Gaussian 09 GINC-KIMIK2027 CBGUSER 000087671 EM64L-G09RevD.01 15-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 136.1064 0 1 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14504.inp" -scrdir="/scratch/" chk=000087671.chk nprocshared=4 mem=7GB #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 000087671 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 2 26 3 6 7 4 12 13 5 14 15 8 16 17 18 19 20 21 22 23 9 11 10 24 25 27 28 29 30 31 1.429 0.9726 1.5431 1.5323 1.5293 1.5354 1.0975 1.0982 1.5336 1.0966 1.0952 1.513 1.0982 1.0971 1.0967 1.0948 1.0949 1.0949 1.096 1.096 1.5118 1.3434 1.5224 1.0963 1.0974 1.0952 1.095 1.0946 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 8 8 16 2 2 2 18 18 19 2 2 2 21 21 22 5 5 9 8 8 8 10 10 24 9 9 9 27 27 28 8 8 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 3 6 7 6 7 7 4 12 13 12 13 13 5 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 11 11 10 24 25 24 25 25 27 28 29 28 29 29 30 31 31 107.8724 109.4247 107.8663 107.4232 109.8607 112.4752 109.6578 114.4605 109.5369 108.5601 109.4241 107.7876 106.7781 111.0353 109.955 110.2135 109.6568 108.6387 107.2552 112.9021 109.0526 110.1639 109.6203 109.1482 105.7009 110.4254 111.7717 111.9059 108.0366 105.3204 109.1112 111.5049 110.7372 111.0718 108.3079 108.6174 106.4209 118.5305 120.728 120.7414 113.051 109.6351 109.8011 109.6762 108.6521 105.7628 111.2312 111.1681 110.1877 108.1455 107.9853 108.0003 121.3272 121.3038 117.369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 11 11 11 5 5 9 9 8 8 8 24 24 24 25 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 3 6 7 4 12 13 4 12 13 4 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 9 11 9 11 9 11 10 24 25 10 24 25 30 31 30 31 27 28 29 27 28 29 27 28 29 58.9955 178.4784 -63.3833 57.8086 -178.8871 -62.6397 -60.4379 62.8663 179.1138 177.1154 -59.5803 56.6671 65.5131 -174.1879 -51.4639 -175.2809 -54.9819 67.7421 -51.1802 69.1188 -168.1572 -177.9079 61.4155 -56.6068 61.6251 -59.0515 -177.0738 -60.936 178.3874 60.3651 -179.0734 -57.5361 60.4963 57.5617 179.099 -62.8686 -58.1973 63.3399 -178.6276 -179.0309 58.8593 -56.7233 59.2574 -62.8524 -178.435 -57.6724 -179.7822 64.6352 87.0809 -92.847 -151.1286 28.9434 -35.7941 144.2779 90.069 -32.637 -148.4227 -90.003 147.291 31.5053 0.1142 -179.9113 -179.8122 0.1623 60.3214 -60.2574 -179.957 -176.9954 62.4257 -57.2739 -61.8324 177.5887 57.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5289 LenP2D= 17751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00218 0.00273 0.00300 0.00342 0.00369 0.00440 0.00508 0.01113 0.01467 0.02794 0.02907 0.03329 0.03595 0.03699 0.04026 0.04376 0.04717 0.04830 0.05394 0.05443 0.05477 0.05533 0.05557 0.05595 0.05633 0.05649 0.06218 0.06691 0.08191 0.08488 0.08914 0.09586 0.12173 0.12370 0.12984 0.13124 0.14980 0.15540 0.15864 0.15952 0.15957 0.16000 0.16007 0.16017 0.16022 0.16101 0.16126 0.16421 0.16588 0.17173 0.20536 0.21625 0.22258 0.22790 0.24973 0.26115 0.27507 0.28478 0.29152 0.29337 0.30126 0.30430 0.31274 0.31788 0.33813 0.33906 0.33926 0.33988 0.34016 0.34032 0.34064 0.34127 0.34147 0.34202 0.34232 0.34264 0.34275 0.34297 0.34314 0.34472 0.35103 0.35392 0.36079 0.38405 0.52651 0.57241 RFO step: Lambda=-4.60564471D-09. 1 2 0.00050664 0.00000010 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.82004 1.87525 2.93873 2.90694 2.92154 2.91684 2.09734 2.10190 2.93403 2.09147 2.09204 2.88261 2.09332 2.10019 2.08586 2.08797 2.08334 2.08943 2.09336 2.08648 2.88389 2.57112 2.93089 2.09677 2.09038 2.08842 2.08909 2.08887 2.07292 2.07280 1.88719 1.91062 1.81470 1.90379 1.97079 1.92292 1.93726 2.01001 1.89708 1.88453 1.91321 1.90099 1.85133 1.94959 1.90767 1.91273 1.91570 1.91166 1.86454 1.99516 1.90292 1.88974 1.90298 1.91305 1.85482 1.91875 1.93381 1.93043 1.89809 1.88109 1.90055 1.94184 1.93852 1.91971 1.87923 1.89240 1.89054 2.05469 2.11521 2.11329 1.98651 1.91028 1.90423 1.89462 1.90714 1.85661 1.93507 1.94826 1.93041 1.88277 1.88694 1.87804 2.12422 2.12370 2.03526 1.08355 -3.08945 -1.02167 1.04936 -3.07993 -1.07891 -0.96323 1.19066 -3.09150 -3.14028 -0.98639 1.01463 1.13351 -3.05113 -0.94179 -3.08035 -0.98180 1.12753 -0.91113 1.18742 -2.98643 -3.04089 1.14911 -0.94366 1.14463 -0.94856 -3.04133 -1.05153 3.13846 1.04570 -2.99390 -0.87043 1.16745 1.14397 -3.01574 -0.97787 -0.87452 1.24895 -2.99636 3.12689 0.99234 -1.01859 1.00806 -1.12649 -3.13742 -1.03384 3.11480 1.10387 1.01115 -2.13263 -3.13751 0.00190 -1.11381 2.02560 1.01001 -1.11322 -3.13823 -2.12940 2.03055 0.00554 0.00807 -3.13594 -3.13578 0.00340 1.01325 -1.08639 3.10629 -3.13803 1.04551 -1.04500 -1.12009 3.06345 0.97295 0.00001 0.00000 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0.00009 0.00007 0.00007 0.00017 0.00014 0.00014 0.00013 0.00010 0.00010 0.00016 0.00017 0.00014 0.00011 0.00012 0.00009 0.00014 0.00015 0.00011 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00006 0.00004 -0.00003 0.00005 0.00003 0.00001 0.00009 0.00007 0.00037 0.00053 0.00028 0.00044 0.00033 0.00049 0.00008 0.00003 0.00001 -0.00008 -0.00013 -0.00015 -0.00009 -0.00013 0.00008 0.00003 -0.00020 -0.00020 -0.00020 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 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0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 0.00001 -0.00002 0.00003 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00004 -0.00002 -0.00007 0.00004 -0.00004 0.00008 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00006 -0.00006 0.00006 -0.00007 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00005 0.00017 0.00013 0.00013 0.00027 0.00023 0.00023 0.00019 0.00015 0.00015 -0.00019 -0.00018 -0.00020 -0.00026 -0.00025 -0.00027 -0.00020 -0.00019 -0.00021 -0.00014 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00017 -0.00016 -0.00016 0.00004 0.00004 0.00000 0.00008 0.00007 0.00004 0.00008 0.00008 0.00004 -0.00017 -0.00005 -0.00006 -0.00019 -0.00007 -0.00007 -0.00014 -0.00002 -0.00003 0.00055 0.00062 0.00041 0.00048 0.00045 0.00052 0.00004 -0.00009 -0.00009 -0.00003 -0.00016 -0.00016 -0.00005 -0.00005 0.00002 0.00002 -0.00017 -0.00018 -0.00021 -0.00004 -0.00005 -0.00008 -0.00005 -0.00006 -0.00009 2.82009 1.87525 2.93869 2.90694 2.92157 2.91681 2.09734 2.10190 2.93407 2.09147 2.09203 2.88260 2.09331 2.10017 2.08585 2.08797 2.08333 2.08943 2.09335 2.08646 2.88393 2.57111 2.93092 2.09676 2.09038 2.08841 2.08908 2.08886 2.07291 2.07279 1.88715 1.91060 1.81464 1.90380 1.97077 1.92295 1.93731 2.01002 1.89706 1.88455 1.91318 1.90100 1.85133 1.94960 1.90768 1.91274 1.91568 1.91169 1.86450 1.99513 1.90285 1.88978 1.90294 1.91313 1.85484 1.91874 1.93382 1.93043 1.89810 1.88111 1.90054 1.94183 1.93849 1.91973 1.87924 1.89240 1.89055 2.05471 2.11519 2.11328 1.98652 1.91034 1.90417 1.89467 1.90707 1.85660 1.93502 1.94831 1.93040 1.88278 1.88693 1.87804 2.12422 2.12370 2.03526 1.08353 -3.08954 -1.02172 1.04953 -3.07980 -1.07878 -0.96296 1.19089 -3.09127 -3.14009 -0.98624 1.01478 1.13332 -3.05131 -0.94200 -3.08061 -0.98206 1.12726 -0.91132 1.18723 -2.98664 -3.04103 1.14899 -0.94378 1.14449 -0.94868 -3.04145 -1.05171 3.13831 1.04554 -2.99385 -0.87039 1.16745 1.14405 -3.01567 -0.97783 -0.87443 1.24903 -2.99632 3.12672 0.99228 -1.01865 1.00787 -1.12656 -3.13749 -1.03398 3.11477 1.10384 1.01170 -2.13201 -3.13710 0.00238 -1.11336 2.02612 1.01005 -1.11332 -3.13832 -2.12943 2.03039 0.00539 0.00802 -3.13598 -3.13576 0.00342 1.01308 -1.08657 3.10608 -3.13807 1.04546 -1.04507 -1.12014 3.06339 0.97286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002030 0.000507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048489e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 2 26 3 6 7 4 12 13 5 14 15 8 16 17 18 19 20 21 22 23 9 11 10 24 25 27 28 29 30 31 1.4923 0.9923 1.5551 1.5383 1.546 1.5435 1.1099 1.1123 1.5526 1.1068 1.1071 1.5254 1.1077 1.1114 1.1038 1.1049 1.1025 1.1057 1.1078 1.1041 1.5261 1.3606 1.551 1.1096 1.1062 1.1051 1.1055 1.1054 1.0969 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 8 8 16 2 2 2 18 18 19 2 2 2 21 21 22 5 5 9 8 8 8 10 10 24 9 9 9 27 27 28 8 8 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 3 6 7 6 7 7 4 12 13 12 13 13 5 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 11 11 10 24 25 24 25 25 27 28 29 28 29 29 30 31 31 108.1279 109.4704 103.9747 109.0789 112.9179 110.1751 110.9965 115.165 108.6947 107.9758 109.6189 108.9187 106.0732 111.7035 109.3012 109.5912 109.7614 109.5301 106.8302 114.3141 109.0295 108.274 109.0326 109.6096 106.2735 109.9364 110.7994 110.6056 108.7525 107.7783 108.8936 111.259 111.0688 109.9912 107.6722 108.4265 108.3199 117.725 121.1925 121.0824 113.8186 109.4511 109.1043 108.5535 109.2712 106.3759 110.8713 111.627 110.6041 107.8749 108.1136 107.6039 121.7089 121.679 116.6119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 1 1 1 6 6 6 7 7 7 1 1 1 3 3 3 7 7 7 1 1 1 3 3 3 6 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 11 11 11 5 5 9 9 8 8 8 24 24 24 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 3 6 7 4 12 13 4 12 13 4 12 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 5 14 15 5 14 15 5 14 15 8 16 17 8 16 17 8 16 17 9 11 9 11 9 11 10 24 25 10 24 25 30 31 30 31 27 28 29 27 28 29 27 28 62.083 -177.0124 -58.5375 60.1238 -176.4672 -61.8172 -55.1892 68.2198 -177.1301 -179.925 -56.516 58.134 64.9452 -174.8168 -53.9609 -176.491 -56.253 64.6029 -52.2039 68.0341 -171.1099 -174.2301 65.839 -54.0677 65.5823 -54.3486 -174.2553 -60.2484 179.8208 59.9141 -171.5377 -49.8717 66.8898 65.5446 -172.7894 -56.0279 -50.1062 71.5597 -171.6788 179.1576 56.8568 -58.3608 57.7577 -64.5431 -179.7607 -59.2346 178.4646 63.247 57.9346 -122.1905 -179.7663 0.1087 -63.8168 116.0582 57.8695 -63.7829 -179.8073 -122.0056 116.342 0.3176 0.4625 -179.6759 -179.6668 0.1948 58.0551 -62.2458 177.9771 -179.7959 59.9032 -59.8739 -64.1762 175.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.428976 0.000000 2.426867 1.543073 0.000000 2.967599 2.588549 1.535403 0.000000 4.371089 3.932790 2.529780 1.533599 0.000000 2.394457 1.532293 2.517054 3.054432 4.458441 0.000000 2.385234 1.529279 2.554209 3.941039 5.081936 2.502638 0.000000 5.353483 5.126093 3.890750 2.539095 1.512991 5.422334 6.422690 0.000000 6.261559 5.868080 4.736835 3.404161 2.599937 5.794386 7.193504 1.511801 0.000000 7.513466 6.968827 5.688190 4.560019 3.427224 6.944530 8.155981 2.530948 1.522423 0.000000 5.792900 5.860564 4.707180 3.363034 2.484105 6.309983 7.162151 1.343350 2.483214 3.332468 0.000000 3.370871 2.172135 1.097473 2.163949 2.745447 2.774016 2.794659 4.157321 4.774776 5.506316 5.170243 0.000000 2.686493 2.160099 1.098240 2.143328 2.725411 3.461927 2.756949 4.143436 5.230420 6.078778 4.748410 1.762507 0.000000 2.636142 2.824231 2.170053 1.096564 2.164663 3.407695 4.228986 2.782766 3.830279 5.121572 3.186156 3.072600 2.495869 0.000000 3.344489 2.850229 2.172317 1.095200 2.150578 2.721371 4.276749 2.754152 3.128236 4.383317 3.744067 2.519961 3.059112 1.764764 0.000000 4.502929 4.194483 2.749880 2.158095 1.098150 5.036109 5.160896 2.147297 3.467013 4.094563 2.628344 3.065027 2.485915 2.505494 3.055446 0.000000 4.949695 4.210398 2.749664 2.171526 1.097109 4.606076 5.191569 2.140499 2.709028 3.154919 3.301613 2.508210 3.040348 3.074830 2.517472 1.749758 0.000000 2.699266 2.173412 3.476460 4.081556 5.526717 1.096738 2.679003 6.458925 6.815169 7.998394 7.285498 3.752463 4.303700 4.283372 3.748626 6.060687 5.700275 0.000000 3.359174 2.188848 2.740616 3.347703 4.523261 1.094831 2.842594 5.529776 5.713014 6.694104 6.583906 2.547324 3.748894 3.983436 2.894981 5.181385 4.407567 1.773429 0.000000 2.611645 2.190549 2.845628 2.795005 4.227609 1.094879 3.463766 4.918517 5.186475 6.461014 5.752871 3.246287 3.833184 3.000239 2.205668 4.936694 4.510978 1.742450 1.783910 0.000000 3.351892 2.182918 2.836084 4.284341 5.261208 2.770425 1.094905 6.655740 7.285951 8.101507 7.541146 2.632991 3.136532 4.806812 4.517407 5.403594 5.138906 3.010015 2.671563 3.820100 0.000000 2.659392 2.174146 2.804784 4.228936 5.196625 3.465326 1.096017 6.588859 7.537321 8.444496 7.196566 3.144164 2.556670 4.414019 4.800058 5.040691 5.368738 3.699720 3.841230 4.320555 1.775947 0.000000 2.626423 2.178327 3.508270 4.756732 6.022805 2.759786 1.095989 7.286453 8.018420 9.062831 7.983137 3.810267 3.753559 4.908620 4.977818 6.140683 6.188808 2.479150 3.232812 3.711553 1.779383 1.755448 0.000000 5.869780 5.328677 4.337648 3.121757 2.701149 5.032732 6.640891 2.145056 1.096297 2.154895 3.315757 4.265926 5.026767 3.720659 2.549495 3.744072 2.623906 6.031157 4.845882 4.430146 6.657735 7.120531 7.417844 0.000000 6.707180 6.484839 5.499105 4.051532 3.458914 6.309985 7.897081 2.148026 1.097450 2.142631 2.640549 5.661099 6.015313 4.248276 3.679055 4.277402 3.747007 7.260498 6.329126 5.551921 8.075403 8.271801 8.643457 1.749268 0.000000 0.972563 1.959818 2.570454 3.209378 4.405721 3.242204 2.559573 5.451083 6.539072 7.721973 5.752737 3.563897 2.408628 2.793218 3.846906 4.295736 5.038913 3.585326 4.104570 3.514844 3.570092 2.409541 2.910601 6.280601 7.027399 0.000000 8.090316 7.667124 6.331598 5.159034 3.889492 7.779144 8.859063 2.806422 2.173667 1.095195 3.178386 6.243504 6.576725 5.575517 5.135456 4.334903 3.778878 8.839556 7.612046 7.278182 8.869480 9.046471 9.786470 3.073787 2.504828 8.202230 0.000000 7.410484 6.711636 5.344566 4.462250 3.225278 6.779179 7.750828 2.804910 2.172763 1.095042 3.766572 4.997392 5.677149 5.187018 4.394517 3.800886 2.647329 7.857243 6.422217 6.462035 7.587964 7.997864 8.715590 2.522444 3.064850 7.571412 1.773572 0.000000 8.227449 7.626173 6.440598 5.324982 4.356338 7.406563 8.821201 3.472703 2.160131 1.094624 4.273465 6.182222 6.944367 5.917800 4.959274 5.116369 4.001418 8.420348 7.069437 6.876551 8.703517 9.206396 9.686609 2.474697 2.463478 8.528029 1.771436 1.771481 0.000000 5.510516 5.735345 4.616898 3.462188 2.706499 6.420584 6.942351 2.120747 3.484231 4.287294 1.085038 5.214356 4.430786 3.086622 4.099337 2.440107 3.647508 7.354829 6.803625 5.960930 7.417252 6.826933 7.754068 4.216993 3.705390 5.301768 4.085235 4.561815 5.282996 0.000000 6.688105 6.814893 5.723926 4.311129 3.485104 7.142831 8.167067 2.120517 2.705629 3.412592 1.085050 6.170633 5.818118 4.082484 4.527830 3.696263 4.203967 8.091342 7.415949 6.480868 8.552579 8.238862 8.951911 3.666321 2.462454 6.692260 3.042151 4.091562 4.206252 1.853945 0.000000 2.2717651 0.3931493 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85950 0.94121 0.91468 1.35219 0.97156 1.14434 0.53654 0.19960 0.38645 1.17445 0.81400 0.74578 0.43809 0.89509 0.76237 0.85872 -0.01783 -0.04710 0.04832 1.17429 0.81413 0.72583 0.62175 0.86842 0.91759 0.88575 0.03227 0.29808 0.14365 1.17426 0.81418 0.72590 0.60354 0.84778 0.93674 0.88909 0.04326 0.22747 0.12618 1.17424 0.81412 0.72257 0.68803 0.87024 0.92987 0.88954 0.07995 0.24696 0.15519 1.17420 0.81425 0.72660 0.69268 0.93623 0.89312 0.90146 0.25160 0.17587 0.19024 1.17423 0.81422 0.72840 0.68256 0.89536 0.92102 0.91002 0.18062 0.23992 0.19925 1.17448 0.81396 0.76151 0.33799 0.84942 0.92308 0.78010 -0.09964 -0.16228 0.01476 1.17423 0.81419 0.72456 0.67539 0.89631 0.89691 0.89989 0.14054 0.17183 0.15697 1.17423 0.81435 0.72919 0.66267 0.89497 0.92004 0.90425 0.18698 0.21777 0.18327 1.17437 0.81417 0.74640 0.61990 0.88467 0.93008 0.83056 0.29096 0.15836 0.33354 0.51786 0.27423 0.51958 0.27998 0.51554 0.24524 0.52086 0.26157 0.51761 0.27101 0.51829 0.28281 0.51336 0.25919 0.51378 0.27926 0.51380 0.24371 0.51419 0.27368 0.51589 0.28273 0.51190 0.24882 0.51880 0.27358 0.51738 0.26563 0.50002 0.17361 0.51432 0.25785 0.51544 0.26989 0.51587 0.26569 0.51914 0.25445 0.51885 0.25671 0.0339 -0.7961 1.7146 1.8908 -72.4775 -67.7343 -73.4497 0.9416 6.6562 3.2121 -1.2570 3.4862 -2.2292 0.9416 6.6562 3.2121 -3.9621 17.9085 -3.0783 7.1897 -2.4342 2.6992 -3.6708 -1.0740 4.0464 8.6289 -3433.0195 -472.1648 -324.4458 -6.8508 60.6519 19.7756 -2.3276 -7.2717 -1.6536 -640.2228 -648.6741 -139.7234 20.4906 11.9480 -4.3087 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 0 136.1064 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492301 0.000000 2.488450 1.555108 0.000000 3.051390 2.615761 1.543524 0.000000 4.404745 3.975085 2.562340 1.552624 0.000000 2.387892 1.538288 2.578332 3.098070 4.586021 0.000000 2.474950 1.546013 2.543010 3.955410 5.098042 2.541805 0.000000 5.414665 5.194465 3.942900 2.586083 1.525409 5.562866 6.468929 0.000000 6.011835 5.678228 4.610642 3.171923 2.611866 5.632799 7.040900 1.526090 0.000000 6.730429 6.064629 4.928328 3.777430 3.160716 5.900774 7.262203 2.578012 1.550961 0.000000 6.154791 6.162600 4.924148 3.652994 2.515523 6.686254 7.399361 1.360580 2.514770 3.643309 0.000000 3.440521 2.180959 1.109863 2.182808 2.850796 2.882157 2.738818 4.268751 4.789943 4.749343 5.360343 0.000000 2.726286 2.173283 1.112279 2.175526 2.717197 3.515412 2.741658 4.163672 5.133367 5.540534 4.901906 1.775536 0.000000 2.643561 2.790185 2.176392 1.106756 2.190327 3.294966 4.230736 2.828399 3.474563 4.431067 3.623671 3.091643 2.579860 0.000000 3.526350 2.924426 2.180360 1.107058 2.187566 2.827786 4.313376 2.836141 2.844485 3.260314 4.084899 2.488827 3.089313 1.777637 0.000000 4.449226 4.189736 2.772073 2.181578 1.107735 5.108858 5.138890 2.157782 3.534564 4.156383 2.593939 3.184970 2.461758 2.545351 3.096104 0.000000 5.014747 4.273467 2.773605 2.174379 1.111374 4.809874 5.204291 2.167935 2.911439 2.875685 3.208911 2.607593 2.994956 3.094189 2.523761 1.775443 0.000000 2.660241 2.177753 3.528013 4.132530 5.645538 1.103791 2.723655 6.600814 6.649208 6.948860 7.681010 3.848259 4.335867 4.174418 3.887663 6.105691 5.901696 0.000000 3.375212 2.189577 2.811962 3.376623 4.693464 1.104907 2.864971 5.698536 5.627562 5.598831 6.932150 2.676874 3.832287 3.874265 2.911463 5.327852 4.665812 1.795361 0.000000 2.575342 2.185273 2.873836 2.808737 4.321952 1.102454 3.498973 5.033778 4.949825 5.383886 6.139157 3.338008 3.848871 2.811913 2.343889 4.960205 4.696813 1.782377 1.795857 0.000000 3.445346 2.202790 2.848772 4.290569 5.315843 2.810001 1.105680 6.724048 7.188167 7.170785 7.755891 2.590612 3.176061 4.800474 4.495689 5.458040 5.191399 3.059478 2.690126 3.852438 0.000000 2.789074 2.201958 2.755651 4.223502 5.139060 3.511029 1.107760 6.571496 7.357906 7.638892 7.355158 3.020191 2.488027 4.456387 4.815026 4.943504 5.269455 3.756542 3.866391 4.355546 1.786981 0.000000 2.676266 2.185494 3.503133 4.784219 6.046947 2.787313 1.104118 7.346235 7.850198 8.132221 8.262422 3.777882 3.727156 4.896647 5.057547 6.102177 6.226840 2.511052 3.247335 3.753870 1.792586 1.793071 0.000000 5.416797 5.159356 4.352415 2.885758 2.908083 4.907297 6.607806 2.165138 1.109563 2.175259 3.206856 4.638429 5.030676 3.033692 2.319288 3.885897 3.346250 5.854513 4.980746 4.098735 6.811489 7.048298 7.307488 0.000000 6.882707 6.682126 5.649492 4.167176 3.533712 6.610823 8.080888 2.158149 1.106182 2.182105 2.593344 5.881552 6.112141 4.295608 3.874898 4.312929 3.888110 7.588111 6.652494 5.844077 8.270883 8.377426 8.862822 1.773939 0.000000 0.992338 2.033030 2.669074 3.352632 4.465770 3.263347 2.627792 5.543532 6.363840 7.127413 6.124358 3.654804 2.481293 2.924810 4.066632 4.261625 5.106567 3.551410 4.156056 3.513008 3.667851 2.523539 2.909933 5.903249 7.213994 0.000000 7.474318 6.786092 5.501135 4.438230 3.475405 6.784244 7.890658 2.836996 2.201851 1.105146 3.630847 5.249533 5.955612 5.126309 4.118625 4.297001 3.031600 7.859651 6.455881 6.346763 7.759748 8.154027 8.830169 3.102396 2.559753 7.763822 0.000000 6.169228 5.315162 4.195469 3.296917 2.891615 5.142247 6.400888 2.880641 2.211668 1.105499 4.127728 3.847801 4.885525 4.148762 2.721634 3.925184 2.368538 6.201606 4.717585 4.783435 6.208633 6.816987 7.288225 2.534024 3.112029 6.590148 1.787030 0.000000 7.388169 6.716259 5.736953 4.585756 4.186062 6.318783 7.939103 3.527231 2.198631 1.105382 4.524392 5.531487 6.456992 5.174123 3.874411 5.215662 3.926129 7.302241 5.951796 5.725925 7.805432 8.424001 8.739905 2.518412 2.501571 7.886711 1.789642 1.784138 0.000000 6.121647 6.222963 4.966124 3.925232 2.752395 6.976732 7.331984 2.150201 3.527616 4.560574 1.096941 5.466603 4.697435 3.829961 4.598332 2.360134 3.476283 7.942021 7.292771 6.542015 7.752296 7.126285 8.205390 4.149151 3.689784 5.914549 4.467711 4.897908 5.514814 0.000000 7.035786 7.107023 5.930743 4.570585 3.527704 7.507160 8.404818 2.149839 2.749981 3.916920 1.096878 6.360974 5.969333 4.461592 4.849665 3.690292 4.151000 8.482248 7.751865 6.855978 8.765681 8.403964 9.234934 3.473142 2.358296 7.052358 3.839127 4.633619 4.615967 1.866646 0.000000 1.9300618 0.4264714 0.3946349 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5322 LenP2D= 17878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.251903073166 -467.365263881630 -0.113360808465 -467.604688677941 -0.239424796311 -467.609778765167 -0.005090087226 -467.613203462502 -0.003424697335 -467.613401007616 -0.000197545114 -467.613413584505 -0.000012576889 -467.613415229979 -0.000001645474 -467.613616013680 -0.000200783702 -467.613616279075 -0.000000265395 -467.613616276100 0.000000002975 -467.613616289057 -0.000000012956 -467.613616289188 -0.000000000131 -467.613616289210 -0.000000000022 -467.613616289211 -0.000000000001 -467.613616289 15 4.656888059239e+02 -2.357510236008e+03 7.890714982404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33445913e-02 -3.13227908e-01 6.74593279e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001007332 0.014603556 -0.031212098 -0.003454158 -0.025116639 0.008176973 -0.000072320 0.000519088 -0.001081675 0.002135109 -0.003601223 0.003205899 -0.005583642 0.002182047 0.002103967 0.005570697 0.003201520 -0.009404606 0.001033782 -0.003331907 0.006664908 0.003370333 -0.005210859 0.001192638 0.004672334 0.002933798 -0.007281947 -0.003795415 -0.004578067 0.004335726 -0.003943142 0.009732120 -0.001532092 -0.000165277 -0.005864176 0.003716514 0.001279859 0.005746847 0.007699852 0.000566136 0.004220410 -0.003440486 -0.000299986 -0.004563322 -0.005991927 0.000997656 0.005422501 0.003677557 0.001484298 -0.008387141 0.003378918 0.006296325 -0.000414004 -0.000827004 -0.002014196 -0.003982362 0.003871335 -0.005805430 0.001635192 -0.001731183 0.000882348 -0.005539264 0.004397960 -0.000865932 0.004858922 0.007371119 0.002848920 -0.001145119 -0.005273915 0.005328713 -0.006368079 -0.000898890 -0.002655902 0.002593273 -0.005030721 0.000962144 0.014452571 0.008916119 -0.003564469 0.004341636 0.001642263 0.001617347 -0.002077712 0.006769002 -0.003890059 -0.006492829 -0.001727419 0.001731102 0.007169824 0.003784914 -0.005674505 0.003059398 -0.005471700 0.031212098 0.006365428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.622539805073 -467.622568999830 -0.000029194757 -467.622568174822 0.000000825008 -467.622569295867 -0.000001121045 -467.622569308925 -0.000000013058 -467.622569311591 -0.000000002665 -467.622569311835 -0.000000000244 -467.622569311834 0.000000000000 -467.622569312 8 4.650495474747e+02 -2.353779868028e+03 7.876205369221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 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 O O O O O O O O O O O O O O O O O O O O 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 -18.748092 -9.955657 -9.903447 -9.892915 -9.892433 -9.891043 -9.886439 -9.885278 -9.883004 -9.877810 -9.876569 -0.915201 -0.739891 -0.718366 -0.679561 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85942 0.94623 0.93012 1.33884 0.96811 1.11894 0.54057 0.21781 0.40472 1.17456 0.81397 0.74505 0.47310 0.88299 0.76929 0.82136 -0.00189 -0.01041 0.02421 1.17433 0.81415 0.72403 0.63342 0.86354 0.90878 0.88011 0.03247 0.26197 0.14919 1.17428 0.81422 0.72247 0.62451 0.84945 0.92177 0.88829 0.04858 0.20305 0.14386 1.17427 0.81415 0.72017 0.70264 0.86328 0.92222 0.88378 0.09071 0.23348 0.16360 1.17423 0.81428 0.72627 0.69920 0.93337 0.88110 0.90220 0.24561 0.16262 0.19500 1.17426 0.81425 0.72630 0.69456 0.89033 0.91440 0.90301 0.18397 0.23548 0.19690 1.17452 0.81403 0.76217 0.34814 0.84892 0.90348 0.78034 -0.09873 -0.15745 -0.00404 1.17427 0.81422 0.72226 0.68520 0.91737 0.86584 0.88588 0.20060 0.11680 0.16286 1.17426 0.81439 0.72577 0.68327 0.91755 0.88001 0.90108 0.23262 0.16681 0.19703 1.17442 0.81420 0.74674 0.63555 0.88494 0.91147 0.82596 0.27531 0.18132 0.34025 0.51245 0.29032 0.51342 0.29255 0.51070 0.25196 0.51695 0.27001 0.51386 0.28123 0.51168 0.28760 0.50971 0.26426 0.50990 0.29193 0.51068 0.24617 0.50943 0.27767 0.51077 0.28667 0.50862 0.25531 0.51257 0.27353 0.51427 0.27374 0.49157 0.18509 0.51039 0.26394 0.51243 0.27272 0.51109 0.27126 0.51441 0.26301 0.51401 0.26499 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.457166 0.307765 -0.441988 -0.390477 -0.568305 -0.733888 -0.733470 0.628625 -0.545301 -0.692793 -0.790156 0.197238 0.194025 0.237340 0.213045 0.204916 0.200723 0.226022 0.198177 0.243150 0.212896 0.202566 0.236077 0.213899 0.211988 0.323334 0.225671 0.214847 0.217650 0.222584 0.221007 0.00000 1.07274122e-01 -2.46181153e-01 6.91124820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2727 -0.6257 1.7567 1.8846 -72.1627 -67.8449 -74.2182 1.9773 6.8202 2.3928 -0.7541 3.5637 -2.8096 1.9773 6.8202 2.3928 6.1939 16.6080 -0.3553 12.2153 -0.0503 3.5048 -3.6887 -2.5021 2.8828 4.5959 -3105.9595 -598.4454 -341.8904 112.2930 49.4017 122.2964 -16.9498 -11.5893 -19.5162 -595.8234 -605.4131 -159.7981 2.4353 -2.7956 32.3268 0 -467.6225693 5.602E-9 6.521E-6 -0.5606756,2.6495541,-2.0888785,1.4700575,5.0706857,1.7789963 C01 [X(C10H20O1)] 0.1072741 -0.2461812 0.6911248 @ 0.000001390 0.000005807 -0.000016160 -0.000005946 -0.000003363 0.000017818 0.000005195 0.000009674 -0.000013338 0.000007656 -0.000003034 0.000004943 -0.000010528 -0.000005318 0.000009072 -0.000001922 0.000003458 -0.000004532 0.000013033 0.000007352 0.000000906 -0.000003607 0.000009100 0.000005397 0.000011108 -0.000011403 -0.000008505 0.000001849 -0.000013056 0.000011304 0.000000363 -0.000007052 -0.000004721 0.000001326 0.000005343 -0.000000404 -0.000001280 0.000005792 -0.000004509 -0.000005041 -0.000005566 -0.000006018 0.000003368 -0.000000373 -0.000000100 -0.000002810 0.000000613 -0.000007182 0.000002707 0.000007037 0.000000574 -0.000001589 0.000004188 0.000002800 0.000004103 0.000004812 0.000002809 -0.000001971 -0.000004236 0.000002494 0.000002543 0.000010320 0.000001353 -0.000000874 0.000009442 -0.000008597 -0.000003067 0.000008497 0.000001380 -0.000007856 -0.000006974 0.000002174 -0.000001407 -0.000010601 0.000007733 -0.000006913 0.000003785 -0.000005904 0.000004737 -0.000001882 0.000003254 -0.000001226 -0.000004475 0.000004741 0.000003754 -0.000005044 0.000011227 -0.000004560 -0.000004175 -0.000008197 -0.000002538 -0.000008667 -0.000001810 136.1064 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000087671 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15512.inp" -scrdir="/scratch/" chk=000087671-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 000087671 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000060 0.081483 0.031092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.354894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 633.4872136528 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.492302 0.000000 2.488450 1.555107 0.000000 3.051390 2.615761 1.543523 0.000000 4.404745 3.975085 2.562340 1.552625 0.000000 2.387893 1.538289 2.578332 3.098070 4.586021 0.000000 2.474950 1.546013 2.543011 3.955411 5.098043 2.541805 0.000000 5.414664 5.194464 3.942900 2.586083 1.525409 5.562866 6.468929 0.000000 6.011835 5.678227 4.610642 3.171923 2.611866 5.632798 7.040900 1.526090 0.000000 6.730429 6.064628 4.928327 3.777431 3.160716 5.900774 7.262204 2.578012 1.550962 0.000000 6.154791 6.162599 4.924147 3.652993 2.515522 6.686254 7.399361 1.360580 2.514769 3.643308 0.000000 3.440521 2.180959 1.109863 2.182808 2.850797 2.882157 2.738818 4.268751 4.789943 4.749343 5.360342 0.000000 2.726286 2.173283 1.112279 2.175526 2.717198 3.515413 2.741658 4.163672 5.133367 5.540534 4.901906 1.775536 0.000000 2.643561 2.790185 2.176392 1.106756 2.190327 3.294966 4.230736 2.828398 3.474562 4.431067 3.623670 3.091643 2.579860 0.000000 3.526350 2.924427 2.180360 1.107059 2.187567 2.827787 4.313377 2.836141 2.844484 3.260313 4.084898 2.488827 3.089313 1.777637 0.000000 4.449226 4.189736 2.772073 2.181578 1.107735 5.108859 5.138890 2.157782 3.534564 4.156383 2.593939 3.184970 2.461758 2.545351 3.096104 0.000000 5.014747 4.273467 2.773604 2.174379 1.111373 4.809874 5.204291 2.167935 2.911439 2.875685 3.208910 2.607593 2.994955 3.094189 2.523761 1.775442 0.000000 2.660241 2.177753 3.528014 4.132530 5.645539 1.103791 2.723655 6.600814 6.649208 6.948860 7.681010 3.848259 4.335867 4.174418 3.887664 6.105691 5.901696 0.000000 3.375212 2.189576 2.811962 3.376623 4.693464 1.104908 2.864971 5.698536 5.627562 5.598831 6.932149 2.676874 3.832286 3.874264 2.911463 5.327852 4.665812 1.795361 0.000000 2.575342 2.185273 2.873836 2.808737 4.321952 1.102453 3.498972 5.033778 4.949825 5.383886 6.139157 3.338008 3.848872 2.811913 2.343890 4.960206 4.696813 1.782377 1.795856 0.000000 3.445347 2.202791 2.848773 4.290569 5.315844 2.810002 1.105680 6.724048 7.188168 7.170785 7.755891 2.590612 3.176062 4.800475 4.495690 5.458041 5.191399 3.059479 2.690126 3.852438 0.000000 2.789074 2.201959 2.755652 4.223502 5.139061 3.511030 1.107760 6.571496 7.357906 7.638892 7.355157 3.020191 2.488027 4.456387 4.815027 4.943504 5.269455 3.756543 3.866391 4.355546 1.786982 0.000000 2.676266 2.185494 3.503133 4.784219 6.046948 2.787312 1.104117 7.346235 7.850197 8.132221 8.262421 3.777882 3.727155 4.896647 5.057547 6.102177 6.226839 2.511052 3.247335 3.753869 1.792585 1.793071 0.000000 5.416796 5.159355 4.352415 2.885758 2.908083 4.907297 6.607806 2.165138 1.109564 2.175260 3.206855 4.638430 5.030676 3.033691 2.319287 3.885897 3.346251 5.854513 4.980746 4.098735 6.811489 7.048298 7.307488 0.000000 6.882707 6.682126 5.649491 4.167176 3.533711 6.610822 8.080888 2.158149 1.106182 2.182105 2.593343 5.881552 6.112141 4.295607 3.874897 4.312928 3.888110 7.588111 6.652494 5.844077 8.270884 8.377426 8.862821 1.773939 0.000000 0.992338 2.033030 2.669074 3.352631 4.465770 3.263347 2.627791 5.543531 6.363840 7.127413 6.124358 3.654804 2.481294 2.924811 4.066632 4.261625 5.106566 3.551410 4.156055 3.513008 3.667850 2.523539 2.909932 5.903248 7.213993 0.000000 7.474318 6.786092 5.501135 4.438230 3.475405 6.784245 7.890659 2.836996 2.201852 1.105146 3.630847 5.249534 5.955613 5.126310 4.118625 4.297001 3.031600 7.859652 6.455881 6.346764 7.759749 8.154027 8.830169 3.102397 2.559754 7.763823 0.000000 6.169228 5.315162 4.195469 3.296918 2.891615 5.142248 6.400889 2.880642 2.211668 1.105499 4.127727 3.847801 4.885525 4.148763 2.721634 3.925184 2.368539 6.201607 4.717585 4.783436 6.208633 6.816987 7.288224 2.534025 3.112029 6.590148 1.787030 0.000000 7.388169 6.716259 5.736953 4.585756 4.186062 6.318783 7.939103 3.527231 2.198631 1.105382 4.524392 5.531487 6.456992 5.174123 3.874411 5.215662 3.926129 7.302242 5.951797 5.725925 7.805432 8.424002 8.739905 2.518413 2.501571 7.886711 1.789642 1.784138 0.000000 6.121647 6.222963 4.966124 3.925231 2.752394 6.976732 7.331984 2.150200 3.527615 4.560574 1.096941 5.466603 4.697435 3.829961 4.598332 2.360134 3.476283 7.942021 7.292770 6.542015 7.752296 7.126285 8.205389 4.149150 3.689783 5.914549 4.467711 4.897908 5.514813 0.000000 7.035786 7.107023 5.930742 4.570585 3.527704 7.507160 8.404818 2.149839 2.749982 3.916921 1.096878 6.360974 5.969333 4.461592 4.849665 3.690291 4.151000 8.482248 7.751865 6.855979 8.765682 8.403964 9.234934 3.473142 2.358297 7.052358 3.839128 4.633620 4.615967 1.866645 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:10,11,6,7,9,4,5,3,8,2,1/E:(3,4)/CRV:2.3,9.3/rA:31OCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s2;s2;s5;s8;s9;s8;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9300617 0.4264715 0.3946349 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= 5671 NPrTT= 27786 LenC2= 5322 LenP2D= 17878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.281183098298 -467.382526290960 -0.101343192662 -467.609965091759 -0.227438800798 -467.617859575685 -0.007894483927 -467.622338006885 -0.004478431200 -467.622459760195 -0.000121753309 -467.622475901838 -0.000016141644 -467.622478349051 -0.000002447213 -467.622528083445 -0.000049734394 -467.622528266088 -0.000000182643 -467.622528265276 0.000000000812 -467.622528284332 -0.000000019056 -467.622528285116 -0.000000000785 -467.622528285163 -0.000000000047 -467.622528285168 -0.000000000005 -467.622528285168 -0.000000000001 -467.622528285 16 4.650497673583e+02 -2.353780069357e+03 7.876205600603e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863827. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.25D+02 5.46D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 1.29D+01 1.30D+00. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 2.67D-02 2.13D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 4.13D-06 2.17D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 1.29D-10 1.04D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 3.07D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 410 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.905 -8.488 116.667 -6.551 -0.068 92.881 173.137 -20.746 198.442 -9.276 4.190 155.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1224.700S 2017-06-15T12:23:48.000+02:00 -18.74811 -9.95566 -9.90344 -9.89291 -9.89243 -9.89104 -9.88643 -9.88528 -9.88300 -9.87780 -9.87657 -0.91521 -0.73989 -0.71837 -0.67956 -0.65176 -0.62066 -0.60525 -0.55644 -0.53626 -0.50263 -0.46105 -0.42918 -0.41980 -0.40466 -0.39713 -0.39457 -0.37260 -0.36587 -0.35760 -0.33762 -0.33624 -0.33109 -0.32066 -0.31325 -0.31274 -0.30086 -0.29341 -0.28989 -0.27617 -0.27066 -0.26216 -0.21120 -0.20647 -0.01105 0.04431 0.07849 0.09167 0.10118 0.10992 0.11462 0.12011 0.12524 0.13341 0.13608 0.14346 0.14698 0.15143 0.15309 0.16482 0.17148 0.17470 0.18122 0.18406 0.18667 0.19710 0.20217 0.20759 0.21516 0.22459 0.22952 0.23541 0.24843 0.25390 0.26374 0.27589 0.28020 0.28845 0.28989 0.31307 0.31796 0.33267 0.33441 0.35009 0.36147 0.37511 0.38335 0.39743 0.40195 0.40935 0.42112 0.43343 0.44055 0.46914 0.47686 0.49593 0.50182 0.52125 0.53197 0.56049 0.56766 0.58000 0.61715 0.67698 0.69850 0.70564 0.79153 0.81320 0.85586 0.86985 0.88381 0.90538 0.93357 0.94890 0.98003 1.00631 1.01401 1.03123 1.04084 1.04805 1.06105 1.07530 1.09652 1.10162 1.11743 1.12930 1.13850 1.14985 1.17240 1.19733 1.21502 1.22332 1.24831 1.26299 1.32093 1.32459 1.38844 1.48673 1.69592 22.41354 22.50595 22.58426 22.60065 22.63693 22.64932 22.65368 22.68552 22.69443 22.71284 41.52889 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.457199 0.307686 -0.441684 -0.390568 -0.568127 -0.733858 -0.733544 0.628582 -0.545281 -0.692865 -0.790108 0.197169 0.193957 0.237345 0.213043 0.204892 0.200666 0.226008 0.198165 0.243147 0.212931 0.202570 0.236101 0.213900 0.211971 0.323332 0.225683 0.214835 0.217663 0.222589 0.221002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.133868 0.307686 -0.050559 0.059819 -0.162569 -0.066538 -0.081942 0.628582 -0.119410 -0.034684 -0.346518 0.00000 -1.30094054e-01 1.31361826e-01 7.18088369e-01 1.27905204e+02 -8.48762067e+00 1.16667297e+02 -6.55073899e+00 -6.75534976e-02 9.28812978e+01 -26.1243 -13.1473 -8.4267 -0.0005 -0.0005 -0.0003 18.5636 30.7215 67.3572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2180 30.2100 67.3295 87.6233 109.0150 133.0178 196.4236 203.6530 226.4864 237.7077 250.9590 265.7311 311.8286 336.8729 347.8547 401.2094 420.9835 433.5508 468.3533 513.3648 580.7296 703.4905 733.9548 749.8055 782.9176 791.0840 835.3683 872.6643 920.3494 930.7929 939.9742 947.6757 983.6037 1010.8141 1032.5257 1035.7984 1060.1807 1067.8280 1080.9376 1108.8019 1126.0950 1184.3138 1218.1261 1244.5910 1248.9860 1261.5539 1285.4713 1303.7279 1317.5248 1324.3988 1342.6039 1357.5773 1376.1626 1385.5610 1393.3698 1432.1984 1446.3076 1458.6750 1461.2954 1464.8157 1470.1866 1473.9645 1477.8126 1479.8249 1488.6686 1489.4304 1658.8226 2942.4921 2950.6834 2969.6395 2969.8112 2978.6860 2985.4509 2993.9496 2999.7530 3013.6236 3030.9026 3054.7179 3062.0410 3074.6295 3079.6835 3081.3739 3085.1043 3093.2364 3102.0228 3183.4194 3540.2298 3.2131 3.0109 3.1849 2.7559 2.0678 1.9606 1.3241 1.4153 1.9214 1.2323 1.6074 2.5161 1.2175 1.9477 2.6015 2.1703 2.2219 2.5583 2.4879 3.0071 2.7239 1.2659 2.6359 1.2239 2.0485 1.3159 1.4754 2.4391 1.6040 1.7033 1.4287 1.6834 1.3702 1.5239 2.4536 2.3599 1.9199 1.8736 1.8157 1.5714 1.3395 1.9205 2.0824 1.4252 1.3308 1.3468 1.1777 1.6139 1.5000 1.6606 1.6520 1.5059 1.3003 1.2082 1.2623 1.1568 1.0661 1.0828 1.0705 1.0606 1.0724 1.0741 1.0486 1.0828 1.0658 1.0623 5.2196 1.0612 1.0623 1.0381 1.0611 1.0358 1.0600 1.0373 1.0950 1.0956 1.0975 1.1036 1.0980 1.0994 1.1010 1.0624 1.1000 1.0993 1.0994 1.1136 1.0656 0.0006 0.0016 0.0085 0.0125 0.0145 0.0204 0.0301 0.0346 0.0581 0.0410 0.0596 0.1047 0.0698 0.1302 0.1855 0.2058 0.2320 0.2833 0.3215 0.4669 0.5412 0.3691 0.8366 0.4054 0.7398 0.4852 0.6066 1.0944 0.8005 0.8695 0.7438 0.8908 0.7810 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