Gaussian 09 GINC-KIMIK2034 CBGUSER 000198397 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13740.inp" -scrdir="/scratch/" chk=000198397.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 000198397 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 7 5 8 6 7 8 10 9 13 14 15 16 17 18 11 12 19 20 21 22 23 24 25 26 27 28 1.4272 1.4519 1.4222 1.453 1.4272 1.4519 1.547 1.5468 1.547 1.5176 1.5396 1.102 1.1021 1.102 1.102 1.1021 1.102 1.5277 1.5277 1.1218 1.0978 1.0977 1.0978 1.0984 1.0942 1.0988 1.0984 1.0942 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 8 1 1 1 2 2 3 1 1 1 4 4 13 2 2 2 4 4 15 3 3 3 4 4 17 5 5 5 11 11 12 4 4 4 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 2 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 12 12 12 12 12 12 6 7 8 7 8 10 8 10 10 2 3 9 3 9 9 4 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 114.0435 113.9733 114.0435 106.3841 106.3953 112.4028 106.3842 112.4009 112.4027 108.813 108.1715 109.5846 108.8134 111.7961 109.5855 108.6795 105.3449 105.2712 113.2426 113.2539 110.4071 108.7742 105.2423 105.2472 113.2591 113.2567 110.4112 108.6793 105.266 105.3495 113.2563 113.2406 110.4074 109.5392 109.5399 106.3283 112.2414 109.5085 109.5084 111.7653 111.7652 111.7552 107.0914 107.0841 107.0842 111.2492 111.3185 110.9521 107.9473 107.0195 108.1793 111.2495 111.3183 110.9521 107.9489 107.0193 108.1778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 3 3 3 5 5 5 12 12 12 19 19 19 5 5 5 11 11 11 19 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 2 3 9 4 13 14 1 3 9 4 15 16 1 2 9 4 17 18 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 20 21 22 20 21 22 20 21 22 11 12 19 11 12 19 11 12 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 58.7079 -59.352 -178.7748 0.3262 -121.3246 121.9487 -58.8073 58.8463 -179.9798 -0.0318 -121.6942 121.6305 59.3913 -58.6682 178.8136 -0.3901 -122.0124 121.2609 -56.657 60.0364 -173.2658 56.4834 173.1768 -60.1254 179.9182 -63.3884 63.3095 56.5918 173.2295 -60.0505 -56.5562 60.0815 -173.1985 -179.9822 -63.3445 63.3755 -56.448 60.1556 -173.1458 56.6923 173.2959 -60.0055 -179.8829 -63.2792 63.4194 59.9971 -179.9921 -59.9974 -59.9975 60.0132 -179.9921 -179.9923 -59.9816 60.0131 177.5206 -58.9658 59.2776 -61.7549 61.7587 -179.998 58.9706 -177.5158 -59.2725 61.6637 -177.8948 -57.3607 -60.2443 60.1973 -179.2686 177.9093 -61.6491 58.885 -61.6959 177.8604 57.3283 60.2117 -60.232 179.2359 -177.9419 61.6144 -58.9177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5280 LenP2D= 18443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00399 0.00400 0.00533 0.00712 0.01039 0.01041 0.03504 0.03942 0.04050 0.04055 0.04626 0.05018 0.05047 0.05057 0.05550 0.05578 0.05619 0.05621 0.05682 0.05721 0.05760 0.05760 0.05853 0.07318 0.07424 0.08765 0.10678 0.10794 0.11065 0.11166 0.11422 0.11422 0.11932 0.11946 0.15198 0.15950 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16337 0.16974 0.17339 0.19630 0.19645 0.22624 0.26765 0.26766 0.28534 0.29636 0.29709 0.30591 0.31394 0.32966 0.32992 0.33398 0.33453 0.33456 0.33461 0.33461 0.33462 0.33799 0.33810 0.33843 0.33857 0.33906 0.33930 0.33932 0.34315 0.34334 0.34545 0.39377 0.39677 0.41401 RFO step: Lambda=-2.43676900D-06. 1 2 0.00118486 0.00000052 0.00000063 0.00000051 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 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 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 2.77221 2.81329 2.76482 2.81335 2.77216 2.81322 2.92588 2.92655 2.92587 2.90356 2.90072 2.09289 2.09261 2.09272 2.09274 2.09266 2.09291 2.92000 2.92001 2.09155 2.08985 2.08985 2.08986 2.08674 2.08884 2.08381 2.08675 2.08884 2.08381 1.94145 1.94307 1.94150 1.86827 1.86862 1.95149 1.86884 1.95003 1.95153 1.91857 1.90904 1.90088 1.91832 1.91620 1.90062 1.91519 1.88427 1.88252 1.93711 1.93743 1.90573 1.91442 1.88267 1.88282 1.93813 1.93768 1.90646 1.91518 1.88244 1.88443 1.93707 1.93754 1.90560 1.93430 1.93430 1.83188 1.95062 1.90430 1.90427 1.93888 1.93877 1.93875 1.88194 1.88151 1.88148 1.92673 1.91484 1.94045 1.89230 1.89207 1.89646 1.92669 1.91482 1.94042 1.89229 1.89204 1.89660 1.04763 -1.06013 -3.13551 0.00604 -2.10726 2.11867 -1.05057 1.05159 -3.14132 -0.00074 -2.11385 2.11192 1.05998 -1.04793 3.13552 -0.00577 -2.11790 2.10814 -1.00240 1.07874 -3.08159 0.99676 3.07790 -1.08242 3.13983 -1.06221 1.06064 1.00013 3.07944 -1.07909 -0.99888 1.08043 -3.07810 -3.14119 -1.06188 1.06278 -0.99692 1.08192 -3.07853 1.00186 3.08070 -1.07975 -3.13996 -1.06112 1.06162 1.04532 3.14012 -1.04893 -1.04832 1.04648 3.14062 3.14046 -1.04793 1.04621 3.09309 -1.01386 1.03960 -1.08859 1.08764 3.14110 1.01245 -3.09450 -1.04104 1.10316 -3.09563 -0.99742 -1.06379 1.02060 3.11882 3.11189 -1.08690 1.01132 -1.10425 3.09460 0.99625 1.06270 -1.02164 -3.11999 -3.11297 1.08588 -1.01247 -0.00030 0.00005 -0.00008 -0.00004 -0.00030 0.00005 -0.00007 -0.00005 -0.00007 0.00015 -0.00060 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 0.00002 0.00002 0.00004 -0.00008 -0.00008 -0.00009 -0.00007 -0.00010 -0.00001 -0.00007 -0.00010 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00005 0.00009 -0.00006 0.00005 -0.00007 -0.00006 -0.00008 -0.00007 -0.00009 0.00012 0.00015 -0.00003 -0.00003 -0.00009 -0.00009 0.00012 0.00012 -0.00003 -0.00007 -0.00009 -0.00008 0.00014 0.00012 -0.00003 -0.00008 -0.00007 0.00006 0.00011 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00009 -0.00006 -0.00001 -0.00001 -0.00006 0.00007 -0.00009 0.00009 0.00000 0.00000 -0.00007 0.00007 0.00006 -0.00009 0.00001 0.00002 -0.00006 0.00007 -0.00002 -0.00009 0.00005 0.00002 -0.00005 0.00009 0.00000 -0.00007 0.00007 0.00002 -0.00004 0.00008 -0.00002 -0.00008 0.00004 0.00000 -0.00006 0.00006 -0.00002 -0.00009 0.00005 0.00002 -0.00005 0.00009 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00005 0.00006 -0.00003 -0.00001 0.00001 0.00005 0.00003 0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00000 -0.00001 0.00020 0.00003 0.00023 0.00002 0.00020 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00018 -0.00016 -0.00018 0.00010 0.00007 -0.00008 0.00011 -0.00009 -0.00008 0.00012 0.00007 -0.00011 0.00012 -0.00008 -0.00011 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00007 0.00007 0.00001 -0.00006 -0.00004 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0.00024 0.00025 0.00018 -0.00029 -0.00030 -0.00032 -0.00025 -0.00031 -0.00008 -0.00025 -0.00031 -0.00008 -0.00001 -0.00025 -0.00003 0.00029 0.00046 -0.00034 0.00031 -0.00029 -0.00034 -0.00008 0.00066 -0.00003 -0.00011 -0.00041 -0.00003 -0.00047 -0.00110 -0.00109 0.00098 0.00123 0.00034 -0.00023 -0.00105 -0.00104 0.00099 0.00096 0.00025 -0.00045 -0.00104 -0.00115 0.00119 0.00100 0.00033 -0.00067 -0.00066 0.00037 0.00033 0.00033 0.00033 -0.00013 -0.00013 -0.00011 0.00014 0.00013 0.00013 -0.00003 0.00035 -0.00008 0.00013 -0.00047 0.00010 -0.00002 0.00034 -0.00009 0.00014 -0.00046 0.00009 0.00041 0.00018 -0.00016 -0.00009 -0.00033 0.00045 -0.00050 0.00020 -0.00016 0.00027 -0.00016 0.00066 -0.00060 -0.00085 -0.00026 0.00078 0.00023 0.00102 -0.00034 -0.00139 0.00055 0.00037 -0.00068 0.00126 0.00004 -0.00101 0.00093 0.00026 -0.00056 0.00111 -0.00055 -0.00137 0.00029 -0.00015 -0.00097 0.00069 -0.00077 -0.00161 0.00031 -0.00008 -0.00091 0.00101 -0.00045 -0.00128 0.00064 -0.00043 -0.00043 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1.95107 1.86926 1.94964 1.95111 1.91861 1.90977 1.90074 1.91833 1.91571 1.90048 1.91471 1.88313 1.88139 1.93812 1.93868 1.90609 1.91416 1.88160 1.88175 1.93915 1.93867 1.90673 1.91472 1.88136 1.88325 1.93828 1.93857 1.90595 1.93370 1.93371 1.83227 1.95089 1.90459 1.90456 1.93868 1.93857 1.93859 1.88215 1.88170 1.88168 1.92666 1.91505 1.94036 1.89247 1.89172 1.89661 1.92663 1.91502 1.94032 1.89246 1.89170 1.89674 1.04814 -1.06012 -3.13567 0.00597 -2.10758 2.11914 -1.05119 1.05191 -3.14148 -0.00047 -2.11402 2.11258 1.05955 -1.04888 3.13526 -0.00501 -2.11768 2.10916 -1.00286 1.07721 -3.08111 0.99722 3.07729 -1.08103 3.13985 -1.06327 1.06160 1.00049 3.07894 -1.07785 -0.99952 1.07893 -3.07786 -3.14133 -1.06288 1.06351 -0.99779 1.08018 -3.07828 1.00189 3.07986 -1.07860 -3.14039 -1.06242 1.06231 1.04490 3.13970 -1.04934 -1.04868 1.04612 3.14026 3.14012 -1.04826 1.04588 3.09366 -1.01381 1.03991 -1.08836 1.08736 3.14108 1.01231 -3.09516 -1.04144 1.10302 -3.09548 -0.99701 -1.06292 1.02178 3.12024 3.11205 -1.08645 1.01202 -1.10408 3.09447 0.99587 1.06185 -1.02280 -3.12139 -3.11310 1.08545 -1.01315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000081 0.004537 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.112192e-06 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 1 1 2 2 3 3 4 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 5 7 5 8 6 7 8 10 9 13 14 15 16 17 18 11 12 19 20 21 22 23 24 25 26 27 28 1.467 1.4887 1.4631 1.4888 1.467 1.4887 1.5483 1.5487 1.5483 1.5365 1.535 1.1075 1.1074 1.1074 1.1074 1.1074 1.1075 1.5452 1.5452 1.1068 1.1059 1.1059 1.1059 1.1043 1.1054 1.1027 1.1043 1.1054 1.1027 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 5 6 6 6 7 7 8 1 1 1 2 2 3 1 1 1 4 4 13 2 2 2 4 4 15 3 3 3 4 4 17 5 5 5 11 11 12 4 4 4 20 20 21 9 9 9 23 23 24 9 9 9 26 26 27 1 2 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 12 12 12 12 12 12 6 7 8 7 8 10 8 10 10 2 3 9 3 9 9 4 13 14 13 14 14 4 15 16 15 16 16 4 17 18 17 18 18 11 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.2371 111.3299 111.2398 107.0438 107.064 111.8123 107.0766 111.7284 111.8146 109.9258 109.38 108.9122 109.9114 109.7903 108.8975 109.7324 107.9606 107.8607 110.9881 111.0066 109.1904 109.6883 107.8691 107.8778 111.0466 111.0211 109.2319 109.7316 107.8557 107.9699 110.9862 111.0126 109.1827 110.8271 110.8273 104.9592 111.7624 109.1086 109.1068 111.0897 111.0833 111.0824 107.8272 107.8025 107.8009 110.3933 109.7125 111.1797 108.4211 108.4076 108.6592 110.3913 109.7113 111.1779 108.4201 108.406 108.667 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 7 7 7 10 10 10 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 3 3 3 5 5 5 12 12 12 19 19 19 5 5 5 11 11 11 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 5 5 5 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 2 3 9 4 13 14 1 3 9 4 15 16 1 2 9 4 17 18 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 20 21 22 20 21 22 20 21 22 11 12 19 11 12 19 11 12 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 60.0247 -60.741 -179.6514 0.3463 -120.7371 121.3908 -60.1933 60.2517 -179.9843 -0.0424 -121.1147 121.0041 60.7324 -60.042 179.6519 -0.3306 -121.3468 120.7878 -57.4334 61.8074 -176.5619 57.1101 176.3509 -62.0183 179.8988 -60.8604 60.7703 57.3033 176.439 -61.8273 -57.2318 61.9039 -176.3624 -179.9767 -60.841 60.8927 -57.1194 61.9897 -176.3866 57.4021 176.5112 -61.8651 -179.9066 -60.7975 60.8262 59.8925 179.9157 -60.099 -60.0645 59.9588 179.944 179.935 -60.0417 59.9436 177.221 -58.0902 59.5644 -62.3716 62.3173 179.9719 58.0093 -177.3019 -59.6473 63.2062 -177.3666 -57.1478 -60.9509 58.4763 178.6951 178.2982 -62.2746 57.9442 -63.2687 177.3073 57.0808 60.8883 -58.5358 -178.7623 -178.3598 62.2162 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317001 0.000000 2.311697 2.316998 0.000000 2.437206 2.439346 2.437205 0.000000 1.427163 1.422190 1.427152 2.534040 0.000000 1.451897 2.802378 2.798920 1.547009 2.415215 0.000000 2.800803 1.452991 2.801177 1.546794 2.411023 2.477047 0.000000 2.799298 2.802002 1.451901 1.547007 2.415210 2.477400 2.477048 0.000000 2.424949 2.453406 2.424954 4.073332 1.539645 3.759422 3.778963 3.759435 0.000000 3.798667 3.800487 3.798666 1.517568 4.051606 2.546710 2.546502 2.546707 5.590860 0.000000 3.760929 2.943913 2.877631 4.814735 2.505546 4.919130 4.282251 4.232343 1.527711 6.280923 0.000000 2.877584 2.943962 3.760932 4.814734 2.505555 4.232557 4.282014 4.919149 1.527710 6.280921 2.536653 0.000000 2.041865 3.181090 3.780265 2.225569 3.110268 1.101999 2.752126 3.472957 4.335095 2.876795 5.556398 4.446055 0.000000 2.040951 3.784173 3.178635 2.225769 3.113645 1.102079 3.472857 2.753413 4.323799 2.876391 5.529638 4.905144 1.809955 0.000000 3.782032 2.041451 3.181708 2.225586 3.107418 3.472835 1.102007 2.752685 4.353231 2.876477 4.495767 4.979921 3.810338 4.378666 0.000000 3.180686 2.041518 3.782113 2.225558 3.107053 2.752392 1.102010 3.472793 4.352807 2.876681 4.979956 4.495023 2.567781 3.810523 1.809950 0.000000 3.179648 3.784085 2.040885 2.225795 3.114000 2.753697 3.472899 1.102077 4.324220 2.876190 4.905109 5.530207 3.811806 2.570231 3.810689 4.378664 0.000000 3.780352 3.180070 2.041931 2.225544 3.109891 3.472917 2.751843 1.102001 4.334698 2.877002 4.445368 5.555876 4.378335 3.811650 2.567792 3.810185 1.809958 0.000000 2.633011 3.380129 2.632979 4.502377 2.144805 3.990206 4.552070 3.990407 1.121828 5.984262 2.176477 2.176476 4.669475 4.278724 5.175530 5.174997 4.279388 4.669441 0.000000 4.143815 4.144999 4.610192 2.177963 4.573204 2.819215 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85935 0.93733 0.90490 0.99886 1.15512 1.29999 0.21317 0.30952 0.42727 1.13227 0.85938 0.93635 0.90351 1.02557 1.36163 1.06935 0.25632 0.46664 0.22889 1.13228 0.85935 0.93733 0.90490 0.99866 1.16223 1.29308 0.21289 0.31466 0.42237 1.17427 0.81406 0.72062 0.49364 0.88621 0.86190 0.86117 0.07588 0.00530 0.00542 1.17467 0.81389 0.78473 0.36394 0.94326 0.73131 0.73314 -0.00597 0.06306 0.08902 1.17439 0.81405 0.74393 0.60826 0.70984 0.92661 0.95894 0.05950 0.12550 0.19305 1.17440 0.81404 0.74443 0.60806 0.70610 0.97787 0.91035 0.05561 0.22429 0.09406 1.17439 0.81405 0.74393 0.60828 0.70985 0.92832 0.95723 0.05950 0.12888 0.18971 1.17430 0.81406 0.72711 0.56497 0.82537 0.88398 0.92099 0.05177 0.00603 0.12847 1.17418 0.81427 0.72197 0.72466 0.86949 0.93348 0.93290 0.15295 0.22414 0.22426 1.17421 0.81432 0.72492 0.68938 0.91616 0.88629 0.92383 0.20520 0.16743 0.22382 1.17421 0.81432 0.72492 0.68938 0.91609 0.88804 0.92214 0.20516 0.17036 0.22095 0.51761 0.26721 0.51740 0.26656 0.51744 0.26627 0.51744 0.26628 0.51740 0.26654 0.51761 0.26720 0.50689 0.26899 0.51209 0.26297 0.51209 0.26297 0.51204 0.26249 0.51113 0.25971 0.51575 0.27146 0.51132 0.24647 0.51114 0.25972 0.51575 0.27145 0.51131 0.24646 3.8610 0.0044 -0.4505 3.8872 -65.0867 -74.6806 -74.3903 0.0033 -0.9182 -0.0031 6.2992 -3.2947 -3.0045 0.0033 -0.9182 -0.0031 6.0261 0.3850 6.1237 10.6903 -0.0014 6.0542 9.5518 -0.0853 -2.6091 0.0132 -1773.4880 -486.3118 -346.9411 0.5337 -8.7001 0.5083 -0.9425 0.0589 -1.1967 -381.2026 -351.6265 -141.3269 -0.4621 -2.9372 0.0356 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399084 0.000000 2.394213 2.398851 0.000000 2.483956 2.483604 2.483912 0.000000 1.466990 1.463079 1.466962 2.544470 0.000000 1.488727 2.860876 2.859835 1.548308 2.439372 0.000000 2.862974 1.488760 2.863278 1.548663 2.437534 2.490226 0.000000 2.859771 2.860788 1.488693 1.548303 2.439362 2.490261 2.490748 0.000000 2.442946 2.453077 2.442701 4.079412 1.534996 3.785896 3.793071 3.785720 0.000000 3.856238 3.855253 3.856217 1.536495 4.080964 2.554597 2.553626 2.554629 5.615905 0.000000 3.816881 2.965154 2.905043 4.852476 2.535839 4.974043 4.329500 4.285565 1.545198 6.336319 0.000000 2.906177 2.964599 3.816752 4.852713 2.535848 4.286469 4.328887 4.974062 1.545204 6.336595 2.558469 0.000000 2.111808 3.249625 3.858289 2.202772 3.166933 1.107511 2.751302 3.474425 4.405503 2.827958 5.646855 4.554952 0.000000 2.110403 3.860010 3.250344 2.202897 3.170227 1.107364 3.474605 2.753502 4.403446 2.827461 5.625167 5.012027 1.805298 0.000000 3.861257 2.110583 3.254223 2.203760 3.166383 3.474825 1.107420 2.753697 4.412528 2.827386 4.597220 5.073950 3.789285 4.355961 0.000000 3.252782 2.110702 3.861077 2.203444 3.165730 2.752025 1.107429 3.474999 4.411971 2.827413 5.074686 4.595988 2.548026 3.789371 1.805742 0.000000 3.249678 3.859731 2.110327 2.202651 3.169881 2.752961 3.474844 1.107387 4.402975 2.827417 5.010759 5.625095 3.790753 2.551541 3.790985 4.355610 0.000000 3.858549 3.250181 2.111907 2.203088 3.167370 3.474636 2.752805 1.107522 4.405660 2.828105 4.554389 5.647013 4.355275 3.791242 2.551001 3.790826 1.805241 0.000000 2.615019 3.368511 2.615439 4.487759 2.111473 3.996535 4.544511 3.996749 1.106802 5.990491 2.175400 2.175382 4.722879 4.351603 5.206355 5.205359 4.351445 4.723449 0.000000 4.186964 4.186087 4.670428 2.192416 4.595681 2.818097 2.818092 3.520833 6.102475 1.105902 6.920795 6.582040 2.640275 3.192098 3.193941 2.640692 3.841037 3.842242 6.550543 0.000000 4.670394 4.185192 4.187585 2.192336 4.595597 3.520761 2.817154 2.819229 6.102324 1.105902 6.581607 6.920225 3.841337 3.841771 2.639633 3.192947 3.194043 2.641631 6.550949 1.787424 0.000000 4.186854 4.669899 4.186092 2.192329 4.597156 2.819631 3.520174 2.818437 6.100124 1.105907 6.901593 6.902615 3.195543 2.641454 3.841232 3.841592 2.640059 3.193527 6.290242 1.787147 1.787130 0.000000 4.165938 2.657175 3.323691 4.854947 2.814291 5.169254 4.004657 4.490062 2.190017 6.267517 1.104255 2.820058 5.716271 5.974500 4.121823 4.663172 5.382391 4.605229 3.095758 6.765368 6.407203 6.980801 0.000000 4.617069 3.974083 3.894953 5.909819 3.492020 5.896690 5.388536 5.327078 2.182130 7.410791 1.105365 2.790242 6.533945 6.500043 5.674148 6.068423 5.974670 5.613975 2.522697 7.976008 7.682704 7.946912 1.792381 0.000000 4.117641 3.328054 2.547012 4.782079 2.777055 5.103597 4.465312 3.893462 2.198821 6.187902 1.102705 3.521337 5.927766 5.630592 4.582655 5.374941 4.532677 4.012577 2.515311 6.918487 6.328426 6.666218 1.790072 1.793803 0.000000 3.326004 2.657081 4.165753 4.855960 2.814788 4.492183 4.004676 5.169519 2.190002 6.268627 2.819529 1.104263 4.607258 5.384714 4.662287 4.121909 5.974769 5.716503 3.095746 6.409117 6.764980 6.982673 2.631201 3.155843 3.834795 0.000000 3.895527 3.973970 4.616850 5.909974 3.491997 5.327595 5.388259 5.896594 2.182121 7.410984 2.790699 1.105367 5.614236 5.975412 6.068223 5.673294 6.499685 6.534119 2.522269 7.683065 7.975561 7.947634 3.157362 2.565945 3.799282 1.792377 0.000000 2.547735 3.326306 4.117632 4.781659 2.776514 3.893843 4.463294 5.103500 2.198804 6.187504 3.521333 1.102707 4.012350 4.533796 5.372869 4.579314 5.630631 5.927709 2.515680 6.327544 6.917228 6.667263 3.834914 3.799246 4.371300 1.790061 1.793894 0.000000 1.9120391 0.6961270 0.6551617 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5271 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.192272452625 -577.274458684914 -0.082186232289 -577.455322007653 -0.180863322739 -577.457262613964 -0.001940606311 -577.460101985574 -0.002839371610 -577.460145299381 -0.000043313806 -577.460150829265 -0.000005529885 -577.460072120619 0.000078708646 -577.460072357716 -0.000000237097 -577.460072404212 -0.000000046496 -577.460072468470 -0.000000064258 -577.460072469849 -0.000000001379 -577.460072469963 -0.000000000114 -577.460072469959 0.000000000004 -577.460072470 14 5.752763538707e+02 -3.007621331880e+03 1.025789662018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51903793e+00 1.73381747e-03 -1.77258008e-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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021233521 -0.023068076 0.014823627 -0.027045004 0.000394422 -0.023440605 -0.021228687 0.022612067 0.015533106 0.004095581 0.000017108 0.000028471 -0.002665400 -0.000152453 0.007647496 0.002610686 -0.000284147 -0.000201628 0.002443278 -0.000013712 -0.000992044 0.002582969 0.000299230 -0.000229442 0.004726435 -0.000079771 0.005979635 0.006457015 0.000001571 -0.000868465 0.000998525 0.008423421 -0.001452091 0.000982928 -0.008396479 -0.001701455 0.008541989 -0.001064929 -0.001958756 0.008680232 0.000328571 0.000416456 0.008400501 0.001427574 -0.001222746 0.008419389 -0.001395061 -0.001240502 0.008675509 -0.000368856 0.000417635 0.008555971 0.001145689 -0.001902559 0.003810688 0.000132023 -0.009045029 0.000641562 -0.004726407 -0.002893484 0.000640800 0.004809660 -0.002746312 0.001416120 -0.000072306 0.005329465 0.000841085 -0.001752642 -0.004098511 -0.006942056 -0.001200113 0.001791308 0.000842659 0.002390848 0.002169925 0.000836170 0.001882762 -0.004051116 -0.006935565 0.001157781 0.001824298 0.000850140 -0.002447776 0.002083321 0.027045004 0.007600788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.470361893825 -577.470382288549 -0.000020394724 -577.470381377346 0.000000911203 -577.470386419870 -0.000005042524 -577.470386490793 -0.000000070922 -577.470386495363 -0.000000004570 -577.470386496113 -0.000000000750 -577.470386496125 -0.000000000013 -577.470386496136 -0.000000000011 -577.470386496 9 5.746614897581e+02 -2.986335418208e+03 1.015556331186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.767454 -18.766406 -18.766384 -10.037516 -9.954543 -9.953843 -9.953839 -9.941085 -9.912433 -9.897595 -9.864739 -9.864724 -1.000969 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85924 0.94651 0.92354 0.98348 1.13294 1.28870 0.23197 0.31885 0.42764 1.13241 0.85925 0.94570 0.92263 1.00833 1.35562 1.04344 0.26938 0.46473 0.24594 1.13241 0.85924 0.94650 0.92353 0.98331 1.14038 1.28146 0.23176 0.32341 0.42327 1.17430 0.81404 0.72049 0.49590 0.87586 0.86034 0.86003 0.07663 0.02701 0.02776 1.17478 0.81382 0.78264 0.40410 0.93092 0.71572 0.71679 -0.00411 0.06975 0.09446 1.17443 0.81406 0.74141 0.61460 0.70441 0.92144 0.95180 0.05487 0.12382 0.17948 1.17443 0.81406 0.74176 0.61407 0.69994 0.97066 0.90652 0.04943 0.20664 0.09829 1.17443 0.81406 0.74141 0.61462 0.70442 0.92318 0.95006 0.05487 0.12676 0.17649 1.17431 0.81406 0.72664 0.57376 0.82353 0.87727 0.92592 0.05406 0.01352 0.13109 1.17422 0.81427 0.72098 0.73169 0.85990 0.92862 0.92794 0.14955 0.22071 0.22053 1.17424 0.81433 0.72431 0.69685 0.90737 0.88050 0.92050 0.19929 0.16699 0.22311 1.17424 0.81433 0.72431 0.69685 0.90729 0.88236 0.91872 0.19928 0.16989 0.22024 0.51494 0.27844 0.51487 0.27775 0.51488 0.27793 0.51488 0.27800 0.51486 0.27781 0.51492 0.27839 0.51274 0.25989 0.50870 0.26908 0.50870 0.26906 0.50868 0.26874 0.50886 0.26427 0.51150 0.28240 0.50976 0.24998 0.50885 0.26428 0.51150 0.28238 0.50976 0.25001 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.245272 -0.247418 -0.245268 0.067626 0.301122 -0.280310 -0.275806 -0.280299 -0.114144 -0.748413 -0.707512 -0.707519 0.206625 0.207387 0.207191 0.207119 0.207323 0.206690 0.227375 0.222226 0.222245 0.222583 0.226869 0.206104 0.240260 0.226867 0.206127 0.240224 0.00000 1.58569719e+00 1.72170461e-03 -1.80760020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0304 0.0044 -0.4594 4.0565 -64.0961 -75.2275 -74.9641 0.0035 -1.0155 -0.0016 7.3332 -3.7983 -3.5349 0.0035 -1.0155 -0.0016 9.3310 0.3958 5.2651 12.0176 -0.0017 6.0653 10.7406 -0.0697 -2.8347 0.0162 -1808.3058 -497.8657 -357.3390 0.5747 -10.9208 0.5895 -0.9589 -1.8309 -1.2590 -388.0939 -357.4456 -145.2302 -0.4927 -4.6258 0.0170 0 -577.4703865 3.398E-9 1.678E-4 5.4520292,-2.8239198,-2.6281093,0.0025797,-0.754965,-0.0011537 C01 [X(C9H16O3)] 1.5856972 0.0017217 -0.18076 @ -0.000274533 0.000170149 -0.000134159 -0.000130877 -0.000003723 -0.000013253 -0.000275330 -0.000149245 -0.000152880 -0.000698196 0.000001368 0.000057530 0.000008563 -0.000011365 0.000262455 0.000595556 0.000041891 -0.000083613 0.000453061 0.000006328 0.000031521 0.000590750 -0.000051048 -0.000073571 0.000506621 -0.000001422 0.000013747 0.000293577 0.000003657 -0.000030896 -0.000081125 -0.000018914 -0.000024800 -0.000080776 0.000016167 -0.000028865 -0.000164673 0.000021182 0.000061672 -0.000176087 -0.000052028 -0.000019991 -0.000170440 -0.000044078 -0.000006861 -0.000167992 0.000052334 -0.000007932 -0.000172050 0.000044312 -0.000013732 -0.000169674 -0.000020522 0.000071460 -0.000012626 -0.000003956 0.000047781 -0.000045247 0.000060552 0.000031976 -0.000046935 -0.000059786 0.000028028 -0.000055566 0.000004172 -0.000080799 0.000014324 0.000031218 0.000081675 0.000098400 0.000025499 -0.000007816 0.000022591 -0.000000901 -0.000034367 0.000015701 -0.000032931 0.000076354 0.000099174 -0.000028605 -0.000011473 0.000023807 -0.000000302 -0.000039189 156.09449999999998 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000198397 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24832.inp" -scrdir="/scratch/" chk=000198397-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 000198397 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 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000664 0.000166 0.005963 0.001918 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.691385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.6472153941 152 352 152 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399084 0.000000 2.394213 2.398851 0.000000 2.483955 2.483603 2.483912 0.000000 1.466989 1.463079 1.466962 2.544470 0.000000 1.488727 2.860875 2.859835 1.548307 2.439372 0.000000 2.862975 1.488760 2.863279 1.548664 2.437533 2.490226 0.000000 2.859771 2.860788 1.488693 1.548304 2.439361 2.490261 2.490749 0.000000 2.442946 2.453077 2.442701 4.079412 1.534996 3.785896 3.793071 3.785720 0.000000 3.856238 3.855254 3.856218 1.536496 4.080964 2.554597 2.553626 2.554630 5.615906 0.000000 3.816881 2.965153 2.905043 4.852476 2.535839 4.974042 4.329499 4.285564 1.545197 6.336319 0.000000 2.906177 2.964599 3.816752 4.852713 2.535848 4.286469 4.328887 4.974062 1.545203 6.336595 2.558469 0.000000 2.111808 3.249625 3.858289 2.202772 3.166933 1.107511 2.751302 3.474425 4.405503 2.827958 5.646855 4.554952 0.000000 2.110403 3.860011 3.250344 2.202897 3.170227 1.107364 3.474606 2.753502 4.403447 2.827462 5.625167 5.012027 1.805299 0.000000 3.861256 2.110583 3.254223 2.203760 3.166382 3.474824 1.107419 2.753697 4.412528 2.827386 4.597220 5.073949 3.789285 4.355961 0.000000 3.252782 2.110703 3.861077 2.203444 3.165730 2.752025 1.107430 3.475000 4.411971 2.827413 5.074686 4.595989 2.548026 3.789371 1.805742 0.000000 3.249677 3.859730 2.110326 2.202651 3.169880 2.752961 3.474844 1.107386 4.402974 2.827417 5.010759 5.625094 3.790752 2.551541 3.790984 4.355610 0.000000 3.858549 3.250180 2.111907 2.203088 3.167370 3.474636 2.752805 1.107522 4.405660 2.828105 4.554389 5.647013 4.355275 3.791242 2.551000 3.790825 1.805240 0.000000 2.615019 3.368511 2.615438 4.487759 2.111474 3.996534 4.544511 3.996749 1.106803 5.990491 2.175400 2.175382 4.722879 4.351603 5.206354 5.205360 4.351444 4.723449 0.000000 4.186964 4.186087 4.670429 2.192416 4.595680 2.818097 2.818093 3.520834 6.102476 1.105902 6.920795 6.582040 2.640275 3.192099 3.193941 2.640692 3.841037 3.842242 6.550543 0.000000 4.670393 4.185192 4.187585 2.192336 4.595596 3.520760 2.817154 2.819229 6.102324 1.105901 6.581606 6.920225 3.841337 3.841771 2.639633 3.192947 3.194042 2.641630 6.550948 1.787425 0.000000 4.186854 4.669898 4.186092 2.192329 4.597156 2.819631 3.520175 2.818437 6.100124 1.105907 6.901593 6.902615 3.195543 2.641454 3.841232 3.841592 2.640059 3.193526 6.290242 1.787148 1.787129 0.000000 4.165938 2.657175 3.323691 4.854946 2.814291 5.169254 4.004656 4.490061 2.190017 6.267517 1.104256 2.820058 5.716272 5.974500 4.121823 4.663172 5.382390 4.605229 3.095759 6.765367 6.407202 6.980801 0.000000 4.617068 3.974083 3.894953 5.909819 3.492019 5.896690 5.388536 5.327078 2.182129 7.410791 1.105365 2.790241 6.533945 6.500043 5.674148 6.068423 5.974669 5.613975 2.522697 7.976008 7.682703 7.946911 1.792381 0.000000 4.117641 3.328054 2.547012 4.782079 2.777055 5.103597 4.465312 3.893462 2.198821 6.187902 1.102706 3.521337 5.927766 5.630592 4.582655 5.374941 4.532677 4.012577 2.515312 6.918487 6.328426 6.666218 1.790072 1.793803 0.000000 3.326004 2.657081 4.165753 4.855960 2.814788 4.492183 4.004676 5.169518 2.190002 6.268628 2.819529 1.104263 4.607259 5.384714 4.662287 4.121909 5.974768 5.716503 3.095746 6.409117 6.764980 6.982673 2.631202 3.155843 3.834795 0.000000 3.895527 3.973970 4.616850 5.909974 3.491998 5.327596 5.388260 5.896595 2.182121 7.410985 2.790699 1.105367 5.614237 5.975413 6.068223 5.673295 6.499684 6.534120 2.522270 7.683065 7.975561 7.947634 3.157363 2.565945 3.799283 1.792377 0.000000 2.547734 3.326305 4.117632 4.781658 2.776514 3.893843 4.463293 5.103499 2.198804 6.187504 3.521333 1.102707 4.012350 4.533796 5.372868 4.579314 5.630630 5.927709 2.515680 6.327544 6.917227 6.667262 3.834914 3.799246 4.371300 1.790060 1.793894 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,10,6,7,8,9,4,5,1,2,3/E:(1,2)(4,5,6)(10,11,12)/rA:28OOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;s1s2s3;s1s4;s2s4;s3s4;s5;s4;s9;s9;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9120391 0.6961270 0.6551617 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= 5460 NPrTT= 27328 LenC2= 5271 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.214041044708 -577.286950153160 -0.072909108452 -577.462820654545 -0.175870501386 -577.466956150358 -0.004135495813 -577.470444861201 -0.003488710843 -577.470533699902 -0.000088838701 -577.470540640687 -0.000006940785 -577.470541945358 -0.000001304672 -577.470389382518 0.000152562840 -577.470389665545 -0.000000283027 -577.470389647015 0.000000018530 -577.470389690553 -0.000000043538 -577.470389692196 -0.000000001643 -577.470389692247 -0.000000000051 -577.470389692258 -0.000000000011 -577.470389692 15 5.746614804959e+02 -2.986335427610e+03 1.015556342028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 9.58D+01 3.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 1.46D+01 6.71D-01. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 6.78D-02 5.03D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 1.61D-05 6.78D-04. 43 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.10D-09 3.40D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 9.19D-14 3.47D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.15D-09 XBig12= 1.05D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.065 0.001 94.174 -0.387 0.000 89.122 172.169 0.006 152.961 -1.588 0.002 152.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1223.100S Fri Nov 3 15:56:29 2017 -18.76746 -18.76641 -18.76638 -10.03752 -9.95454 -9.95384 -9.95384 -9.94109 -9.91243 -9.89760 -9.86474 -9.86472 -1.00097 -0.90875 -0.90755 -0.77481 -0.71024 -0.64509 -0.62497 -0.62403 -0.59443 -0.58351 -0.52171 -0.47666 -0.47300 -0.45279 -0.41843 -0.41464 -0.41139 -0.38414 -0.37610 -0.37467 -0.36754 -0.36690 -0.34287 -0.33971 -0.32880 -0.31877 -0.31027 -0.29472 -0.29103 -0.27797 -0.27693 -0.26958 -0.22372 -0.22266 -0.19600 0.03452 0.05771 0.05788 0.06815 0.09416 0.11557 0.11560 0.11789 0.13060 0.13272 0.13415 0.13650 0.14018 0.15143 0.15644 0.16423 0.17444 0.17686 0.19132 0.19180 0.19228 0.19657 0.20481 0.21840 0.22307 0.22895 0.23333 0.23381 0.24293 0.26329 0.26463 0.28012 0.29602 0.29845 0.32228 0.32313 0.32551 0.33899 0.34968 0.37913 0.38420 0.39220 0.39302 0.39355 0.39696 0.40469 0.43803 0.45676 0.46537 0.47673 0.48536 0.51022 0.54566 0.57307 0.58416 0.64400 0.70621 0.80700 0.82455 0.83322 0.84690 0.91133 0.91329 0.91624 0.92764 0.93863 0.96942 0.97537 1.02162 1.03250 1.03876 1.04313 1.05024 1.10556 1.11351 1.12248 1.14246 1.14620 1.14691 1.15323 1.16518 1.19946 1.20779 1.21442 1.25407 1.26351 1.28422 1.32699 1.36135 1.41281 1.76063 1.78775 2.00987 22.41917 22.52594 22.57279 22.57632 22.60215 22.61161 22.64056 22.65525 22.68900 41.56056 41.58151 41.66750 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 O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.245262 -0.247415 -0.245280 0.067587 0.301103 -0.280318 -0.275796 -0.280240 -0.114147 -0.748404 -0.707514 -0.707510 0.206629 0.207389 0.207195 0.207117 0.207317 0.206676 0.227374 0.222227 0.222243 0.222583 0.226871 0.206106 0.240258 0.226862 0.206124 0.240225 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.245262 -0.247415 -0.245280 0.067587 0.301103 0.133701 0.138516 0.133753 0.113227 -0.081352 -0.034279 -0.034299 0.00000 -1.58481342e+00 -1.19153697e-04 1.88339266e-01 1.22065015e+02 1.04655764e-03 9.41743628e+01 -3.86579154e-01 -6.64499417e-05 8.91217190e+01 -105.4863 -18.1776 -0.0005 0.0006 0.0009 11.9862 13.8009 68.3165 148.9597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -105.3360 68.1563 148.9578 159.3677 188.1128 201.5676 232.3085 245.2351 250.8430 297.9297 330.7504 357.1901 389.7860 415.1201 461.7495 468.7601 525.9987 555.4746 557.1683 628.6008 702.4219 832.3943 839.3237 867.4416 897.1024 917.0661 919.7203 925.5838 933.1684 941.7605 943.8654 968.3302 1002.2134 1024.4956 1025.5102 1096.1326 1143.6092 1145.0373 1145.4574 1152.1148 1169.7500 1177.2296 1255.1949 1289.5010 1289.8289 1306.1600 1323.4993 1326.5171 1348.7240 1371.3679 1374.7748 1393.8018 1401.4428 1461.4705 1470.3261 1470.7983 1474.4331 1478.5802 1478.9116 1481.4812 1494.0121 1499.1803 2972.8128 2973.7723 2974.3971 2982.5020 2987.4038 2990.8236 3016.3044 3028.0404 3037.2836 3038.4742 3071.7639 3072.1641 3080.8269 3087.4515 3099.9697 3104.3380 2.9382 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