Gaussian 09 GINC-KIMIK2027 CBGUSER 000226562 EM64L-G09RevD.01 9-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 204.09269999999992 0 1 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8023.inp" -scrdir="/scratch/" chk=000226562.chk nprocshared=4 mem=7500MB #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 000226562 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 27 13 14 28 15 29 14 15 8 9 10 13 11 16 17 12 18 19 20 21 22 14 23 24 15 25 26 1.3544 0.981 1.2257 1.359 0.981 1.3561 0.9809 1.2231 1.2242 1.5551 1.557 1.545 1.5372 1.5335 1.0978 1.0997 1.5316 1.0996 1.0979 1.0961 1.0967 1.0945 1.5132 1.0945 1.0937 1.5072 1.0947 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 8 8 8 9 9 10 7 7 7 11 11 16 7 7 7 12 12 18 7 7 7 20 20 21 8 8 8 14 14 23 9 9 9 15 15 25 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 27 28 29 9 10 13 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 2 7 7 5 11 11 6 12 12 111.9536 111.861 111.9238 112.8568 109.4797 112.0809 108.3673 108.6668 105.0363 115.738 110.0012 108.7424 108.9524 107.7705 105.0826 116.8412 109.0088 109.0949 107.547 108.791 104.8962 111.0638 111.5437 111.998 107.0164 108.2282 106.7433 111.6708 110.258 110.7003 107.7209 106.9674 109.4119 113.983 109.8575 109.6196 106.7377 107.7954 108.6877 122.3662 113.302 124.3211 123.0633 111.3909 125.5458 123.368 112.705 123.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 29 29 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 23 23 24 24 9 9 25 25 26 26 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 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 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 2 7 5 11 6 12 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 3 5 3 5 3 5 4 6 4 6 4 6 0.4628 179.317 0.0287 179.9491 0.0977 179.8381 60.6366 -63.3619 -177.9395 -60.1488 175.8526 61.2751 -176.2819 59.7196 -54.858 60.9432 -176.9357 -62.9201 -177.6392 -55.5181 58.4975 -64.017 58.1041 172.1197 -53.8153 -173.1036 67.3235 -177.2902 63.4214 -56.1515 66.7084 -52.5799 -172.1528 -0.0344 178.7938 125.3809 -55.7909 -118.8243 60.0038 175.9152 -64.3634 56.8473 -59.542 60.1794 -178.6099 53.9718 173.6932 -65.0961 -175.6853 -55.9629 63.4042 61.4357 -178.8419 -59.4748 -51.667 68.0554 -172.5775 -178.5136 1.4044 60.2804 -119.8015 -57.2544 122.6636 -178.0253 1.7134 60.5072 -119.7541 -56.1034 123.6353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6376 LenP2D= 21397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.22D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00129 0.00177 0.00238 0.00336 0.00403 0.00578 0.00620 0.02225 0.02264 0.02319 0.03485 0.03538 0.03660 0.03727 0.04238 0.04579 0.04636 0.04685 0.04794 0.05037 0.05117 0.05258 0.05472 0.05548 0.06031 0.06678 0.08593 0.08849 0.09240 0.09495 0.12386 0.12710 0.13091 0.13102 0.14339 0.15313 0.15978 0.16001 0.16033 0.16086 0.16334 0.17134 0.21626 0.22089 0.22609 0.23405 0.23506 0.24922 0.24952 0.25045 0.26217 0.26424 0.27783 0.28553 0.28860 0.29512 0.29834 0.30584 0.31219 0.32246 0.33758 0.33911 0.33982 0.33993 0.34063 0.34256 0.34323 0.34349 0.34394 0.34479 0.35550 0.43998 0.50582 0.51209 0.51252 0.53403 0.53673 0.82942 0.92887 0.93843 RFO step: Lambda=-6.19514594D-08. 1 2 3 0.00163644 0.00000218 0.00000000 0.00000132 0.00000005 0.00000005 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 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 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 2.65152 1.88142 2.36568 2.65279 1.88226 2.65290 1.88208 2.36222 2.36443 2.95837 2.94100 2.95230 2.90671 2.91365 2.08964 2.08591 2.91138 2.08834 2.08919 2.08419 2.08813 2.08688 2.86807 2.09410 2.08636 2.86344 2.09272 2.08751 1.90490 1.90604 1.90385 1.97943 1.92714 1.89070 1.89723 1.90457 1.86098 1.98850 1.92596 1.89265 1.89788 1.90871 1.84463 2.01435 1.89303 1.90048 1.89217 1.90964 1.84683 1.93715 1.93536 1.92212 1.89237 1.90068 1.87460 1.95209 1.94738 1.96107 1.86287 1.88531 1.84917 1.95369 1.95850 1.93409 1.86949 1.89058 1.85285 2.11107 1.95261 2.21919 2.12787 1.93475 2.22043 2.12481 1.93699 2.22134 0.00710 3.12376 0.01627 -3.10897 -0.00158 -3.13364 1.01227 -1.12838 -3.14113 -1.12190 3.02062 1.00787 3.12938 0.98872 -1.02403 0.96134 3.08757 -1.19365 3.11204 -1.04491 0.95705 -1.14796 0.97827 2.98023 -0.93414 -3.03868 1.17203 -3.11590 1.06275 -1.00973 1.11618 -0.98836 -3.06085 0.91424 -2.25417 3.07691 -0.09150 -1.16001 1.95476 -3.03453 -0.94920 1.12477 -0.87858 1.20676 -3.00246 1.12775 -3.07010 -0.99613 -3.02368 -0.92100 1.14690 1.13281 -3.04770 -0.97979 -0.87352 1.22915 -2.98612 -2.87499 0.28403 1.27376 -1.85040 -0.70807 2.45095 -3.03441 0.11736 1.09505 -2.03636 -0.89682 2.25495 -0.00005 0.00002 0.00005 -0.00006 0.00000 -0.00010 0.00000 0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00001 -0.00005 0.00000 -0.00008 0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00006 0.00002 -0.00001 -0.00012 -0.00003 -0.00004 0.00004 0.00005 -0.00006 0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00004 -0.00005 0.00002 0.00008 -0.00003 -0.00004 0.00002 0.00007 0.00001 -0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00012 -0.00002 0.00001 -0.00007 -0.00006 -0.00009 -0.00006 0.00013 -0.00009 0.00003 0.00008 0.00003 0.00005 -0.00008 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00008 -0.00008 0.00001 0.00012 0.00023 0.00073 0.00071 0.00067 0.00064 0.00061 0.00057 0.00065 0.00062 0.00058 -0.00062 -0.00068 -0.00060 -0.00051 -0.00056 -0.00049 -0.00054 -0.00059 -0.00051 -0.00021 -0.00025 -0.00023 -0.00032 -0.00035 -0.00033 -0.00026 -0.00029 -0.00027 0.00024 0.00014 0.00022 0.00012 0.00021 0.00011 0.00084 0.00095 0.00094 0.00083 0.00094 0.00093 0.00086 0.00097 0.00096 -0.00103 -0.00126 -0.00110 -0.00100 -0.00123 -0.00107 -0.00099 -0.00122 -0.00106 -0.00091 -0.00083 -0.00108 -0.00099 -0.00098 -0.00089 0.00124 0.00136 0.00143 0.00155 0.00137 0.00149 -0.00011 0.00002 0.00005 -0.00013 0.00000 -0.00017 -0.00001 0.00004 0.00003 0.00005 -0.00006 -0.00002 0.00006 -0.00005 -0.00002 0.00003 -0.00008 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00012 0.00015 -0.00012 -0.00003 0.00001 -0.00004 0.00010 0.00009 0.00002 -0.00008 0.00006 -0.00007 0.00001 0.00007 -0.00005 0.00003 -0.00008 0.00001 0.00002 0.00008 0.00007 -0.00006 0.00010 0.00000 -0.00009 -0.00003 0.00011 -0.00011 0.00004 -0.00006 0.00008 -0.00006 0.00005 0.00009 -0.00002 -0.00001 -0.00010 -0.00001 -0.00013 0.00012 0.00001 -0.00003 0.00011 -0.00008 0.00002 0.00007 -0.00009 -0.00009 0.00007 0.00009 0.00025 -0.00006 0.00003 -0.00042 -0.00028 -0.00036 -0.00026 -0.00012 -0.00020 -0.00036 -0.00022 -0.00029 -0.00004 -0.00004 0.00003 -0.00019 -0.00019 -0.00012 -0.00005 -0.00005 0.00002 -0.00036 -0.00037 -0.00036 -0.00016 -0.00017 -0.00016 -0.00031 -0.00032 -0.00031 0.00061 0.00077 0.00053 0.00070 0.00058 0.00075 0.00131 0.00123 0.00110 0.00116 0.00108 0.00095 0.00121 0.00113 0.00101 -0.00113 -0.00105 -0.00101 -0.00114 -0.00105 -0.00102 -0.00125 -0.00116 -0.00113 0.00115 0.00132 0.00126 0.00143 0.00132 0.00149 -0.00053 -0.00044 -0.00066 -0.00057 -0.00059 -0.00051 -0.00005 0.00004 0.00004 -0.00018 0.00001 -0.00025 0.00000 0.00007 0.00007 0.00004 -0.00007 -0.00005 0.00007 -0.00003 -0.00004 0.00001 -0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00007 0.00004 0.00000 -0.00009 0.00010 0.00011 -0.00008 0.00003 -0.00004 -0.00002 0.00005 0.00008 0.00001 -0.00011 0.00008 -0.00003 -0.00005 0.00011 -0.00010 0.00005 0.00001 -0.00002 -0.00002 0.00010 0.00014 -0.00005 0.00003 -0.00002 -0.00010 -0.00001 0.00012 0.00001 0.00002 -0.00005 0.00000 -0.00012 -0.00004 0.00003 0.00011 -0.00010 -0.00007 0.00007 -0.00009 0.00017 -0.00007 -0.00002 0.00008 -0.00006 0.00003 0.00010 -0.00012 -0.00008 -0.00001 0.00002 0.00026 0.00006 0.00025 0.00031 0.00043 0.00031 0.00038 0.00050 0.00038 0.00029 0.00041 0.00029 -0.00066 -0.00071 -0.00057 -0.00070 -0.00075 -0.00061 -0.00058 -0.00064 -0.00050 -0.00057 -0.00062 -0.00059 -0.00048 -0.00052 -0.00049 -0.00057 -0.00061 -0.00058 0.00084 0.00091 0.00075 0.00082 0.00079 0.00086 0.00214 0.00217 0.00204 0.00199 0.00202 0.00188 0.00207 0.00210 0.00196 -0.00216 -0.00230 -0.00212 -0.00214 -0.00228 -0.00210 -0.00224 -0.00238 -0.00220 0.00024 0.00049 0.00018 0.00044 0.00034 0.00060 0.00071 0.00092 0.00077 0.00098 0.00077 0.00098 2.65147 1.88145 2.36572 2.65260 1.88226 2.65265 1.88208 2.36229 2.36450 2.95841 2.94093 2.95224 2.90678 2.91362 2.08960 2.08592 2.91132 2.08831 2.08917 2.08420 2.08814 2.08689 2.86808 2.09413 2.08637 2.86351 2.09276 2.08751 1.90481 1.90613 1.90397 1.97936 1.92717 1.89066 1.89721 1.90462 1.86106 1.98851 1.92585 1.89273 1.89785 1.90866 1.84474 2.01425 1.89307 1.90049 1.89215 1.90962 1.84693 1.93729 1.93531 1.92215 1.89236 1.90058 1.87459 1.95221 1.94739 1.96108 1.86282 1.88531 1.84905 1.95365 1.95853 1.93420 1.86938 1.89051 1.85292 2.11098 1.95278 2.21912 2.12785 1.93483 2.22037 2.12483 1.93709 2.22122 0.00702 3.12375 0.01629 -3.10871 -0.00152 -3.13339 1.01258 -1.12795 -3.14082 -1.12153 3.02112 1.00825 3.12966 0.98913 -1.02374 0.96068 3.08686 -1.19422 3.11134 -1.04566 0.95644 -1.14855 0.97763 2.97973 -0.93471 -3.03929 1.17144 -3.11637 1.06223 -1.01022 1.11561 -0.98897 -3.06142 0.91509 -2.25326 3.07766 -0.09068 -1.15922 1.95562 -3.03239 -0.94702 1.12681 -0.87659 1.20877 -3.00058 1.12982 -3.06800 -0.99417 -3.02584 -0.92331 1.14478 1.13067 -3.04998 -0.98189 -0.87576 1.22678 -2.98832 -2.87475 0.28452 1.27394 -1.84997 -0.70773 2.45155 -3.03370 0.11828 1.09582 -2.03539 -0.89605 2.25594 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.006755 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146523e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 27 13 14 28 15 29 14 15 8 9 10 13 11 16 17 12 18 19 20 21 22 14 23 24 15 25 26 1.4031 0.9956 1.2519 1.4038 0.996 1.4039 0.996 1.25 1.2512 1.5655 1.5563 1.5623 1.5382 1.5418 1.1058 1.1038 1.5406 1.1051 1.1055 1.1029 1.105 1.1043 1.5177 1.1082 1.1041 1.5153 1.1074 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 15 8 8 8 9 9 10 7 7 7 11 11 16 7 7 7 12 12 18 7 7 7 20 20 21 8 8 8 14 14 23 9 9 9 15 15 25 1 1 2 3 3 5 4 4 6 1 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 27 28 29 9 10 13 10 13 13 11 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 2 7 7 5 11 11 6 12 12 109.1426 109.2078 109.0827 113.4132 110.4172 108.3292 108.7033 109.1238 106.6262 113.9328 110.3493 108.4407 108.7406 109.3608 105.6894 115.4138 108.4624 108.8896 108.4133 109.4142 105.8156 110.9905 110.8878 110.1294 108.425 108.901 107.4069 111.8465 111.5766 112.3609 106.7346 108.0203 105.9497 111.9383 112.2137 110.8152 107.1136 108.3221 106.1606 120.9556 111.8764 127.1503 121.9182 110.853 127.2212 121.7425 110.9815 127.2734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 28 28 29 29 9 9 9 10 10 10 13 13 13 8 8 8 10 10 10 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 10 10 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 23 23 24 24 9 9 25 25 26 1 1 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 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 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 2 7 5 11 6 12 11 16 17 11 16 17 11 16 17 12 18 19 12 18 19 12 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 14 23 24 14 23 24 14 23 24 15 25 26 15 25 26 15 25 26 3 5 3 5 3 5 4 6 4 6 4 0.4067 178.9785 0.9324 -178.131 -0.0903 -179.5444 57.999 -64.6516 -179.9737 -64.2804 173.069 57.7469 179.3001 56.6495 -58.6726 55.0807 176.905 -68.3914 178.3067 -59.869 54.8347 -65.7735 56.0508 170.7545 -53.5222 -174.1034 67.1521 -178.5277 60.8911 -57.8534 63.9522 -56.629 -175.3735 52.3822 -129.1545 176.2942 -5.2424 -66.4638 111.9995 -173.866 -54.3849 64.4447 -50.339 69.1421 -172.0283 64.6153 -175.9036 -57.074 -173.2441 -52.7696 65.7126 64.9053 -174.6203 -56.138 -50.0491 70.4254 -171.0923 -164.7248 16.2736 72.9812 -106.0204 -40.5694 140.429 -173.8589 6.7244 62.7416 -116.675 -51.384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09269999999992 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261442 0.000000 6.274634 7.383654 0.000000 5.864816 5.626956 7.360548 0.000000 4.772893 6.431575 2.270755 7.077719 0.000000 6.044867 5.261758 6.901005 2.272366 7.139865 0.000000 2.417544 2.447489 4.985226 5.014678 4.373806 4.389551 0.000000 2.664850 3.732364 3.724057 5.400047 2.823571 5.108756 1.555067 0.000000 3.529812 2.992699 5.412766 3.749858 5.184483 2.839215 1.556982 2.592945 0.000000 3.418011 2.941617 5.264543 6.255553 5.029919 5.164083 1.544961 2.531302 2.515366 0.000000 4.196650 5.035666 2.374144 5.779690 2.436691 5.201897 2.615520 1.533489 3.163535 3.084390 0.000000 3.775286 3.606510 5.849609 2.385041 5.391828 2.414482 2.631217 3.186810 1.531568 3.937453 3.827178 0.000000 1.354372 1.225728 6.267991 5.359439 5.212810 5.116423 1.537219 2.564860 2.513828 2.445857 3.962065 3.123315 0.000000 4.963844 6.246012 1.358979 6.685887 1.223073 6.416202 3.940650 2.520922 4.573492 4.433222 1.513176 4.966814 5.080081 0.000000 5.253203 4.784826 6.632843 1.356086 6.521361 1.224157 3.968392 4.542853 2.548308 5.058470 4.864084 1.507192 4.519146 5.973864 0.000000 2.589942 3.990289 4.014937 4.874714 2.755259 5.048546 2.188850 1.097751 2.867620 3.487732 2.156414 2.892627 2.811307 2.751699 4.261500 0.000000 2.506710 3.929098 3.951489 6.404518 2.680357 6.167996 2.174024 1.099652 3.527752 2.760762 2.142466 4.172346 2.754516 2.690055 5.585701 1.744282 0.000000 3.953962 2.721751 6.401463 4.020018 6.223813 2.810090 2.179100 3.529231 1.099565 2.697050 4.143039 2.137801 2.719573 5.599882 2.782790 3.866314 4.336268 0.000000 4.427349 3.985018 4.876352 4.009397 5.111424 2.676096 2.178984 2.850870 1.097894 2.722271 2.845555 2.152755 3.462642 4.282294 2.727703 3.260820 3.844477 1.742149 0.000000 3.382350 3.307957 5.317582 7.162886 4.881165 6.218492 2.192168 2.732052 3.485946 1.096099 3.343252 4.794615 2.741213 4.441294 6.028337 3.734626 2.507553 3.728815 3.725500 0.000000 3.808708 2.630771 6.320560 6.440843 6.104515 5.202936 2.198629 3.498790 2.796510 1.096683 4.127191 4.231678 2.628697 5.515122 5.214740 4.345592 3.736271 2.522973 3.118940 1.762870 0.000000 4.367817 3.941959 4.778089 6.402466 5.024420 5.051483 2.202639 2.854862 2.742909 1.094502 2.827094 4.216698 3.429122 4.202736 5.136523 3.864736 3.223852 2.992604 2.491711 1.774795 1.758475 0.000000 4.716723 5.308940 2.620084 5.023943 3.106198 4.375569 2.910031 2.170640 2.878130 3.530175 1.094460 3.346564 4.329310 2.120311 4.117540 2.494032 3.056472 3.883212 2.321851 4.058736 4.443048 3.142451 0.000000 4.664089 5.221423 2.585165 6.523549 3.110812 5.607717 2.859629 2.175654 3.499737 2.735379 1.093702 4.491089 4.262461 2.109932 5.467444 3.071072 2.515798 4.300884 3.045986 2.897434 3.768902 2.209775 1.785973 0.000000 3.808126 4.241523 5.137254 2.622192 4.571988 3.076714 2.860473 2.834585 2.164054 4.273523 3.349007 1.094710 3.485952 4.240076 2.102464 2.272465 3.831855 3.051661 2.536717 4.997517 4.800922 4.487434 2.847229 4.211525 0.000000 3.361747 3.119322 6.662281 2.606248 5.889095 3.109617 2.912635 3.603170 2.161515 4.276129 4.562879 1.095369 2.823566 5.645154 2.116737 3.196028 4.420577 2.457976 3.057413 5.037338 4.431878 4.787389 4.259047 5.232945 1.779505 0.000000 0.980971 2.380602 7.223395 6.341564 5.617272 6.662590 3.288639 3.644860 4.288856 4.168693 5.176317 4.423023 1.946802 5.898577 5.836826 3.502470 3.412521 4.552336 5.259648 4.071606 4.380111 5.184217 5.686227 5.622861 4.537383 3.805552 0.000000 6.886824 8.176947 0.980953 8.060261 2.394253 7.759471 5.826505 4.463863 6.310694 6.143236 3.249648 6.646904 7.023400 1.949837 7.432901 4.635322 4.560575 7.323650 5.818531 6.105199 7.216504 5.703713 3.526356 3.496049 5.851637 7.418307 7.802497 0.000000 6.820060 6.441238 7.997168 0.980875 7.893131 2.398261 5.855245 6.276783 4.489629 7.003450 6.532531 3.255807 6.250751 7.436200 1.947915 5.794929 7.308046 4.648038 4.613557 7.959107 7.132002 7.066189 5.691533 7.229097 3.524863 3.517407 7.286697 8.694720 0.000000 0.5785666 0.3622522 0.2685182 -18.76702 -10.04128 -10.04104 -10.03826 -9.93992 -9.91809 -9.91794 -9.90589 -9.90118 -9.89354 -1.04441 -1.04245 -1.04169 -0.95520 -0.95500 -0.95482 -0.77562 -0.72564 -0.70530 -0.63050 -0.62618 -0.61342 -0.56225 -0.54997 -0.51357 -0.47178 -0.46181 -0.45012 -0.44143 -0.42545 -0.42142 -0.41956 -0.41655 -0.41359 -0.39281 -0.38772 -0.37055 -0.35830 -0.35363 -0.34054 -0.33896 -0.33421 -0.32376 -0.32039 -0.31045 -0.30200 -0.29052 -0.28620 -0.28550 -0.28044 -0.23821 -0.23686 -0.23580 -0.05045 -0.04511 -0.04240 0.03181 0.03442 0.03531 0.06538 0.09195 0.10192 0.11028 0.11748 0.12944 0.13407 0.14009 0.14543 0.15317 0.16143 0.17363 0.17428 0.17899 0.18887 0.19457 0.20223 0.21076 0.22060 0.23017 0.24476 0.25524 0.26366 0.27153 0.27356 0.28088 0.28703 0.29450 0.30402 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85942 0.95290 0.86405 1.23185 1.16445 1.08294 0.44093 0.37690 0.28032 1.13247 0.85919 0.97279 0.84336 1.05489 1.12450 1.22107 0.26409 0.33265 0.41913 1.13229 0.85943 0.95181 0.86841 1.09653 1.15851 1.22299 0.29557 0.37560 0.43540 1.13228 0.85944 0.95154 0.86749 1.15476 1.14088 1.18417 0.36647 0.34918 0.38731 1.13248 0.85921 0.97546 0.83938 1.20714 1.13373 1.05806 0.38721 0.38454 0.23469 1.13248 0.85921 0.97513 0.83969 1.14066 1.16106 1.09709 0.38608 0.38649 0.23939 1.17434 0.81392 0.72446 0.53549 0.87015 0.84797 0.86867 -0.04698 -0.02062 -0.03686 1.17424 0.81415 0.71987 0.65615 0.87870 0.89438 0.90511 0.12460 0.13989 0.12763 1.17425 0.81417 0.72019 0.66696 0.89700 0.89447 0.88409 0.14677 0.14456 0.11725 1.17421 0.81423 0.72290 0.72760 0.93447 0.92231 0.86859 0.24173 0.21946 0.15405 1.17418 0.81413 0.72506 0.63883 0.87567 0.91734 0.91870 0.13589 0.15624 0.17401 1.17417 0.81414 0.72586 0.63604 0.90226 0.89474 0.91904 0.16193 0.14481 0.14173 1.17460 0.81377 0.80770 0.22940 0.80923 0.85307 0.79476 0.13662 0.16419 0.10888 1.17460 0.81394 0.80862 0.20878 0.86005 0.76265 0.83400 0.14525 0.12471 0.11321 1.17459 0.81396 0.80924 0.20117 0.80942 0.82394 0.82741 0.15563 0.15339 0.07167 0.51572 0.24819 0.51296 0.24616 0.51237 0.23500 0.51524 0.25448 0.51415 0.26036 0.51089 0.23239 0.51520 0.25996 0.51285 0.22776 0.51305 0.22187 0.51273 0.23053 0.51119 0.22514 0.47739 0.14062 0.47783 0.14149 0.47723 0.13999 -1.1314 -0.9241 -0.7710 1.6518 -86.7236 -82.4837 -92.9525 -2.1058 -12.5246 0.6673 0.6630 4.9029 -5.5659 -2.1058 -12.5246 0.6673 -16.7586 -22.5798 -8.1959 -13.1304 -67.0943 -8.4469 7.8198 27.8326 -43.9905 3.5476 -2381.5274 -1504.8438 -566.3478 55.3027 -131.2452 -100.7879 -50.5509 -0.6976 -47.6387 -577.1693 -667.9693 -334.1048 81.2538 -45.1977 24.1758 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 0 204.09269999999992 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311477 0.000000 6.417563 7.288065 0.000000 6.637994 5.015274 7.203135 0.000000 5.246556 6.181693 2.321373 6.489911 0.000000 6.556085 5.055554 6.744183 2.320456 6.709821 0.000000 2.437834 2.501766 5.005377 5.022608 4.438702 4.426133 0.000000 2.839173 3.583442 3.755704 5.363799 2.900489 5.108193 1.565501 0.000000 3.779947 2.845744 5.414800 3.769842 5.064812 2.884794 1.556313 2.609438 0.000000 2.944420 3.445240 5.325238 6.291653 5.278093 5.218359 1.562288 2.568650 2.534206 0.000000 4.303165 4.937608 2.406437 5.633898 2.482188 5.071265 2.605072 1.541836 3.128130 3.134401 0.000000 4.391411 3.109093 5.723511 2.406287 4.984548 2.481519 2.617947 3.126438 1.540639 3.953834 3.676029 0.000000 1.403123 1.251863 6.255084 5.379986 5.237488 5.209126 1.538162 2.516197 2.521222 2.486330 3.922635 3.129658 0.000000 5.199879 6.057142 1.403794 6.335274 1.250035 6.127704 3.944260 2.534226 4.487409 4.550125 1.517717 4.688695 5.045877 0.000000 5.856459 4.330502 6.460883 1.403855 6.018955 1.251201 3.946441 4.485619 2.532581 5.058295 4.690309 1.515269 4.535833 5.638702 0.000000 3.110816 3.561697 4.058985 4.848143 2.637424 5.075900 2.208515 1.105792 2.905800 3.529540 2.166929 2.844509 2.732310 2.694233 4.230087 0.000000 2.459831 3.911875 3.994924 6.392123 3.008780 6.178470 2.182302 1.103819 3.541702 2.766557 2.173497 4.136975 2.718602 2.815076 5.548358 1.761064 0.000000 4.036756 2.683356 6.444455 4.047322 6.143664 2.930705 2.175472 3.544364 1.105104 2.743380 4.146188 2.161110 2.705249 5.555785 2.802846 3.875659 4.343542 0.000000 4.599616 3.926543 4.920921 4.047033 5.040742 2.668743 2.181378 2.912727 1.105550 2.708166 2.855174 2.174422 3.471940 4.243866 2.702303 3.369114 3.883335 1.763363 0.000000 2.657731 3.865578 5.411588 7.195056 5.274906 6.274979 2.211693 2.772006 3.507455 1.102905 3.428358 4.805231 2.765424 4.640290 6.028283 3.768690 2.513272 3.765479 3.728864 0.000000 3.292463 3.339266 6.377472 6.476180 6.332020 5.257898 2.211957 3.534623 2.790479 1.104993 4.165547 4.253904 2.703096 5.617686 5.214712 4.381228 3.757308 2.539395 3.057379 1.791029 0.000000 3.966769 4.383586 4.804672 6.411874 5.226324 5.066723 2.201763 2.870319 2.753539 1.104327 2.850491 4.205245 3.459742 4.288061 5.103684 3.895066 3.203281 3.071195 2.461464 1.795834 1.780632 0.000000 4.929459 5.073814 2.737051 4.862546 3.069755 4.151269 2.841001 2.204973 2.763077 3.481248 1.108151 3.160029 4.250866 2.121322 3.887918 2.588698 3.106094 3.795124 2.238838 4.058622 4.359936 3.055558 0.000000 4.582573 5.407487 2.509085 6.465435 3.247245 5.566520 2.928062 2.211654 3.558772 2.865911 1.104054 4.439026 4.315695 2.135212 5.384608 3.102565 2.527789 4.424660 3.117303 3.044394 3.902452 2.314405 1.766163 0.000000 4.524743 3.701664 4.976920 2.657257 4.050905 3.132397 2.861024 2.765872 2.211333 4.291630 3.171618 1.107419 3.483982 3.894824 2.123676 2.224196 3.788345 3.101548 2.614565 5.004744 4.828618 4.469228 2.693720 4.116141 0.000000 4.114155 2.479530 6.546498 2.587717 5.494506 3.205723 2.934928 3.549861 2.191664 4.341403 4.435841 1.104662 2.864116 5.386077 2.137452 3.112045 4.402098 2.483497 3.094148 5.092142 4.516142 4.827161 4.102891 5.218334 1.768511 0.000000 0.995602 2.377259 7.348607 7.041847 6.022585 7.136958 3.302925 3.759222 4.486894 3.812548 5.258440 4.945881 1.968795 6.093380 6.378063 3.861495 3.376917 4.602713 5.400653 3.519816 3.970598 4.876357 5.851852 5.575666 5.137003 4.463970 0.000000 7.079846 8.024908 0.996047 7.771019 2.395478 7.509547 5.844515 4.486073 6.276257 6.241971 3.274729 6.440440 7.001985 1.970477 7.160731 4.630462 4.634160 7.332992 5.831937 6.262645 7.310909 5.772958 3.607607 3.463441 5.593716 7.217248 7.970537 0.000000 7.569912 5.878102 7.811213 0.995952 7.277793 2.390882 5.853911 6.236857 4.493193 7.024200 6.370635 3.273054 6.277325 7.062417 1.968996 5.774656 7.291231 4.667527 4.619213 7.979870 7.149961 7.054833 5.503365 7.148556 3.556729 3.516490 7.978884 8.370942 0.000000 0.5377959 0.3891229 0.2717214 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6376 LenP2D= 21377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.305069547339 -801.447500226646 -0.142430679307 -801.552751057287 -0.105250830642 -800.787347231527 0.765403825761 -801.699317327218 -0.911970095691 -801.750711096705 -0.051393769487 -801.764821632621 -0.014110535916 -801.765014389497 -0.000192756876 -801.765024554071 -0.000010164574 -801.765028048590 -0.000003494519 -801.765203065408 -0.000175016818 -801.765203288180 -0.000000222772 -801.765203291865 -0.000000003684 -801.765203412205 -0.000000120341 -801.765203433009 -0.000000020804 -801.765203433281 -0.000000000272 -801.765203433309 -0.000000000028 -801.765203433322 -0.000000000013 -801.765203433 18 7.989937595520e+02 -3.954306543851e+03 1.316313044907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45141867e-01 -3.63554129e-01 -3.03338901e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021589940 -0.003888001 -0.023260552 0.034064535 0.021490322 0.011653563 -0.004265950 -0.019103123 0.023895933 0.002942080 -0.003317249 -0.031008885 -0.016797323 0.013523235 -0.039005792 0.013822407 -0.016290471 0.040505786 -0.004258185 -0.007029285 0.000987386 -0.000318272 0.004055360 -0.004351297 0.007287387 -0.001573435 0.007055777 0.002549769 0.004254961 0.005669550 0.003792220 0.004064627 -0.003938999 -0.007051470 0.004008550 -0.004379793 -0.015663102 -0.026206044 0.011289879 0.025668539 0.007154194 0.015943434 -0.019006937 0.023944763 -0.002376350 0.000679227 -0.000817490 -0.004539816 -0.000806663 0.003190757 -0.001845168 0.001441254 0.004022112 0.002762337 -0.003493502 -0.002933922 0.003241990 -0.005692404 0.003125620 -0.001184876 0.005218233 0.001684154 0.000334904 -0.002297520 -0.005678245 0.002494086 0.002323742 -0.006646638 0.006299478 0.000248371 -0.001862752 0.008656613 -0.003965163 -0.001093174 -0.009212935 0.001350798 0.002790051 -0.008405846 0.005895761 0.009990309 -0.005045497 -0.009620187 -0.002815095 -0.006586130 0.007542295 -0.008044090 0.004351221 0.040505786 0.012301650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.778189721309 -801.778320058976 -0.000130337667 -801.778320776835 -0.000000717858 -801.778320878025 -0.000000101190 -801.778321177208 -0.000000299183 -801.778321207765 -0.000000030556 -801.778321208699 -0.000000000934 -801.778321208713 -0.000000000015 -801.778321208745 -0.000000000032 -801.778321208727 0.000000000018 -801.778321209 10 7.981708589084e+02 -3.942866048311e+03 1.311121168686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 983040000 MDV= 856017859 LenX= 856017859 LenY= 855985734 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.820312 -18.818675 -18.811610 -18.777783 -18.776634 -18.769945 -10.048080 -10.045341 -10.040984 -9.948730 -9.929407 -9.918687 -9.914757 -9.909706 -9.903829 -1.027374 -1.025085 -1.018215 -0.946061 -0.945273 -0.938110 -0.778250 -0.723922 -0.705274 -0.630273 -0.619870 -0.605765 -0.549203 -0.542169 -0.508059 -0.473824 -0.456991 -0.443875 -0.432377 -0.429595 -0.422286 -0.417652 -0.411836 -0.409327 -0.392457 -0.382366 -0.365904 -0.360768 -0.353962 -0.348337 -0.344906 -0.337442 -0.328196 -0.322995 -0.313212 -0.299772 -0.299209 -0.285101 -0.284674 -0.278002 -0.243307 -0.240841 -0.235843 -0.064499 -0.059603 -0.053010 0.026599 0.031090 0.036726 0.064645 0.084457 0.090027 0.098694 0.115603 0.122083 0.125692 0.130271 0.133486 0.141749 0.152393 0.154533 0.157890 0.167614 0.179106 0.183833 0.195157 0.204359 0.217508 0.223980 0.230195 0.243093 0.256001 0.260749 0.271691 0.277504 0.285092 0.291126 0.294345 0.301141 0.337349 0.346104 0.351187 0.359188 0.372743 0.375658 0.393654 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2.985589 2.886798 2.772082 2.679565 2.691580 2.748414 2.695960 2.661029 2.710291 2.894465 2.735289 2.721983 3.087083 2.899416 2.950672 3.175706 4.784518 4.797036 4.759963 5.189100 5.181327 5.215917 57.405304 57.404102 57.399398 57.410950 57.404805 57.399808 57.392844 57.386110 57.377154 105.854922 105.854688 105.853710 105.842911 105.842732 105.840516 7.981708589084D+02 PT3677.200S Tue Jan 9 01:18:37 2018 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.386042 -0.224141 -0.396552 -0.393519 -0.211896 -0.217289 0.269459 -0.434736 -0.459725 -0.779553 -0.530062 -0.514718 0.107761 0.154183 0.159580 0.236090 0.240883 0.252622 0.230279 0.225489 0.256715 0.224840 0.259386 0.265079 0.256742 0.263666 0.381988 0.380687 0.382784 0.00000 -18.76995 -10.04808 -10.04534 -10.04098 -9.94873 -9.92941 -9.91869 -9.91476 -9.90971 -9.90383 -1.02737 -1.02509 -1.01822 -0.94606 -0.94527 -0.93811 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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 -18.82031 -18.81867 -18.81161 -18.77778 -18.77663 -18.76995 -10.04808 -10.04534 -10.04098 -9.94873 -9.92941 -9.91869 -9.91476 -9.90971 -9.90383 -1.02737 -1.02509 -1.01822 -0.94606 -0.94527 -0.93811 -0.77825 -0.72392 -0.70527 -0.63027 -0.61987 -0.60576 -0.54920 -0.54217 -0.50806 -0.47382 -0.45699 -0.44387 -0.43238 -0.42959 -0.42229 -0.41765 -0.41184 -0.40933 -0.39246 -0.38237 -0.36590 -0.36077 -0.35396 -0.34834 -0.34491 -0.33744 -0.32820 -0.32300 -0.31321 -0.29977 -0.29921 -0.28510 -0.28467 -0.27800 -0.24331 -0.24084 -0.23584 -0.06450 -0.05960 -0.05301 0.02660 0.03109 0.03673 0.06465 0.08446 0.09003 0.09869 0.11560 0.12208 0.12569 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85936 0.95245 0.89503 1.18711 1.06937 1.18911 0.41521 0.29996 0.42662 1.13253 0.85916 0.97634 0.85432 1.06490 1.22418 1.08817 0.23157 0.42169 0.37056 1.13238 0.85936 0.95541 0.89011 1.09232 1.16085 1.18835 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0.25154 0.51077 0.23158 0.51044 0.24787 0.51210 0.26358 0.50911 0.24833 0.50976 0.26198 0.51115 0.26384 0.50650 0.22689 0.50816 0.22474 0.50737 0.23499 0.50265 0.19509 0.47174 0.14591 0.47256 0.14770 0.47322 0.14958 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.426590 -0.223418 -0.415618 -0.413309 -0.227952 -0.234899 0.286073 -0.465675 -0.456484 -0.745345 -0.512036 -0.524662 0.123266 0.174256 0.173301 0.236681 0.257650 0.241690 0.224318 0.242566 0.228260 0.225010 0.266617 0.267103 0.257644 0.302261 0.382346 0.379742 0.377204 0.00000 -6.69310199e-01 2.10226953e-01 2.15088547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7012 0.5343 0.5467 1.8651 -89.8339 -78.0370 -96.1693 -0.8116 -6.6578 2.3357 -1.8205 9.9764 -8.1559 -0.8116 -6.6578 2.3357 -30.4635 15.9969 4.9682 -3.7010 -52.9261 -3.0306 3.9855 31.9644 -30.1689 16.2062 -2261.0649 -1487.7606 -579.9226 38.4781 -52.2630 -27.2770 -43.6931 -12.1396 -34.1839 -576.8559 -647.5369 -392.4086 82.5946 -21.6087 5.7830 0 -801.7783212 2.301E-9 3.589E-5 -1.3534973,7.4172067,-6.0637093,-0.6033985,-4.9499111,1.7365523 C01 [X(C9H14O6)] -0.6693102 0.210227 0.2150885 @ 0.000028099 -0.000024549 0.000027634 0.000051660 0.000006206 -0.000007933 0.000029459 0.000033744 -0.000058850 -0.000034246 0.000044899 0.000076234 -0.000004915 0.000008099 -0.000046785 -0.000005710 -0.000016600 0.000024055 0.000065857 -0.000004544 -0.000007301 -0.000005422 -0.000023447 0.000012486 0.000017122 -0.000021038 0.000025960 0.000018541 -0.000018792 -0.000018414 -0.000022558 0.000026819 -0.000078018 -0.000022152 0.000041136 0.000051425 -0.000133277 0.000030286 0.000025844 -0.000018351 -0.000028506 0.000126188 0.000053366 -0.000023330 -0.000156936 0.000001520 0.000013650 0.000013826 -0.000006649 0.000003848 0.000009379 -0.000007518 -0.000008375 -0.000014108 -0.000009227 0.000001147 -0.000017965 -0.000004909 -0.000004523 0.000028510 0.000004611 -0.000014579 0.000008618 -0.000008019 -0.000003432 0.000009889 0.000008115 -0.000009693 0.000010798 0.000006162 -0.000013614 0.000009050 -0.000010371 -0.000009128 -0.000015230 -0.000003418 -0.000001841 -0.000016088 0.000018207 0.000018490 0.000008330 -0.000001695 -0.000002707 -0.000004640 -0.000004281 0.000000375 -0.000025959 204.09269999999992 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000226562 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4319.inp" -scrdir="/scratch/" chk=000226562-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 000226562 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000168 0.000041 0.044225 0.010882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.7957055590 178 416 178 58 58 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 29 29 29 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 0 204.09269999999992 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311477 0.000000 6.417562 7.288064 0.000000 6.637994 5.015274 7.203135 0.000000 5.246556 6.181693 2.321372 6.489912 0.000000 6.556085 5.055554 6.744183 2.320457 6.709821 0.000000 2.437834 2.501766 5.005377 5.022608 4.438703 4.426132 0.000000 2.839174 3.583442 3.755703 5.363799 2.900488 5.108193 1.565502 0.000000 3.779947 2.845744 5.414800 3.769842 5.064813 2.884794 1.556312 2.609438 0.000000 2.944419 3.445240 5.325237 6.291653 5.278093 5.218359 1.562288 2.568651 2.534206 0.000000 4.303165 4.937608 2.406436 5.633898 2.482188 5.071265 2.605072 1.541836 3.128130 3.134401 0.000000 4.391412 3.109093 5.723510 2.406287 4.984548 2.481519 2.617947 3.126438 1.540639 3.953835 3.676029 0.000000 1.403123 1.251862 6.255083 5.379986 5.237488 5.209126 1.538163 2.516198 2.521222 2.486330 3.922635 3.129658 0.000000 5.199879 6.057142 1.403793 6.335275 1.250035 6.127704 3.944260 2.534226 4.487410 4.550126 1.517716 4.688695 5.045877 0.000000 5.856459 4.330503 6.460882 1.403855 6.018955 1.251201 3.946441 4.485619 2.532581 5.058295 4.690309 1.515269 4.535833 5.638702 0.000000 3.110816 3.561697 4.058985 4.848144 2.637424 5.075900 2.208515 1.105792 2.905800 3.529540 2.166929 2.844510 2.732310 2.694234 4.230087 0.000000 2.459832 3.911875 3.994923 6.392123 3.008780 6.178470 2.182302 1.103818 3.541702 2.766557 2.173497 4.136975 2.718602 2.815076 5.548358 1.761063 0.000000 4.036756 2.683356 6.444455 4.047322 6.143665 2.930705 2.175472 3.544365 1.105104 2.743380 4.146188 2.161111 2.705250 5.555785 2.802846 3.875660 4.343542 0.000000 4.599616 3.926543 4.920921 4.047034 5.040742 2.668744 2.181377 2.912727 1.105549 2.708166 2.855175 2.174422 3.471939 4.243866 2.702303 3.369114 3.883335 1.763363 0.000000 2.657730 3.865577 5.411587 7.195055 5.274906 6.274978 2.211693 2.772006 3.507454 1.102905 3.428358 4.805231 2.765423 4.640290 6.028283 3.768690 2.513272 3.765478 3.728863 0.000000 3.292463 3.339265 6.377471 6.476181 6.332020 5.257898 2.211957 3.534624 2.790479 1.104993 4.165548 4.253905 2.703097 5.617687 5.214712 4.381229 3.757308 2.539395 3.057379 1.791029 0.000000 3.966769 4.383586 4.804672 6.411874 5.226324 5.066723 2.201763 2.870319 2.753539 1.104328 2.850491 4.205246 3.459743 4.288061 5.103684 3.895067 3.203281 3.071196 2.461464 1.795834 1.780633 0.000000 4.929459 5.073814 2.737051 4.862547 3.069755 4.151269 2.841001 2.204973 2.763078 3.481248 1.108151 3.160030 4.250867 2.121321 3.887918 2.588698 3.106094 3.795124 2.238839 4.058621 4.359936 3.055558 0.000000 4.582573 5.407487 2.509084 6.465436 3.247245 5.566520 2.928062 2.211654 3.558773 2.865911 1.104054 4.439026 4.315694 2.135212 5.384608 3.102565 2.527789 4.424660 3.117302 3.044393 3.902452 2.314405 1.766163 0.000000 4.524744 3.701664 4.976919 2.657257 4.050905 3.132396 2.861023 2.765872 2.211333 4.291630 3.171618 1.107418 3.483982 3.894824 2.123675 2.224196 3.788345 3.101548 2.614564 5.004744 4.828618 4.469228 2.693720 4.116141 0.000000 4.114156 2.479531 6.546497 2.587717 5.494507 3.205722 2.934928 3.549862 2.191664 4.341403 4.435841 1.104662 2.864117 5.386077 2.137452 3.112046 4.402099 2.483498 3.094148 5.092142 4.516143 4.827162 4.102892 5.218334 1.768511 0.000000 0.995603 2.377259 7.348607 7.041847 6.022585 7.136958 3.302926 3.759223 4.486894 3.812548 5.258441 4.945881 1.968795 6.093381 6.378063 3.861495 3.376918 4.602713 5.400653 3.519816 3.970598 4.876357 5.851853 5.575666 5.137004 4.463971 0.000000 7.079846 8.024909 0.996047 7.771019 2.395478 7.509548 5.844515 4.486073 6.276258 6.241971 3.274729 6.440440 7.001985 1.970477 7.160731 4.630462 4.634161 7.332992 5.831937 6.262646 7.310910 5.772958 3.607607 3.463441 5.593717 7.217248 7.970537 0.000000 7.569913 5.878103 7.811213 0.995953 7.277794 2.390882 5.853911 6.236857 4.493193 7.024200 6.370635 3.273054 6.277325 7.062417 1.968996 5.774657 7.291231 4.667528 4.619213 7.979870 7.149962 7.054834 5.503365 7.148557 3.556729 3.516490 7.978884 8.370943 0.000000 C9H14O6 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 0 204.09269999999992 AuxInfo=1/0/N:10,11,12,8,9,14,15,13,7,3,5,4,6,1,2/E:(2,3)(4,5)(6,7)(10,12)(11,13)/CRV:6.3,7.3,8.3,11.1,13.1,15.1/rA:29OO1OOO1O1CCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s9;s1s2s7;s3s5s11;s4s6s12;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s1;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5377959 0.3891229 0.2717214 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= 7021 NPrTT= 35868 LenC2= 6376 LenP2D= 21377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.325591282382 -801.461046604917 -0.135455322535 -801.546604306522 -0.085557701605 -800.766783930669 0.779820375853 -801.716821649755 -0.950037719086 -801.760499187858 -0.043677538103 -801.777818411701 -0.017319223843 -801.778119796641 -0.000301384940 -801.778132329149 -0.000012532508 -801.778320233748 -0.000187904599 -801.778317968928 0.000002264820 -801.778320781387 -0.000002812459 -801.778320782142 -0.000000000755 -801.778320803736 -0.000000021595 -801.778320804939 -0.000000001203 -801.778320805047 -0.000000000108 -801.778320805081 -0.000000000035 -801.778320805086 -0.000000000005 -801.778320805 18 7.981708802787e+02 -3.942866091849e+03 1.311121185207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.49D+02 5.53D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 8.88D+01 3.25D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 2.54D-01 4.35D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 1.68D-04 1.66D-03. 55 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 2.06D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 1.28D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 3.87D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.107 -0.748 113.217 -2.108 -3.849 107.013 193.569 -4.047 164.592 -4.341 -17.943 219.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1509.400S Tue Jan 9 01:25:07 2018 -18.82031 -18.81867 -18.81161 -18.77779 -18.77663 -18.76995 -10.04808 -10.04534 -10.04098 -9.94873 -9.92941 -9.91869 -9.91476 -9.90970 -9.90383 -1.02738 -1.02508 -1.01821 -0.94606 -0.94527 -0.93811 -0.77825 -0.72392 -0.70527 -0.63027 -0.61987 -0.60577 -0.54920 -0.54217 -0.50806 -0.47382 -0.45699 -0.44387 -0.43238 -0.42960 -0.42229 -0.41765 -0.41184 -0.40933 -0.39246 -0.38237 -0.36590 -0.36077 -0.35396 -0.34834 -0.34491 -0.33744 -0.32820 -0.32300 -0.31321 -0.29977 -0.29921 -0.28510 -0.28467 -0.27800 -0.24331 -0.24084 -0.23584 -0.06450 -0.05960 -0.05301 0.02660 0.03109 0.03673 0.06465 0.08446 0.09003 0.09870 0.11560 0.12209 0.12569 0.13027 0.13349 0.14175 0.15239 0.15453 0.15789 0.16761 0.17911 0.18383 0.19516 0.20436 0.21751 0.22398 0.23020 0.24309 0.25600 0.26075 0.27169 0.27751 0.28509 0.29113 0.29434 0.30114 0.33734 0.34610 0.35118 0.35919 0.37274 0.37566 0.39365 0.39726 0.40996 0.43201 0.43596 0.45964 0.46102 0.46782 0.48316 0.49048 0.49998 0.50957 0.54967 0.56508 0.58318 0.59284 0.59939 0.61422 0.62656 0.63364 0.64562 0.66940 0.67885 0.71070 0.74152 0.75120 0.76060 0.77274 0.79468 0.79963 0.81649 0.83520 0.84767 0.86671 0.87596 0.88321 0.88924 0.91894 0.93774 0.96560 0.97313 0.99724 1.01419 1.03342 1.05368 1.07851 1.11194 1.13190 1.16314 1.18388 1.21300 1.23965 1.25758 1.29738 1.31775 1.44683 1.46486 1.55514 1.56441 1.60514 1.67394 1.69040 1.73821 22.35071 22.39117 22.44162 22.54807 22.60189 22.62211 22.65651 22.66577 22.68794 41.44324 41.45137 41.45512 41.51669 41.52316 41.53989 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.426592 -0.223411 -0.415620 -0.413308 -0.227956 -0.234900 0.286138 -0.465634 -0.456530 -0.745378 -0.512062 -0.524602 0.123226 0.174265 0.173293 0.236657 0.257648 0.241688 0.224321 0.242578 0.228263 0.225020 0.266616 0.267110 0.257620 0.302257 0.382347 0.379743 0.377202 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 O O O O O O C C C C C C C C C -0.044245 -0.223411 -0.035876 -0.036106 -0.227956 -0.234900 0.286138 0.028671 0.009480 -0.049517 0.021664 0.035275 0.123226 0.174265 0.173293 0.00000 -6.74548477e-01 1.99140218e-01 2.09091397e-01 1.20106817e+02 -7.48006706e-01 1.13216598e+02 -2.10823536e+00 -3.84874137e+00 1.07013266e+02 -9.6180 -6.9944 0.0008 0.0009 0.0010 15.5039 15.8875 20.1434 29.5859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5058 19.3288 29.5111 45.1618 58.3777 90.4557 99.8219 115.3721 146.7197 197.8337 218.0428 229.9788 243.4052 264.5381 311.2267 342.9553 361.9243 441.8455 475.7911 504.6245 507.6904 526.5732 557.8882 588.2271 595.6940 607.2017 639.0731 645.8592 725.0781 732.4105 759.0690 779.2116 859.6996 872.7873 890.7136 939.4697 973.2896 1013.9031 1032.8704 1039.4916 1044.2172 1074.7842 1088.3996 1118.5264 1138.3159 1168.2676 1203.8330 1230.5259 1245.3496 1252.9746 1275.8277 1292.0158 1306.6901 1314.7580 1331.2791 1374.1791 1378.5484 1393.4587 1441.3370 1448.4167 1468.9257 1474.1265 1479.2548 1489.3017 1643.3051 1664.7234 1667.9180 2989.4813 2995.7080 3000.7800 3013.8416 3015.6882 3053.6349 3056.9934 3074.8684 3080.4505 3083.9270 3101.6562 3511.1953 3512.0055 3513.0953 12.6046 11.5905 7.4556 10.7821 3.4958 2.5839 4.8683 3.8603 2.8548 3.4138 3.4971 1.2247 3.6870 3.3671 3.5561 4.1051 3.2225 3.9180 3.3253 2.2707 1.8685 3.2652 3.7994 2.6994 2.4992 1.6842 1.3537 1.3687 3.6998 4.9022 1.5755 1.4644 3.6657 3.5251 2.9735 2.0818 1.6380 1.9531 3.0154 2.8814 2.5367 2.2192 2.4959 2.6271 1.6172 1.6404 1.4055 1.7570 1.4813 1.5691 1.8562 1.2931 1.3296 1.7031 1.6270 1.5207 1.6923 1.3307 1.0884 1.0815 1.0753 1.0627 1.0724 1.0684 8.8105 7.9604 8.2155 1.0354 1.0633 1.0627 1.0629 1.0601 1.0967 1.0940 1.1008 1.1003 1.0992 1.1007 1.0639 1.0639 1.0641 0.0018 0.0026 0.0038 0.0130 0.0070 0.0125 0.0286 0.0303 0.0362 0.0787 0.0980 0.0382 0.1287 0.1388 0.2029 0.2845 0.2487 0.4507 0.4435 0.3407 0.2837 0.5334 0.6967 0.5503 0.5225 0.3659 0.3258 0.3364 1.1460 1.5494 0.5349 0.5239 1.5962 1.5821 1.3899 1.0825 0.9142 1.1829 1.8953 1.8344 1.6297 1.5104 1.7420 1.9365 1.2346 1.3191 1.2001 1.5675 1.3535 1.4514 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