Gaussian 09 GINC-KIMIK2119 CBGUSER 000147021 EM64L-G09RevD.01 20-Jul-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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2427.inp" -scrdir="/scratch/" chk=000147021.chk nprocshared=8 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 000147021 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 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 8 31 3 5 7 12 4 8 13 6 9 14 6 15 16 17 18 10 11 19 20 21 22 23 24 25 26 27 28 29 30 1.4168 0.9724 1.5387 1.5281 1.5211 1.0999 1.5427 1.5315 1.0973 1.538 1.5305 1.0957 1.5297 1.0952 1.0967 1.0963 1.0957 1.5263 1.5264 1.097 1.0947 1.0926 1.0954 1.0946 1.0949 1.0957 1.0957 1.0929 1.0955 1.0957 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 9 2 2 2 6 6 15 4 4 4 5 5 17 2 2 2 10 10 11 1 1 1 3 3 20 4 4 4 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 31 5 7 12 7 12 12 4 8 13 8 13 13 6 9 14 9 14 14 6 15 16 15 16 16 5 17 18 17 18 18 10 11 19 11 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 107.1819 103.8497 115.8858 107.8378 112.8838 107.6165 108.3678 102.7454 114.2837 111.0318 110.8552 109.8008 108.0379 105.151 111.8687 112.3918 111.0587 109.5742 106.8482 105.6611 111.9897 111.4688 110.8029 109.4838 107.4519 106.9649 110.339 112.1689 109.4217 111.0268 106.9269 110.514 110.5164 110.2336 110.6607 107.9402 106.8787 108.6803 108.1675 107.6173 111.8567 111.924 108.4407 110.4544 112.1304 110.5827 107.7339 107.7193 108.0612 111.1177 110.4604 112.6942 107.5361 107.805 106.9957 111.4324 110.5915 111.7856 107.6734 108.2315 106.9251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 31 31 31 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 6 6 6 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 19 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 3 20 21 4 8 13 4 8 13 4 8 13 6 15 16 6 15 16 6 15 16 10 11 19 10 11 19 10 11 19 6 9 14 6 9 14 6 9 14 1 20 21 1 20 21 1 20 21 5 17 18 5 17 18 5 17 18 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -179.7247 -58.0863 58.8828 39.8771 -80.2874 157.2041 164.2664 44.1019 -78.4066 -74.1258 165.7097 43.2012 -31.5842 -152.3146 87.2636 -157.8923 81.3774 -39.0444 82.5769 -38.1534 -158.5752 59.0009 -178.1621 -60.2361 178.58 -58.583 59.343 -62.3238 60.5132 178.4392 -33.0148 87.6362 -152.1557 89.4905 -149.8585 -29.6503 -151.2123 -30.5613 89.6468 175.051 55.6943 -66.2326 59.5271 -59.8295 178.2435 -60.8241 179.8192 57.8923 13.8939 -105.0428 135.8571 -107.2889 133.7744 14.6743 134.9011 15.9644 -103.1358 -179.6728 -59.4987 61.1804 -62.5225 57.6515 178.3306 56.9305 177.1046 -62.2163 10.9135 130.443 -111.7643 132.4143 -108.0563 9.7364 -109.2444 10.2851 128.0778 59.4781 178.7429 -61.6407 -63.2748 55.99 175.6064 -179.9061 -60.6413 58.975 -56.6081 -176.3363 64.6466 66.1434 -53.5848 -172.6019 -176.5709 63.701 -55.3161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 5519 LenP2D= 19160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.30D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00357 0.00370 0.00408 0.00415 0.00480 0.00803 0.01093 0.02076 0.02172 0.03659 0.03743 0.03901 0.04224 0.04254 0.04494 0.04679 0.04738 0.04938 0.05011 0.05223 0.05269 0.05390 0.05450 0.05459 0.05509 0.05539 0.05610 0.05615 0.05728 0.05807 0.06472 0.06760 0.07321 0.07421 0.09973 0.10435 0.11379 0.13420 0.13544 0.15335 0.15722 0.15931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16117 0.16214 0.16845 0.17006 0.17832 0.20315 0.21472 0.25924 0.26806 0.27981 0.29033 0.29098 0.29489 0.29796 0.30124 0.30356 0.31470 0.33337 0.33663 0.33928 0.34020 0.34061 0.34120 0.34136 0.34161 0.34164 0.34175 0.34189 0.34202 0.34234 0.34262 0.34290 0.34399 0.34485 0.34516 0.34686 0.38043 0.52423 RFO step: Lambda=-2.81789319D-07. 1 2 3 0.00119660 0.00000176 0.00000000 0.00000178 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.79227 1.87079 2.95385 2.94593 2.93476 2.10180 2.94831 2.90476 2.09131 2.96565 2.92209 2.08887 2.95335 2.08648 2.09502 2.08942 2.08981 2.92700 2.92676 2.10100 2.10089 2.09675 2.09062 2.09228 2.08995 2.09289 2.09042 2.08819 2.09323 2.09034 2.08721 1.90752 1.80389 2.04522 1.85959 2.00228 1.88369 1.86004 1.80651 1.97308 1.94637 1.93981 1.93129 1.86803 1.82388 1.95568 1.90403 1.95700 1.93892 1.88425 1.84785 1.95209 1.91348 1.95524 1.93461 1.86158 1.86395 1.93922 1.92536 1.93476 1.94133 1.86040 1.94866 1.93737 1.89125 1.91731 1.89190 1.87510 1.86170 1.92647 1.91824 1.93174 1.93188 1.89400 1.93533 1.94833 1.93759 1.87491 1.88129 1.88358 1.92663 1.93620 1.95917 1.87933 1.87738 1.88215 1.92862 1.93573 1.95080 1.88038 1.88292 1.88288 3.11206 -1.07155 1.01693 0.70260 -1.39796 2.77936 2.92332 0.82276 -1.28310 -1.28033 2.90229 0.79643 -0.52346 -2.65769 1.56429 -2.77094 1.37802 -0.68319 1.44195 -0.69228 -2.75348 1.01013 -3.12730 -1.07221 3.13049 -1.00694 1.04815 -1.06915 1.07660 3.13169 -0.60949 1.51348 -2.68422 1.51355 -2.64666 -0.56117 -2.69662 -0.57365 1.51184 -3.14005 1.04695 -1.05373 1.12045 -0.97574 -3.07642 -0.99019 -3.08637 1.09613 0.28566 -1.82629 2.39756 -1.83644 2.33479 0.27546 2.33657 0.22462 -1.83471 -3.11482 -1.02492 1.07753 -1.07014 1.01976 3.12221 1.07131 -3.12197 -1.01952 0.14837 2.26315 -1.95334 2.28058 -1.88782 0.17888 -1.92546 0.18933 2.25602 1.06133 -3.14006 -1.03299 -1.09580 0.98599 3.09305 -3.13989 -1.05811 1.04896 -1.03785 -3.12193 1.05930 1.12588 -0.95820 -3.06015 -3.10274 1.09636 -1.00559 -0.00002 -0.00008 0.00001 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00007 -0.00001 0.00009 0.00004 -0.00002 0.00006 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00004 0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00002 0.00004 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00008 0.00001 -0.00002 -0.00006 0.00006 0.00002 0.00000 -0.00001 0.00011 -0.00005 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0.00030 -0.00031 -0.00055 -0.00026 -0.00041 -0.00065 -0.00036 -0.00031 -0.00055 -0.00027 -0.00020 -0.00003 0.00000 -0.00022 -0.00005 -0.00003 0.00011 0.00028 0.00030 -0.00036 -0.00032 -0.00031 -0.00030 -0.00027 -0.00026 -0.00060 -0.00057 -0.00055 0.00019 0.00006 -0.00006 0.00019 0.00006 -0.00006 0.00010 -0.00003 -0.00015 -0.00023 -0.00023 -0.00033 -0.00033 -0.00032 -0.00042 -0.00020 -0.00019 -0.00029 0.00028 0.00025 0.00041 0.00038 0.00034 0.00050 0.00026 0.00022 0.00039 0.00046 -0.00011 -0.00009 0.00007 -0.00012 -0.00018 -0.00006 -0.00007 0.00005 0.00013 0.00019 -0.00003 0.00020 0.00011 -0.00005 0.00016 -0.00003 0.00007 0.00007 -0.00001 -0.00002 -0.00006 0.00006 0.00010 0.00006 0.00002 0.00010 0.00011 -0.00002 0.00011 0.00012 -0.00071 0.00026 0.00005 0.00001 -0.00019 -0.00010 -0.00004 -0.00029 0.00053 0.00013 -0.00022 -0.00041 0.00023 -0.00010 -0.00015 0.00032 0.00006 -0.00001 -0.00011 -0.00026 0.00009 -0.00006 0.00018 0.00007 -0.00003 0.00002 -0.00011 0.00020 0.00002 0.00007 -0.00020 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0.00039 0.00033 0.00030 0.00027 0.00019 0.00009 0.00034 0.00025 0.00016 0.00014 0.00006 -0.00004 -0.00070 -0.00073 -0.00079 -0.00025 -0.00027 -0.00033 -0.00029 -0.00031 -0.00038 -0.00303 -0.00237 -0.00317 -0.00295 -0.00229 -0.00308 -0.00236 -0.00170 -0.00250 0.00087 0.00106 0.00128 0.00106 0.00125 0.00146 0.00150 0.00169 0.00190 -0.00142 -0.00124 -0.00122 -0.00155 -0.00137 -0.00135 -0.00190 -0.00172 -0.00170 -0.00070 -0.00093 -0.00124 -0.00064 -0.00088 -0.00119 -0.00060 -0.00084 -0.00114 -0.00147 -0.00157 -0.00183 -0.00157 -0.00166 -0.00192 -0.00130 -0.00139 -0.00166 0.00021 0.00012 0.00053 0.00038 0.00029 0.00070 0.00021 0.00012 0.00054 2.79271 1.87061 2.95369 2.94601 2.93463 2.10155 2.94831 2.90472 2.09137 2.96577 2.92239 2.08880 2.95359 2.08659 2.09492 2.08959 2.08975 2.92713 2.92685 2.10095 2.10089 2.09670 2.09066 2.09237 2.09001 2.09289 2.09053 2.08826 2.09318 2.09045 2.08732 1.90714 1.80414 2.04514 1.85971 2.00204 1.88362 1.86008 1.80624 1.97368 1.94639 1.93963 1.93072 1.86838 1.82381 1.95552 1.90466 1.95709 1.93877 1.88394 1.84761 1.95221 1.91351 1.95536 1.93464 1.86154 1.86393 1.93908 1.92574 1.93469 1.94150 1.86011 1.94887 1.93745 1.89128 1.91708 1.89193 1.87497 1.86116 1.92612 1.91814 1.93191 1.93243 1.89425 1.93529 1.94861 1.93757 1.87492 1.88116 1.88346 1.92692 1.93619 1.95945 1.87911 1.87735 1.88180 1.92905 1.93575 1.95088 1.88022 1.88291 1.88251 3.10829 -1.07563 1.01287 0.70299 -1.39750 2.77892 2.92355 0.82306 -1.28370 -1.28003 2.90267 0.79591 -0.52330 -2.65758 1.56436 -2.77070 1.37820 -0.68304 1.44234 -0.69195 -2.75319 1.01040 -3.12712 -1.07212 3.13083 -1.00669 1.04831 -1.06902 1.07666 3.13165 -0.61020 1.51276 -2.68501 1.51331 -2.64693 -0.56151 -2.69691 -0.57396 1.51146 3.14011 1.04458 -1.05690 1.11750 -0.97802 -3.07950 -0.99255 -3.08808 1.09363 0.28653 -1.82523 2.39884 -1.83539 2.33604 0.27692 2.33806 0.22631 -1.83281 -3.11624 -1.02616 1.07631 -1.07169 1.01839 3.12086 1.06941 -3.12369 -1.02122 0.14767 2.26222 -1.95458 2.27994 -1.88870 0.17769 -1.92606 0.18849 2.25488 1.05986 3.14155 -1.03482 -1.09737 0.98432 3.09113 -3.14119 -1.05950 1.04731 -1.03763 -3.12181 1.05984 1.12626 -0.95791 -3.05945 -3.10253 1.09649 -1.00505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000022 0.005586 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.820557e-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 R31 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 8 31 3 5 7 12 4 8 13 6 9 14 6 15 16 17 18 10 11 19 20 21 22 23 24 25 26 27 28 29 30 1.4776 0.99 1.5631 1.5589 1.553 1.1122 1.5602 1.5371 1.1067 1.5694 1.5463 1.1054 1.5628 1.1041 1.1086 1.1057 1.1059 1.5489 1.5488 1.1118 1.1117 1.1096 1.1063 1.1072 1.106 1.1075 1.1062 1.105 1.1077 1.1062 1.1045 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 8 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 9 2 2 2 6 6 15 4 4 4 5 5 17 2 2 2 10 10 11 1 1 1 3 3 20 4 4 4 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 31 5 7 12 7 12 12 4 8 13 8 13 13 6 9 14 9 14 14 6 15 16 15 16 16 5 17 18 17 18 18 10 11 19 11 19 19 3 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.2928 103.3554 117.1827 106.5465 114.7219 107.9272 106.5727 103.5054 113.0493 111.5189 111.1429 110.655 107.03 104.5004 112.052 109.0929 112.128 111.0922 107.9594 105.8741 111.8465 109.6343 112.0272 110.8449 106.6607 106.7965 111.1093 110.3148 110.8536 111.2301 106.5928 111.6502 111.0029 108.3607 109.8537 108.3978 107.4352 106.6677 110.3788 109.9069 110.6805 110.6885 108.5183 110.886 111.631 111.016 107.4243 107.7899 107.9211 110.3876 110.9363 112.2521 107.6776 107.5659 107.8393 110.5017 110.909 111.7728 107.7376 107.8836 107.8811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 31 31 31 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 2 2 2 8 8 8 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 6 6 6 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 11 11 11 19 19 19 2 2 2 10 10 10 19 19 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 3 20 21 4 8 13 4 8 13 4 8 13 6 15 16 6 15 16 6 15 16 10 11 19 10 11 19 10 11 19 6 9 14 6 9 14 6 9 14 1 20 21 1 20 21 1 20 21 5 17 18 5 17 18 5 17 18 22 23 24 22 23 24 22 23 24 4 17 18 4 17 18 4 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 178.3081 -61.3953 58.2657 40.2559 -80.0974 159.2457 167.4941 47.1408 -73.5161 -73.3576 166.2891 45.6321 -29.9921 -152.2745 89.6273 -158.7631 78.9545 -39.1437 82.6177 -39.6647 -157.7629 57.8763 -179.1812 -61.433 179.364 -57.6935 60.0547 -61.258 61.6845 179.4327 -34.9214 86.7162 -153.7944 86.7201 -151.6423 -32.1529 -154.5051 -32.8675 86.6219 180.0884 59.9858 -60.3743 64.197 -55.9055 -176.2657 -56.7336 -176.8362 62.8037 16.3669 -104.6388 137.3702 -105.2205 133.7737 15.7828 133.8754 12.8696 -105.1214 -178.4661 -58.7236 61.7377 -61.3145 58.4281 178.8893 61.3818 -178.8757 -58.4144 8.5007 129.6691 -111.918 130.6677 -108.164 10.2489 -110.3206 10.8477 129.2606 60.81 180.0877 -59.1862 -62.7849 56.4928 177.2189 -179.9027 -60.625 60.1011 -59.4643 -178.8733 60.6936 64.5083 -54.9008 -175.3338 -177.7739 62.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.791340 0.000000 2.396421 1.538750 0.000000 2.888090 2.407321 1.542725 0.000000 4.284261 1.528130 2.414264 2.465463 0.000000 3.922083 2.436655 2.446582 1.538011 1.529721 0.000000 4.379456 1.521114 2.593311 3.816914 2.541017 3.791066 0.000000 1.416797 2.579083 1.531524 2.531374 3.142373 3.227101 3.016943 0.000000 4.003248 3.179282 2.545864 1.530509 3.441757 2.529741 4.639482 3.827120 0.000000 4.593507 2.504078 3.059760 4.498731 3.882370 4.902680 1.526258 3.459808 5.065873 0.000000 5.843099 2.504204 3.918834 4.876947 2.991922 4.467703 1.526367 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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 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 1.13228 0.85953 0.94157 0.90268 1.12514 1.13277 1.21116 0.37473 0.32476 0.42866 1.17430 0.81401 0.72377 0.56475 0.87492 0.86957 0.89256 0.02827 0.00975 0.10582 1.17429 0.81399 0.72371 0.58940 0.86876 0.87437 0.89666 0.04890 -0.00328 0.13391 1.17430 0.81406 0.72497 0.55880 0.90590 0.86393 0.86199 0.10758 0.03892 0.00774 1.17425 0.81416 0.72374 0.61290 0.87596 0.91021 0.89659 0.11004 0.25609 0.18943 1.17426 0.81415 0.72288 0.61781 0.86672 0.90196 0.90920 0.10815 0.18242 0.19989 1.17428 0.81408 0.72556 0.54430 0.87299 0.87430 0.89141 0.04490 0.04035 0.09804 1.17432 0.81416 0.74315 0.63461 0.78250 0.89696 0.94162 0.09331 0.17532 0.21902 1.17424 0.81425 0.72765 0.69326 0.91730 0.91442 0.88800 0.24566 0.23695 0.17501 1.17422 0.81426 0.72557 0.69004 0.92167 0.90779 0.89581 0.22556 0.21399 0.18042 1.17422 0.81425 0.72499 0.69824 0.89700 0.90314 0.92357 0.18200 0.18379 0.25462 0.52229 0.24027 0.52162 0.22727 0.52055 0.23160 0.52171 0.24631 0.52156 0.25562 0.52139 0.26094 0.52034 0.25796 0.52444 0.25902 0.52611 0.26684 0.52775 0.26318 0.51623 0.26543 0.51770 0.26557 0.51612 0.26151 0.51488 0.27220 0.51593 0.27260 0.51901 0.24942 0.51517 0.27412 0.51576 0.27230 0.51785 0.24553 0.50053 0.15760 -1.0892 -0.4756 -1.3544 1.8019 -74.8779 -67.3630 -68.4616 1.0533 -2.2628 5.0267 -4.6437 2.8711 1.7726 1.0533 -2.2628 5.0267 6.5969 -21.9471 -8.5132 7.4614 0.7815 -5.9664 7.4616 -9.1487 -15.2479 5.7914 -1522.4566 -732.2865 -409.5871 10.1018 -8.2133 -44.9815 51.0440 -13.9437 7.1204 -383.3049 -316.9591 -188.4984 16.5450 -27.4509 -25.6991 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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842454 0.000000 2.418470 1.563112 0.000000 2.949072 2.452866 1.560179 0.000000 4.377869 1.558920 2.449346 2.514533 0.000000 3.999980 2.491091 2.474503 1.569355 1.562848 0.000000 4.469651 1.553009 2.659527 3.905816 2.620511 3.892407 0.000000 1.477606 2.586028 1.537135 2.554798 3.152627 3.225286 3.084318 0.000000 4.061095 3.223887 2.576189 1.546302 3.491917 2.584974 4.705516 3.871641 0.000000 4.676464 2.566296 3.151882 4.599274 3.982858 5.021882 1.548904 3.570159 5.138532 0.000000 5.961126 2.556306 4.001152 4.980590 3.086305 4.588781 1.548773 4.536536 5.623499 2.535198 0.000000 4.570780 1.112226 2.161160 2.747404 2.175932 2.897220 2.152729 3.496594 2.946320 2.773968 2.765342 0.000000 2.588755 2.221959 1.106675 2.208389 3.421386 3.422438 3.055442 2.141012 2.653250 2.991230 4.433961 2.426202 0.000000 2.469447 3.388149 2.187297 1.105384 3.360291 2.221106 4.713092 2.596587 2.160324 5.337977 5.899201 3.808332 2.716967 0.000000 5.464717 2.220434 3.399321 3.349043 1.104119 2.226188 3.057274 4.231770 3.997132 4.436059 2.972507 2.417937 4.251348 4.270070 0.000000 4.405214 2.195622 2.939076 3.197493 1.108636 2.214642 2.730696 3.096242 4.418175 4.209319 3.167942 3.070155 3.983970 3.808416 1.774836 0.000000 4.021320 3.312400 3.113542 2.221539 2.212526 1.105671 4.537578 3.384443 3.415058 5.739742 5.254973 3.909461 4.128836 2.376626 2.897244 2.359066 0.000000 4.964959 3.189933 3.340101 2.211541 2.217468 1.105880 4.632225 4.282798 2.588109 5.738823 5.097759 3.257159 4.136372 2.867897 2.384481 3.007831 1.773086 0.000000 4.193220 2.176169 2.914430 4.178807 2.855848 4.082748 1.111802 2.760696 5.255963 2.173068 2.160248 3.070823 3.469168 4.794706 3.462779 2.533919 4.474000 4.975501 0.000000 2.136201 2.848584 2.192206 2.777596 2.854077 2.925949 3.352761 1.111742 4.282227 4.210005 4.601405 3.882362 3.078838 2.752717 3.935440 2.487229 2.776264 4.030658 2.816601 0.000000 2.128590 2.850871 2.190658 3.524043 3.681425 4.118373 2.760043 1.109555 4.715849 2.972392 4.249682 3.764513 2.504045 3.677544 4.677134 3.499623 4.332845 5.168091 2.270194 1.802954 0.000000 4.768863 4.124880 3.539876 2.198800 4.053638 2.854738 5.656462 4.700099 1.106309 6.204310 6.467840 3.851996 3.723844 2.517611 4.438653 4.960319 3.509955 2.512587 6.164899 4.947887 5.637824 0.000000 4.785255 2.965519 2.838597 2.208875 3.348122 2.843578 4.377753 4.323185 1.107187 4.786963 5.069038 2.337727 2.859242 3.097962 3.599880 4.401949 3.863526 2.678025 5.119170 4.745751 5.009959 1.784197 0.000000 3.927283 3.786239 2.852609 2.200180 4.363173 3.549912 5.118865 4.037972 1.105953 5.243745 6.183660 3.491811 2.514377 2.499984 4.950868 5.228213 4.296763 3.677093 5.668986 4.667803 4.798320 1.787370 1.789572 0.000000 5.278738 2.826328 3.492251 4.766977 4.290737 5.251131 2.195651 4.275165 4.970934 1.107510 2.805651 2.575953 3.141110 5.611249 4.574393 4.752378 6.117052 5.794386 3.099223 4.973241 3.856689 6.028374 4.435226 5.028184 0.000000 5.456089 3.531240 4.173068 5.648343 4.811461 5.976729 2.201654 4.350497 6.242593 1.106200 2.762165 3.781214 4.036532 6.348826 5.190521 4.868482 6.625961 6.715467 2.525569 4.908025 3.556385 7.304213 5.873862 6.338344 1.787262 0.000000 3.895075 2.840832 2.830942 4.359582 4.305248 5.073070 2.217309 3.035165 4.939215 1.105020 3.515811 3.164398 2.446110 4.920749 4.965491 4.514947 5.718374 5.878469 2.541180 3.879948 2.365995 6.031677 4.793883 4.859846 1.785036 1.787090 0.000000 6.475676 2.804768 4.290101 5.132114 3.420795 4.801427 2.197128 5.130495 5.471546 2.821879 1.107690 2.553522 4.573542 6.150218 3.088483 3.806504 5.626177 5.111715 3.090829 5.310071 4.941631 6.289709 4.732503 6.021550 2.639193 3.156235 3.847563 0.000000 6.590780 3.523673 4.844197 5.963223 4.110988 5.625442 2.201160 5.176062 6.641839 2.749146 1.106158 3.767497 5.187565 6.829043 4.024168 4.020595 6.222817 6.183166 2.524810 5.257546 4.678395 7.525724 6.097914 7.126127 3.113084 2.512767 3.771334 1.788056 0.000000 6.226779 2.832655 4.308959 5.042683 2.757271 4.314464 2.210807 4.765748 5.799288 3.510829 1.104506 3.168938 4.958944 5.933568 2.441408 2.655585 4.849021 4.762442 2.502630 4.575298 4.632522 6.512008 5.293565 6.513163 3.838953 3.769765 4.387532 1.788384 1.787116 0.000000 0.989979 4.592472 3.291615 3.848385 5.041658 4.732591 5.018014 2.032235 5.027326 5.213855 6.499301 5.415127 3.496655 3.284212 6.143974 4.877515 4.580765 5.739902 4.547699 2.414715 2.387309 5.684557 5.761281 4.895977 5.937502 5.854543 4.399214 7.125555 7.026233 6.730507 0.000000 1.2988116 0.7957862 0.6328642 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 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= 5505 LenP2D= 19043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.45D-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 -467.277588084396 -467.367425130462 -0.089837046066 -467.617535082624 -0.250109952162 -467.620442745017 -0.002907662393 -467.623057298335 -0.002614553318 -467.623131109331 -0.000073810996 -467.623136846141 -0.000005736810 -467.623736198413 -0.000599352272 -467.623737058619 -0.000000860206 -467.623737050568 0.000000008051 -467.623737100226 -0.000000049658 -467.623737100792 -0.000000000566 -467.623737100871 -0.000000000079 -467.623737100871 0.000000000001 -467.623737101 14 4.658885627738e+02 -2.480579945202e+03 8.507057416504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943087. IVT= 88212 IEndB= 88212 NGot= 2818572288 MDV= 2754350602 LenX= 2754350602 LenY= 2754327661 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. -4.28527956e-01 -1.87122662e-01 -5.32852847e-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 0.032358261 -0.008240926 0.014748231 -0.001400436 -0.004026862 -0.007173180 0.007207785 -0.003699893 -0.000796960 0.008791411 0.003648567 0.004749723 -0.001782118 0.010291143 -0.004178357 0.005919681 0.004787146 -0.010561122 -0.004807518 -0.000592501 0.006505422 -0.018040424 0.011633669 0.000071908 0.002620281 -0.001940533 0.002192078 -0.006631055 -0.004757505 0.001785557 -0.006690034 0.000324405 -0.002799833 -0.001662519 0.001530946 0.006747021 0.000275617 -0.004939826 0.004243759 0.002450772 -0.007721801 -0.000943670 -0.005134675 0.003986938 -0.001138083 -0.005341425 -0.003425060 -0.004879062 0.004752367 0.001488642 -0.005428690 0.003735494 0.004803665 0.002820095 0.003599045 -0.003839121 -0.007707637 -0.006349127 0.009630558 -0.009661253 -0.014970536 -0.002034310 0.001627951 0.004966227 0.004907509 -0.000077019 -0.006049300 0.004067570 0.003245004 0.002304714 -0.004395979 0.005718012 -0.000245433 0.003711696 0.006346578 -0.006892861 -0.003475553 -0.000049952 0.005894955 -0.004690419 0.001077163 -0.000163252 0.004491985 0.006043223 -0.006928951 -0.002826168 -0.000202774 0.001573539 0.004603809 -0.004486577 0.006639511 -0.013301792 -0.007837558 0.032358261 0.006746895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.634296024881 -467.634318462020 -0.000022437139 -467.634318289399 0.000000172621 -467.634318582801 -0.000000293402 -467.634318586932 -0.000000004130 -467.634318588073 -0.000000001142 -467.634318588081 -0.000000000008 -467.634318588093 -0.000000000012 -467.634318588 8 4.650705632763e+02 -2.457195259497e+03 8.395476611807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943087. IVT= 88212 IEndB= 88212 NGot= 2818572288 MDV= 2754350602 LenX= 2754350602 LenY= 2754327661 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 -18.752239 -9.934293 -9.896939 -9.889817 -9.886161 -9.882900 -9.880592 -9.878072 -9.876717 -9.876449 -9.869995 -0.916264 -0.759801 -0.708202 -0.655205 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1.596211 1.131249 2.015775 1.809864 1.615614 1.421737 1.887825 2.081091 2.545108 2.484521 2.297978 2.293825 2.217132 2.416425 1.984069 2.123643 2.087900 2.028596 1.753265 1.948861 1.844348 2.166402 2.279541 2.033422 2.154278 2.210250 2.556125 3.106357 3.245582 3.053340 2.916020 2.927524 3.030848 3.068782 3.086721 2.852009 2.657754 2.622811 2.983061 2.816363 2.713469 2.712671 2.587629 2.637262 2.630483 2.684938 2.667649 2.774775 2.750491 2.653431 2.708585 2.777125 2.780665 2.911635 2.831105 3.017450 3.020551 4.721889 57.419723 57.405580 57.403535 57.406126 57.398430 57.400921 57.384861 57.386113 57.387026 57.381155 105.850476 4.650705632763D+02 PT717.400S 2017-07-20T10:45:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 -0.433261 -0.057719 -0.120704 -0.058180 -0.563373 -0.497455 -0.080220 -0.474977 -0.786752 -0.749331 -0.755819 0.237449 0.251107 0.247856 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75224 -9.93429 -9.89694 -9.88982 -9.88616 -9.88290 -9.88059 -9.87807 -9.87672 -9.87645 -9.86999 -0.91626 -0.75980 -0.70820 -0.65520 -0.64849 -0.60636 -0.59624 -0.55814 -0.52062 -0.48538 -0.46708 -0.45419 -0.41663 -0.40794 -0.39549 -0.37006 -0.36633 -0.36096 -0.35176 -0.34007 -0.33070 -0.32697 -0.31855 -0.30050 -0.29096 -0.28291 -0.26976 -0.26708 -0.26164 -0.25916 -0.25488 -0.24930 -0.21040 0.04119 0.07380 0.08764 0.09318 0.10174 0.10426 0.11953 0.12625 0.13018 0.13609 0.13994 0.14627 0.15376 0.15825 0.16175 0.17397 0.17764 0.18247 0.19155 0.19541 0.19840 0.20517 0.21080 0.21758 0.22550 0.23823 0.23918 0.24775 0.25469 0.26476 0.28146 0.29063 0.30320 0.30894 0.31499 0.32754 0.33630 0.34302 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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 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 1.13237 0.85948 0.94463 0.92110 1.12153 1.10810 1.20124 0.39910 0.32349 0.44548 1.17438 0.81404 0.72179 0.58858 0.85947 0.85772 0.88355 0.02303 0.01803 0.09649 1.17434 0.81400 0.72349 0.59472 0.85723 0.86915 0.88911 0.05047 0.00695 0.13637 1.17436 0.81408 0.72385 0.57970 0.89647 0.85620 0.85061 0.10751 0.04485 0.01010 1.17431 0.81419 0.72226 0.63789 0.86174 0.90119 0.88681 0.11691 0.24023 0.18511 1.17433 0.81419 0.72185 0.64083 0.85193 0.89371 0.89996 0.11327 0.17449 0.19269 1.17435 0.81411 0.72335 0.56970 0.85804 0.86327 0.88209 0.04689 0.04963 0.10285 1.17442 0.81417 0.74032 0.65584 0.77727 0.87019 0.92886 0.11165 0.16509 0.20523 1.17427 0.81429 0.72585 0.70399 0.91138 0.90794 0.88022 0.24322 0.23790 0.17471 1.17426 0.81430 0.72406 0.70087 0.91494 0.89988 0.88624 0.22512 0.20919 0.17909 1.17426 0.81428 0.72358 0.70785 0.88839 0.89497 0.91689 0.18190 0.18614 0.24726 0.51705 0.27281 0.51696 0.23775 0.51581 0.24297 0.51736 0.25806 0.51596 0.27277 0.51658 0.26905 0.51572 0.27229 0.51803 0.28402 0.51724 0.27717 0.51872 0.27425 0.51162 0.27355 0.51240 0.27416 0.51136 0.26797 0.50999 0.28146 0.51122 0.27952 0.51360 0.25912 0.51018 0.28391 0.51128 0.27921 0.51370 0.25456 0.49130 0.16966 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 -0.456509 -0.037092 -0.115838 -0.057730 -0.540653 -0.477266 -0.084280 -0.443048 -0.773757 -0.727949 -0.735528 0.210137 0.245292 0.241218 0.224580 0.211266 0.214375 0.211990 0.197947 0.205587 0.207030 0.214832 0.213439 0.220666 0.208554 0.209257 0.227276 0.205912 0.209515 0.231737 0.339041 0.00000 -4.21921921e-01 -1.57830508e-01 -5.16913507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0724 -0.4012 -1.3139 1.7428 -74.3196 -67.6066 -68.8157 0.9571 -2.3435 4.8982 -4.0723 2.6407 1.4316 0.9571 -2.3435 4.8982 5.6768 -22.3949 -6.8865 8.6562 -0.3835 -5.5834 7.3320 -8.3246 -15.1023 6.3279 -1575.7074 -745.6231 -426.5187 7.7641 -4.7095 -51.3987 54.7915 -7.9960 8.3856 -389.8043 -328.7782 -196.4375 18.3262 -26.8740 -24.8111 0 -467.6343186 5.49E-9 4.349E-5 -3.0276604,1.9632837,1.0643768,0.7115691,-1.7423566,3.6416986 C01 [X(C10H20O1)] -0.4219219 -0.1578305 -0.5169135 @ 0.000068843 0.000039618 -0.000097849 0.000090048 0.000050291 0.000091896 -0.000067415 -0.000093489 -0.000058316 -0.000006609 -0.000138696 -0.000070117 -0.000119359 -0.000001898 -0.000038107 0.000039884 0.000026259 0.000103655 0.000038284 -0.000003743 -0.000043725 -0.000017026 -0.000016885 0.000027398 -0.000015433 0.000014666 0.000044470 0.000016487 0.000082956 -0.000010827 0.000068150 -0.000024594 0.000095553 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GINC-KIMIK2105 CBGUSER 000147021 EM64L-G09RevD.01 20-Jul-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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23641.inp" -scrdir="/scratch/" chk=000147021-Freq.chk nprocshared=8 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 000147021 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| 0.000227 0.000059 0.067416 0.016942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.666063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.9427374591 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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.842454 0.000000 2.418470 1.563113 0.000000 2.949071 2.452867 1.560180 0.000000 4.377869 1.558919 2.449346 2.514534 0.000000 3.999980 2.491091 2.474503 1.569355 1.562848 0.000000 4.469651 1.553009 2.659528 3.905816 2.620511 3.892407 0.000000 1.477606 2.586027 1.537135 2.554797 3.152627 3.225286 3.084318 0.000000 4.061095 3.223888 2.576189 1.546302 3.491916 2.584973 4.705515 3.871641 0.000000 4.676464 2.566296 3.151882 4.599274 3.982858 5.021882 1.548904 3.570159 5.138532 0.000000 5.961126 2.556305 4.001151 4.980590 3.086305 4.588781 1.548772 4.536536 5.623499 2.535198 0.000000 4.570780 1.112226 2.161160 2.747404 2.175931 2.897220 2.152728 3.496594 2.946320 2.773969 2.765342 0.000000 2.588755 2.221959 1.106674 2.208389 3.421386 3.422437 3.055441 2.141012 2.653250 2.991230 4.433960 2.426202 0.000000 2.469447 3.388149 2.187297 1.105383 3.360291 2.221105 4.713092 2.596587 2.160323 5.337977 5.899201 3.808331 2.716966 0.000000 5.464717 2.220434 3.399322 3.349043 1.104119 2.226187 3.057274 4.231770 3.997131 4.436060 2.972508 2.417937 4.251347 4.270069 0.000000 4.405214 2.195622 2.939076 3.197493 1.108636 2.214642 2.730697 3.096241 4.418174 4.209319 3.167942 3.070155 3.983970 3.808415 1.774836 0.000000 4.021320 3.312400 3.113542 2.221538 2.212527 1.105671 4.537578 3.384443 3.415057 5.739741 5.254973 3.909461 4.128835 2.376625 2.897243 2.359066 0.000000 4.964960 3.189933 3.340102 2.211541 2.217468 1.105880 4.632225 4.282798 2.588109 5.738823 5.097759 3.257159 4.136372 2.867897 2.384481 3.007831 1.773085 0.000000 4.193220 2.176169 2.914430 4.178807 2.855847 4.082748 1.111802 2.760696 5.255962 2.173068 2.160248 3.070822 3.469167 4.794706 3.462779 2.533919 4.473999 4.975501 0.000000 2.136201 2.848583 2.192206 2.777596 2.854077 2.925948 3.352762 1.111742 4.282227 4.210004 4.601405 3.882361 3.078838 2.752717 3.935440 2.487228 2.776264 4.030658 2.816600 0.000000 2.128590 2.850871 2.190658 3.524043 3.681425 4.118373 2.760043 1.109555 4.715849 2.972392 4.249681 3.764513 2.504044 3.677545 4.677134 3.499623 4.332846 5.168091 2.270194 1.802954 0.000000 4.768863 4.124880 3.539876 2.198800 4.053638 2.854738 5.656462 4.700098 1.106309 6.204310 6.467840 3.851996 3.723844 2.517611 4.438653 4.960318 3.509954 2.512587 6.164898 4.947887 5.637824 0.000000 4.785255 2.965520 2.838598 2.208876 3.348122 2.843579 4.377753 4.323185 1.107187 4.786964 5.069038 2.337728 2.859243 3.097962 3.599880 4.401950 3.863526 2.678026 5.119171 4.745751 5.009960 1.784197 0.000000 3.927283 3.786240 2.852609 2.200180 4.363173 3.549912 5.118866 4.037973 1.105953 5.243746 6.183660 3.491811 2.514378 2.499984 4.950868 5.228213 4.296763 3.677093 5.668986 4.667804 4.798320 1.787370 1.789571 0.000000 5.278738 2.826327 3.492250 4.766977 4.290736 5.251131 2.195651 4.275164 4.970933 1.107510 2.805650 2.575952 3.141110 5.611249 4.574393 4.752378 6.117051 5.794386 3.099223 4.973241 3.856689 6.028374 4.435226 5.028184 0.000000 5.456089 3.531240 4.173067 5.648343 4.811460 5.976728 2.201653 4.350496 6.242592 1.106200 2.762164 3.781214 4.036531 6.348825 5.190521 4.868482 6.625960 6.715466 2.525569 4.908024 3.556384 7.304212 5.873862 6.338344 1.787262 0.000000 3.895074 2.840832 2.830941 4.359582 4.305247 5.073070 2.217308 3.035165 4.939214 1.105019 3.515810 3.164397 2.446110 4.920749 4.965491 4.514946 5.718374 5.878469 2.541180 3.879948 2.365995 6.031677 4.793883 4.859846 1.785036 1.787090 0.000000 6.475676 2.804768 4.290101 5.132114 3.420795 4.801427 2.197128 5.130495 5.471546 2.821880 1.107690 2.553523 4.573542 6.150218 3.088483 3.806505 5.626177 5.111715 3.090829 5.310071 4.941631 6.289709 4.732504 6.021550 2.639193 3.156235 3.847563 0.000000 6.590780 3.523673 4.844197 5.963224 4.110988 5.625443 2.201160 5.176062 6.641839 2.749146 1.106159 3.767497 5.187565 6.829043 4.024169 4.020595 6.222818 6.183166 2.524810 5.257546 4.678395 7.525724 6.097915 7.126127 3.113084 2.512766 3.771334 1.788057 0.000000 6.226779 2.832654 4.308958 5.042683 2.757270 4.314464 2.210806 4.765747 5.799287 3.510829 1.104506 3.168938 4.958943 5.933567 2.441409 2.655586 4.849021 4.762442 2.502630 4.575297 4.632522 6.512007 5.293565 6.513163 3.838952 3.769765 4.387531 1.788383 1.787116 0.000000 0.989978 4.592472 3.291614 3.848384 5.041657 4.732590 5.018014 2.032235 5.027326 5.213855 6.499301 5.415126 3.496655 3.284212 6.143974 4.877514 4.580765 5.739902 4.547698 2.414715 2.387309 5.684556 5.761281 4.895978 5.937501 5.854542 4.399214 7.125555 7.026233 6.730507 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:10,11,9,6,5,8,7,4,2,3,1/E:(1,2)/rA:31OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s2;s1s3;s4;s7;s7;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2988117 0.7957862 0.6328642 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= 5505 LenP2D= 19043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.45D-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= 148 148 148 148 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.316450486686 -467.397457008139 -0.081006521453 -467.626568953931 -0.229111945792 -467.630292315035 -0.003723361105 -467.633560629209 -0.003268314174 -467.633655137805 -0.000094508596 -467.633660747654 -0.000005609849 -467.634285607240 -0.000624859585 -467.634286522066 -0.000000914826 -467.634286511877 0.000000010189 -467.634286573013 -0.000000061136 -467.634286573744 -0.000000000731 -467.634286574007 -0.000000000263 -467.634286574014 -0.000000000007 -467.634286574016 -0.000000000003 -467.634286574 15 4.650707511622e+02 -2.457195557759e+03 8.395477825633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943343. IVT= 88468 IEndB= 88468 NGot= 2818572288 MDV= 2754350346 LenX= 2754350346 LenY= 2754327405 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= 2818571824 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= 9.24D+01 1.67D+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= 5.54D+00 3.62D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 1.14D-02 1.17D-02. 93 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 1.52D-06 1.03D-04. 34 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 8.22D-11 1.17D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 4.13D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 409 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.887 0.446 107.814 -0.766 0.217 98.136 171.183 -2.895 167.999 -1.007 -2.444 163.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.300S 2017-07-20T10:47:42.000+02:00 -18.75224 -9.93429 -9.89694 -9.88981 -9.88615 -9.88290 -9.88059 -9.87807 -9.87671 -9.87645 -9.86999 -0.91626 -0.75980 -0.70820 -0.65520 -0.64849 -0.60637 -0.59624 -0.55813 -0.52062 -0.48538 -0.46707 -0.45419 -0.41662 -0.40794 -0.39549 -0.37006 -0.36633 -0.36096 -0.35176 -0.34007 -0.33070 -0.32697 -0.31854 -0.30050 -0.29096 -0.28290 -0.26976 -0.26708 -0.26164 -0.25916 -0.25488 -0.24930 -0.21040 0.04120 0.07380 0.08764 0.09318 0.10174 0.10427 0.11953 0.12625 0.13018 0.13610 0.13994 0.14627 0.15376 0.15825 0.16175 0.17397 0.17764 0.18248 0.19155 0.19541 0.19840 0.20517 0.21080 0.21758 0.22550 0.23823 0.23918 0.24775 0.25469 0.26476 0.28146 0.29063 0.30320 0.30894 0.31499 0.32754 0.33631 0.34302 0.34922 0.35909 0.37085 0.37697 0.39059 0.41305 0.42564 0.43441 0.43971 0.45210 0.47977 0.49164 0.49809 0.50100 0.51673 0.52108 0.56088 0.56390 0.57313 0.63140 0.65239 0.66119 0.72401 0.73373 0.76272 0.81962 0.87737 0.88573 0.90221 0.94274 0.94952 0.96457 0.99513 1.01394 1.03465 1.05028 1.05746 1.07994 1.09655 1.10359 1.11411 1.13391 1.13831 1.15461 1.16803 1.17397 1.20153 1.22981 1.23691 1.25222 1.27335 1.32367 1.34295 1.37821 1.48984 1.55045 1.68628 22.45607 22.55382 22.58987 22.61422 22.65651 22.66828 22.68965 22.69166 22.71228 22.72856 41.50016 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 -0.456511 -0.037183 -0.115573 -0.057731 -0.540674 -0.477355 -0.084181 -0.443094 -0.773775 -0.727961 -0.735552 0.210157 0.245245 0.241203 0.224584 0.211271 0.214397 0.212010 0.197932 0.205572 0.207017 0.214829 0.213440 0.220667 0.208550 0.209249 0.227271 0.205905 0.209511 0.231736 0.339041 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 -0.117469 0.172974 0.129672 0.183472 -0.104819 -0.050948 0.113751 -0.030504 -0.124838 -0.082891 -0.088400 0.00000 4.15764146e-01 1.71933838e-01 -5.17486930e-01 1.18887422e+02 4.45966445e-01 1.07814260e+02 -7.65686783e-01 2.17057861e-01 9.81357159e+01 -9.6779 -0.0008 -0.0007 -0.0006 7.0263 11.1495 31.3976 68.7909 98.8798 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 28.2854 68.6297 98.7901 117.4799 152.7016 186.7157 206.8710 215.2778 233.7374 242.1037 279.8463 294.7944 333.7974 360.3532 368.3052 433.8793 482.0441 489.0093 622.4002 676.6745 765.7734 809.4654 828.7517 870.9282 885.6410 911.6812 938.3252 952.5778 971.6087 975.3615 992.1528 997.2795 1018.6690 1043.2475 1059.1893 1098.7607 1129.1914 1139.9758 1156.4985 1170.7937 1180.7060 1188.8042 1220.2467 1224.9449 1230.9166 1258.7392 1288.3217 1289.8436 1296.8291 1310.8152 1313.0126 1324.5161 1344.7537 1360.5740 1374.8975 1384.8491 1394.6056 1404.1343 1466.4961 1468.2062 1470.9011 1474.5783 1476.5823 1478.2965 1482.9606 1487.5423 1490.7551 2934.5764 2939.8165 2955.8870 2966.2039 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