481 0.000000266 0.000003722 0.000002359 -0.000000111 0.000001064 -0.000002682 -0.000002363 0.000000224 0.000000547 -0.000004516 -0.000003308 -0.000000308 0.000000551 -0.000004257 -0.000000255 0.000003480 0.000000389 0.000000838 0.000001103 0.000001749 -0.000001061 -0.000001585 0.000003587 -0.000002857 -0.000000507 0.000004579 -0.000003913 0.000000618 0.000002020 -0.000001576 -0.000003913 -0.000005367 0.000000946 0.000002047 0.000001394 0.000000290 0.000000123 -0.000000259 0.000002299 0.000001622 0.000002159 0.000004062 -0.000003196 0.000001234 -0.000002244 0.000000224 -0.000003727 -0.000001206 0.000000996 0.000000874 -0.000002010 0.000002280 -0.000001423 0.000002393 -0.000004120 -0.000009471 0.000001034 0.000000559 0.000000313 0.000002565 240.12479999999988 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242462 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17963.inp" -scrdir="/scratch/" chk=000242462-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 000242462 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000038 0.080755 0.021754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.286440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1443.8687327734 220 512 220 70 70 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.484087 0.000000 4.984735 3.915918 0.000000 2.333092 3.420375 5.926291 0.000000 4.975087 2.336499 3.109301 4.635189 0.000000 4.717433 4.764571 2.331953 5.365559 3.786356 0.000000 2.404075 3.140364 3.777644 2.488779 3.386747 2.879581 0.000000 2.916550 2.384515 2.386810 3.540766 2.489269 2.484666 1.570273 0.000000 3.760897 3.778714 4.486223 2.877063 3.318272 3.248001 1.540035 2.609136 0.000000 1.397999 3.058726 4.894052 1.251075 4.198617 4.346721 1.532604 2.537200 2.539645 0.000000 3.785200 1.393412 2.878083 3.755740 1.249341 3.556033 2.555994 1.532553 2.999596 3.166910 0.000000 4.152871 3.685450 1.387352 4.915548 2.927756 1.251377 2.562461 1.531027 3.240662 3.871057 2.527180 0.000000 1.495675 4.234815 6.315526 2.774592 6.107363 6.210694 3.801595 4.294766 4.999004 2.464409 4.904948 5.598766 0.000000 4.772796 1.499898 5.044217 4.215934 2.787977 6.017481 4.426081 3.786575 4.714479 4.229429 2.463570 4.960256 5.261927 0.000000 6.335927 5.374262 1.498314 7.312998 4.234671 2.781397 5.019255 3.790360 5.557145 6.261176 4.272970 2.458249 7.694473 6.403579 0.000000 2.490498 5.622387 7.439116 3.355924 7.310918 6.943410 4.547172 5.382742 5.587308 3.248092 6.153722 6.562479 1.531035 6.633852 8.736798 0.000000 5.125288 2.492257 6.036605 3.837163 3.332299 6.533423 4.590385 4.435510 4.476564 4.263159 3.198505 5.668226 5.523985 1.531138 7.381581 6.686384 0.000000 6.590296 6.307779 2.493097 7.949659 5.549285 3.331469 5.632088 4.530840 6.398123 6.783803 5.344249 3.231512 7.895042 7.485777 1.530875 8.816981 8.520194 0.000000 2.570571 4.104304 3.922042 3.188656 4.262431 2.579944 1.107551 2.145631 2.171010 2.136223 3.464333 2.625550 4.006991 5.467129 4.977454 4.503454 5.693323 5.324916 0.000000 2.439510 2.446573 2.616426 3.720699 3.273794 3.149686 2.181936 1.105393 3.525037 2.615889 2.144121 2.140975 3.706815 3.935895 4.043260 4.906643 4.795919 4.512425 2.532921 0.000000 4.130383 3.355626 4.817218 2.796227 2.876850 4.010359 2.199594 2.929997 1.102910 2.805891 2.735324 3.764028 5.205302 3.987949 5.965807 5.928885 3.531429 6.975469 3.101221 3.842754 0.000000 4.568252 4.325380 4.136970 3.965260 3.271840 2.631508 2.177331 2.822738 1.101814 3.492107 3.249174 2.904747 5.914084 5.251289 4.972800 6.516105 5.131463 5.872652 2.516212 3.858548 1.795570 0.000000 4.026331 4.663433 5.480221 2.874785 4.391941 3.976767 2.181021 3.554984 1.103092 2.790101 4.044752 4.168143 5.120951 5.548199 6.495659 5.413036 5.109507 7.222038 2.493634 4.346507 1.778062 1.791503 0.000000 2.056184 4.472945 6.311725 3.761085 6.453472 6.508453 4.423585 4.586863 5.765049 3.279874 5.211771 5.798307 1.101827 5.514681 7.652602 2.198004 6.029670 7.725115 4.564371 3.773040 5.984808 6.593375 6.009901 0.000000 2.120671 3.894559 6.635495 2.450453 5.918766 6.655863 4.042478 4.510981 5.033989 2.575484 4.780598 5.954563 1.104140 4.658836 8.084658 2.189981 4.765002 8.462080 4.505900 4.044198 5.006145 6.027747 5.178491 1.809468 0.000000 5.597403 2.123774 4.840291 5.139002 2.491889 6.049696 4.951996 4.082071 5.125572 5.040990 2.603592 4.978714 6.224581 1.104260 6.054790 7.617919 2.194807 7.258320 5.963787 4.331937 4.393248 5.455714 6.058587 6.416210 5.700426 0.000000 4.935190 2.053849 5.638856 4.612337 3.782193 6.781717 5.091995 4.428013 5.582852 4.649572 3.288974 5.660078 5.151605 1.101485 7.016832 6.577949 2.199092 7.978540 6.076671 4.316411 4.920872 6.193631 6.362600 5.249473 4.477277 1.809835 0.000000 7.013541 5.572143 2.054060 7.926099 4.366598 3.774380 5.772958 4.406575 6.267138 6.934770 4.561796 3.272895 8.301835 6.408545 1.101249 9.453980 7.487788 2.198997 5.874753 4.613354 6.519720 5.707979 7.270340 8.199169 8.603361 5.899020 6.975388 0.000000 6.698659 5.766358 2.121643 7.422883 4.275081 2.480449 5.041631 4.038868 5.298577 6.432456 4.508669 2.578602 8.130251 6.753038 1.103907 9.080883 7.547654 2.191572 4.967743 4.537287 5.744974 4.535017 6.182532 8.221335 8.500161 6.386890 7.494300 1.809072 0.000000 2.797405 5.740800 7.672607 2.893367 7.244485 6.927397 4.373286 5.467529 5.148493 3.072819 6.180204 6.656989 2.181329 6.680340 8.969731 1.102790 6.496528 9.162040 4.373181 5.207048 5.468903 6.122963 4.793910 3.110420 2.514109 7.675238 6.752010 9.721051 9.190051 0.000000 2.725728 6.141431 7.371658 4.036729 7.666902 6.744699 4.688258 5.503774 5.821859 3.651359 6.501357 6.485842 2.184156 7.302163 8.556845 1.103686 7.468018 8.461010 4.384687 4.981244 6.341173 6.635065 5.631880 2.552199 3.107385 8.218274 7.295487 9.344844 8.900962 1.796055 0.000000 3.444618 6.326783 8.378436 4.163636 8.182070 8.012979 5.591558 6.350452 6.606297 4.220487 7.013621 7.575367 2.169915 7.204730 9.697503 1.106002 7.236999 9.752625 5.599079 5.805163 6.861558 7.567175 6.419874 2.539102 2.553552 8.231479 7.005556 10.370194 10.094436 1.788865 1.789863 0.000000 5.376608 2.829535 5.812099 3.926764 2.862832 6.068805 4.337293 4.278503 3.891907 4.314055 3.037659 5.342451 5.997043 2.183478 7.062207 7.067837 1.102820 8.287813 5.436074 4.877591 2.849732 4.419643 4.537386 6.593642 5.348063 2.502206 3.111917 7.207798 7.073756 6.766351 7.774195 7.731397 0.000000 4.538246 2.694894 6.397070 3.026298 3.955661 6.661472 4.329235 4.477031 4.306825 3.677884 3.538491 5.858567 4.753254 2.182381 7.811458 5.802372 1.103321 8.826726 5.393563 4.743918 3.445874 5.147726 4.759282 5.365572 3.910314 3.107301 2.572364 8.041780 7.987802 5.555151 6.655090 6.300413 1.792686 0.000000 6.130878 3.443334 6.965781 4.785089 4.182085 7.578025 5.694339 5.505127 5.514300 5.313534 4.197292 6.696201 6.384232 2.168446 8.268706 7.531752 1.105897 9.453139 6.797486 5.829737 4.517719 6.137634 6.100885 6.850352 5.529099 2.579843 2.520102 8.275200 8.442548 7.337897 8.377346 7.980868 1.788317 1.794078 0.000000 6.446241 6.205706 2.726654 8.018032 5.807146 4.000761 5.872651 4.663634 6.834560 6.832422 5.447869 3.627984 7.625207 7.383566 2.184013 8.611839 8.546856 1.103700 5.608264 4.391029 7.361756 6.460082 7.679695 7.309080 8.208623 7.194320 7.731471 2.553034 3.108346 9.079304 8.257210 9.471771 8.455548 8.828082 9.453584 0.000000 6.165429 6.415787 2.803037 7.572763 5.755514 2.854171 5.207038 4.363976 5.998132 6.377701 5.433976 3.057979 7.501261 7.711378 2.181859 8.267232 8.627226 1.102659 4.709144 4.365095 6.718874 5.482904 6.701305 7.397732 8.158588 7.617437 8.232240 3.111307 2.515261 8.572822 7.821406 9.235413 8.365617 8.814019 9.624892 1.796943 0.000000 7.684080 7.325011 3.446031 9.008613 6.391061 4.149855 6.648528 5.577008 7.307566 7.852437 6.317510 4.207664 8.992652 8.439313 2.168104 9.886851 9.474133 1.105895 6.311964 5.609944 7.886858 6.682738 8.114140 8.811693 9.567612 8.126882 8.950014 2.538504 2.555304 10.223424 9.493876 10.825436 9.193872 9.834056 10.379255 1.789497 1.788679 0.000000 C12H20O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:16,17,18,9,13,14,15,7,8,10,11,12,4,5,6,1,2,3/E:(2,3)(6,7)(11,12)(14,15)(17,18)/CRV:10.3,11.3,12.3,13.1,14.1,15.1/rA:38OOOO1O1O1CCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s4s7;s2s5s8;s3s6s8;s1;s2;s3;s13;s14;s15;s7;s8;s9;s9;s9;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4855822 0.2679056 0.2115794 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= 11026 NPrTT= 55716 LenC2= 9843 LenP2D= 31132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.020409126518 -919.149256657229 -0.128847530711 -919.208907919412 -0.059651262183 -918.605148998514 0.603758920898 -919.477788240890 -0.872639242376 -919.508690541701 -0.030902300811 -919.510921911857 -0.002231370156 -919.511150063764 -0.000228151908 -919.511172789685 -0.000022725920 -919.511097362338 0.000075427347 -919.511094115553 0.000003246784 -919.511097946117 -0.000003830563 -919.511097950480 -0.000000004363 -919.511097995400 -0.000000044919 -919.511097996319 -0.000000000919 -919.511097996896 -0.000000000577 -919.511097996925 -0.000000000030 -919.511097997 17 9.152302357129e+02 -5.040000364415e+03 1.761390297932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908182. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.67D+02 3.91D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.28D+02 2.75D+00. 114 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.44D-01 4.51D-02. 114 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 8.19D-05 8.23D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.52D-09 6.08D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.57D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.93D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.280 3.367 142.717 -3.482 0.847 132.125 256.197 5.846 229.174 -11.813 3.290 241.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2747.400S 2018-01-17T09:30:06.000+01:00 -18.80934 -18.80907 -18.80448 -18.76749 -18.76492 -18.76134 -10.03673 -10.03550 -10.02840 -9.95899 -9.95783 -9.95761 -9.94278 -9.93338 -9.89637 -9.89533 -9.89064 -9.88071 -1.01555 -1.00899 -1.00569 -0.93665 -0.93463 -0.92972 -0.76499 -0.71153 -0.70280 -0.69556 -0.66292 -0.60938 -0.60321 -0.58325 -0.55689 -0.51869 -0.49938 -0.48643 -0.47399 -0.45572 -0.44703 -0.43551 -0.41990 -0.41834 -0.41575 -0.40688 -0.39772 -0.39557 -0.38723 -0.38184 -0.37889 -0.35879 -0.35498 -0.35261 -0.34595 -0.34259 -0.33673 -0.33565 -0.32601 -0.32525 -0.31793 -0.31469 -0.30485 -0.29775 -0.29350 -0.29272 -0.26231 -0.25908 -0.25477 -0.23520 -0.23168 -0.22801 -0.05917 -0.05383 -0.04138 0.04616 0.04996 0.05637 0.07882 0.08967 0.09589 0.10085 0.10297 0.10366 0.11885 0.12268 0.12614 0.13674 0.14250 0.15084 0.15278 0.15432 0.15792 0.16136 0.16605 0.16863 0.17430 0.18049 0.18843 0.19059 0.19404 0.19465 0.19728 0.20091 0.20593 0.20802 0.21395 0.22695 0.22988 0.24167 0.25113 0.25704 0.26018 0.26274 0.26597 0.26799 0.27490 0.27997 0.28738 0.29951 0.30473 0.30951 0.31295 0.31645 0.32709 0.34417 0.35480 0.37103 0.37887 0.38691 0.39474 0.40331 0.41195 0.41620 0.42694 0.44349 0.45194 0.45638 0.46835 0.47906 0.49570 0.51157 0.52301 0.52885 0.53714 0.55179 0.57175 0.58064 0.59083 0.64987 0.67909 0.71279 0.73548 0.74256 0.74908 0.78565 0.79863 0.80577 0.82166 0.82998 0.85275 0.86058 0.86698 0.87070 0.88321 0.89079 0.90724 0.91853 0.93610 0.93833 0.94632 0.95372 0.99092 1.01192 1.01861 1.03237 1.06155 1.07370 1.07660 1.08028 1.08258 1.08701 1.09253 1.09991 1.10256 1.11356 1.11637 1.16597 1.17872 1.18728 1.21831 1.23677 1.26049 1.28343 1.30341 1.32206 1.39605 1.46608 1.67102 1.70541 1.71827 1.74327 1.77449 1.80284 22.34778 22.46377 22.48163 22.48790 22.49358 22.49833 22.61063 22.61161 22.61496 22.62616 22.65955 22.68240 41.50660 41.51122 41.52267 41.54900 41.56474 41.57615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276367 -0.264621 -0.258424 -0.235308 -0.223055 -0.231370 -0.195049 -0.315565 -0.716253 0.244612 0.255110 0.221756 -0.257903 -0.261887 -0.258639 -0.662748 -0.668572 -0.664088 0.268359 0.314208 0.233261 0.252885 0.222910 0.222062 0.232690 0.235707 0.222116 0.228320 0.235895 0.249983 0.227429 0.216413 0.244926 0.249138 0.214887 0.227504 0.250393 0.219286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C C C C C C C -0.276367 -0.264621 -0.258424 -0.235308 -0.223055 -0.231370 0.073310 -0.001357 -0.007198 0.244612 0.255110 0.221756 0.196849 0.195937 0.205576 0.031077 0.040380 0.033095 0.00000 1.68521054e-01 -3.15257855e-01 -1.32624597e+00 1.71280161e+02 3.36709414e+00 1.42717177e+02 -3.48156474e+00 8.46853818e-01 1.32125009e+02 -8.8179 -5.4618 -1.3881 -0.0009 -0.0009 -0.0008 17.4774 30.6727 36.4752 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9455 30.6047 36.4713 48.1347 54.1222 62.3123 70.6693 82.9978 88.3074 99.2725 119.7601 134.8634 160.6645 175.1553 197.1899 207.8552 209.8783 221.9507 263.3984 269.9280 288.0206 315.4155 325.1522 341.9960 381.9572 395.3464 441.4152 445.9453 494.7940 564.7738 615.3694 657.4481 681.5293 719.4278 749.6206 764.1447 795.4917 810.3683 813.6663 816.5139 825.3231 849.8283 874.6531 931.5724 952.3532 1006.3231 1013.8788 1021.4909 1044.1858 1066.5498 1093.3529 1095.8037 1096.8308 1114.8327 1128.4412 1140.5661 1156.4235 1157.3105 1158.9648 1172.4811 1234.3194 1261.8091 1275.4221 1277.5301 1278.7972 1319.7723 1329.7443 1353.9563 1355.3232 1359.1062 1389.8838 1392.0154 1395.7963 1399.8291 1455.4879 1458.6783 1459.0454 1462.9653 1463.3004 1463.7046 1468.9135 1478.4835 1484.9039 1485.2407 1487.5162 1637.5167 1642.7254 1644.1934 2992.4898 2993.6176 2994.3780 3007.3849 3011.2544 3028.4868 3030.7904 3033.6681 3036.7491 3087.4315 3088.2509 3089.4826 3092.7222 3096.0159 3096.4278 3101.2494 3117.4813 3118.7489 3120.6201 3122.9892 4.4876 4.4958 3.4202 4.2813 3.0883 3.4387 4.5422 3.5449 3.4762 4.5527 3.7051 4.0513 2.9389 2.6471 1.1474 1.2854 1.3753 1.6080 2.1828 2.4979 2.5947 3.3296 3.9586 5.4920 4.6432 3.4747 3.4387 3.7409 3.9593 6.8489 4.5131 4.8231 5.3803 3.7792 3.5529 2.2973 2.1229 1.3564 1.5770 1.8266 2.7441 3.6357 3.4818 2.3475 2.6766 2.5140 2.7845 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