Gaussian 09 GINC-KIMIK2077 CBGUSER 000097786 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1675999999998 0 1 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3226.inp" -scrdir="/scratch/" chk=000097786.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097786 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 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 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 4 5 5 6 7 7 7 8 8 9 9 9 11 11 12 13 14 14 15 15 16 17 18 19 19 20 21 21 22 22 12 21 13 21 15 22 17 22 7 34 10 8 10 23 11 14 10 16 19 12 24 13 18 18 25 16 17 26 20 27 20 28 29 30 31 32 33 1.361 1.4423 1.3609 1.4421 1.3608 1.4422 1.3608 1.4421 1.4245 0.9727 1.2475 1.5118 1.5444 1.0953 1.3873 1.3964 1.4545 1.397 1.406 1.3799 1.084 1.3761 1.3798 1.397 1.0867 1.3798 1.3761 1.0831 1.3797 1.084 1.3969 1.0875 1.084 1.0961 1.0961 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 15 17 7 5 5 5 8 8 10 7 7 11 10 10 16 6 6 7 8 8 12 1 1 11 2 2 12 8 8 18 3 3 16 9 9 15 4 4 15 13 13 14 9 9 20 17 17 19 1 1 1 2 2 30 3 3 3 4 4 32 1 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 21 22 22 34 8 10 23 10 23 23 11 14 14 16 19 19 7 9 9 12 24 24 11 13 13 12 18 18 18 25 25 16 17 17 15 26 26 15 20 20 14 27 27 20 28 28 19 29 29 2 30 31 30 31 31 4 32 33 32 33 33 101.0034 101.0118 101.0102 101.0138 107.4491 109.3822 109.2897 105.3441 113.1717 110.9606 108.3857 119.0561 118.9453 121.9986 119.7407 119.6668 120.5925 119.1564 120.1188 120.7246 116.9411 122.218 120.8409 125.9235 112.3197 121.7567 112.3254 125.9262 121.7484 119.9119 121.0114 119.0765 125.93 112.319 121.751 117.6518 122.9871 119.3508 112.3236 125.9311 121.7452 117.6433 121.519 120.8377 120.6069 120.7039 118.6884 117.6526 121.5123 120.8351 113.3396 108.6657 108.6666 108.6789 108.6777 108.7235 113.3333 108.6659 108.6734 108.6759 108.675 108.729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 21 21 13 13 13 22 22 15 15 15 22 22 17 17 17 34 34 34 5 5 10 10 23 23 5 5 8 8 23 23 7 7 14 14 7 7 11 11 16 16 19 19 10 10 19 19 10 10 16 16 8 8 24 24 1 1 11 11 2 2 12 12 8 8 25 25 3 3 17 17 3 3 16 16 4 4 15 15 9 9 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 12 21 21 21 13 13 21 21 21 15 15 22 22 22 17 17 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 13 2 30 31 12 18 1 30 31 16 17 4 32 33 15 20 3 32 33 8 10 23 11 14 11 14 11 14 6 9 6 9 6 9 12 24 12 24 18 25 18 25 6 7 6 7 15 26 15 26 20 28 20 28 1 13 1 13 2 18 2 18 14 27 14 27 13 27 13 27 9 26 9 26 4 20 4 20 19 29 19 29 17 29 17 29 -179.9553 -0.0323 0.0402 -120.886 120.9655 0.0106 179.9564 -0.0321 120.8866 -120.9512 -179.9573 -0.0274 0.0404 -120.8779 120.9629 0.0186 179.946 -0.0372 120.8756 -120.9588 172.2471 -63.3458 52.9217 -116.6522 63.3281 121.241 -58.7787 -0.8567 179.1236 -5.7134 174.4057 116.4451 -63.4358 -120.0292 60.0899 179.9941 0.0252 0.0144 -179.9545 -179.9887 -0.1368 -0.009 179.8429 150.095 -30.0253 -29.8818 149.9979 -179.9638 -1.1394 0.0128 178.8373 179.9712 -0.3445 -0.0054 179.6789 179.9096 -0.0067 -0.1211 179.9627 0.015 -179.9334 179.9417 -0.0067 -179.9288 0.0756 0.0122 -179.9833 -0.0045 179.9911 -179.8593 0.1363 179.9093 1.0406 -0.0144 -178.8831 0.0061 -179.9247 179.9393 0.0085 -179.9215 0.1393 -0.0006 -179.9398 -0.0009 179.9388 -179.6915 0.2482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10641 LenP2D= 34438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00216 0.00304 0.00785 0.00965 0.01435 0.01618 0.01924 0.02060 0.02079 0.02138 0.02179 0.02181 0.02197 0.02211 0.02239 0.02247 0.02250 0.02268 0.02310 0.02335 0.02340 0.02344 0.02348 0.03288 0.06452 0.06769 0.07564 0.07639 0.08318 0.09610 0.10017 0.11577 0.11619 0.11865 0.11866 0.15583 0.15823 0.15965 0.15998 0.16002 0.16023 0.16342 0.18347 0.20672 0.22204 0.22463 0.23053 0.23493 0.23552 0.24067 0.24556 0.24608 0.24630 0.24928 0.24990 0.26021 0.28756 0.29184 0.29890 0.31745 0.33729 0.33987 0.34105 0.34128 0.34543 0.35097 0.35193 0.35373 0.35510 0.35514 0.35653 0.35859 0.36602 0.37905 0.38315 0.38611 0.40780 0.41939 0.42656 0.43257 0.43584 0.45464 0.46171 0.46993 0.47206 0.47973 0.48314 0.48897 0.49442 0.49581 0.49647 0.51362 0.52455 0.53459 0.82015 RFO step: Lambda=-1.65645590D-08. 1 2 3 0.00212646 0.00000557 0.00000000 0.00000479 0.00000169 0.00000169 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 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 2.68001 2.81168 2.67947 2.81164 2.67666 2.80656 2.65780 2.82328 2.75539 1.89417 2.40791 2.89729 2.93626 2.09299 2.69106 2.67922 2.80378 2.70797 2.69174 2.63711 2.06846 2.66611 2.64047 2.68290 2.06955 2.62755 2.67320 2.06234 2.64571 2.06509 2.67139 2.06745 2.06429 2.09011 2.08061 2.08517 2.08320 1.83485 1.83419 1.84624 1.84541 1.84885 1.94388 1.89758 1.86650 1.93418 1.90980 1.91048 2.08724 2.09199 2.10322 2.12644 2.05640 2.10021 2.03656 2.12805 2.11857 2.04582 2.12222 2.11479 2.22694 1.92666 2.12943 1.92790 2.23015 2.12495 2.12327 2.08334 2.07653 2.22490 1.92453 2.13374 2.04073 2.13511 2.10719 1.93181 2.22384 2.12753 2.03968 2.11820 2.12530 2.12848 2.05391 2.10078 2.03568 2.11855 2.12896 1.87717 1.90251 1.90230 1.90220 1.90274 1.97450 1.87569 1.90782 1.90684 1.89706 1.89771 1.97608 3.03800 -0.12295 0.19801 -1.86196 2.25851 0.12659 -3.03527 -0.19930 1.86088 -2.25951 3.11858 -0.02820 0.04291 -2.01300 2.09905 0.02538 -3.12109 -0.04196 2.02091 -2.10402 -1.86598 0.27014 2.33139 -1.89335 1.20712 2.27495 -0.90777 0.16657 -3.01615 -0.26608 2.87786 1.87590 -1.26334 -2.29930 0.84464 3.09963 -0.01389 -0.00057 -3.11408 -3.10234 0.02830 -0.00226 3.12838 3.13609 -0.00797 0.01236 -3.13170 -3.12518 0.03560 -0.00189 -3.12429 3.12607 -0.01322 0.00206 -3.13723 3.12268 0.00248 -0.04687 3.11612 -0.00238 -3.12514 3.12112 -0.00164 -3.12045 0.02284 -0.00118 -3.14107 0.00308 -3.14022 -3.12760 0.01229 3.13605 -0.02440 0.00022 3.12295 0.00173 -3.13530 3.13845 0.00142 -3.13750 0.00263 -0.00128 3.13885 -0.00044 -3.14055 3.13879 -0.00133 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 -0.00001 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 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -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 0.00000 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 0.00006 -0.00005 0.00007 -0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00011 0.00002 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0.00026 0.00033 0.00032 0.00038 0.00036 -0.00016 -0.00026 -0.00015 -0.00024 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00011 -0.00010 -0.00013 -0.00009 -0.00005 -0.00001 0.00010 0.00007 0.00002 -0.00001 -0.00092 0.00015 -0.00082 0.00025 -0.00002 0.00089 -0.00092 -0.00001 0.00095 0.00089 -0.00013 -0.00019 0.00013 0.00019 0.00016 0.00022 -0.00009 -0.00013 0.00003 -0.00001 0.00004 0.00011 -0.00006 0.00001 0.00005 0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00191 0.00193 0.00112 0.00092 -0.00186 -0.00187 -0.00185 -0.00002 0.00012 0.00003 0.00094 0.00090 0.00086 0.00081 0.00084 0.00080 0.00004 0.00009 0.00011 0.00016 0.00016 0.00021 -0.00019 -0.00029 -0.00015 -0.00025 0.00001 -0.00001 -0.00003 -0.00005 -0.00011 -0.00016 -0.00018 -0.00023 -0.00017 -0.00018 -0.00009 -0.00010 0.00013 0.00008 0.00006 0.00001 -0.00093 0.00018 -0.00084 0.00027 -0.00002 0.00092 -0.00095 -0.00002 0.00095 0.00093 -0.00017 -0.00019 0.00019 0.00021 0.00021 0.00023 -0.00023 -0.00022 0.00004 0.00005 0.00009 0.00027 -0.00015 0.00004 0.00015 0.00017 -0.00007 -0.00005 0.00002 0.00000 0.00008 0.00005 2.68007 2.81163 2.67954 2.81157 2.67663 2.80659 2.65784 2.82325 2.75554 1.89420 2.40789 2.89719 2.93622 2.09300 2.69107 2.67925 2.80378 2.70793 2.69176 2.63711 2.06845 2.66614 2.64047 2.68291 2.06956 2.62758 2.67316 2.06235 2.64572 2.06509 2.67137 2.06745 2.06429 2.09026 2.08045 2.08521 2.08316 1.83436 1.83370 1.84619 1.84537 1.84883 1.94388 1.89759 1.86642 1.93429 1.90980 1.91043 2.08716 2.09208 2.10320 2.12643 2.05640 2.10022 2.03666 2.12807 2.11846 2.04581 2.12221 2.11481 2.22704 1.92652 2.12945 1.92776 2.23029 2.12495 2.12329 2.08335 2.07649 2.22490 1.92455 2.13373 2.04073 2.13516 2.10713 1.93180 2.22383 2.12755 2.03966 2.11822 2.12531 2.12847 2.05394 2.10077 2.03567 2.11855 2.12897 1.87684 1.90259 1.90236 1.90226 1.90280 1.97455 1.87567 1.90782 1.90682 1.89706 1.89774 1.97608 3.03497 -0.12699 0.20448 -1.85542 2.26490 0.13065 -3.03221 -0.20577 1.85434 -2.26590 3.11757 -0.02946 0.04482 -2.01108 2.10098 0.02650 -3.12017 -0.04382 2.01904 -2.10587 -1.86600 0.27026 2.33141 -1.89240 1.20802 2.27581 -0.90696 0.16741 -3.01535 -0.26604 2.87795 1.87602 -1.26318 -2.29914 0.84485 3.09943 -0.01417 -0.00072 -3.11433 -3.10233 0.02829 -0.00229 3.12833 3.13599 -0.00813 0.01218 -3.13194 -3.12535 0.03543 -0.00198 -3.12439 3.12620 -0.01313 0.00212 -3.13722 3.12174 0.00266 -0.04771 3.11639 -0.00240 -3.12422 3.12017 -0.00165 -3.11950 0.02377 -0.00135 -3.14126 0.00327 -3.14001 -3.12739 0.01251 3.13582 -0.02462 0.00026 3.12300 0.00181 -3.13503 3.13831 0.00146 -3.13735 0.00280 -0.00135 3.13880 -0.00042 -3.14056 3.13886 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.015454 0.002127 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.981195e-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 4 5 5 6 7 7 7 8 8 9 9 9 11 11 12 13 14 14 15 15 16 17 18 19 19 20 21 21 22 22 12 21 13 21 15 22 17 22 7 34 10 8 10 23 11 14 10 16 19 12 24 13 18 18 25 16 17 26 20 27 20 28 29 30 31 32 33 1.4182 1.4879 1.4179 1.4879 1.4164 1.4852 1.4064 1.494 1.4581 1.0024 1.2742 1.5332 1.5538 1.1076 1.424 1.4178 1.4837 1.433 1.4244 1.3955 1.0946 1.4108 1.3973 1.4197 1.0952 1.3904 1.4146 1.0913 1.4 1.0928 1.4136 1.094 1.0924 1.106 1.101 1.1034 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 15 17 7 5 5 5 8 8 10 7 7 11 10 10 16 6 6 7 8 8 12 1 1 11 2 2 12 8 8 18 3 3 16 9 9 15 4 4 15 13 13 14 9 9 20 17 17 19 1 1 1 2 2 30 3 3 3 4 4 32 1 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 21 22 22 34 8 10 23 10 23 23 11 14 14 16 19 19 7 9 9 12 24 24 11 13 13 12 18 18 18 25 25 16 17 17 15 26 26 15 20 20 14 27 27 20 28 28 19 29 29 2 30 31 30 31 31 4 32 33 32 33 33 105.1292 105.0914 105.782 105.7342 105.9311 111.3761 108.7233 106.9428 110.8205 109.4233 109.4623 119.5899 119.8623 120.5054 121.8362 117.8229 120.3329 116.6866 121.9282 121.3851 117.217 121.5944 121.1686 127.594 110.3892 122.0073 110.4607 127.7784 121.7506 121.6543 119.3666 118.9762 127.4775 110.2674 122.2545 116.9252 122.3326 120.7329 110.6847 127.4164 121.8983 116.8651 121.3639 121.771 121.9532 117.6807 120.366 116.6357 121.3838 121.9804 107.5541 109.0059 108.9939 108.9879 109.0188 113.1302 107.469 109.3101 109.2537 108.6937 108.7306 113.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 21 21 13 13 13 22 22 15 15 15 22 22 17 17 17 34 34 34 5 5 10 10 23 23 5 5 8 8 23 23 7 7 14 14 7 7 11 11 16 16 19 19 10 10 19 19 10 10 16 16 8 8 24 24 1 1 11 11 2 2 12 12 8 8 25 25 3 3 17 17 3 3 16 16 4 4 15 15 9 9 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 12 21 21 21 13 13 21 21 21 15 15 22 22 22 17 17 22 22 22 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 11 13 2 30 31 12 18 1 30 31 16 17 4 32 33 15 20 3 32 33 8 10 23 11 14 11 14 11 14 6 9 6 9 6 9 12 24 12 24 18 25 18 25 6 7 6 7 15 26 15 26 20 28 20 28 1 13 1 13 2 18 2 18 14 27 14 27 13 27 13 27 9 26 9 26 4 20 4 20 19 29 19 29 17 29 17 174.0647 -7.0444 11.3453 -106.6823 129.4031 7.2529 -173.908 -11.4188 106.6205 -129.4605 178.6817 -1.6156 2.4585 -115.3362 120.2666 1.4539 -178.8253 -2.4043 115.7897 -120.5514 -106.9127 15.4782 133.5787 -108.4808 69.1627 130.3451 -52.0114 9.5436 -172.8129 -15.2452 164.8894 107.4814 -72.384 -131.7402 48.3944 177.5956 -0.7956 -0.0325 -178.4237 -177.7511 1.6214 -0.1295 179.243 179.6848 -0.4569 0.7082 -179.4334 -179.0597 2.0399 -0.1084 -179.0088 179.1106 -0.7572 0.118 -179.7498 178.9161 0.1422 -2.6854 178.5407 -0.1364 -179.0574 178.8272 -0.0938 -178.7886 1.3088 -0.0677 -179.9702 0.1767 -179.9212 -179.1982 0.7039 179.6827 -1.3982 0.0125 178.9316 0.099 -179.6397 179.82 0.0813 -179.7654 0.1505 -0.0731 179.8428 -0.0251 -179.9405 179.8392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409885 0.000000 6.182894 7.517807 0.000000 7.636294 8.364131 2.409823 0.000000 5.767685 6.229797 6.677577 7.792492 0.000000 7.031772 7.217728 5.936511 6.298734 2.637837 0.000000 4.937338 5.596585 5.308689 6.460347 1.424477 2.412170 0.000000 3.653710 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0.14436 0.10289 0.08996 0.52394 0.25660 0.51685 0.22413 0.51611 0.21234 0.51703 0.22970 0.51549 0.22928 0.51382 0.20910 0.51467 0.22342 0.51974 0.24226 0.51996 0.24390 0.51907 0.23902 0.51919 0.23904 0.49605 0.15201 -1.7914 4.4257 0.9818 4.8744 -118.9221 -128.2838 -119.5515 1.5298 -2.8922 -2.0041 3.3304 -6.0314 2.7010 1.5298 -2.8922 -2.0041 -12.0252 89.3066 -6.7412 -3.7288 66.8285 7.2727 -13.1553 -36.7056 17.1804 -1.0901 -5680.7811 -2552.3992 -780.5965 59.9783 -27.6782 -3.4986 -103.2427 27.5386 -15.2218 -1264.7726 -1135.9269 -539.4876 124.3258 -62.8953 -8.4372 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 0 288.1675999999998 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400594 0.000000 6.394491 7.469509 0.000000 8.394222 9.014742 2.402076 0.000000 5.879122 6.394986 6.868529 7.934603 0.000000 7.116172 7.202615 6.164972 6.437670 2.626563 0.000000 5.076046 5.730284 5.450682 6.614087 1.458088 2.411698 0.000000 3.767195 4.198608 5.489032 6.853814 2.471093 3.385906 1.533181 0.000000 6.313685 6.785155 3.766291 4.187947 3.833788 2.413425 2.648937 3.287026 0.000000 6.128018 6.494727 5.056967 5.671518 2.448433 1.274213 1.553804 2.541350 1.483694 0.000000 2.524570 3.648382 5.325233 7.096578 3.479050 4.711890 2.556318 1.424050 4.132079 3.707818 0.000000 1.418198 2.323691 5.949547 7.742010 4.630247 5.751365 3.817395 2.406893 5.159131 4.830357 1.395501 0.000000 2.322918 1.417914 6.646525 8.143406 5.015917 5.814944 4.327892 2.795471 5.500859 5.105001 2.454583 1.410844 0.000000 4.185908 3.761843 6.241105 7.308263 3.137471 3.497002 2.554488 1.417781 3.805661 3.035584 2.467343 2.782060 2.400186 0.000000 6.374278 7.202413 1.416425 2.320496 5.825637 4.819812 4.439946 4.657486 2.406512 3.787623 4.843781 5.631907 6.192315 5.325503 0.000000 5.594169 6.427416 2.517183 3.639931 4.448359 3.711193 3.050756 3.362739 1.432994 2.549088 3.701190 4.669487 5.263536 4.152427 1.390439 0.000000 7.621539 8.181525 2.322820 1.406448 6.581890 5.033819 5.296134 5.628535 2.795465 4.277508 6.039369 6.798850 7.172751 6.079210 1.414596 2.456381 0.000000 3.648039 2.527901 6.805233 7.961805 4.434479 4.863393 3.873309 2.477583 4.948780 4.391673 2.885781 2.453077 1.397275 1.419731 6.082747 5.074035 6.865686 0.000000 7.577451 7.824121 4.183143 3.743027 4.919689 2.828061 3.928917 4.569929 1.424407 2.490600 5.493245 6.420399 6.593341 4.814632 2.782002 2.478725 2.394386 5.893984 0.000000 8.187615 8.493070 3.651479 2.516165 6.236215 4.241627 5.128458 5.630222 2.481654 3.810026 6.348636 7.175033 7.382305 5.896700 2.460541 2.896479 1.400047 6.814926 1.413639 0.000000 1.487878 1.487854 7.451761 9.291586 6.818258 7.933310 6.112755 4.657243 7.289215 7.068620 3.675488 2.307928 2.307104 4.647861 7.411945 6.686737 8.551362 3.677062 8.452009 9.052838 0.000000 7.712820 8.605955 1.485169 1.494015 8.117630 7.062197 6.718534 6.797148 4.664794 6.090061 6.734223 7.286635 7.854075 7.405784 2.314362 3.677349 2.312961 7.932287 4.651223 3.686394 8.661298 0.000000 5.067661 6.160290 5.044531 6.440581 2.072184 3.192983 1.107562 2.169497 2.864280 2.188101 2.618717 4.007213 4.824018 3.456860 4.202127 2.868551 5.211311 4.645113 4.216168 5.255515 6.293308 6.382773 0.000000 2.833794 4.496809 5.116677 7.083299 3.689958 5.115330 2.783631 2.204377 4.339615 4.019178 1.094581 2.174088 3.448437 3.467200 4.791018 3.700179 6.093239 3.980097 5.752281 6.533440 4.214152 6.587665 2.388052 0.000000 5.280132 4.680569 6.680726 7.427080 3.068142 2.866286 2.744194 2.175394 3.733486 2.803148 3.453739 3.877098 3.394833 1.095157 5.595416 4.436914 6.131965 2.172894 4.509376 5.699061 5.683238 7.736304 3.805976 4.367674 0.000000 4.700178 5.826334 2.816239 4.481646 4.141474 4.087948 2.717879 2.836197 2.217509 2.819954 2.836641 3.865211 4.681571 3.879080 2.162243 1.091344 3.444115 4.722294 3.480626 3.987536 5.908152 4.205309 2.323556 2.673422 4.394534 0.000000 4.498399 2.840969 7.581229 8.527497 5.189887 5.350911 4.754338 3.473485 5.630804 5.078992 3.978552 3.447422 2.176245 2.200825 6.819839 5.890185 7.454970 1.092799 6.394612 7.293058 4.220279 8.599185 5.616238 5.072819 2.525856 5.663092 0.000000 8.232157 8.286934 5.277035 4.674685 4.915100 2.453364 4.199078 4.941956 2.161880 2.647537 6.052179 6.982067 7.021284 5.001895 3.875332 3.452681 3.398620 6.140239 1.094045 2.181507 9.036197 5.694621 4.657545 6.392948 4.463917 4.367409 6.522927 0.000000 9.213559 9.389738 4.500634 2.829508 7.111058 4.903630 6.094621 6.619529 3.478449 4.687383 7.398690 8.189720 8.308072 6.769995 3.454109 3.988784 2.178606 7.661370 2.197134 1.092377 10.019165 4.227626 6.272589 7.616081 6.463452 5.079749 8.039198 2.545317 0.000000 2.123432 2.123181 8.423138 10.311710 7.131926 8.517171 6.620903 5.208697 8.087822 7.714596 4.232012 2.951326 2.949863 5.198844 8.357573 7.545023 9.525867 4.232230 9.298023 9.984608 1.106037 9.678577 6.797643 4.701202 6.205479 6.712909 4.710702 9.828992 10.964563 0.000000 2.119516 2.119814 7.455349 9.293027 7.726778 8.658916 6.894747 5.452931 7.774596 7.738158 4.435471 3.111239 3.111088 5.444575 7.586936 7.045755 8.701799 4.438611 8.871151 9.319386 1.101011 8.561983 7.019132 4.892289 6.467037 6.307513 4.897234 9.528149 10.258740 1.841811 0.000000 7.696955 8.441713 2.122990 2.122818 8.742716 7.695453 7.307979 7.173989 5.320010 6.721910 7.030177 7.381283 7.846912 7.654682 3.025484 4.321247 3.020767 7.995933 5.305089 4.325781 8.501989 1.103422 7.050505 6.973893 8.035302 4.773457 8.589879 6.327593 4.792943 9.557797 8.275992 0.000000 8.407550 9.495042 2.121493 2.122517 8.710973 7.747643 7.351919 7.555532 5.371960 6.771620 7.428213 8.052991 8.736130 8.284114 3.059626 4.364856 3.054442 8.867695 5.356013 4.368101 9.438959 1.102383 6.884910 7.142662 8.626176 4.819477 9.586075 6.380020 4.829803 10.424922 9.330170 1.841737 0.000000 6.622184 6.871048 7.193976 7.970271 1.002353 1.989761 1.983193 3.003579 3.789302 2.311366 4.220691 5.297758 5.480893 3.318898 6.019536 4.693013 6.577657 4.668646 4.637809 6.024648 7.461686 8.332538 2.772454 4.551078 2.906109 4.607661 5.265505 4.420914 6.794699 7.811487 8.357104 8.966181 8.960554 0.000000 0.3906982 0.1737176 0.1351367 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10477 LenP2D= 33752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1066.50502123572 -1066.46603840868 0.038982827046 -1066.72636796926 -0.260329560585 -1066.74526329400 -0.018895324735 -1066.81254643688 -0.067283142887 -1066.81715937562 -0.004612938740 -1066.81802701373 -0.000867638100 -1066.81812847946 -0.000101465739 -1066.81814585153 -0.000017372071 -1066.81848898507 -0.000343133538 -1066.81849100867 -0.000002023594 -1066.81848966036 0.000001348308 -1066.81849173181 -0.000002071450 -1066.81849179786 -0.000000066055 -1066.81849180008 -0.000000002219 -1066.81849180038 -0.000000000299 -1066.81849180044 -0.000000000058 -1066.81849180046 -0.000000000024 -1066.81849180 18 1.064071106729e+03 -5.978201891625e+03 2.105993133047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04804646e-01 1.74120697e+00 3.86258750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004916810 0.017882133 0.011671403 0.014195041 0.013707691 -0.010451391 -0.001805130 0.014398672 0.014893484 -0.012412034 0.012008880 -0.005749270 0.025929387 -0.010307053 -0.003985615 -0.001666422 -0.026275566 -0.009940556 -0.005417268 0.004577946 0.003632529 -0.019719354 -0.022035299 0.005585762 0.003923469 0.001074844 -0.003615158 0.005930196 -0.000175255 0.001399139 0.000486513 0.009333658 0.009665000 -0.028117431 -0.028471103 0.017674235 -0.011887842 -0.036927294 -0.020218271 -0.000943497 -0.006221734 -0.007738417 0.029911630 -0.034609001 0.008642174 0.001444313 0.010403524 0.010895066 0.003307828 -0.029130473 -0.028411535 0.003083905 -0.006580923 -0.012120855 -0.002844835 -0.005614779 -0.007038845 -0.002668179 -0.006595767 -0.012494331 0.038985055 0.064328024 0.002734237 -0.033259033 0.065579834 0.021984201 -0.006081719 0.014971661 0.007003705 -0.001999722 0.000966483 0.006109851 -0.002314404 -0.005063273 0.000190902 0.004081098 -0.000396859 0.004901598 0.003364048 0.000317028 -0.005593531 0.002973749 -0.005108639 0.000257698 -0.003666809 0.001432540 -0.004939535 0.006466668 -0.000940984 0.002887805 -0.003766116 0.005548161 -0.002685793 0.003621434 0.005378520 -0.002349482 -0.005969774 -0.001243252 0.003419920 -0.008081576 -0.016212347 0.003783877 0.065579834 0.015864197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1066.86867681763 -1066.86872830851 -0.000051490879 -1066.86872883256 -0.000000524043 -1066.86890378107 -0.000174948517 -1066.86890228993 0.000001491146 -1066.86890491252 -0.000002622594 -1066.86890655238 -0.000001639859 -1066.86890664024 -0.000000087863 -1066.86890664147 -0.000000001223 -1066.86890664168 -0.000000000212 -1066.86890664168 -0.000000000005 -1066.86890664174 -0.000000000058 -1066.86890664 12 1.062060043221e+03 -5.893222570020e+03 2.064779218572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836651 -18.830656 -18.816113 -18.816002 -18.773284 -18.749266 -10.037370 -10.022425 -10.002069 -9.998181 -9.992730 -9.976097 -9.975364 -9.966162 -9.940222 -9.939026 -9.937155 -9.931223 -9.925592 -9.921511 -9.921086 -9.913933 -1.052390 -1.033693 -0.972525 -0.969225 -0.950194 -0.916834 -0.812190 -0.795529 -0.731929 -0.715627 -0.709545 -0.695255 -0.661094 -0.642660 -0.615613 -0.594068 -0.585546 -0.572635 -0.558494 -0.526010 -0.489021 -0.483835 -0.481364 -0.479557 -0.473870 -0.468606 -0.460876 -0.457105 -0.435105 -0.425624 -0.417491 -0.407659 -0.403624 -0.392001 -0.385156 -0.377208 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PT9844.300S 2017-06-21T21:14:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.220408 -0.211947 -0.215078 -0.203118 -0.413426 -0.188153 -0.368574 0.681308 0.468577 -0.009065 -0.610530 0.184829 0.139864 -0.385535 0.180486 -0.519279 0.152178 -0.327906 -0.387555 -0.331481 -0.259906 -0.262551 0.219463 0.259025 0.271556 0.253269 0.255224 0.277083 0.261904 0.237999 0.236134 0.241910 0.241768 0.351938 0.00000 -18.74927 -10.03737 -10.02243 -10.00207 -9.99818 -9.99273 -9.97610 -9.97536 -9.96616 -9.94022 -9.93903 -9.93715 -9.93122 -9.92559 -9.92151 -9.92109 -9.91393 -1.05239 -1.03369 -0.97253 -0.96923 -0.95019 -0.91683 -0.81219 -0.79553 -0.73193 -0.71563 -0.70955 -0.69526 -0.66109 -0.64266 -0.61561 -0.59407 -0.58555 -0.57263 -0.55849 -0.52601 -0.48902 -0.48383 -0.48136 -0.47956 -0.47387 -0.46861 -0.46088 -0.45711 -0.43510 -0.42562 -0.41749 -0.40766 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85925 0.95428 0.91028 1.13418 1.10365 1.16666 0.31335 0.31221 0.38126 1.13242 0.85925 0.95435 0.91033 1.20982 1.08548 1.10908 0.39167 0.28455 0.32474 1.13241 0.85925 0.95437 0.90913 1.11135 1.05215 1.24302 0.30454 0.27160 0.42390 1.13242 0.85924 0.95587 0.90858 1.17938 1.00404 1.22053 0.38515 0.20977 0.39430 1.13236 0.85942 0.94566 0.92194 1.25250 0.97341 1.20898 0.48884 0.23735 0.42270 1.13254 0.85915 0.97244 0.87742 1.22513 1.06257 1.07765 0.43035 0.25432 0.35868 1.17437 0.81392 0.73183 0.67411 0.85533 0.78989 0.93042 0.09929 0.06916 0.23187 1.17438 0.81402 0.75519 0.36729 0.82625 0.86425 0.89543 0.07769 -0.13250 -0.28346 1.17432 0.81389 0.74913 0.46869 0.88017 0.88312 0.85260 -0.03822 -0.18683 0.01128 1.17464 0.81369 0.78924 0.39533 0.85720 0.83386 0.76453 0.12028 0.07785 0.13347 1.17430 0.81407 0.74393 0.56467 0.84592 0.87323 0.92479 0.22079 0.18418 0.22311 1.17438 0.81391 0.77088 0.32531 0.88287 0.79420 0.88637 0.09437 0.05292 0.00756 1.17439 0.81394 0.77188 0.33380 0.80821 0.84010 0.91330 0.11810 0.00298 0.06580 1.17436 0.81406 0.74901 0.56253 0.83222 0.88637 0.89907 0.15062 0.21783 0.09324 1.17437 0.81389 0.77107 0.31947 0.93843 0.78030 0.84886 0.01136 0.02841 0.12461 1.17430 0.81394 0.74642 0.57758 0.89593 0.88591 0.85496 0.16178 0.12852 0.22453 1.17441 0.81389 0.77655 0.32993 0.81039 0.85816 0.88431 0.09487 -0.03307 0.12405 1.17433 0.81413 0.74722 0.54653 0.84834 0.85914 0.92601 0.16299 0.08436 0.16415 1.17439 0.81403 0.75330 0.56680 0.85974 0.92574 0.81864 0.08890 0.18618 0.17478 1.17432 0.81412 0.74643 0.55336 0.91053 0.87334 0.85333 0.15609 0.04512 0.20072 1.17462 0.81398 0.77745 0.61998 0.88147 0.92882 0.68108 0.12000 0.13503 0.07112 1.17463 0.81397 0.77865 0.62433 0.77606 0.84611 0.86824 0.09742 0.07805 0.14640 0.51385 0.24877 0.51094 0.22887 0.51405 0.22802 0.51076 0.21911 0.51070 0.23760 0.50883 0.20706 0.50978 0.22986 0.51404 0.25050 0.51463 0.24437 0.51352 0.24173 0.51361 0.24054 0.46858 0.16348 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.267532 -0.261705 -0.261714 -0.249275 -0.443164 -0.250234 -0.370208 0.641466 0.391837 0.039892 -0.568984 0.197235 0.157510 -0.379311 0.189233 -0.463877 0.166508 -0.327190 -0.362504 -0.327361 -0.203560 -0.203873 0.237381 0.260191 0.257929 0.270130 0.251701 0.284114 0.260362 0.235459 0.241006 0.244748 0.245844 0.367946 0.00000 -8.69498085e-01 1.83666317e+00 -3.07984973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2100 4.6683 -0.7828 5.2240 -110.5669 -126.5079 -127.6095 1.6492 -2.1444 6.5476 10.9945 -4.9465 -6.0481 1.6492 -2.1444 6.5476 7.0716 87.1175 -18.3248 -18.3814 74.0595 6.1125 -15.0335 -7.6404 -21.3512 6.5326 -6319.6088 -2532.5023 -709.6760 56.9231 -76.4430 -114.2529 -19.5714 -146.0065 -10.8804 -1260.1627 -1256.9489 -631.9442 146.9799 -82.3738 -34.4266 0 -1066.8689066 5.672E-9 1.034E-5 8.1741603,-3.677576,-4.4965844,1.2261548,-1.5943054,4.8679619 C01 [X(C16H12O6)] -0.8694981 1.8366632 -0.307985 @ -0.000026262 -0.000009838 -0.000023346 -0.000035084 0.000001295 0.000011066 -0.000005676 -0.000020982 0.000022776 -0.000008006 -0.000001002 0.000025942 0.000011563 0.000000083 0.000012858 0.000001764 -0.000022084 -0.000012956 0.000006586 0.000016196 -0.000009718 -0.000012440 -0.000008166 0.000006438 0.000012843 -0.000011413 0.000004426 -0.000003837 0.000025646 0.000004420 0.000001798 -0.000002694 -0.000000813 0.000011266 0.000009711 0.000015309 0.000020320 0.000012809 -0.000001810 0.000008030 0.000010584 -0.000008511 0.000010203 0.000015532 0.000002149 0.000000470 -0.000003530 -0.000004346 0.000002713 -0.000002490 -0.000010916 -0.000007038 -0.000006308 -0.000003964 -0.000009737 0.000006378 -0.000006731 0.000004989 -0.000011115 -0.000004773 0.000015195 0.000000068 0.000009441 -0.000014353 -0.000004970 -0.000014387 -0.000002411 -0.000001243 -0.000000381 -0.000000626 -0.000000045 0.000001065 0.000000935 0.000000537 -0.000002026 -0.000001694 -0.000001417 0.000003120 0.000002130 0.000007372 -0.000000055 0.000003917 -0.000001778 -0.000002363 0.000000219 0.000001075 -0.000001731 0.000005699 0.000009192 0.000003907 0.000004486 0.000002455 0.000007729 0.000003623 -0.000000665 -0.000002142 0.000002223 0.000001181 -0.000001091 -0.000003808 -0.000010374 -0.000018588 288.1675999999998 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097786 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32441.inp" -scrdir="/scratch/" chk=000097786-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 000097786 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 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 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| 0.000195 0.000047 0.127945 0.028962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.5144119090 244 576 244 78 78 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 34 34 34 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 0 288.1675999999998 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400594 0.000000 6.394491 7.469509 0.000000 8.394222 9.014742 2.402077 0.000000 5.879122 6.394985 6.868528 7.934602 0.000000 7.116171 7.202614 6.164972 6.437670 2.626562 0.000000 5.076046 5.730285 5.450681 6.614088 1.458088 2.411698 0.000000 3.767194 4.198608 5.489032 6.853815 2.471092 3.385906 1.533181 0.000000 6.313684 6.785155 3.766291 4.187948 3.833787 2.413424 2.648937 3.287027 0.000000 6.128017 6.494727 5.056967 5.671519 2.448432 1.274213 1.553803 2.541350 1.483694 0.000000 2.524569 3.648382 5.325233 7.096578 3.479050 4.711890 2.556318 1.424050 4.132079 3.707818 0.000000 1.418197 2.323691 5.949547 7.742011 4.630246 5.751365 3.817395 2.406893 5.159131 4.830356 1.395501 0.000000 2.322917 1.417915 6.646524 8.143406 5.015917 5.814943 4.327892 2.795471 5.500859 5.105000 2.454583 1.410844 0.000000 4.185908 3.761843 6.241106 7.308264 3.137471 3.497002 2.554489 1.417782 3.805662 3.035584 2.467344 2.782060 2.400186 0.000000 6.374279 7.202413 1.416425 2.320496 5.825637 4.819812 4.439947 4.657487 2.406513 3.787624 4.843781 5.631907 6.192315 5.325504 0.000000 5.594169 6.427416 2.517182 3.639931 4.448359 3.711194 3.050757 3.362740 1.432994 2.549089 3.701190 4.669487 5.263537 4.152429 1.390439 0.000000 7.621539 8.181524 2.322820 1.406449 6.581889 5.033819 5.296134 5.628535 2.795465 4.277508 6.039369 6.798850 7.172751 6.079210 1.414596 2.456381 0.000000 3.648038 2.527900 6.805233 7.961806 4.434479 4.863393 3.873310 2.477583 4.948781 4.391673 2.885782 2.453077 1.397275 1.419731 6.082748 5.074036 6.865686 0.000000 7.577450 7.824121 4.183143 3.743028 4.919688 2.828060 3.928917 4.569929 1.424407 2.490600 5.493245 6.420399 6.593340 4.814633 2.782002 2.478726 2.394387 5.893985 0.000000 8.187614 8.493070 3.651479 2.516165 6.236214 4.241627 5.128458 5.630222 2.481654 3.810026 6.348636 7.175033 7.382305 5.896701 2.460542 2.896480 1.400047 6.814927 1.413639 0.000000 1.487878 1.487854 7.451761 9.291586 6.818258 7.933309 6.112755 4.657243 7.289214 7.068619 3.675488 2.307927 2.307104 4.647861 7.411944 6.686737 8.551361 3.677061 8.452008 9.052837 0.000000 7.712820 8.605955 1.485169 1.494015 8.117629 7.062197 6.718534 6.797149 4.664794 6.090061 6.734223 7.286635 7.854074 7.405784 2.314362 3.677348 2.312961 7.932288 4.651223 3.686395 8.661297 0.000000 5.067661 6.160290 5.044531 6.440581 2.072183 3.192983 1.107562 2.169497 2.864280 2.188101 2.618717 4.007213 4.824018 3.456861 4.202128 2.868552 5.211312 4.645113 4.216168 5.255515 6.293308 6.382773 0.000000 2.833794 4.496809 5.116677 7.083299 3.689957 5.115330 2.783631 2.204377 4.339615 4.019177 1.094580 2.174088 3.448437 3.467200 4.791018 3.700179 6.093239 3.980097 5.752280 6.533440 4.214152 6.587664 2.388051 0.000000 5.280131 4.680569 6.680726 7.427081 3.068141 2.866286 2.744194 2.175394 3.733486 2.803148 3.453739 3.877098 3.394832 1.095157 5.595417 4.436915 6.131965 2.172894 4.509376 5.699061 5.683238 7.736304 3.805976 4.367674 0.000000 4.700177 5.826334 2.816239 4.481647 4.141473 4.087948 2.717879 2.836197 2.217509 2.819955 2.836641 3.865211 4.681571 3.879080 2.162244 1.091344 3.444115 4.722294 3.480626 3.987536 5.908152 4.205309 2.323557 2.673422 4.394534 0.000000 4.498399 2.840969 7.581229 8.527497 5.189887 5.350910 4.754338 3.473485 5.630803 5.078992 3.978552 3.447422 2.176245 2.200824 6.819839 5.890185 7.454970 1.092798 6.394611 7.293058 4.220279 8.599185 5.616238 5.072818 2.525855 5.663092 0.000000 8.232158 8.286934 5.277035 4.674685 4.915100 2.453364 4.199079 4.941956 2.161881 2.647538 6.052180 6.982068 7.021284 5.001896 3.875333 3.452682 3.398620 6.140240 1.094046 2.181508 9.036197 5.694621 4.657546 6.392948 4.463917 4.367410 6.522927 0.000000 9.213559 9.389738 4.500635 2.829509 7.111058 4.903630 6.094621 6.619529 3.478449 4.687384 7.398691 8.189720 8.308072 6.769995 3.454110 3.988785 2.178607 7.661371 2.197134 1.092377 10.019164 4.227627 6.272590 7.616081 6.463452 5.079749 8.039198 2.545317 0.000000 2.123432 2.123181 8.423138 10.311711 7.131926 8.517171 6.620904 5.208697 8.087822 7.714596 4.232012 2.951326 2.949864 5.198844 8.357574 7.545023 9.525867 4.232230 9.298023 9.984608 1.106038 9.678577 6.797643 4.701203 6.205479 6.712909 4.710702 9.828993 10.964563 0.000000 2.119516 2.119814 7.455349 9.293027 7.726778 8.658915 6.894748 5.452931 7.774596 7.738158 4.435471 3.111239 3.111089 5.444576 7.586936 7.045756 8.701799 4.438611 8.871151 9.319386 1.101011 8.561983 7.019132 4.892290 6.467037 6.307513 4.897234 9.528149 10.258740 1.841812 0.000000 7.696955 8.441713 2.122991 2.122818 8.742715 7.695453 7.307979 7.173990 5.320010 6.721910 7.030178 7.381284 7.846912 7.654682 3.025484 4.321246 3.020767 7.995934 5.305089 4.325781 8.501989 1.103422 7.050506 6.973893 8.035303 4.773457 8.589878 6.327593 4.792943 9.557797 8.275992 0.000000 8.407550 9.495041 2.121493 2.122516 8.710972 7.747642 7.351918 7.555532 5.371959 6.771620 7.428213 8.052991 8.736130 8.284114 3.059625 4.364855 3.054441 8.867695 5.356012 4.368101 9.438959 1.102382 6.884911 7.142662 8.626176 4.819477 9.586075 6.380020 4.829803 10.424923 9.330170 1.841736 0.000000 6.622184 6.871049 7.193976 7.970272 1.002353 1.989761 1.983192 3.003579 3.789301 2.311366 4.220691 5.297758 5.480892 3.318899 6.019536 4.693014 6.577657 4.668647 4.637809 6.024648 7.461686 8.332538 2.772454 4.551077 2.906109 4.607661 5.265506 4.420914 6.794699 7.811488 8.357104 8.966181 8.960554 0.000000 C16H12O6 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 0 288.1675999999998 AuxInfo=1/0/N:14,19,18,20,11,16,21,22,8,9,13,17,12,15,7,10,5,6,2,4,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OOOOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s7;;s6s7s9;s8;s1s11;s2s12;s8;s3;s9s15;s4s15;s13s14;s9;s17s19;s1s2;s3s4;s7;s11;s14;s16;s18;s19;s20;s21;s21;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3906982 0.1737176 0.1351367 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= 12246 NPrTT= 64044 LenC2= 10477 LenP2D= 33752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.59D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1066.58908082080 -1066.67547749056 -0.086396669758 -1066.77045211809 -0.094974627525 -1064.02240454934 2.748047568750 -1066.54307725358 -2.520672704247 -1066.85296500481 -0.309887751223 -1066.86618828931 -0.013223284504 -1066.86813553745 -0.001947248141 -1066.86869815137 -0.000562613921 -1066.86871751691 -0.000019365534 -1066.86887356309 -0.000156046186 -1066.86887133508 0.000002228009 -1066.86887479703 -0.000003461947 -1066.86887480417 -0.000000007138 -1066.86887486293 -0.000000058760 -1066.86887487774 -0.000000014812 -1066.86887487856 -0.000000000817 -1066.86887487853 0.000000000024 -1066.86887487857 -0.000000000039 -1066.86887488 19 1.062060228049e+03 -5.893223094634e+03 2.064779579798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084186. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.26D+02 1.49D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.43D+02 3.54D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.73D+00 1.12D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.25D-03 3.84D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.23D-07 5.13D-05. 18 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.56D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.89D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.382 -1.525 224.762 -7.442 17.070 138.084 399.967 7.760 495.121 -25.252 60.453 297.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3004S 2017-06-21T21:27:34.000+02:00 -18.83665 -18.83065 -18.81611 -18.81600 -18.77328 -18.74926 -10.03737 -10.02242 -10.00206 -9.99818 -9.99272 -9.97610 -9.97536 -9.96615 -9.94022 -9.93902 -9.93715 -9.93122 -9.92560 -9.92151 -9.92109 -9.91394 -1.05239 -1.03369 -0.97252 -0.96922 -0.95019 -0.91683 -0.81219 -0.79552 -0.73193 -0.71562 -0.70954 -0.69526 -0.66109 -0.64266 -0.61561 -0.59406 -0.58554 -0.57264 -0.55849 -0.52601 -0.48902 -0.48383 -0.48136 -0.47955 -0.47387 -0.46860 -0.46087 -0.45710 -0.43510 -0.42562 -0.41749 -0.40766 -0.40362 -0.39200 -0.38515 -0.37721 -0.36988 -0.36383 -0.35814 -0.34700 -0.34321 -0.33958 -0.33672 -0.33280 -0.32821 -0.31718 -0.31426 -0.29320 -0.28866 -0.27601 -0.24696 -0.23546 -0.22458 -0.21699 -0.20730 -0.18770 -0.10970 -0.05810 -0.04491 -0.04014 -0.01382 0.00596 0.02223 0.03128 0.04574 0.05151 0.06290 0.07210 0.08529 0.08885 0.09230 0.09935 0.10318 0.11390 0.11892 0.13766 0.14109 0.14449 0.15291 0.16185 0.16456 0.17193 0.17400 0.18017 0.18341 0.19031 0.20129 0.20936 0.21357 0.22465 0.22850 0.23147 0.23287 0.23887 0.24347 0.25217 0.25643 0.26895 0.27570 0.27910 0.28590 0.29544 0.30242 0.31141 0.31629 0.31777 0.32918 0.33327 0.33677 0.34566 0.35057 0.35272 0.36286 0.36892 0.37267 0.37807 0.38402 0.38900 0.39578 0.39955 0.40646 0.41269 0.41981 0.42398 0.43208 0.43786 0.45076 0.45217 0.46331 0.48255 0.49538 0.49998 0.51016 0.52243 0.53281 0.55482 0.55724 0.57692 0.59330 0.59791 0.60624 0.61194 0.62710 0.64193 0.64336 0.66986 0.68532 0.70510 0.72432 0.73989 0.74423 0.74996 0.75885 0.78593 0.79064 0.79592 0.80523 0.80889 0.81036 0.82748 0.83212 0.83904 0.85221 0.88607 0.90558 0.92325 0.92776 0.93885 0.94613 0.95018 0.96647 0.97807 0.99901 1.00775 1.01807 1.02703 1.03902 1.06091 1.06230 1.07397 1.08840 1.09627 1.14266 1.15338 1.17170 1.17738 1.18609 1.21149 1.23571 1.28917 1.35568 1.37679 1.43824 1.46219 1.68985 1.72336 1.73448 1.74051 1.75358 1.76619 22.24258 22.33003 22.43441 22.45080 22.48438 22.52002 22.53723 22.55952 22.57094 22.61693 22.64197 22.66528 22.69503 22.70178 22.76140 22.77259 41.50541 41.51884 41.52374 41.53832 41.54464 41.55125 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 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.267605 -0.261759 -0.261731 -0.249283 -0.443180 -0.250313 -0.370265 0.641388 0.391693 0.040174 -0.569000 0.197271 0.157482 -0.379275 0.189238 -0.463753 0.166469 -0.327178 -0.362531 -0.327313 -0.203378 -0.203875 0.237380 0.260199 0.257943 0.270100 0.251694 0.284132 0.260347 0.235416 0.240980 0.244729 0.245869 0.367933 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 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.267605 -0.261759 -0.261731 -0.249283 -0.075247 -0.250313 -0.132884 0.641388 0.391693 0.040174 -0.308801 0.197271 0.157482 -0.121332 0.189238 -0.193653 0.166469 -0.075483 -0.078399 -0.066966 0.273018 0.286723 0.00000 -8.16049614e-01 -1.85514235e+00 3.40792873e-01 2.35381786e+02 -1.52539684e+00 2.24762068e+02 -7.44162806e+00 1.70697027e+01 1.38084191e+02 -33.2114 -7.1633 -2.1103 -0.0005 0.0004 0.0005 5.0699 19.6351 22.3884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.4786 19.4735 22.2780 32.5652 67.5521 82.6386 106.6222 112.4449 148.3335 179.4093 215.4216 223.6600 252.9962 288.6431 298.8936 335.6823 372.1986 390.5919 400.1515 411.2283 426.1362 464.4890 495.0317 517.1194 564.2544 567.1173 601.1011 639.1585 655.7441 675.0624 678.9415 691.7733 725.3492 730.3390 765.5908 780.0090 783.6872 807.5160 823.6131 833.3823 838.3577 841.5433 865.2256 875.3848 882.4197 909.0578 945.7023 960.8636 972.7752 973.7100 979.5784 1019.6696 1058.2195 1063.0828 1065.0826 1068.7400 1120.4955 1125.1547 1133.5525 1140.1384 1169.9052 1199.7607 1222.9085 1245.1594 1265.4713 1267.0819 1282.2631 1293.4107 1361.3594 1363.3207 1372.2837 1393.5636 1406.0782 1440.3927 1450.7441 1473.4532 1474.7731 1485.0555 1485.9448 1550.7269 1600.3492 1608.7852 1623.4913 1626.5185 3001.0201 3003.1395 3021.8541 3104.3746 3105.5364 3145.0224 3154.5954 3163.8764 3181.2827 3187.2482 3192.1105 3383.6470 2.2376 5.3806 8.0150 5.3098 2.7408 7.5375 8.5318 7.1822 7.4729 6.7980 6.0084 6.4603 8.0527 8.1834 7.9522 6.4318 6.6768 6.4336 5.3922 2.9392 3.0898 3.5785 1.3336 6.6164 5.4143 6.2547 5.7030 5.4014 6.4817 8.0847 9.0686 8.3827 4.2969 3.8245 6.2426 6.3036 5.0018 3.3076 1.6379 4.6435 3.1977 2.0525 2.6640 1.5801 2.9919 3.8527 1.3620 5.2491 1.4574 4.5283 4.3317 3.3695 3.4868 1.4601 3.8300 1.4944 1.0379 1.0713 1.4527 1.3001 1.6498 1.4519 1.8835 5.4291 1.7647 1.4064 2.8745 1.5558 1.5113 1.2659 1.6288 2.2214 3.5828 4.1834 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