Gaussian 09 GINC-KIMIK2153 CBGUSER 000110662 EM64L-G09RevD.01 9-Aug-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 152.1058 0 1 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11060.inp" -scrdir="/scratch/" chk=000110662.chk nprocshared=12 mem=21GB #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 000110662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 4 27 12 30 4 5 6 13 10 11 7 14 15 9 16 17 8 18 19 9 12 20 21 22 23 24 25 26 28 29 1.4285 0.9725 1.4152 0.9727 1.5271 1.532 1.5371 1.1003 1.5284 1.5275 1.5318 1.0978 1.0943 1.5007 1.0963 1.0961 1.5082 1.0967 1.0973 1.3441 1.5001 1.0869 1.0967 1.0949 1.0949 1.095 1.0972 1.0949 1.0951 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 12 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 7 7 14 3 3 3 9 9 16 5 5 5 8 8 18 7 7 9 6 6 8 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 8 8 28 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 30 5 6 13 6 13 13 3 10 11 10 11 11 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 9 12 12 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 28 29 28 29 29 107.9918 107.7757 111.1852 110.7839 108.7632 110.2179 107.6277 108.1481 108.6091 108.5111 107.4943 110.9253 110.6262 110.5655 111.2034 110.3445 112.2175 108.9988 106.8712 107.031 113.2189 109.4651 111.8701 107.3737 107.5046 107.1323 113.7319 108.3599 109.0531 109.8723 108.554 107.0585 121.9295 116.1449 121.9256 123.6771 116.5138 119.8085 110.5968 111.746 112.0213 107.9108 105.2442 109.0397 112.4704 110.3566 111.9131 104.7497 109.4688 107.531 109.7287 108.3559 108.4147 112.4965 110.1982 107.5323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 27 27 27 30 30 30 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 5 5 18 18 19 19 7 7 12 12 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 4 4 4 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 3 10 11 8 28 29 1 10 11 1 10 11 1 10 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 18 19 8 18 19 8 18 19 8 20 8 20 8 20 9 12 9 12 9 12 6 20 6 20 2 28 29 2 28 29 -179.6779 -59.004 60.5958 -61.6832 61.4967 177.9195 -63.754 177.0757 53.9989 59.171 -59.9993 176.9238 177.9079 58.7376 -64.3393 -177.7832 61.1348 -58.1321 58.967 -62.115 178.6181 -58.7627 -179.8448 60.8884 -167.6855 72.5632 -46.0263 -44.202 -163.9532 77.4572 73.2061 -46.5452 -165.1347 65.4217 -174.3392 -51.6429 -175.3491 -55.1101 67.5863 -52.2373 68.0017 -169.3019 46.0735 -70.4991 169.7942 -72.36 171.0675 51.3607 164.3548 47.7822 -71.9245 -43.2197 -165.7092 78.0838 78.6483 -43.8412 -160.0482 -166.0038 71.5067 -44.7003 14.698 -165.0275 135.6391 -44.0864 -109.3794 70.8951 13.1094 -166.9722 134.7623 -45.3193 -108.4721 71.4464 1.511 -178.772 -178.4027 1.3143 -59.5911 179.703 59.7175 120.3273 -0.3786 -120.3641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5583 LenP2D= 19171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00401 0.00465 0.00487 0.00577 0.00644 0.01118 0.01159 0.01267 0.01315 0.01655 0.02952 0.03028 0.03808 0.04108 0.04150 0.04804 0.05001 0.05336 0.05505 0.05544 0.05596 0.05616 0.05748 0.05981 0.06183 0.06868 0.07068 0.07444 0.08126 0.08681 0.09342 0.09537 0.10179 0.11850 0.12065 0.14307 0.15231 0.15403 0.15961 0.16000 0.16000 0.16001 0.16027 0.16084 0.16124 0.16507 0.17090 0.18412 0.18627 0.22263 0.22672 0.23177 0.24212 0.27871 0.28428 0.28870 0.29562 0.30407 0.30898 0.31456 0.31937 0.32975 0.33698 0.33867 0.33947 0.34029 0.34063 0.34098 0.34129 0.34184 0.34240 0.34259 0.34280 0.34349 0.34610 0.34754 0.35071 0.36013 0.36598 0.42138 0.52846 0.53503 0.54856 RFO step: Lambda=-3.32663635D-07. 1 2 3 0.00117443 0.00000124 0.00000000 0.00000114 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.82115 1.87282 2.80865 1.87368 2.95175 2.93128 2.93464 2.10093 2.92489 2.92283 2.92072 2.08933 2.08837 2.86346 2.09407 2.09733 2.87468 2.09548 2.09699 2.57531 2.85988 2.08107 2.09259 2.09000 2.08299 2.08294 2.09239 2.09001 2.09832 2.08765 1.89112 1.88006 1.97477 1.95078 1.85661 1.90578 1.88357 1.88873 1.83140 1.90065 1.90380 1.95295 1.95792 1.91428 1.94655 1.88909 1.93411 1.92302 1.90008 1.86952 1.97507 1.92772 1.89605 1.89238 1.91627 1.85242 1.96202 1.91833 1.92681 1.90441 1.91221 1.83573 2.11771 2.05260 2.11287 2.17358 2.03302 2.07657 1.92792 1.94227 1.93774 1.87773 1.88148 1.89452 1.93902 1.92882 1.94123 1.88159 1.89362 1.87733 1.96136 1.92723 1.79656 1.93089 1.94601 1.89700 -3.13546 -1.04194 1.04677 -0.98038 1.18469 -3.07616 -1.04409 -3.10244 1.02061 1.11594 -0.94240 -3.10254 -3.10917 1.11566 -1.04448 -3.03483 1.13016 -0.91500 1.06382 -1.05437 -3.09953 -0.98548 -3.10367 1.13435 -2.94120 1.21677 -0.80826 -0.74280 -2.86801 1.39014 1.30325 -0.82197 -2.84700 1.17519 -3.02345 -0.91112 -3.09146 -1.00692 1.10542 -0.90700 1.17754 -2.99331 0.88260 -1.20526 2.99397 -1.13873 3.05659 0.97263 2.96286 0.87499 -1.20897 -0.82725 -2.95213 1.31374 1.27110 -0.85378 -2.87109 -2.96673 1.19158 -0.82573 0.22260 -2.92461 2.36752 -0.77969 -1.89900 1.23696 0.28230 -2.85588 2.41509 -0.72310 -1.86689 1.27811 0.02227 -3.11357 -3.12285 0.02450 -1.06930 3.05085 0.93752 2.07569 -0.08734 -2.20067 -0.00016 0.00007 -0.00007 0.00010 0.00002 -0.00006 0.00000 0.00007 0.00009 0.00007 0.00005 0.00002 0.00005 0.00001 0.00005 0.00004 0.00002 0.00004 0.00001 -0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00004 0.00001 0.00003 0.00008 0.00005 0.00005 0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00005 -0.00003 0.00002 0.00005 0.00000 0.00001 0.00005 0.00002 0.00000 -0.00007 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00032 -0.00010 -0.00024 -0.00011 -0.00022 -0.00001 -0.00004 -0.00008 0.00007 0.00004 0.00020 0.00001 0.00002 0.00012 0.00001 -0.00005 0.00009 -0.00007 0.00001 0.00002 0.00012 -0.00001 0.00006 -0.00004 0.00007 0.00004 0.00011 -0.00004 0.00002 -0.00002 0.00011 0.00004 0.00005 -0.00004 0.00008 0.00012 -0.00014 -0.00007 0.00008 0.00009 0.00000 -0.00009 -0.00009 0.00002 0.00001 0.00014 0.00006 0.00000 -0.00016 -0.00005 0.00011 -0.00014 0.00027 -0.00008 -0.00019 0.00003 0.00012 -0.00014 -0.00016 0.00003 0.00000 0.00015 -0.00005 -0.00014 0.00019 -0.00001 -0.00005 0.00006 0.00008 0.00024 -0.00003 -0.00004 -0.00026 -0.00001 0.00005 0.00004 0.00020 -0.00030 0.00007 -0.00008 0.00000 0.00009 0.00009 0.00011 -0.00010 -0.00021 0.00013 0.00011 0.00019 0.00045 0.00067 0.00052 -0.00051 -0.00062 -0.00051 -0.00035 -0.00046 -0.00035 -0.00041 -0.00052 -0.00041 -0.00026 -0.00035 -0.00042 -0.00033 -0.00042 -0.00048 -0.00022 -0.00032 -0.00038 0.00009 0.00022 0.00011 0.00021 0.00034 0.00023 0.00006 0.00019 0.00008 0.00031 0.00047 0.00059 0.00041 0.00057 0.00069 0.00024 0.00040 0.00052 -0.00002 0.00029 0.00023 -0.00007 0.00025 0.00019 0.00010 0.00042 0.00036 0.00018 0.00016 0.00015 0.00036 0.00034 0.00033 0.00021 0.00019 0.00018 -0.00010 -0.00030 -0.00027 -0.00046 -0.00038 -0.00058 0.00000 -0.00008 -0.00009 -0.00017 0.00011 0.00003 -0.00002 0.00018 0.00006 0.00026 -0.00035 -0.00055 -0.00030 -0.00043 -0.00063 -0.00038 -0.00026 0.00014 0.00001 0.00020 0.00008 -0.00017 -0.00004 0.00022 0.00017 0.00015 0.00009 0.00005 0.00008 -0.00004 0.00012 0.00010 0.00001 0.00012 0.00001 -0.00008 -0.00006 0.00010 0.00002 0.00005 0.00009 0.00007 0.00000 0.00009 0.00018 0.00012 0.00028 0.00029 -0.00010 -0.00032 -0.00006 0.00010 0.00022 0.00018 -0.00013 0.00024 0.00026 -0.00032 -0.00004 0.00000 -0.00006 0.00008 -0.00029 -0.00005 0.00004 0.00029 0.00005 -0.00007 -0.00002 0.00013 -0.00003 -0.00008 -0.00020 -0.00005 -0.00004 -0.00009 0.00029 0.00010 0.00001 0.00006 -0.00007 0.00005 -0.00016 0.00011 -0.00007 -0.00010 -0.00019 0.00011 0.00033 -0.00006 -0.00021 -0.00019 0.00006 0.00032 -0.00002 0.00006 0.00015 0.00006 0.00025 -0.00043 -0.00009 0.00010 0.00042 0.00011 0.00041 0.00337 0.00297 0.00325 0.00007 0.00002 0.00028 -0.00013 -0.00017 0.00009 -0.00011 -0.00016 0.00010 -0.00032 -0.00028 -0.00051 0.00009 0.00014 -0.00010 -0.00031 -0.00026 -0.00050 0.00094 0.00078 0.00092 0.00066 0.00050 0.00064 0.00108 0.00092 0.00107 0.00081 0.00084 0.00057 0.00062 0.00064 0.00037 0.00034 0.00037 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0.00002 0.00005 -0.00002 0.00015 0.00015 0.00035 -0.00031 -0.00019 -0.00010 0.00056 0.00022 0.00060 0.00382 0.00363 0.00376 -0.00044 -0.00060 -0.00022 -0.00047 -0.00063 -0.00026 -0.00052 -0.00068 -0.00031 -0.00058 -0.00063 -0.00093 -0.00024 -0.00029 -0.00059 -0.00053 -0.00058 -0.00088 0.00103 0.00100 0.00103 0.00086 0.00083 0.00087 0.00114 0.00111 0.00114 0.00112 0.00131 0.00116 0.00102 0.00121 0.00107 0.00058 0.00077 0.00063 0.00059 0.00077 0.00072 0.00057 0.00075 0.00070 0.00117 0.00135 0.00130 -0.00034 -0.00007 -0.00016 -0.00014 0.00013 0.00005 0.00006 0.00033 0.00025 -0.00113 -0.00114 -0.00125 -0.00126 -0.00140 -0.00141 0.00026 -0.00007 -0.00008 -0.00041 0.00035 0.00002 0.00049 0.00051 0.00083 0.00085 -0.00200 -0.00207 -0.00159 -0.00233 -0.00240 -0.00192 2.82056 1.87286 2.80842 1.87377 2.95161 2.93110 2.93456 2.10107 2.92513 2.92302 2.92101 2.08939 2.08848 2.86354 2.09420 2.09738 2.87478 2.09553 2.09701 2.57526 2.85994 2.08116 2.09267 2.09001 2.08315 2.08305 2.09250 2.09005 2.09851 2.08775 1.89151 1.88039 1.97472 1.95043 1.85663 1.90599 1.88365 1.88884 1.83135 1.90098 1.90406 1.95255 1.95780 1.91430 1.94649 1.88930 1.93388 1.92297 1.89995 1.86977 1.97524 1.92751 1.89630 1.89243 1.91605 1.85237 1.96194 1.91814 1.92661 1.90435 1.91251 1.83599 2.11767 2.05252 2.11300 2.17361 2.03281 2.07675 1.92793 1.94241 1.93752 1.87780 1.88156 1.89445 1.93887 1.92867 1.94149 1.88161 1.89367 1.87731 1.96151 1.92738 1.79690 1.93057 1.94582 1.89689 -3.13491 -1.04172 1.04737 -0.97656 1.18832 -3.07240 -1.04453 -3.10303 1.02038 1.11547 -0.94304 -3.10280 -3.10970 1.11498 -1.04478 -3.03542 1.12954 -0.91593 1.06358 -1.05465 -3.10012 -0.98602 -3.10425 1.13347 -2.94017 1.21777 -0.80723 -0.74193 -2.86718 1.39101 1.30438 -0.82086 -2.84586 1.17631 -3.02215 -0.90995 -3.09044 -1.00571 1.10648 -0.90641 1.17832 -2.99268 0.88320 -1.20449 2.99469 -1.13816 3.05734 0.97333 2.96403 0.87634 -1.20766 -0.82759 -2.95220 1.31359 1.27096 -0.85365 -2.87105 -2.96666 1.19191 -0.82549 0.22148 -2.92576 2.36628 -0.78096 -1.90040 1.23555 0.28256 -2.85595 2.41500 -0.72351 -1.86654 1.27813 0.02276 -3.11306 -3.12202 0.02535 -1.07130 3.04878 0.93593 2.07337 -0.08974 -2.20259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000029 0.005887 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.287868e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 4 27 12 30 4 5 6 13 10 11 7 14 15 9 16 17 8 18 19 9 12 20 21 22 23 24 25 26 28 29 1.4929 0.9911 1.4863 0.9915 1.562 1.5512 1.5529 1.1118 1.5478 1.5467 1.5456 1.1056 1.1051 1.5153 1.1081 1.1099 1.5212 1.1089 1.1097 1.3628 1.5134 1.1013 1.1074 1.106 1.1023 1.1022 1.1072 1.106 1.1104 1.1047 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 4 12 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 7 7 14 3 3 3 9 9 16 5 5 5 8 8 18 7 7 9 6 6 8 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 8 8 28 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 30 5 6 13 6 13 13 3 10 11 10 11 11 7 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 9 12 12 8 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 28 29 28 29 29 108.3532 107.7195 113.1461 111.7716 106.3758 109.1929 107.9206 108.2165 104.9317 108.8992 109.0798 111.8959 112.1807 109.6801 111.529 108.2368 110.8162 110.1812 108.8663 107.1156 113.1632 110.4503 108.6358 108.4254 109.7942 106.1361 112.4153 109.9124 110.3981 109.1144 109.5615 105.1796 121.336 117.6051 121.0586 124.5369 116.4834 118.9789 110.4617 111.2837 111.0244 107.5861 107.8009 108.548 111.0979 110.5133 111.2241 107.807 108.4965 107.5633 112.3775 110.4221 102.935 110.6316 111.4984 108.6899 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 27 27 27 30 30 30 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 5 5 18 18 19 19 7 7 12 12 7 7 7 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 3 10 11 8 28 29 1 10 11 1 10 11 1 10 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 18 19 8 18 19 8 18 19 8 20 8 20 8 20 9 12 9 12 9 12 6 20 6 20 2 28 29 2 28 -179.6488 -59.6988 59.9753 -56.1717 67.8775 -176.2509 -59.822 -177.7566 58.4765 63.9388 -53.9958 -177.7627 -178.1426 63.9228 -59.8441 -173.8831 64.7537 -52.4254 60.9524 -60.4108 -177.5898 -56.4641 -177.8272 64.9937 -168.5183 69.7159 -46.3101 -42.5591 -164.3249 79.6491 74.6705 -47.0953 -163.1212 67.3336 -173.231 -52.2031 -177.1276 -57.6922 63.3358 -51.9671 67.4683 -171.5038 50.5695 -69.0562 171.5417 -65.2445 175.1298 55.7277 169.7592 50.1335 -69.2686 -47.3979 -169.1443 75.272 72.8285 -48.9179 -164.5015 -169.9808 68.2728 -47.3109 12.7543 -167.568 135.6492 -44.6731 -108.8049 70.8728 16.1748 -163.6298 138.3742 -41.4304 -106.9652 73.2302 1.2759 -178.3943 -178.9262 1.4036 -61.2663 174.8008 53.7161 118.9284 -5.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.003132 0.000000 2.400983 4.907821 0.000000 1.428481 6.428941 1.527074 0.000000 2.932082 4.437092 1.532035 2.523890 0.000000 2.880359 4.716187 1.537112 2.522005 2.517442 0.000000 4.341127 2.960400 2.528092 3.884527 1.531836 2.974277 0.000000 4.725703 2.384616 2.885132 4.356516 2.545730 2.509150 1.508187 0.000000 4.172281 3.440855 2.536466 3.862650 2.862200 1.500700 2.495110 1.344128 0.000000 2.400604 7.209613 2.516966 1.528398 3.879555 2.984549 5.043431 5.220385 4.437545 0.000000 2.384474 7.028778 2.511703 1.527508 2.922632 3.876490 4.333535 5.212803 5.033630 2.511872 0.000000 6.185740 1.415246 4.372808 5.855287 3.901173 3.895826 2.553159 1.500064 2.487842 6.680218 6.658291 0.000000 3.346349 4.691542 1.100320 2.150257 2.139817 2.151051 2.727430 3.094673 2.875798 2.733027 2.773308 4.459349 0.000000 2.617455 5.002696 2.172921 2.784011 1.097752 2.780060 2.155562 2.941149 3.149181 4.211229 3.279858 4.217579 3.060442 0.000000 3.327704 4.974328 2.193736 2.787282 1.094300 3.487705 2.125324 3.441302 3.897412 4.194596 2.569353 4.671535 2.507235 1.762450 0.000000 3.413701 5.204318 2.165081 2.863021 3.450412 1.096270 3.858543 3.262134 2.106281 2.736144 4.258126 4.514909 2.390746 3.824231 4.311942 0.000000 2.475790 5.456793 2.195295 2.691266 2.931094 1.096089 3.574960 3.123167 2.107848 3.183480 4.128916 4.434246 3.069111 2.771817 3.916927 1.763847 0.000000 4.893366 3.157305 3.452010 4.658014 2.146511 3.864159 1.096672 2.145176 3.277149 5.944278 4.967583 2.717623 3.765789 2.365566 2.511163 4.829653 4.266951 0.000000 4.994689 2.751172 2.911677 4.261186 2.155906 3.571433 1.097272 2.128804 3.119475 5.304302 4.488522 2.888934 2.685425 3.037712 2.345618 4.260017 4.363668 1.764283 0.000000 4.946932 3.711536 3.509089 4.723006 3.941726 2.211258 3.483522 2.107228 1.086874 5.070171 5.998050 2.698062 3.784783 4.139829 4.983888 2.435126 2.595189 4.167835 4.051202 0.000000 2.708906 8.267052 3.472334 2.172129 4.685849 4.004613 5.973385 6.250485 5.483485 1.096718 2.703225 7.726812 3.717892 4.905963 4.856316 3.776248 4.035533 6.810198 6.238321 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13226 0.85951 0.93808 0.91807 1.05636 1.35052 1.06556 0.27212 0.53285 0.33105 1.13227 0.85956 0.94349 0.88760 1.28564 1.21810 0.96676 0.50762 0.44421 0.17962 1.17428 0.81403 0.72404 0.57518 0.86474 0.87230 0.90507 -0.01028 -0.00190 0.13426 1.17442 0.81393 0.74737 0.43941 0.91408 0.89114 0.72462 0.11471 -0.05727 -0.07668 1.17422 0.81417 0.71934 0.64188 0.86793 0.89947 0.91981 0.07095 0.18224 0.21238 1.17419 0.81414 0.72311 0.64699 0.88244 0.89130 0.93107 0.07651 0.13111 0.22408 1.17421 0.81413 0.72296 0.63302 0.88195 0.88868 0.92595 0.09652 0.14595 0.22721 1.17440 0.81402 0.75407 0.35727 0.90272 0.91570 0.76733 -0.15198 -0.14580 0.22572 1.17440 0.81400 0.74482 0.56031 0.90488 0.93913 0.76216 0.13075 0.14191 0.27689 1.17421 0.81420 0.72603 0.69701 0.90765 0.90884 0.91622 0.21397 0.19680 0.23385 1.17421 0.81420 0.72597 0.70091 0.91049 0.89130 0.93043 0.22539 0.14896 0.27831 1.17430 0.81415 0.74165 0.65380 0.89401 0.91947 0.82374 0.12271 0.22522 0.13198 0.52005 0.25091 0.51554 0.23371 0.52267 0.25863 0.51938 0.26872 0.51131 0.22020 0.51709 0.26646 0.51595 0.26375 0.52230 0.25909 0.51568 0.28194 0.51430 0.26673 0.51402 0.23147 0.51310 0.23366 0.51591 0.28081 0.51446 0.26626 0.49856 0.16463 0.52371 0.27480 0.51988 0.26232 0.49817 0.16455 -2.9854 1.0314 1.2304 3.3898 -76.1272 -73.7068 -73.4412 6.1724 -1.2497 2.0406 -1.7021 0.7183 0.9839 6.1724 -1.2497 2.0406 -85.5437 6.7088 4.3319 4.9051 28.4233 -18.2622 16.3761 -1.2065 -3.8683 6.7702 -2839.0236 -544.8353 -272.2808 102.1534 34.7026 0.8033 -2.4774 44.6976 -3.6414 -562.7033 -458.8501 -141.9959 26.0821 3.8796 -2.5701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183718 0.000000 2.422862 5.086426 0.000000 1.492887 6.644648 1.562000 0.000000 2.929467 4.600562 1.551165 2.598220 0.000000 2.948994 4.851555 1.552943 2.578932 2.530133 0.000000 4.376825 3.110631 2.560179 3.962587 1.545578 3.013548 0.000000 4.779096 2.492386 2.928304 4.444360 2.548723 2.548481 1.521216 0.000000 4.226391 3.541913 2.561039 3.930603 2.854864 1.515278 2.515468 1.362797 0.000000 2.474111 7.427352 2.576560 1.547787 3.968253 3.013241 5.135609 5.307827 4.490207 0.000000 2.475998 7.295049 2.579978 1.546697 3.089190 3.958274 4.469492 5.345915 5.135315 2.529888 0.000000 6.243064 1.486275 4.433514 5.957418 3.927266 3.935800 2.595759 1.513381 2.505118 6.778212 6.815334 0.000000 3.376729 4.879583 1.111765 2.157561 2.168734 2.174188 2.749438 3.147395 2.917328 2.805168 2.775366 4.539542 0.000000 2.591968 5.137091 2.168391 2.860925 1.105623 2.744037 2.188669 2.911744 3.087168 4.263140 3.497732 4.203688 3.075056 0.000000 3.244448 5.208165 2.201312 2.804145 1.105120 3.502792 2.171344 3.483225 3.918042 4.267106 2.692343 4.750130 2.547144 1.778447 0.000000 3.504821 5.342767 2.200481 2.913027 3.486530 1.108133 3.910790 3.318628 2.141372 2.756605 4.310742 4.570943 2.435933 3.807808 4.355017 0.000000 2.487110 5.623414 2.178289 2.699558 2.922835 1.109860 3.633041 3.194078 2.160297 3.137727 4.179642 4.507724 3.071231 2.706873 3.884851 1.772952 0.000000 4.964468 3.252702 3.512330 4.776418 2.187659 3.938116 1.108881 2.156027 3.316610 6.069518 5.154047 2.733965 3.802983 2.460374 2.564074 4.910518 4.372976 0.000000 5.029544 2.934132 2.942566 4.321502 2.194485 3.606702 1.109680 2.162378 3.150602 5.396366 4.589229 2.968440 2.698989 3.097174 2.437863 4.306826 4.415631 1.762217 0.000000 5.016539 3.775067 3.550860 4.803991 3.944969 2.235423 3.513012 2.127019 1.101257 5.128864 6.108521 2.697894 3.851880 4.073978 5.016702 2.481263 2.657540 4.207637 4.096808 0.000000 2.791192 8.498023 3.538038 2.195493 4.785680 4.049694 6.075866 6.348351 5.548467 1.107350 2.714098 7.835082 3.790401 4.979548 4.930201 3.812903 4.005892 6.949299 6.338625 6.176948 0.000000 3.444738 7.268549 2.824134 2.204898 4.288119 3.324596 5.253109 5.410554 4.651546 1.105982 2.852061 6.819467 2.601650 4.819688 4.529086 2.856907 3.760041 6.270259 5.298889 5.266486 1.785913 0.000000 2.676115 7.392890 2.863591 2.198819 4.289518 2.694053 5.330188 5.203172 4.164822 1.102270 3.495057 6.609730 3.242009 4.437770 4.821908 2.245344 2.626726 6.266927 5.721812 4.605507 1.785364 1.792701 0.000000 2.667784 7.188575 2.884584 2.198766 2.800497 4.321838 4.196237 5.290112 5.309212 3.493696 1.102244 6.696526 3.219588 3.088873 2.124434 4.901352 4.476639 4.670512 4.373696 6.349599 3.697615 3.890289 4.346431 0.000000 2.808828 8.386242 3.539673 2.195114 4.125720 4.765841 5.552832 6.381464 6.061948 2.700651 1.107247 7.868508 3.760043 4.385389 3.724022 5.000431 4.838112 6.209049 5.696376 6.978960 2.412869 3.111235 3.697847 1.785329 0.000000 3.443918 7.097363 2.812610 2.203183 3.393835 4.252244 4.520927 5.428458 5.307700 2.866311 1.105983 6.835518 2.551691 4.078807 2.916834 4.470903 4.722152 5.283198 4.373233 6.281103 3.155451 2.748010 3.895668 1.792102 1.785571 0.000000 0.991052 8.164053 3.297673 2.035345 3.836917 3.840663 5.325146 5.768435 5.179906 2.637818 2.642733 7.233929 4.141664 3.490793 3.985523 4.245997 3.324311 5.883692 5.930612 5.924065 2.538552 3.679662 2.911637 2.899322 2.562557 3.688063 0.000000 6.660863 2.143286 4.959691 6.440548 4.694355 4.127694 3.535093 2.169676 2.612643 7.081109 7.469671 1.110381 5.103239 4.871588 5.621955 4.603256 4.610315 3.756230 3.956696 2.327967 8.151440 7.132328 6.747034 7.452021 8.479259 7.527196 7.637896 0.000000 6.561533 2.040720 4.994690 6.453987 4.180303 4.614563 2.848611 2.176274 3.271762 7.437000 7.226686 1.104735 5.232016 4.271151 4.915058 5.393811 5.020756 2.537827 3.346583 3.518272 8.447176 7.581084 7.300370 6.948047 8.276721 7.332274 7.541479 1.799876 0.000000 7.141555 0.991509 4.896286 6.440760 4.697396 4.633083 3.338040 2.639742 3.423040 7.052958 7.114104 2.022162 4.521037 5.363658 5.313780 4.937364 5.525708 3.764551 2.996486 3.605734 8.139553 6.771177 7.016614 7.148377 8.185522 6.817333 8.102233 2.442829 2.867645 0.000000 2.0849273 0.4384264 0.4107682 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= 153 153 154 154 154 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5555 LenP2D= 19011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.64D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.222698810668 -541.309426919944 -0.086728109276 -541.546062877277 -0.236635957334 -541.553632283761 -0.007569406484 -541.557034501864 -0.003402218103 -541.557104783815 -0.000070281950 -541.557112432913 -0.000007649098 -541.557014334712 0.000098098201 -541.557014282394 0.000000052317 -541.557014586450 -0.000000304056 -541.557014677699 -0.000000091249 -541.557014682083 -0.000000004383 -541.557014682318 -0.000000000236 -541.557014682333 -0.000000000014 -541.557014682327 0.000000000006 -541.557014682 15 5.396336257631e+02 -2.782669935212e+03 9.418287149721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017675. IVT= 94426 IEndB= 94426 NGot= 2818572288 MDV= 2743489482 LenX= 2743489482 LenY= 2743464705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17455761e+00 4.05767525e-01 4.84086396e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012581160 0.008449326 -0.031963245 0.025735890 -0.029544591 0.016548930 0.005394865 0.000429691 -0.012921377 -0.005183795 -0.006807990 0.024585375 0.009583906 -0.000403788 -0.003290618 0.006915351 0.002691221 0.003839927 -0.001890028 0.000973391 0.001775298 0.002860087 -0.004452879 -0.007672966 -0.005624396 0.004315846 0.002256921 -0.005772103 0.004481904 0.004269501 -0.009098921 -0.006302340 0.004916951 -0.011643667 0.015008549 -0.018046875 -0.001304608 -0.000395782 0.006176280 -0.003922523 0.002958892 -0.004329127 -0.005221321 -0.004651005 0.002066442 -0.004007762 0.006394600 0.003456048 -0.008375677 0.000180602 -0.005418750 0.006578843 -0.004718959 -0.002701127 0.004014144 -0.005373390 0.005023047 0.004856424 0.008041335 -0.000782630 -0.007993920 -0.002713216 0.001028294 0.000972214 0.000334597 0.006663328 0.005293914 0.004084144 -0.001538434 0.006128788 -0.001974364 -0.002796955 -0.008182573 0.001854231 0.002615119 0.001783800 -0.003678196 0.005663992 -0.015016886 0.000430283 -0.005404313 -0.001165135 0.012744070 -0.006109900 0.005287835 -0.006991174 -0.002191121 -0.003583902 0.004634993 0.014281986 0.031963245 0.008701369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.570557384168 -541.570581819468 -0.000024435299 -541.570580446911 0.000001372556 -541.570582535456 -0.000002088545 -541.570582550171 -0.000000014715 -541.570582560359 -0.000000010188 -541.570582561442 -0.000000001083 -541.570582561453 -0.000000000011 -541.570582561454 -0.000000000001 -541.570582561 9 5.387718043486e+02 -2.754935096585e+03 9.285104164253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017675. IVT= 94426 IEndB= 94426 NGot= 2818572288 MDV= 2743489482 LenX= 2743489482 LenY= 2743464705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752605 -18.748271 -9.959049 -9.934291 -9.899452 -9.897063 -9.893911 -9.888184 -9.888077 -9.887467 -9.887242 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0.947385 0.965454 0.991811 1.007314 1.018083 1.044472 1.048943 1.054840 1.075995 1.104542 1.115953 1.129771 1.135957 1.145620 1.153157 1.228311 1.241331 1.267731 1.277208 1.285263 1.312279 1.382642 1.455973 1.536483 1.645485 1.712910 22.393530 22.519210 22.594952 22.609522 22.640655 22.646889 22.659953 22.689274 22.712752 22.752056 41.485323 41.529718 29.118410 29.119309 15.962014 15.958940 15.958167 15.955781 15.955804 15.956497 15.955529 15.956899 15.955542 15.957253 2.484749 2.538049 1.418449 1.558825 1.507126 1.413857 1.352670 1.561084 1.473712 1.447504 1.472363 1.244021 1.344310 1.346538 1.223356 1.123370 1.237373 1.138510 1.094987 1.112283 1.314874 1.168704 1.173651 1.268452 1.188282 1.274409 1.295339 1.741470 1.354949 1.834830 1.475980 1.694548 2.073914 2.101989 1.521227 1.503566 1.374420 1.325367 1.297516 1.214536 1.402778 1.429135 1.138846 1.476049 1.193061 0.951741 1.181543 1.304190 1.208637 1.293951 1.192683 1.310544 1.164317 1.276394 1.342130 1.194775 1.313281 1.320495 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139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75260 -18.74827 -9.95905 -9.93429 -9.89945 -9.89706 -9.89391 -9.88818 -9.88808 -9.88747 -9.88724 -9.88063 -0.91987 -0.91086 -0.75633 -0.71501 -0.66971 -0.66403 -0.62443 -0.60281 -0.55256 -0.54207 -0.50293 -0.45938 -0.44369 -0.42290 -0.41369 -0.39818 -0.38968 -0.37887 -0.37418 -0.36305 -0.36134 -0.34738 -0.34272 -0.33054 -0.32146 -0.31448 -0.31100 -0.28657 -0.27705 -0.26821 -0.26001 -0.25644 -0.21703 -0.21047 -0.20024 -0.01716 0.04147 0.05927 0.08778 0.09559 0.10361 0.10713 0.11557 0.12027 0.12841 0.13094 0.14370 0.14846 0.15327 0.15631 0.16098 0.16797 0.17051 0.17582 0.18315 0.18972 0.19840 0.20206 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85944 0.94254 0.93617 1.05119 1.34548 1.03375 0.29142 0.54572 0.34155 1.13240 0.85945 0.94999 0.90802 1.24173 1.22610 0.95407 0.50042 0.46977 0.20235 1.17434 0.81406 0.72276 0.58957 0.84860 0.86415 0.89784 -0.00998 -0.00038 0.13041 1.17456 0.81392 0.74515 0.48764 0.89624 0.88165 0.69505 0.11081 -0.04166 -0.05426 1.17427 0.81420 0.71952 0.65153 0.85852 0.89455 0.91209 0.07230 0.18563 0.19298 1.17424 0.81417 0.72138 0.66489 0.87318 0.88409 0.92449 0.07743 0.13389 0.21872 1.17426 0.81415 0.72163 0.65521 0.87506 0.88165 0.91829 0.09963 0.14614 0.22112 1.17444 0.81406 0.75416 0.37632 0.89333 0.90709 0.76433 -0.15439 -0.14657 0.22950 1.17444 0.81403 0.74599 0.57470 0.89741 0.93053 0.75315 0.11711 0.12852 0.27742 1.17425 0.81424 0.72442 0.70791 0.90307 0.90043 0.90861 0.21074 0.19090 0.22775 1.17425 0.81425 0.72436 0.70593 0.90547 0.88491 0.92208 0.21736 0.15491 0.25587 1.17441 0.81414 0.73984 0.68549 0.87275 0.92089 0.79573 0.12387 0.22160 0.13484 0.51547 0.27958 0.51107 0.24398 0.51762 0.28110 0.51432 0.27395 0.50531 0.23676 0.51169 0.27521 0.51068 0.27255 0.51577 0.27642 0.51070 0.28801 0.50930 0.27543 0.51138 0.23585 0.51024 0.24573 0.51080 0.28753 0.50911 0.27643 0.49065 0.17684 0.51572 0.28649 0.51489 0.27016 0.49058 0.17822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.479647 -0.444308 -0.031372 0.290901 -0.475586 -0.486494 -0.507122 0.387744 -0.413314 -0.762327 -0.759383 -0.483564 0.204951 0.244950 0.201280 0.211730 0.257932 0.213097 0.216772 0.207813 0.201290 0.215267 0.252774 0.244038 0.201670 0.214464 0.332513 0.197783 0.214944 0.331201 0.00000 -1.34707287e+00 3.83157650e-01 4.98733785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4239 0.9739 1.2677 3.7787 -78.1656 -73.5528 -73.5052 5.6540 -1.8104 1.5902 -3.0911 1.5217 1.5694 5.6540 -1.8104 1.5902 -106.7776 7.2298 4.9546 5.2834 26.6592 -19.4391 14.9299 -0.9416 -3.4052 6.3117 -3050.5357 -549.9975 -283.8856 95.1717 25.8985 -3.2458 -4.5404 50.3375 -6.7018 -582.7711 -473.5139 -145.9357 21.0948 4.0289 -6.1943 0 -541.5705826 4.518E-9 6.644E-5 -2.2981449,1.1313682,1.1667767,4.2036114,-1.3460156,1.1823083 C01 [X(C10H18O2)] -1.3470729 0.3831577 0.4987338 @ 0.000127067 -0.000033917 0.000189121 0.000034707 0.000079086 -0.000147532 0.000112123 -0.000041553 -0.000061372 -0.000084784 0.000025585 -0.000322069 -0.000075521 0.000054613 -0.000031417 0.000012521 -0.000018479 0.000012504 0.000059140 0.000017421 0.000056679 -0.000068730 0.000092366 -0.000038609 0.000030371 -0.000080881 0.000000354 -0.000049773 0.000045931 0.000088025 -0.000043122 -0.000077986 0.000043585 0.000082162 -0.000140409 0.000175785 -0.000021950 -0.000014665 0.000074263 0.000013020 0.000026253 -0.000026311 -0.000029280 -0.000024905 0.000039529 -0.000028793 0.000022662 0.000040306 -0.000026314 0.000024484 -0.000017820 0.000018796 -0.000007770 -0.000047972 -0.000006698 -0.000018822 -0.000002043 -0.000006754 0.000052758 -0.000007757 -0.000016541 -0.000039116 -0.000000335 0.000015616 -0.000010361 0.000018201 0.000038234 0.000020146 -0.000008322 0.000061752 -0.000015765 -0.000034361 -0.000009041 0.000024660 -0.000001891 0.000009881 -0.000028154 0.000017724 -0.000063779 0.000011042 -0.000040351 -0.000014035 0.000095219 -0.000031993 -0.000011269 -0.000025799 -0.000040909 -0.000059007 -0.000013644 0.000104988 152.1058 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000110662 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9126.inp" -scrdir="/scratch/" chk=000110662-Freq.chk nprocshared=12 mem=21GB #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 000110662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000072 0.040126 0.013616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.408545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.0823050672 156 360 156 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183718 0.000000 2.422862 5.086426 0.000000 1.492887 6.644648 1.561999 0.000000 2.929467 4.600562 1.551166 2.598220 0.000000 2.948994 4.851555 1.552942 2.578932 2.530134 0.000000 4.376826 3.110630 2.560180 3.962587 1.545578 3.013548 0.000000 4.779096 2.492386 2.928304 4.444359 2.548722 2.548481 1.521216 0.000000 4.226391 3.541913 2.561040 3.930602 2.854864 1.515279 2.515467 1.362797 0.000000 2.474111 7.427352 2.576560 1.547787 3.968253 3.013241 5.135609 5.307827 4.490208 0.000000 2.475997 7.295049 2.579978 1.546698 3.089191 3.958274 4.469492 5.345914 5.135316 2.529888 0.000000 6.243065 1.486275 4.433514 5.957417 3.927266 3.935800 2.595759 1.513382 2.505118 6.778212 6.815334 0.000000 3.376729 4.879583 1.111765 2.157561 2.168734 2.174188 2.749438 3.147394 2.917328 2.805168 2.775366 4.539542 0.000000 2.591969 5.137091 2.168392 2.860925 1.105623 2.744038 2.188669 2.911744 3.087169 4.263140 3.497732 4.203688 3.075056 0.000000 3.244448 5.208165 2.201312 2.804145 1.105120 3.502792 2.171344 3.483225 3.918042 4.267106 2.692343 4.750130 2.547143 1.778447 0.000000 3.504821 5.342766 2.200480 2.913027 3.486530 1.108133 3.910790 3.318627 2.141372 2.756606 4.310742 4.570943 2.435933 3.807809 4.355017 0.000000 2.487110 5.623414 2.178289 2.699557 2.922835 1.109860 3.633041 3.194078 2.160297 3.137727 4.179641 4.507724 3.071231 2.706873 3.884851 1.772953 0.000000 4.964469 3.252701 3.512331 4.776418 2.187659 3.938117 1.108881 2.156027 3.316610 6.069519 5.154047 2.733966 3.802983 2.460375 2.564074 4.910518 4.372976 0.000000 5.029544 2.934132 2.942566 4.321501 2.194485 3.606702 1.109680 2.162377 3.150602 5.396366 4.589229 2.968440 2.698989 3.097174 2.437863 4.306826 4.415631 1.762217 0.000000 5.016539 3.775067 3.550860 4.803990 3.944969 2.235423 3.513012 2.127019 1.101256 5.128864 6.108520 2.697894 3.851880 4.073978 5.016702 2.481262 2.657540 4.207637 4.096808 0.000000 2.791192 8.498022 3.538037 2.195493 4.785680 4.049693 6.075865 6.348350 5.548467 1.107350 2.714098 7.835082 3.790401 4.979547 4.930201 3.812902 4.005892 6.949299 6.338624 6.176947 0.000000 3.444737 7.268549 2.824134 2.204898 4.288119 3.324595 5.253108 5.410554 4.651546 1.105982 2.852061 6.819467 2.601649 4.819688 4.529086 2.856907 3.760041 6.270259 5.298889 5.266486 1.785913 0.000000 2.676115 7.392889 2.863591 2.198819 4.289518 2.694052 5.330188 5.203172 4.164823 1.102271 3.495057 6.609730 3.242009 4.437770 4.821908 2.245344 2.626726 6.266927 5.721812 4.605507 1.785364 1.792701 0.000000 2.667784 7.188575 2.884584 2.198766 2.800497 4.321837 4.196237 5.290112 5.309212 3.493696 1.102244 6.696526 3.219587 3.088873 2.124434 4.901351 4.476639 4.670512 4.373696 6.349598 3.697614 3.890288 4.346431 0.000000 2.808828 8.386241 3.539673 2.195114 4.125720 4.765841 5.552832 6.381463 6.061947 2.700651 1.107247 7.868508 3.760041 4.385388 3.724021 5.000430 4.838112 6.209049 5.696376 6.978959 2.412869 3.111234 3.697846 1.785329 0.000000 3.443917 7.097362 2.812609 2.203183 3.393834 4.252243 4.520926 5.428457 5.307700 2.866310 1.105983 6.835517 2.551690 4.078806 2.916833 4.470902 4.722151 5.283197 4.373233 6.281102 3.155451 2.748009 3.895668 1.792102 1.785570 0.000000 0.991052 8.164052 3.297673 2.035344 3.836917 3.840663 5.325146 5.768435 5.179906 2.637818 2.642733 7.233930 4.141663 3.490793 3.985523 4.245996 3.324310 5.883693 5.930612 5.924064 2.538551 3.679661 2.911637 2.899321 2.562557 3.688062 0.000000 6.660863 2.143286 4.959692 6.440548 4.694356 4.127695 3.535093 2.169677 2.612643 7.081109 7.469671 1.110382 5.103240 4.871589 5.621955 4.603257 4.610315 3.756230 3.956696 2.327968 8.151440 7.132328 6.747035 7.452021 8.479259 7.527195 7.637896 0.000000 6.561534 2.040720 4.994691 6.453987 4.180303 4.614563 2.848612 2.176275 3.271763 7.437001 7.226686 1.104736 5.232016 4.271151 4.915059 5.393811 5.020757 2.537827 3.346583 3.518272 8.447176 7.581084 7.300370 6.948047 8.276721 7.332273 7.541480 1.799876 0.000000 7.141556 0.991510 4.896286 6.440760 4.697396 4.633083 3.338040 2.639743 3.423040 7.052958 7.114104 2.022162 4.521037 5.363659 5.313780 4.937364 5.525708 3.764551 2.996487 3.605734 8.139553 6.771176 7.016614 7.148377 8.185521 6.817332 8.102233 2.442830 2.867645 0.000000 C10H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:10,11,9,7,6,5,12,8,3,4,2,1/E:(1,2)/CRV:3.3,8.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s5;s7;s6s8;s4;s4;s2s8;s3;s5;s5;s6;s6;s7;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0849275 0.4384264 0.4107682 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5555 LenP2D= 19011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.64D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.257589755619 -541.330716639972 -0.073126884353 -541.554856026176 -0.224139386204 -541.566486639025 -0.011630612848 -541.570479566277 -0.003992927252 -541.570559372234 -0.000079805957 -541.570566989803 -0.000007617569 -541.570557296892 0.000009692911 -541.570556451385 0.000000845507 -541.570557741950 -0.000001290565 -541.570557748666 -0.000000006715 -541.570557752321 -0.000000003655 -541.570557752587 -0.000000000266 -541.570557752606 -0.000000000018 -541.570557752620 -0.000000000014 -541.570557753 15 5.387719182601e+02 -2.754935261858e+03 9.285104807779e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017939. IVT= 94690 IEndB= 94690 NGot= 2818572288 MDV= 2743489218 LenX= 2743489218 LenY= 2743464441 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.31D+02 6.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.06D+01 1.34D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 4.13D-02 1.64D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.44D-06 2.64D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 4.36D-10 2.58D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.72D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.490 7.006 109.074 -1.691 0.269 91.876 195.870 28.095 192.159 2.862 3.762 161.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.700S Wed Aug 9 20:52:44 2017 -18.75261 -18.74827 -9.95905 -9.93429 -9.89945 -9.89706 -9.89391 -9.88819 -9.88808 -9.88746 -9.88724 -9.88063 -0.91987 -0.91086 -0.75633 -0.71501 -0.66971 -0.66403 -0.62442 -0.60281 -0.55256 -0.54207 -0.50293 -0.45938 -0.44369 -0.42290 -0.41369 -0.39818 -0.38968 -0.37887 -0.37418 -0.36305 -0.36134 -0.34738 -0.34272 -0.33054 -0.32146 -0.31448 -0.31100 -0.28657 -0.27705 -0.26821 -0.26001 -0.25644 -0.21704 -0.21047 -0.20023 -0.01716 0.04147 0.05927 0.08778 0.09559 0.10361 0.10713 0.11557 0.12027 0.12841 0.13094 0.14370 0.14846 0.15327 0.15631 0.16098 0.16797 0.17052 0.17581 0.18315 0.18972 0.19840 0.20207 0.21276 0.21883 0.23500 0.23640 0.24990 0.26395 0.27033 0.28553 0.29458 0.30369 0.30751 0.31178 0.32746 0.33462 0.34984 0.35910 0.36827 0.37728 0.38501 0.39652 0.40191 0.40573 0.43048 0.45087 0.46158 0.47278 0.47835 0.48893 0.50651 0.52925 0.53636 0.54501 0.57307 0.61255 0.62793 0.65519 0.67429 0.71186 0.72612 0.76039 0.78741 0.80908 0.83051 0.85702 0.86181 0.90540 0.92975 0.93583 0.94739 0.96545 0.99181 1.00732 1.01808 1.04447 1.04894 1.05484 1.07600 1.10454 1.11595 1.12977 1.13596 1.14562 1.15316 1.22832 1.24133 1.26773 1.27721 1.28526 1.31228 1.38265 1.45598 1.53647 1.64548 1.71290 22.39353 22.51921 22.59495 22.60952 22.64066 22.64689 22.65995 22.68928 22.71275 22.75206 41.48532 41.52972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.479648 -0.444308 -0.031444 0.290903 -0.475639 -0.486493 -0.507069 0.387790 -0.413287 -0.762289 -0.759312 -0.483574 0.204975 0.244957 0.201289 0.211729 0.257928 0.213090 0.216737 0.207788 0.201288 0.215261 0.252769 0.244017 0.201653 0.214450 0.332512 0.197782 0.214949 0.331195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.147136 -0.113113 0.173531 0.290903 -0.029392 -0.016835 -0.077241 0.387790 -0.205498 -0.092971 -0.099193 -0.070843 0.00000 1.34400408e+00 4.10487716e-01 -4.84939067e-01 1.38489736e+02 7.00617827e+00 1.09073750e+02 -1.69137302e+00 2.68847970e-01 9.18764830e+01 -22.9624 -6.5214 -0.0008 -0.0007 -0.0007 10.6200 44.9338 51.5483 81.8492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5841 51.3733 81.7956 146.9357 164.5764 186.1619 224.0336 231.0067 266.0143 268.9678 296.9880 304.6085 339.7521 341.0820 370.6554 406.5560 438.2375 460.4398 469.0820 547.4584 553.0902 660.4363 745.4422 767.4270 807.2554 819.0060 894.6778 909.9262 915.8693 917.7611 926.5503 939.7139 963.0965 983.8794 1013.9924 1046.7122 1082.8496 1100.0502 1120.1926 1136.6006 1147.9984 1164.7099 1176.1439 1196.4075 1221.6138 1244.5369 1283.3535 1290.0049 1297.7073 1311.0416 1325.5173 1332.3850 1356.6382 1365.1733 1374.2050 1380.0979 1392.3903 1453.0333 1456.7823 1459.5149 1461.5680 1468.5319 1472.3475 1478.3910 1490.1787 1685.9266 2955.0889 2959.3939 2962.9267 2963.3799 2973.8987 2978.4646 2998.9665 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