Gaussian 09 GINC-KIMIK2020 CBGUSER 000230950 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5416.inp" -scrdir="/scratch/" chk=000230950.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230950 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 17 17 17 5 6 6 7 8 16 16 7 8 18 9 19 20 21 22 23 10 11 13 24 14 25 13 14 15 26 27 28 29 30 17 31 32 33 1.447 1.444 1.4383 1.4508 1.4523 1.3837 1.2067 1.5417 1.5347 1.1127 1.5087 1.1075 1.1013 1.1024 1.1076 1.1043 1.3994 1.4018 1.3964 1.0924 1.3942 1.0916 1.4036 1.4063 1.4938 1.0879 1.0879 1.1002 1.0977 1.0993 1.4871 1.1017 1.1022 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 1 1 1 7 7 8 1 1 1 2 2 9 2 2 2 5 5 20 3 3 3 5 5 22 6 6 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 28 28 29 3 3 4 16 16 16 31 31 32 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 7 16 7 8 18 8 18 18 2 9 19 9 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 11 11 13 24 24 14 25 25 14 15 15 12 26 26 12 27 27 28 29 30 29 30 30 4 17 17 31 32 33 32 33 33 108.6761 108.762 118.1466 104.5447 107.4428 104.4364 113.7019 114.1056 111.6643 104.9363 111.4354 106.4454 112.0081 106.831 114.5529 105.1709 104.5779 107.6596 114.0457 113.7454 110.8393 110.0978 102.1643 109.7387 112.7999 111.3682 110.2876 120.3633 119.6756 119.9431 120.0931 119.4148 120.4915 120.0551 119.5267 120.4172 119.5152 120.7038 119.7806 120.1861 119.6857 120.1282 120.2072 119.8778 119.9148 111.0002 112.8538 111.5376 106.9968 107.1372 107.0063 121.6493 108.6041 129.7451 110.8809 112.6051 110.6283 107.934 106.9722 107.5879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 6 6 6 16 16 16 8 8 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 18 18 18 1 1 2 2 19 19 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 14 14 15 15 13 13 15 15 13 13 13 14 14 14 3 3 3 4 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 7 8 18 2 9 19 1 9 19 5 20 21 5 22 23 4 17 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 13 24 13 24 14 25 14 25 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 28 29 30 28 29 30 31 32 33 31 32 33 19.157 -101.9624 139.3218 -28.5197 92.9061 -141.5488 26.5908 -94.4589 139.347 -14.7398 -135.1867 106.8727 74.5924 -165.3419 -48.3295 -3.3127 177.0872 -2.6882 111.3 -120.2476 114.1907 -131.8211 -3.3687 -116.1572 -2.1691 126.2833 172.7531 59.3493 -65.2862 57.5754 -55.8284 179.5361 -73.2935 173.3027 48.6672 -141.6446 39.8979 -24.4283 157.1141 97.4425 -81.015 -178.3384 1.9291 0.115 -179.6175 178.3978 -1.9814 -0.0663 179.5545 -0.0227 179.8853 179.7069 -0.3852 -0.0745 -179.9003 -179.6919 0.4823 -0.1172 179.9752 179.6616 -0.246 0.1659 179.9916 -179.6149 0.2108 -113.9135 6.1909 126.6921 65.8647 -174.031 -53.5297 122.972 1.9192 -118.51 -56.5852 -177.638 61.9328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8108 LenP2D= 26569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00129 0.00286 0.00390 0.00663 0.00802 0.01452 0.01530 0.01590 0.02035 0.02079 0.02092 0.02106 0.02111 0.02125 0.02136 0.02204 0.03868 0.04412 0.04863 0.04983 0.05279 0.05341 0.05752 0.06306 0.06328 0.07164 0.07253 0.07516 0.07591 0.08798 0.09569 0.10891 0.11145 0.11298 0.12617 0.13658 0.15738 0.15817 0.15962 0.15998 0.16001 0.16004 0.16007 0.16016 0.16153 0.16467 0.16715 0.20003 0.20783 0.21421 0.22005 0.22450 0.22945 0.23994 0.24467 0.24954 0.26432 0.27291 0.28779 0.29933 0.30988 0.31799 0.32313 0.32865 0.32930 0.32987 0.33166 0.33403 0.33441 0.33510 0.33611 0.33680 0.33752 0.33830 0.33958 0.34108 0.34563 0.34652 0.35051 0.35058 0.35470 0.36187 0.37163 0.40902 0.41529 0.41761 0.45035 0.45441 0.45528 0.47176 0.51333 0.93467 RFO step: Lambda=-2.66187963D-08. 1 2 3 0.00638326 0.00007577 0.00000001 0.00007358 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.81912 2.79783 2.76530 2.80029 2.82075 2.65814 2.36222 2.94405 2.90311 2.08520 2.88857 2.08486 2.07691 2.09216 2.08082 2.08414 2.67372 2.67756 2.67024 2.07013 2.66588 2.07049 2.67932 2.68407 2.87056 2.07266 2.07345 2.09173 2.08549 2.08926 2.85817 2.07780 2.08304 2.08794 1.86207 1.82036 2.03393 1.82952 1.89605 1.86165 1.98552 1.96138 1.92216 1.83791 1.95598 1.86360 1.96791 1.86407 1.96573 1.82158 1.86326 1.92781 1.98551 1.93859 1.92290 1.91233 1.82882 1.91258 1.94000 1.92843 1.93909 2.10046 2.10424 2.07749 2.09976 2.07819 2.10518 2.10044 2.08018 2.10251 2.05926 2.11566 2.10823 2.11503 2.08537 2.08278 2.11435 2.08565 2.08319 1.93961 1.94653 1.94517 1.87734 1.86818 1.88349 2.14758 1.92291 2.21251 1.91510 1.93179 1.91280 1.92689 1.90264 1.87398 0.13475 -1.99362 2.21801 -0.50347 1.64209 -2.48092 0.68027 -1.45763 2.65739 -0.58231 -2.69005 1.50253 1.57092 -2.62947 -0.54763 -0.01752 3.10497 0.27289 2.29702 -1.80464 2.34170 -1.91735 0.26417 -1.74215 0.28198 2.46350 3.10397 1.09097 -1.07024 1.07369 -0.93931 -3.10052 -1.14619 3.12401 0.96279 -2.59818 0.59182 -0.52799 2.66201 1.58317 -1.51002 -3.10435 0.04925 -0.01043 -3.14001 3.10138 -0.05125 0.00756 3.13812 0.00914 -3.13265 3.13854 -0.00326 -0.00330 3.13689 -3.13372 0.00648 -0.00467 3.13712 3.12772 -0.01367 0.00177 -3.13843 -3.13067 0.01232 -1.92543 0.16925 2.27557 1.20670 -2.98180 -0.87547 2.92950 0.79864 -1.26502 -0.23208 -2.36294 1.85659 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00015 -0.00030 0.00019 -0.00002 0.00004 -0.00004 -0.00004 -0.00005 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00016 0.00031 -0.00021 0.00007 -0.00007 0.00008 -0.00006 -0.00005 -0.00010 0.00007 0.00005 0.00006 0.00007 0.00008 0.00018 -0.00013 -0.00012 -0.00006 0.00003 0.00006 -0.00006 0.00000 -0.00002 0.00000 -0.00019 -0.00001 -0.00006 0.00003 0.00017 0.00004 -0.00010 0.00012 -0.00002 0.00000 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00006 -0.00036 0.00033 -0.00003 -0.00071 0.00076 -0.00085 0.00160 -0.00071 -0.00028 -0.00031 -0.00030 0.00023 0.00016 0.00026 -0.00007 -0.00013 0.00011 -0.00009 -0.00013 -0.00013 0.00121 0.00114 0.00116 0.00074 0.00169 0.00027 0.00036 0.00034 0.00022 0.00030 0.00028 0.00040 0.00049 0.00046 -0.00008 0.00003 -0.00017 -0.00002 0.00009 -0.00011 -0.00019 -0.00009 -0.00029 -0.00128 -0.00127 -0.00123 -0.00122 -0.00153 -0.00153 0.00006 0.00016 0.00006 0.00016 -0.00003 0.00009 -0.00002 0.00010 -0.00004 -0.00004 -0.00014 -0.00014 -0.00005 -0.00002 -0.00017 -0.00014 -0.00003 -0.00003 -0.00012 -0.00012 0.00007 0.00004 0.00016 0.00013 0.00183 0.00177 0.00182 0.00173 0.00167 0.00173 0.02063 0.02220 0.02303 0.02162 0.02318 0.02401 -0.00009 0.00005 0.00001 -0.00003 -0.00007 0.00007 0.00000 0.00007 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00005 0.00000 0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00005 -0.00005 0.00003 -0.00010 0.00006 0.00003 0.00002 0.00004 -0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00019 -0.00004 0.00004 0.00000 -0.00015 -0.00004 0.00008 -0.00008 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00007 -0.00014 0.00002 -0.00003 0.00010 -0.00001 0.00058 0.00058 0.00060 -0.00037 -0.00032 -0.00034 0.00001 -0.00003 -0.00011 0.00034 0.00037 0.00039 -0.00140 -0.00133 -0.00137 -0.00021 0.00004 -0.00057 -0.00061 -0.00066 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0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00005 0.00003 -0.00038 0.00036 0.00004 -0.00086 0.00078 -0.00089 0.00169 -0.00072 0.00029 0.00026 0.00030 -0.00015 -0.00016 -0.00008 -0.00006 -0.00016 0.00000 0.00025 0.00024 0.00026 -0.00020 -0.00019 -0.00022 0.00054 0.00173 -0.00029 -0.00025 -0.00033 -0.00028 -0.00024 -0.00031 -0.00020 -0.00015 -0.00023 0.00007 0.00011 0.00007 0.00008 0.00012 0.00008 -0.00003 0.00001 -0.00003 -0.00052 -0.00051 -0.00048 -0.00046 -0.00068 -0.00067 -0.00001 0.00007 -0.00002 0.00006 0.00005 0.00003 0.00006 0.00004 0.00000 0.00003 -0.00008 -0.00005 -0.00009 -0.00007 -0.00006 -0.00005 -0.00002 -0.00005 -0.00016 -0.00019 0.00006 0.00005 0.00020 0.00019 0.00295 0.00286 0.00294 0.00281 0.00272 0.00280 0.02249 0.02414 0.02507 0.02374 0.02539 0.02631 2.81918 2.79758 2.76550 2.80023 2.82071 2.65818 2.36218 2.94408 2.90310 2.08521 2.88857 2.08486 2.07692 2.09217 2.08081 2.08414 2.67374 2.67754 2.67022 2.07013 2.66590 2.07049 2.67934 2.68404 2.87057 2.07266 2.07345 2.09175 2.08549 2.08923 2.85817 2.07766 2.08336 2.08773 1.86211 1.82035 2.03401 1.82949 1.89606 1.86156 1.98556 1.96143 1.92217 1.83793 1.95609 1.86368 1.96784 1.86397 1.96569 1.82165 1.86327 1.92781 1.98548 1.93856 1.92288 1.91233 1.82878 1.91256 1.94003 1.92845 1.93909 2.10044 2.10428 2.07747 2.09976 2.07820 2.10516 2.10046 2.08018 2.10250 2.05925 2.11563 2.10827 2.11504 2.08537 2.08277 2.11434 2.08563 2.08321 1.93958 1.94653 1.94520 1.87729 1.86820 1.88354 2.14762 1.92253 2.21288 1.91514 1.93093 1.91358 1.92600 1.90433 1.87326 0.13504 -1.99335 2.21831 -0.50362 1.64193 -2.48100 0.68020 -1.45779 2.65739 -0.58206 -2.68981 1.50279 1.57073 -2.62966 -0.54785 -0.01698 3.10670 0.27260 2.29677 -1.80497 2.34142 -1.91759 0.26386 -1.74235 0.28183 2.46327 3.10404 1.09108 -1.07018 1.07377 -0.93919 -3.10044 -1.14621 3.12402 0.96276 -2.59870 0.59131 -0.52846 2.66155 1.58248 -1.51069 -3.10436 0.04932 -0.01045 -3.13996 3.10143 -0.05122 0.00763 3.13816 0.00914 -3.13262 3.13846 -0.00330 -0.00339 3.13682 -3.13378 0.00643 -0.00470 3.13707 3.12756 -0.01386 0.00183 -3.13838 -3.13047 0.01251 -1.92248 0.17211 2.27851 1.20952 -2.97908 -0.87268 2.95200 0.82278 -1.23995 -0.20834 -2.33755 1.88290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.041472 0.006384 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.445463e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 17 17 17 5 6 6 7 8 16 16 7 8 18 9 19 20 21 22 23 10 11 13 24 14 25 13 14 15 26 27 28 29 30 17 31 32 33 1.4918 1.4805 1.4633 1.4818 1.4927 1.4066 1.25 1.5579 1.5363 1.1034 1.5286 1.1033 1.0991 1.1071 1.1011 1.1029 1.4149 1.4169 1.413 1.0955 1.4107 1.0957 1.4178 1.4203 1.519 1.0968 1.0972 1.1069 1.1036 1.1056 1.5125 1.0995 1.1023 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 1 1 1 7 7 8 1 1 1 2 2 9 2 2 2 5 5 20 3 3 3 5 5 22 6 6 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 12 12 12 28 28 29 3 3 4 16 16 16 31 31 32 1 2 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 7 16 7 8 18 8 18 18 2 9 19 9 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 11 11 13 24 24 14 25 25 14 15 15 12 26 26 12 27 27 28 29 30 29 30 30 4 17 17 31 32 33 32 33 33 106.6888 104.2992 116.5355 104.824 108.6354 106.6648 113.7621 112.3787 110.1318 105.3047 112.0696 106.7762 112.7531 106.8034 112.6278 104.3687 106.757 110.4551 113.7611 111.0732 110.1742 109.5686 104.7836 109.5825 111.1538 110.4908 111.1015 120.3476 120.5638 119.0315 120.3072 119.0714 120.6178 120.3464 119.1854 120.4652 117.9867 121.2184 120.7927 121.1825 119.4831 119.3344 121.1431 119.4989 119.3579 111.1317 111.5282 111.4503 107.5636 107.0388 107.9159 123.0475 110.1746 126.7676 109.7272 110.6834 109.5953 110.4025 109.0132 107.3712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 6 6 6 16 16 16 8 8 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 18 18 18 1 1 2 2 19 19 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 14 14 15 15 13 13 15 15 13 13 13 14 14 14 3 3 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 7 8 18 2 9 19 1 9 19 5 20 21 5 22 23 4 17 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 10 11 10 11 10 11 13 24 13 24 14 25 14 25 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 28 29 30 28 29 30 31 32 33 31 32 7.7204 -114.226 127.0824 -28.8468 94.0848 -142.1463 38.9764 -83.5162 152.257 -33.3639 -154.1286 86.0885 90.0073 -150.6577 -31.3771 -1.0038 177.9018 15.6355 131.6096 -103.3984 134.1697 -109.8561 15.1359 -99.8179 16.1563 141.1483 177.8441 62.5082 -61.3204 61.5177 -53.8182 -177.6468 -65.6716 178.9924 55.1638 -148.8649 33.9086 -30.2515 152.522 90.7088 -86.5176 -177.8663 2.8218 -0.5976 -179.9095 177.6958 -2.9365 0.4333 179.8009 0.5238 -179.4879 179.825 -0.1867 -0.1892 179.7305 -179.5487 0.371 -0.2678 179.7439 179.2051 -0.7832 0.1012 -179.8187 -179.3741 0.7061 -110.3191 9.6974 130.3808 69.1391 -170.8445 -50.161 167.8482 45.7587 -72.4802 -13.297 -135.3865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285744 0.000000 3.686458 4.199084 0.000000 4.239699 5.308017 2.263391 0.000000 1.447026 2.377478 2.448734 3.067352 0.000000 1.443999 1.438345 4.379559 5.395918 2.348873 0.000000 2.364604 1.450781 2.971423 4.030618 1.541732 2.348604 0.000000 2.404291 3.462815 1.452294 2.714614 1.534718 3.234139 2.575764 0.000000 2.440004 2.443643 4.529989 5.981937 3.176769 1.508698 3.200764 3.397668 0.000000 3.652159 2.809729 5.002143 6.775580 4.065055 2.523663 3.613870 4.179653 1.399393 0.000000 2.869397 3.710988 4.856048 6.178977 3.751939 2.517021 4.243674 3.583865 1.401814 2.425221 0.000000 5.031447 5.042408 5.974871 7.803860 5.564806 4.312208 5.605832 5.103524 2.803829 2.427147 2.427841 0.000000 4.793604 4.192301 5.707717 7.643186 5.188261 3.806678 4.858150 4.968922 2.422394 1.396436 2.799284 1.403568 0.000000 4.224945 4.841408 5.577956 7.116922 4.944221 3.800321 5.341556 4.476698 2.422101 2.798578 1.394209 1.406294 2.427446 0.000000 6.483609 6.499788 7.089841 8.985472 6.966276 5.805872 7.013104 6.341614 4.297613 3.799415 3.791832 1.493829 2.518465 2.509184 0.000000 4.413468 5.099995 1.383692 1.206690 3.092068 5.338507 3.741818 2.433037 5.723759 6.301001 6.011987 7.312827 7.072393 6.813794 8.425995 0.000000 5.770808 6.097736 2.332170 2.441777 4.390054 6.536889 4.686288 3.701228 6.822481 7.174979 7.184713 8.162981 7.841072 7.848002 9.157412 1.487108 0.000000 2.033437 3.144970 2.845069 2.561753 1.112722 3.170268 2.239730 2.203265 4.188950 5.141752 4.669115 6.624289 6.288953 5.906089 8.021528 2.971951 4.324622 0.000000 2.053604 2.053775 5.412999 6.198381 3.196974 1.107537 3.189669 4.229825 2.211667 3.154422 3.034181 4.862792 4.391534 4.304190 6.327583 6.275173 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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|32 H 1S|2S|33 H 1S|2S 1.13234 0.85935 0.94384 0.90456 0.98226 1.29306 1.15963 0.18003 0.44262 0.36134 1.13233 0.85938 0.94492 0.88874 1.02817 1.19756 1.21247 0.23554 0.38388 0.36423 1.13236 0.85931 0.95053 0.87338 1.00265 1.24919 1.18921 0.13517 0.48012 0.38005 1.13244 0.85924 0.97321 0.83386 1.29586 1.02505 1.09443 0.42361 0.36295 0.20826 1.17443 0.81402 0.75171 0.53529 0.82587 0.89312 0.84465 0.11951 0.03014 0.10392 1.17453 0.81383 0.76327 0.56953 0.82996 0.84902 0.82476 0.04080 0.14797 0.15026 1.17439 0.81416 0.74991 0.60980 0.75633 0.90912 0.94046 0.08915 0.15933 0.14351 1.17441 0.81406 0.75340 0.61719 0.82035 0.92305 0.85268 0.12894 0.11126 0.16375 1.17433 0.81395 0.75722 0.37748 0.84017 0.88266 0.89849 0.10805 -0.07963 -0.11905 1.17436 0.81400 0.75237 0.54381 0.82222 0.90950 0.89584 0.14849 0.20387 0.11254 1.17435 0.81400 0.75145 0.54119 0.82909 0.88456 0.91677 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65.8452 320.9992 102.2512 -143.7963 132.8258 -153.6259 -901.5565 -933.0990 -304.5024 -5.9491 55.1494 41.3662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340319 0.000000 3.776857 4.416251 0.000000 4.459869 5.719160 2.336439 0.000000 1.491814 2.401837 2.474728 3.393169 0.000000 1.480547 1.463335 4.582253 5.716220 2.384551 0.000000 2.417004 1.481849 3.032354 4.518278 1.557926 2.325591 0.000000 2.459733 3.650434 1.492674 2.770221 1.536261 3.409187 2.591526 0.000000 2.495834 2.491603 4.853700 6.348518 3.240946 1.528567 3.074202 3.683499 0.000000 3.752295 2.891003 5.520314 7.317912 4.203506 2.554170 3.535557 4.615172 1.414870 0.000000 2.909035 3.762342 5.077660 6.402661 3.783995 2.558667 4.080003 3.772781 1.416904 2.440334 0.000000 5.147991 5.147258 6.468341 8.255025 5.702541 4.389084 5.476501 5.514934 2.861165 2.466076 2.465783 0.000000 4.903688 4.283880 6.278297 8.197576 5.337151 3.854325 4.754073 5.435588 2.452816 1.413030 2.815639 1.417834 0.000000 4.293846 4.911259 5.895675 7.395586 5.014348 3.855753 5.170503 4.744659 2.453063 2.816346 1.410725 1.420347 2.432627 0.000000 6.627323 6.629067 7.635102 9.469170 7.134588 5.907878 6.899930 6.787430 4.380164 3.861886 3.857750 1.519037 2.559356 2.556152 0.000000 4.557829 5.409694 1.406628 1.250034 3.259767 5.591791 4.038639 2.466316 6.066132 6.839980 6.231322 7.797198 7.651038 7.115229 8.960876 0.000000 5.930337 6.420539 2.394506 2.472559 4.534592 6.815975 4.961844 3.784535 7.220559 7.802509 7.464373 8.757640 8.538087 8.232934 9.825243 1.512478 0.000000 2.094570 3.017266 2.772712 2.941149 1.103443 3.150358 2.225695 2.178205 4.237391 5.219179 4.764066 6.784586 6.406570 6.042368 8.223932 3.077061 4.352729 0.000000 2.086177 2.071707 5.585277 6.480316 3.240785 1.103262 3.236808 4.371793 2.202583 3.110672 3.085832 4.898669 4.372044 4.352058 6.386554 6.492245 7.758067 3.780883 0.000000 3.270214 2.083963 3.329389 4.612322 2.239389 3.235720 1.099053 3.288275 4.117369 4.441292 5.174113 6.492284 5.667938 6.256895 7.890218 4.089967 4.792644 2.437600 3.982327 0.000000 3.049971 2.137354 2.869969 4.819906 2.212059 2.803530 1.107123 2.621185 2.984990 3.157324 3.916649 4.893389 4.164995 4.765419 6.217194 4.111213 4.873786 3.065299 3.833634 1.809121 0.000000 2.742678 3.707841 2.068660 3.752173 2.189403 3.328485 2.814152 1.101124 3.130291 3.933231 3.077097 4.534592 4.551493 3.840132 5.743337 3.289835 4.420718 3.099565 4.361584 3.694646 2.469827 0.000000 2.723822 4.444462 2.132592 2.421845 2.182351 3.956188 3.542160 1.102882 4.266320 5.372104 4.062638 6.014987 6.136445 5.034782 7.240356 2.575722 4.028064 2.493508 4.774796 4.201860 3.698572 1.817483 0.000000 4.075932 2.544063 5.744775 7.567627 4.356150 2.743959 3.345363 5.003756 2.169823 1.095466 3.430138 3.458979 2.184821 3.911788 4.742795 7.032967 7.896477 5.275562 3.213916 4.048172 3.041226 4.469566 5.867266 0.000000 2.578930 4.094594 4.966794 5.914269 3.609859 2.752660 4.306962 3.534785 2.173047 3.430763 1.095655 3.458327 3.911265 2.181274 4.736296 5.944345 7.292431 4.446526 3.172957 5.375179 4.333356 3.053044 3.535233 4.330448 0.000000 5.861831 4.920543 6.996441 9.034265 6.183056 4.726605 5.398010 6.304720 3.442104 2.173746 3.912416 2.176448 1.096804 3.429161 2.763880 8.391891 9.153369 7.239003 5.205903 6.197494 4.728137 5.417730 7.081029 2.510802 5.008024 0.000000 4.936103 5.874683 6.376477 7.702721 5.681825 4.729414 6.043517 5.216977 3.443073 3.913545 2.172193 2.179307 3.429304 1.097224 2.758073 7.505479 8.641792 6.658173 5.176427 7.138125 5.650934 4.326147 5.310570 5.008971 2.506549 4.339422 0.000000 7.119360 7.227823 8.497821 10.208678 7.805614 6.376454 7.648072 7.532855 4.884182 4.461194 4.254050 2.178309 3.231685 2.941873 1.106895 9.794090 10.740779 8.869917 6.694559 8.663643 7.064932 6.529016 7.896899 5.348790 5.040215 3.436912 2.935108 0.000000 7.249752 6.919797 8.063095 10.046324 7.641352 6.400186 7.196462 7.350367 4.896934 4.081114 4.642957 2.180763 2.672033 3.470493 1.103591 9.431126 10.180512 8.741924 6.897994 8.108987 6.432278 6.300254 7.921661 4.772794 5.609917 2.419585 3.821027 1.783361 0.000000 6.918137 7.150783 7.504807 9.300815 7.317114 6.405172 7.219877 6.739340 4.896138 4.554495 4.178789 2.181310 3.348410 2.822034 1.105588 8.781062 9.591692 8.397126 6.985368 8.218220 6.477569 5.661349 7.111616 5.479666 4.918910 3.621815 2.705940 1.778966 1.786311 0.000000 6.590114 7.161647 3.331248 2.642598 5.220674 7.572295 5.739743 4.598192 8.108799 8.758366 8.351582 9.774346 9.555151 9.186422 10.870096 2.149237 1.099527 4.830996 8.446560 5.460426 5.791879 5.352427 4.683752 8.823981 8.093066 10.191898 9.569525 11.763548 11.251588 10.635469 0.000000 6.019575 6.093482 2.569880 3.249487 4.548570 6.703115 4.621556 4.022642 7.114411 7.527792 7.542104 8.669769 8.288077 8.302726 9.747317 2.163415 1.102297 4.430337 7.660413 4.292870 4.468120 4.572225 4.524368 7.487577 7.512155 8.802011 8.828051 10.704216 9.994900 9.591001 1.808054 0.000000 6.479399 7.044029 2.758156 3.097973 5.153992 7.336427 5.583178 4.134533 7.533473 8.062832 7.635819 8.734392 8.633599 8.239727 9.668131 2.151573 1.104888 5.140719 8.332674 5.550088 5.310267 4.561481 4.327152 8.249216 7.492389 9.223127 8.557828 10.608345 10.015041 9.320643 1.794798 1.778505 0.000000 0.8137270 0.2240228 0.2021934 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8001 LenP2D= 26083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.529101365993 -804.552839546394 -0.023738180401 -804.725273222148 -0.172433675753 -804.170054199779 0.555219022368 -804.782288454115 -0.612234254335 -804.833449718923 -0.051161264808 -804.834704013063 -0.001254294141 -804.834758148495 -0.000054135432 -804.834765060451 -0.000006911956 -804.834840533988 -0.000075473536 -804.834840819582 -0.000000285595 -804.834840805585 0.000000013997 -804.834841029481 -0.000000223895 -804.834841046549 -0.000000017068 -804.834841047847 -0.000000001299 -804.834841047882 -0.000000000034 -804.834841047906 -0.000000000025 -804.834841048 17 8.019473960687e+02 -4.318194696039e+03 1.492668542425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69847438e-01 6.51252279e-01 1.06157739e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005472319 0.002605324 -0.029001491 -0.013127037 -0.022969810 0.003874294 -0.003729126 0.005006228 0.022092462 0.026719499 -0.005706262 -0.065014258 0.010348676 0.006324506 -0.006473875 -0.005170808 -0.004556889 -0.003339869 0.006446003 -0.006467290 0.009833227 -0.005435449 0.003649905 0.000022783 0.000701842 -0.005845979 -0.003052620 0.002346594 -0.010354377 0.005045323 0.001809008 0.001988473 -0.009939966 -0.004042653 0.003879670 0.004607381 -0.001350869 0.000539275 0.002804399 -0.000435740 0.002103460 -0.001687053 -0.008054143 0.007765745 0.005245765 -0.019439644 0.004675902 0.050174548 0.014318374 0.003128663 0.016267443 -0.001469817 0.003258244 0.009727783 -0.002833070 0.003162275 0.001708953 0.005388542 0.003759066 0.001957161 0.006519997 0.004106722 0.000944260 0.000088180 -0.004284597 -0.006794347 -0.000930208 -0.002050285 -0.002063669 0.000986096 -0.001759125 -0.000280246 0.001542949 0.000154392 -0.002288044 -0.002470685 0.000041812 0.005073002 -0.001800204 0.005268858 -0.002138915 -0.003938090 0.001315487 -0.002239824 -0.000223147 -0.002353927 0.003540817 0.001104269 0.004455001 -0.000603136 0.001997972 -0.001017395 -0.002124409 -0.001901613 -0.000548969 -0.003583918 0.001506623 0.000725899 -0.002293961 0.065014258 0.010989544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.847618882213 -804.849511958241 -0.001893076028 -804.849494276607 0.000017681635 -804.849513276444 -0.000018999837 -804.849482556871 0.000030719572 -804.849483035926 -0.000000479055 -804.849482950047 0.000000085879 -804.849483107543 -0.000000157495 -804.849483114995 -0.000000007453 -804.849483116229 -0.000000001233 -804.849483116314 -0.000000000085 -804.849483116324 -0.000000000010 -804.849483116 12 8.010131971050e+02 -4.258492408723e+03 1.463375956256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812391 -18.780362 -18.777567 -18.768070 -10.037764 -10.003138 -9.966025 -9.958826 -9.955237 -9.920629 -9.915040 -9.914601 -9.908258 -9.907835 -9.907050 -9.906983 -9.896230 -1.012804 -0.992648 -0.937021 -0.905266 -0.783810 -0.735091 -0.710385 -0.690079 -0.676739 -0.645881 -0.625234 -0.577543 -0.565053 -0.547974 -0.520907 -0.505851 -0.476040 -0.463460 -0.443856 -0.435563 -0.434040 -0.420103 -0.410691 -0.408769 -0.398068 -0.385668 -0.382256 -0.376134 -0.374298 -0.370316 -0.365895 -0.349402 -0.342943 -0.338223 -0.322494 -0.313320 -0.309632 -0.302622 -0.296057 -0.285457 -0.267719 -0.235394 -0.230911 -0.226206 -0.221847 -0.216396 -0.052774 -0.044662 -0.041658 0.013554 0.048275 0.075799 0.084067 0.087482 0.093967 0.097551 0.104076 0.111950 0.116708 0.125527 0.129821 0.136122 0.143893 0.146897 0.150477 0.152486 0.157131 0.164723 0.167936 0.169661 0.174369 0.178577 0.187693 0.191221 0.196803 0.211439 0.216427 0.226993 0.234790 0.244409 0.246310 0.252686 0.256273 0.258410 0.262393 0.280140 0.294275 0.297745 0.314028 0.323706 0.325887 0.332374 0.338909 0.346311 0.352881 0.358195 0.363590 0.373312 0.379310 0.383648 0.390903 0.396239 0.396490 0.409171 0.413085 0.425874 0.441309 0.444688 0.451763 0.455588 0.481101 0.503729 0.514839 0.518924 0.526962 0.536930 0.562786 0.582077 0.623811 0.638716 0.647022 0.650247 0.674383 0.692613 0.716827 0.735685 0.739814 0.756126 0.782503 0.815864 0.834596 0.865363 0.877040 0.881290 0.889241 0.911189 0.919623 0.936393 0.945484 0.963047 0.975524 0.997523 1.014682 1.023416 1.036320 1.043775 1.047487 1.065295 1.066689 1.088157 1.096023 1.101678 1.122645 1.150738 1.193318 1.202197 1.215373 1.234442 1.263606 1.282945 1.297599 1.377492 1.391095 1.481494 1.630110 1.691842 1.753151 1.779791 22.300648 22.355208 22.445615 22.518830 22.558078 22.574633 22.577037 22.601078 22.611544 22.629765 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|32 H 1S|2S|33 H 1S|2S 1.13246 0.85926 0.95097 0.91880 0.97130 1.28871 1.13205 0.20268 0.44647 0.36814 1.13245 0.85927 0.95365 0.90570 1.08284 1.14091 1.17283 0.30029 0.35649 0.33998 1.13243 0.85928 0.95213 0.89614 0.98317 1.25235 1.17383 0.14854 0.47875 0.38255 1.13254 0.85915 0.97738 0.85688 1.29244 1.01378 1.06827 0.43683 0.38229 0.22044 1.17448 0.81402 0.75147 0.53179 0.82928 0.89787 0.81358 0.12172 0.05039 0.08553 1.17459 0.81383 0.76068 0.59282 0.81422 0.83463 0.82861 0.04073 0.14974 0.14628 1.17442 0.81414 0.74840 0.61793 0.79968 0.88080 0.90726 0.11773 0.16172 0.12175 1.17444 0.81407 0.75240 0.62698 0.80396 0.91849 0.86024 0.11801 0.10888 0.17662 1.17438 0.81399 0.75536 0.40300 0.83841 0.88386 0.87457 0.07314 -0.09938 -0.06279 1.17439 0.81403 0.75157 0.55558 0.82647 0.91631 0.86861 0.13495 0.20171 0.12452 1.17439 0.81403 0.75141 0.55678 0.83754 0.88484 0.88927 0.16614 0.08003 0.22000 1.17444 0.81406 0.75949 0.39200 0.81974 0.88215 0.86358 0.05129 -0.10603 -0.09160 1.17440 0.81405 0.75185 0.54931 0.83756 0.88647 0.88497 0.20427 0.07949 0.22278 1.17439 0.81405 0.75043 0.55330 0.83446 0.90701 0.87054 0.14226 0.21525 0.09185 1.17420 0.81432 0.72350 0.73049 0.90174 0.90987 0.91955 0.19292 0.20643 0.23216 1.17471 0.81406 0.81509 0.22211 0.81701 0.71108 0.89112 0.05428 0.16309 0.04454 1.17417 0.81433 0.72741 0.71408 0.91032 0.93780 0.89800 0.18477 0.21384 0.17246 0.51651 0.21773 0.51535 0.22601 0.51545 0.24898 0.51362 0.26034 0.51313 0.23842 0.50802 0.23289 0.51245 0.22504 0.51268 0.22855 0.51630 0.25220 0.51584 0.25233 0.50697 0.25805 0.51103 0.26410 0.50834 0.26309 0.50491 0.24758 0.50392 0.24917 0.50200 0.24604 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270824 -0.244423 -0.259165 -0.240002 -0.070127 -0.156128 -0.343824 -0.354107 0.345481 -0.368157 -0.374425 0.440876 -0.405149 -0.353546 -0.805178 0.292900 -0.747166 0.265761 0.258635 0.235574 0.226048 0.248452 0.259090 0.262510 0.258769 0.231494 0.231830 0.234978 0.224870 0.228576 0.247509 0.246910 0.251955 0.00000 -3.23106101e-01 6.08924817e-01 1.24930982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8213 1.5477 3.1754 3.6267 -92.0683 -99.4823 -103.7670 -5.2731 9.2851 -0.7511 6.3709 -1.0431 -5.3278 -5.2731 9.2851 -0.7511 8.0765 35.2832 76.2562 0.2625 15.9859 94.2284 -20.4507 0.6799 20.5411 8.3087 -5239.8050 -1173.8138 -754.4855 -4.0508 376.0902 57.3849 -113.1506 187.3676 -119.0085 -1021.5149 -1060.8691 -294.0405 17.8009 79.6017 24.7463 0 -804.8494831 7.98E-9 1.039E-5 4.7366111,-0.7755183,-3.9610928,-3.920434,6.9032505,-0.5584211 C01 [X(C13H16O4)] -0.3231061 0.6089248 1.2493098 @ 0.000021064 -0.000000962 0.000017038 0.000009879 -0.000002354 0.000015794 -0.000016436 0.000010092 0.000009760 0.000006939 -0.000024672 -0.000003625 0.000000022 0.000008361 -0.000019555 -0.000011783 -0.000008316 -0.000000728 -0.000007201 -0.000021615 0.000013551 0.000005647 -0.000018769 -0.000000245 -0.000004516 -0.000010248 0.000016157 -0.000002001 0.000007799 0.000009159 -0.000000177 -0.000009665 -0.000014998 0.000002474 0.000003184 -0.000008641 -0.000007724 -0.000000789 -0.000008715 0.000009273 0.000002390 -0.000002390 -0.000001468 0.000008754 -0.000008647 0.000005021 0.000040994 -0.000002522 0.000006160 0.000031717 -0.000007014 -0.000000739 -0.000009765 0.000011072 0.000002633 -0.000004628 0.000008869 0.000001867 0.000005357 0.000015983 -0.000000210 0.000010850 0.000003967 0.000000113 -0.000003139 0.000000863 -0.000000208 0.000000335 -0.000001294 0.000000627 0.000001550 0.000002825 0.000003252 -0.000007007 -0.000002657 -0.000001592 0.000008276 0.000000870 -0.000000320 -0.000004727 -0.000011914 -0.000006121 -0.000005994 -0.000010069 0.000002276 0.000009733 -0.000007407 -0.000004501 0.000004306 -0.000023826 0.000001523 -0.000009743 0.000009372 0.000000793 -0.000010749 0.000004471 -0.000014564 -0.000000556 -0.000005502 220.1366999999999 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000230950 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6999.inp" -scrdir="/scratch/" chk=000230950-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230950 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 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| 0.000211 0.000057 0.097140 0.030175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.2537656408 202 472 202 63 63 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340319 0.000000 3.776857 4.416251 0.000000 4.459869 5.719160 2.336439 0.000000 1.491814 2.401836 2.474729 3.393169 0.000000 1.480547 1.463335 4.582253 5.716219 2.384551 0.000000 2.417005 1.481849 3.032354 4.518277 1.557926 2.325591 0.000000 2.459733 3.650434 1.492674 2.770221 1.536261 3.409187 2.591525 0.000000 2.495834 2.491602 4.853700 6.348518 3.240945 1.528567 3.074202 3.683499 0.000000 3.752295 2.891003 5.520313 7.317912 4.203505 2.554170 3.535557 4.615172 1.414870 0.000000 2.909035 3.762342 5.077660 6.402661 3.783995 2.558667 4.080003 3.772781 1.416904 2.440334 0.000000 5.147991 5.147258 6.468341 8.255025 5.702541 4.389084 5.476502 5.514934 2.861165 2.466077 2.465783 0.000000 4.903688 4.283880 6.278297 8.197576 5.337150 3.854325 4.754073 5.435588 2.452816 1.413030 2.815639 1.417834 0.000000 4.293845 4.911258 5.895674 7.395586 5.014347 3.855753 5.170503 4.744659 2.453063 2.816346 1.410725 1.420347 2.432627 0.000000 6.627323 6.629067 7.635102 9.469170 7.134587 5.907879 6.899931 6.787430 4.380164 3.861887 3.857750 1.519037 2.559356 2.556153 0.000000 4.557829 5.409694 1.406628 1.250034 3.259767 5.591790 4.038639 2.466316 6.066132 6.839980 6.231323 7.797198 7.651038 7.115229 8.960876 0.000000 5.930337 6.420539 2.394507 2.472558 4.534592 6.815975 4.961844 3.784535 7.220559 7.802509 7.464373 8.757640 8.538087 8.232934 9.825244 1.512477 0.000000 2.094571 3.017266 2.772712 2.941148 1.103443 3.150357 2.225695 2.178205 4.237391 5.219179 4.764066 6.784586 6.406570 6.042368 8.223933 3.077061 4.352728 0.000000 2.086177 2.071707 5.585277 6.480315 3.240785 1.103262 3.236808 4.371793 2.202583 3.110672 3.085832 4.898669 4.372044 4.352057 6.386554 6.492245 7.758067 3.780884 0.000000 3.270215 2.083963 3.329389 4.612322 2.239388 3.235719 1.099053 3.288274 4.117368 4.441291 5.174113 6.492283 5.667937 6.256894 7.890217 4.089967 4.792645 2.437600 3.982327 0.000000 3.049972 2.137354 2.869969 4.819906 2.212059 2.803530 1.107123 2.621185 2.984990 3.157324 3.916650 4.893389 4.164995 4.765419 6.217195 4.111213 4.873787 3.065299 3.833634 1.809120 0.000000 2.742679 3.707841 2.068659 3.752173 2.189403 3.328486 2.814153 1.101124 3.130291 3.933231 3.077097 4.534592 4.551493 3.840131 5.743337 3.289836 4.420718 3.099565 4.361585 3.694646 2.469828 0.000000 2.723823 4.444462 2.132592 2.421845 2.182352 3.956188 3.542160 1.102882 4.266320 5.372104 4.062639 6.014987 6.136445 5.034781 7.240356 2.575722 4.028064 2.493508 4.774797 4.201860 3.698573 1.817484 0.000000 4.075932 2.544063 5.744775 7.567627 4.356149 2.743959 3.345363 5.003755 2.169823 1.095466 3.430138 3.458980 2.184821 3.911788 4.742796 7.032966 7.896477 5.275562 3.213916 4.048172 3.041226 4.469566 5.867266 0.000000 2.578929 4.094594 4.966794 5.914269 3.609858 2.752660 4.306962 3.534785 2.173047 3.430764 1.095655 3.458328 3.911266 2.181274 4.736297 5.944345 7.292431 4.446526 3.172956 5.375178 4.333357 3.053044 3.535233 4.330448 0.000000 5.861832 4.920544 6.996441 9.034265 6.183056 4.726606 5.398011 6.304720 3.442104 2.173746 3.912417 2.176448 1.096804 3.429161 2.763881 8.391891 9.153370 7.239004 5.205904 6.197494 4.728138 5.417730 7.081030 2.510802 5.008025 0.000000 4.936103 5.874683 6.376477 7.702721 5.681824 4.729414 6.043517 5.216978 3.443073 3.913546 2.172193 2.179307 3.429304 1.097224 2.758073 7.505479 8.641792 6.658173 5.176427 7.138124 5.650934 4.326147 5.310570 5.008971 2.506549 4.339423 0.000000 7.119360 7.227823 8.497821 10.208678 7.805614 6.376455 7.648073 7.532856 4.884182 4.461194 4.254051 2.178310 3.231686 2.941874 1.106894 9.794090 10.740779 8.869917 6.694559 8.663643 7.064933 6.529016 7.896899 5.348790 5.040216 3.436912 2.935108 0.000000 7.249752 6.919798 8.063094 10.046323 7.641352 6.400186 7.196463 7.350367 4.896935 4.081115 4.642958 2.180763 2.672033 3.470494 1.103592 9.431126 10.180512 8.741925 6.897994 8.108987 6.432278 6.300254 7.921661 4.772795 5.609918 2.419585 3.821027 1.783361 0.000000 6.918137 7.150784 7.504807 9.300815 7.317114 6.405172 7.219878 6.739340 4.896139 4.554495 4.178790 2.181311 3.348410 2.822035 1.105589 8.781062 9.591692 8.397126 6.985369 8.218219 6.477569 5.661349 7.111616 5.479667 4.918911 3.621815 2.705940 1.778966 1.786310 0.000000 6.590114 7.161646 3.331248 2.642598 5.220675 7.572294 5.739743 4.598192 8.108798 8.758366 8.351582 9.774347 9.555151 9.186422 10.870096 2.149237 1.099527 4.830995 8.446560 5.460426 5.791879 5.352427 4.683751 8.823980 8.093066 10.191898 9.569525 11.763548 11.251588 10.635469 0.000000 6.019575 6.093482 2.569880 3.249487 4.548570 6.703115 4.621555 4.022642 7.114411 7.527792 7.542104 8.669769 8.288077 8.302726 9.747318 2.163415 1.102297 4.430336 7.660413 4.292870 4.468120 4.572225 4.524367 7.487577 7.512155 8.802012 8.828052 10.704216 9.994900 9.591001 1.808053 0.000000 6.479399 7.044028 2.758156 3.097973 5.153993 7.336427 5.583178 4.134533 7.533472 8.062832 7.635819 8.734392 8.633599 8.239727 9.668132 2.151573 1.104887 5.140719 8.332674 5.550088 5.310267 4.561481 4.327152 8.249216 7.492390 9.223127 8.557828 10.608345 10.015041 9.320643 1.794798 1.778504 0.000000 C13H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,13,14,10,11,8,7,12,16,9,5,6,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,14.1/rA:33OOOO1CCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s1;s1s2;s2s5;s3s5;s6;s9;s9;;s10s12;s11s12;s12;s3s4;s16;s5;s6;s7;s7;s8;s8;s10;s11;s13;s14;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8137270 0.2240228 0.2021934 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= 9045 NPrTT= 46158 LenC2= 8001 LenP2D= 26083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.21D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -804.552056779799 -804.525553666774 0.026503113025 -804.711890489999 -0.186336823225 -804.760062268229 -0.048171778230 -804.843302020603 -0.083239752375 -804.848822855224 -0.005520834621 -804.849247008548 -0.000424153324 -804.849381975275 -0.000134966727 -804.849389302972 -0.000007327697 -804.849521203642 -0.000131900670 -804.849521665457 -0.000000461815 -804.849521624528 0.000000040929 -804.849521755418 -0.000000130890 -804.849521777707 -0.000000022289 -804.849521778830 -0.000000001124 -804.849521778873 -0.000000000043 -804.849521778902 -0.000000000029 -804.849521779 17 8.010129461305e+02 -4.258491861810e+03 1.463375628260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389153. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.07D+02 5.90D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 4.81D+01 1.42D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 1.57D-01 3.78D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 4.93D-05 6.62D-04. 68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 6.20D-09 1.16D-05. 4 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.23D-13 6.39D-08. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 3.03D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.296 19.357 131.747 7.321 -4.887 132.371 262.435 46.627 230.054 35.452 -14.027 272.403 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2013.400S Thu Jan 4 00:37:28 2018 -18.81239 -18.78038 -18.77758 -18.76807 -10.03776 -10.00314 -9.96602 -9.95882 -9.95524 -9.92064 -9.91505 -9.91460 -9.90826 -9.90785 -9.90706 -9.90699 -9.89623 -1.01280 -0.99265 -0.93702 -0.90527 -0.78382 -0.73509 -0.71039 -0.69008 -0.67674 -0.64588 -0.62523 -0.57754 -0.56505 -0.54798 -0.52091 -0.50585 -0.47604 -0.46347 -0.44386 -0.43556 -0.43404 -0.42010 -0.41070 -0.40877 -0.39807 -0.38567 -0.38226 -0.37614 -0.37430 -0.37031 -0.36590 -0.34940 -0.34294 -0.33822 -0.32250 -0.31332 -0.30963 -0.30263 -0.29606 -0.28546 -0.26772 -0.23539 -0.23092 -0.22622 -0.22186 -0.21640 -0.05277 -0.04467 -0.04167 0.01356 0.04828 0.07579 0.08407 0.08747 0.09396 0.09755 0.10408 0.11195 0.11671 0.12553 0.12982 0.13612 0.14389 0.14690 0.15047 0.15248 0.15712 0.16472 0.16793 0.16966 0.17437 0.17857 0.18769 0.19122 0.19679 0.21143 0.21643 0.22699 0.23479 0.24440 0.24631 0.25269 0.25627 0.25839 0.26239 0.28015 0.29425 0.29773 0.31403 0.32369 0.32588 0.33236 0.33890 0.34631 0.35287 0.35818 0.36360 0.37331 0.37928 0.38363 0.39089 0.39623 0.39648 0.40913 0.41306 0.42587 0.44130 0.44470 0.45174 0.45557 0.48112 0.50373 0.51482 0.51893 0.52691 0.53695 0.56278 0.58208 0.62381 0.63872 0.64700 0.65020 0.67435 0.69262 0.71680 0.73569 0.73982 0.75612 0.78249 0.81587 0.83460 0.86536 0.87703 0.88129 0.88924 0.91120 0.91963 0.93641 0.94549 0.96304 0.97552 0.99753 1.01470 1.02339 1.03632 1.04377 1.04749 1.06529 1.06668 1.08816 1.09603 1.10167 1.12265 1.15073 1.19331 1.20220 1.21539 1.23445 1.26361 1.28295 1.29759 1.37749 1.39112 1.48149 1.63009 1.69183 1.75314 1.77978 22.30064 22.35521 22.44562 22.51882 22.55808 22.57463 22.57704 22.60109 22.61155 22.62976 22.65989 22.70921 22.78547 41.49010 41.51302 41.52223 41.54282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.270815 -0.244413 -0.259202 -0.240023 -0.069997 -0.156047 -0.343926 -0.354019 0.345595 -0.368346 -0.374419 0.440774 -0.405151 -0.353538 -0.805155 0.292930 -0.747166 0.265664 0.258597 0.235589 0.226083 0.248414 0.259081 0.262559 0.258773 0.231502 0.231853 0.234980 0.224874 0.228584 0.247509 0.246911 0.251944 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.270815 -0.244413 -0.259202 -0.240023 0.195667 0.102549 0.117746 0.153477 0.345595 -0.105787 -0.115647 0.440774 -0.173649 -0.121685 -0.116717 0.292930 -0.000801 0.00000 -4.30750503e-01 -9.99889795e-01 -9.22201167e-01 1.80295651e+02 1.93573854e+01 1.31746559e+02 7.32125484e+00 -4.88733875e+00 1.32371418e+02 -16.1451 -7.1265 -0.0002 0.0003 0.0005 4.3697 6.6092 9.4013 20.1302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3259 6.9519 18.3026 28.3409 40.7552 50.7089 78.5162 81.8894 136.2887 174.8144 212.0852 264.5369 286.0266 309.7331 327.1201 335.0751 408.1708 430.4301 443.8976 463.9058 480.1022 559.5263 567.5490 620.6030 634.4065 648.1244 699.3491 712.8176 776.2849 778.4040 808.3085 832.1839 857.1245 866.2014 874.9115 909.4136 918.0492 946.8124 971.2447 979.0314 987.0673 989.3916 999.5782 1013.7718 1025.6570 1042.3150 1048.2853 1106.3171 1120.4845 1121.5985 1181.6170 1185.0559 1195.2714 1209.9123 1221.8449 1232.4802 1247.4944 1281.7644 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