Gaussian 09 GINC-KIMIK2026 CBGUSER 000149503 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3008.inp" -scrdir="/scratch/" chk=000149503.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149503 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 15 5 35 12 14 31 15 34 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 28 29 30 15 32 33 1.228 1.2287 1.4013 0.9723 1.3873 1.4446 1.0159 1.3738 1.0134 1.5304 1.5292 1.0967 1.0968 1.5303 1.0966 1.0967 1.527 1.0973 1.0971 1.5302 1.0972 1.0972 1.5185 1.0966 1.0965 1.5209 1.0966 1.0965 1.0946 1.0944 1.0945 1.5125 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 12 12 14 3 3 15 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 1 1 4 11 11 11 28 28 29 4 4 4 15 15 32 2 2 5 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 35 14 31 31 15 34 34 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 4 10 10 28 29 30 29 30 30 15 32 33 32 33 33 5 14 14 100.1863 122.9022 119.2755 117.8132 115.7641 117.0751 126.7835 111.337 109.6382 109.5021 109.6348 109.4762 107.1584 111.2172 109.7335 109.6338 109.5718 109.4049 107.1913 111.3582 109.5931 109.7528 109.5845 109.7222 106.7183 113.3392 109.3986 109.1162 109.0875 108.9384 106.7489 112.4759 109.9696 109.9634 108.0757 108.2888 107.9375 113.5396 109.329 109.3101 108.6444 108.9651 106.8341 125.2162 123.2243 111.5594 110.8846 110.3514 110.8524 108.1711 108.2939 108.1907 109.4981 109.4714 108.3051 111.1922 108.9339 109.3876 125.0365 123.2442 111.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 35 35 14 14 31 31 12 12 12 31 31 31 3 3 34 34 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 4 4 32 32 33 33 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 5 5 12 12 12 12 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 34 1 10 1 10 15 32 33 15 32 33 2 14 2 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 4 1 4 1 4 28 29 30 28 29 30 28 29 30 2 5 2 5 2 5 96.1897 -90.377 0.0085 -179.904 178.8858 -1.0267 89.9906 -32.146 -151.3436 -88.9021 148.9613 29.7637 0.0001 -177.4676 -172.6954 9.8368 -178.4529 60.1461 -57.3286 60.0524 -61.3487 -178.8234 -57.2493 -178.6504 63.8749 178.6315 57.2166 -59.6718 -59.8718 178.7134 61.825 57.4128 -64.002 179.1096 179.0033 -59.0233 57.4256 -59.5013 62.4722 178.9211 57.745 179.7184 -63.8327 -178.4182 -57.9146 60.8115 -56.9984 63.5053 -177.7687 59.8673 -179.6291 -60.903 -177.0737 -55.5839 61.0379 60.7795 -177.7307 -61.1089 -55.3965 66.0933 -177.2848 0.0914 -179.9941 -121.497 58.4175 121.8188 -58.2667 60.2564 -179.9062 -60.0651 -61.615 58.2224 178.0634 -177.6635 -57.8261 62.015 33.2275 -149.2516 154.3284 -28.1507 -85.0476 92.4733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 6806 LenP2D= 21727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00190 0.00247 0.00308 0.00367 0.00370 0.00407 0.00486 0.00628 0.01153 0.01446 0.01576 0.02344 0.02819 0.03466 0.03485 0.03532 0.03545 0.03633 0.03802 0.04175 0.04805 0.04819 0.04839 0.04852 0.04867 0.05450 0.05540 0.05591 0.05637 0.06222 0.07001 0.08318 0.08373 0.08428 0.08439 0.08449 0.09416 0.10063 0.12112 0.12232 0.12253 0.12279 0.12287 0.12916 0.14000 0.15153 0.15696 0.15980 0.16008 0.16019 0.18562 0.19878 0.21304 0.21611 0.21899 0.21916 0.21946 0.22296 0.22388 0.23936 0.24982 0.25763 0.27339 0.29365 0.29387 0.29435 0.29700 0.29752 0.30050 0.30370 0.32200 0.33957 0.33981 0.34001 0.34009 0.34020 0.34033 0.34044 0.34059 0.34062 0.34070 0.34082 0.34140 0.34278 0.34293 0.34310 0.34344 0.34433 0.37540 0.41863 0.44854 0.45373 0.47115 0.51066 0.52945 0.65121 0.81125 0.90308 RFO step: Lambda=-1.59241022D-08. 1 2 3 0.00139947 0.00000102 0.00000000 0.00000098 0.00000065 0.00000065 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.41694 2.42488 2.71603 1.91073 2.61046 2.78969 1.92917 2.57756 1.95303 2.92046 2.91802 2.09855 2.09787 2.92045 2.09779 2.09737 2.93060 2.09035 2.09504 2.92121 2.09846 2.09793 2.88084 2.09323 2.09294 2.91772 2.09617 2.09616 2.09091 2.08913 2.09102 2.90690 2.08843 2.07993 1.76564 2.12458 2.08496 2.07300 2.05608 2.02546 2.18508 1.96984 1.90589 1.90725 1.91632 1.90543 1.85560 1.97565 1.90832 1.90701 1.90757 1.90707 1.85429 1.96117 1.92141 1.91467 1.88964 1.91076 1.86348 1.97659 1.90984 1.90779 1.90568 1.90598 1.85395 1.95148 1.89516 1.92482 1.87594 1.94083 1.87264 1.97127 1.90517 1.90518 1.91221 1.91221 1.85409 2.11082 2.13202 2.04033 1.93690 1.94651 1.93741 1.88117 1.87789 1.88117 1.98684 1.89100 1.90160 1.91079 1.86600 1.90648 2.10404 2.17199 2.00686 0.07012 3.02737 -0.04746 3.08900 3.05512 -0.09161 1.32073 -0.80941 -2.88182 -1.78211 2.37093 0.29853 -0.06020 3.10614 -2.99890 0.16744 -3.10649 1.04565 -0.97704 1.04014 -1.09090 -3.11359 -0.98289 -3.11393 1.14656 -3.11229 1.06326 -0.98247 -0.98159 -3.08923 1.14822 1.04627 -1.06136 -3.10709 -3.12625 -0.99589 1.02768 -0.99479 1.13557 -3.12405 1.02752 -3.12531 -1.10174 -3.01094 -0.94409 1.10318 -0.88512 1.18173 -3.05418 1.14020 -3.07613 -1.02885 -3.13317 -1.00142 1.01826 1.01734 -3.13410 -1.11441 -1.00290 1.12884 -3.13465 0.95321 -2.18318 -1.12505 2.02175 3.11329 -0.02310 1.04212 3.13979 -1.04536 -1.08567 1.01200 3.11003 -3.11327 -1.01559 1.08244 1.96598 -1.20146 -2.19803 0.91772 -0.13479 2.98096 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 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 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00000 0.00007 0.00005 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 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-0.00021 -0.00018 -0.00016 -0.00012 -0.00009 -0.00019 -0.00015 -0.00012 -0.00061 -0.00063 -0.00063 -0.00057 -0.00058 -0.00058 -0.00054 -0.00055 -0.00055 0.00101 0.00109 0.00095 0.00102 0.00090 0.00098 0.00011 0.00011 0.00009 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 -0.00182 -0.00163 -0.00198 -0.00178 -0.00174 -0.00155 2.41699 2.42491 2.71601 1.91079 2.61043 2.78972 1.92918 2.57767 1.95313 2.92049 2.91796 2.09855 2.09786 2.92041 2.09780 2.09736 2.93064 2.09035 2.09505 2.92124 2.09846 2.09792 2.88081 2.09320 2.09295 2.91771 2.09616 2.09616 2.09090 2.08913 2.09102 2.90685 2.08840 2.07992 1.76558 2.12457 2.08496 2.07302 2.05593 2.02551 2.18462 1.96980 1.90588 1.90724 1.91634 1.90549 1.85558 1.97567 1.90829 1.90699 1.90755 1.90713 1.85428 1.96121 1.92146 1.91462 1.88963 1.91072 1.86347 1.97661 1.90981 1.90785 1.90564 1.90596 1.85395 1.95144 1.89522 1.92476 1.87596 1.94083 1.87267 1.97126 1.90520 1.90516 1.91219 1.91224 1.85409 2.11076 2.13207 2.04034 1.93692 1.94650 1.93740 1.88115 1.87789 1.88117 1.98653 1.89102 1.90162 1.91085 1.86613 1.90659 2.10402 2.17210 2.00678 0.07076 3.02493 -0.04727 3.08911 3.05522 -0.09158 1.32067 -0.80935 -2.88190 -1.78208 2.37108 0.29853 -0.06097 3.10518 -2.99634 0.16982 -3.10777 1.04440 -0.97825 1.03887 -1.09214 -3.11479 -0.98413 -3.11514 1.14539 -3.11276 1.06273 -0.98299 -0.98210 -3.08978 1.14767 1.04579 -1.06190 -3.10762 -3.12673 -0.99642 1.02717 -0.99530 1.13501 -3.12459 1.02701 -3.12587 -1.10228 -3.01119 -0.94429 1.10301 -0.88528 1.18162 -3.05427 1.14001 -3.07628 -1.02897 -3.13378 -1.00205 1.01764 1.01677 -3.13469 -1.11500 -1.00344 1.12829 -3.13521 0.95422 -2.18209 -1.12410 2.02277 3.11419 -0.02212 1.04223 3.13990 -1.04527 -1.08558 1.01210 3.11012 -3.11317 -1.01549 1.08253 1.96416 -1.20309 -2.20000 0.91594 -0.13653 2.97941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.005930 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.302418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 15 5 35 12 14 31 15 34 7 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27 28 29 30 15 32 33 1.279 1.2832 1.4373 1.0111 1.3814 1.4762 1.0209 1.364 1.0335 1.5454 1.5441 1.1105 1.1101 1.5454 1.1101 1.1099 1.5508 1.1062 1.1086 1.5458 1.1105 1.1102 1.5245 1.1077 1.1075 1.544 1.1092 1.1092 1.1065 1.1055 1.1065 1.5383 1.1051 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 12 12 14 3 3 15 7 7 7 8 8 16 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 1 1 4 11 11 11 28 28 29 4 4 4 15 15 32 2 2 5 3 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 35 14 31 31 15 34 34 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 4 10 10 28 29 30 29 30 30 15 32 33 32 33 33 5 14 14 101.1636 121.7293 119.4596 118.7743 117.8045 116.0502 125.1958 112.8636 109.1992 109.2771 109.7973 109.173 106.3181 113.1963 109.3387 109.2635 109.2956 109.2672 106.243 112.3667 110.0885 109.7026 108.2685 109.4784 106.7695 113.2504 109.4255 109.3081 109.1873 109.2045 106.2236 111.8117 108.5846 110.2842 107.4833 111.2016 107.2946 112.9453 109.1585 109.1588 109.5617 109.5617 106.2317 120.9409 122.1559 116.9025 110.9762 111.5267 111.0051 107.7828 107.5951 107.7834 113.8377 108.3466 108.9536 109.4804 106.914 109.2333 120.5528 124.4459 114.9846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 35 35 14 14 31 31 12 12 12 31 31 31 3 3 34 34 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 9 26 26 26 27 27 27 4 4 32 32 33 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 12 12 12 12 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 34 1 10 1 10 15 32 33 15 32 33 2 14 2 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 4 1 4 1 4 28 29 30 28 29 30 28 29 30 2 5 2 5 2 4.0174 173.4558 -2.7194 176.9865 175.0452 -5.2489 75.6721 -46.376 -165.1161 -102.1074 135.8445 17.1044 -3.4495 177.9684 -171.8242 9.5937 -177.9887 59.9116 -55.9801 59.5958 -62.5039 -178.3956 -56.3155 -178.4152 65.6931 -178.321 60.9205 -56.2914 -56.2412 -176.9997 65.7884 59.947 -60.8115 -178.0234 -179.1211 -57.0605 58.8816 -56.9973 65.0633 -178.9946 58.8724 -179.0671 -63.125 -172.5142 -54.0922 63.2078 -50.7137 67.7083 -174.9916 65.3289 -176.2491 -58.949 -179.5174 -57.3774 58.3423 58.2891 -179.5708 -63.8512 -57.4622 64.6779 -179.6025 54.6152 -125.0868 -64.4604 115.8376 178.3785 -1.3235 59.7089 179.897 -59.8946 -62.2046 57.9835 178.1918 -178.3771 -58.189 62.0194 112.6424 -68.8383 -125.9377 52.5816 -7.7227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060529 0.000000 5.179966 2.700399 0.000000 2.323265 2.772908 4.717402 0.000000 4.121558 2.309760 1.401270 3.568255 0.000000 4.318231 6.804726 8.837373 4.927736 7.964655 0.000000 5.197820 8.039409 9.864739 6.246459 9.042604 1.530446 0.000000 2.801500 5.712793 7.523964 3.757589 6.599801 1.529219 2.526635 0.000000 6.647420 9.190689 11.177527 7.452342 10.386609 2.525737 1.530318 3.885853 0.000000 2.420183 4.533065 6.602963 2.403898 5.613713 2.524085 3.884471 1.526970 5.049301 0.000000 7.714491 10.468361 12.296658 8.780904 11.545072 3.905888 2.557078 5.083066 1.530160 6.395273 0.000000 1.228016 3.602826 5.316660 1.387323 4.229446 3.884775 5.057887 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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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|34 H 1S|2S|35 H 1S|2S 1.13245 0.85925 0.97126 0.83979 1.31269 1.03707 1.05815 0.44063 0.35561 0.22329 1.13248 0.85921 0.97611 0.83259 1.15739 1.17851 1.06117 0.39777 0.35042 0.26773 1.13251 0.85920 0.96888 0.92988 1.06697 1.00562 1.32210 0.26389 0.33732 0.45323 1.15912 0.83118 0.82292 0.69033 0.95028 1.17274 1.00558 0.07861 0.45057 0.18332 1.15922 0.83109 0.83893 0.68741 1.07328 0.94131 1.05576 0.32289 0.19504 0.23891 1.17426 0.81419 0.72455 0.60415 0.87206 0.91380 0.88883 0.05129 0.18735 0.14782 1.17426 0.81420 0.72547 0.60294 0.86919 0.91699 0.88837 0.05011 0.20127 0.14545 1.17425 0.81422 0.72502 0.60389 0.85661 0.92903 0.89312 0.03853 0.22189 0.11885 1.17427 0.81421 0.72637 0.59566 0.87011 0.91387 0.88784 0.04500 0.18501 0.14712 1.17421 0.81413 0.72468 0.64663 0.87560 0.92324 0.90603 0.10967 0.21954 0.19624 1.17426 0.81426 0.72606 0.58831 0.86606 0.91746 0.89097 0.05063 0.19474 0.14736 1.17452 0.81407 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509852 0.000000 3.965672 2.692780 0.000000 2.315355 3.496692 4.397059 0.000000 2.762756 2.299231 1.437260 3.081566 0.000000 4.448615 8.223721 8.052768 4.925267 6.981367 0.000000 5.451029 9.497982 9.246948 6.146312 8.141133 1.545443 0.000000 3.029203 6.925510 6.810565 3.613758 5.638429 1.544147 2.574334 0.000000 6.847463 10.799123 10.509101 7.466986 9.475335 2.580360 1.545437 3.958188 0.000000 2.456679 5.662307 5.712036 2.477500 4.590979 2.571361 3.955520 1.550807 5.151712 0.000000 7.971408 12.078555 11.743130 8.713209 10.680650 3.963774 2.581491 5.155745 1.545836 6.499606 0.000000 1.278988 4.389304 4.476693 1.381396 3.216056 3.919964 5.118991 2.546737 6.461757 1.524473 7.699185 0.000000 9.341527 13.372193 13.011412 10.023689 12.003388 5.156096 3.959930 6.497691 2.575750 7.727444 1.543992 9.021761 0.000000 2.820371 2.499164 3.782587 1.476239 2.449318 6.274164 7.393407 4.858864 8.786147 3.865554 9.957263 2.496491 11.324759 0.000000 3.252661 1.283191 2.398972 2.526076 1.363987 7.145345 8.356635 5.784894 9.701399 4.625973 10.935911 3.243348 12.263951 1.538267 0.000000 5.025378 8.342955 8.469149 5.004382 7.377981 1.110506 2.179539 2.186135 2.820807 2.790198 4.254188 4.243810 5.284206 6.428480 7.363164 0.000000 4.591809 8.346923 7.905928 5.284033 6.988070 1.110147 2.180283 2.177797 2.796164 2.809703 4.247469 4.174695 5.261260 6.635827 7.296702 1.777195 0.000000 5.677723 9.593470 9.580205 6.153258 8.371273 2.181049 1.110104 2.818250 2.180485 4.247225 2.803006 5.281491 4.246987 7.335678 8.456194 2.524505 3.096147 0.000000 5.264967 9.571003 9.060318 6.356954 8.000902 2.179908 1.109881 2.786049 2.179951 4.243197 2.817157 5.199277 4.251070 7.487235 8.370100 3.094866 2.545932 1.775788 0.000000 2.677862 7.011246 6.527673 3.962647 5.416782 2.186631 2.835915 1.106168 4.261014 2.168893 5.303842 2.700935 6.695315 5.006402 5.794140 3.103217 2.520776 3.193156 2.593715 0.000000 3.378526 7.045223 7.231647 3.617314 5.939312 2.183528 2.794594 1.108648 4.252087 2.186483 5.268639 2.836445 6.682521 4.753865 5.910424 2.559150 3.096178 2.582153 3.082288 1.777743 0.000000 7.240769 10.896168 10.831266 7.528369 9.774769 2.804410 2.182430 4.255731 1.110456 5.265409 2.179692 6.668883 2.804938 8.908533 9.869628 2.588239 3.102481 2.544574 3.097009 4.800894 4.472561 0.000000 6.929201 10.888991 10.386227 7.706747 9.469944 2.816717 2.180702 4.242131 1.110178 5.276079 2.179708 6.614365 2.798596 9.042628 9.806973 3.164292 2.575069 3.096141 2.528972 4.428659 4.781652 1.776082 0.000000 2.782714 5.879798 5.571087 3.151202 4.668668 2.755014 4.215356 2.174148 5.219856 1.107688 6.643045 2.136731 7.755926 4.466905 4.905648 3.043412 2.534315 4.754509 4.437112 2.536565 3.090906 5.369905 5.109144 0.000000 3.356141 5.784057 6.264482 2.557971 5.137417 2.853648 4.274773 2.196027 5.327730 1.107538 6.718832 2.184465 7.864112 4.032822 4.901890 2.621142 3.215563 4.438782 4.803064 3.092253 2.522302 5.209099 5.538869 1.784107 0.000000 7.844441 12.135939 11.599635 8.860739 10.574983 4.251177 2.803567 5.261861 2.178419 6.678817 1.109246 7.751656 2.182021 10.023864 10.945534 4.787501 4.451599 3.113202 2.582739 5.176058 5.419353 3.093612 2.536379 6.789892 7.066374 0.000000 8.128164 12.148840 12.005656 8.712811 10.855432 4.247071 2.811129 5.279434 2.178420 6.675553 1.109240 7.804816 2.182016 9.910718 11.008561 4.430615 4.777819 2.575464 3.148369 5.505145 5.157220 2.530632 3.093524 6.991743 6.815471 1.774458 0.000000 9.433122 13.480139 12.945536 10.238546 12.032106 5.315304 4.279779 6.708065 2.841771 7.847551 2.198020 9.165986 1.106461 11.558266 12.381815 5.514440 5.186127 4.808917 4.465973 6.833604 7.062341 3.168122 2.611173 7.719871 8.046872 2.548668 3.108315 0.000000 10.152953 14.267955 13.884077 10.900402 12.856735 6.096188 4.779480 7.351927 3.539235 8.658517 2.204256 9.893030 1.105522 12.157193 13.132500 6.269813 6.254942 4.932790 4.941715 7.480320 7.454712 3.820934 3.815576 8.734248 8.824968 2.529349 2.530639 1.787065 0.000000 9.673465 13.493813 13.314749 10.111883 12.282688 5.314041 4.286239 6.723684 2.843689 7.846826 2.198430 9.213124 1.106519 11.461403 12.439794 5.207954 5.472710 4.478490 4.818404 7.089177 6.863439 2.619984 3.160476 7.901362 7.828286 3.108593 2.547914 1.785731 1.787118 0.000000 3.223878 3.871956 5.116287 1.020873 3.903702 4.945740 6.232536 3.836961 7.446220 2.617873 8.743007 2.082683 9.981462 2.161559 3.164376 4.795876 5.344517 6.199701 6.612801 4.426999 3.791999 7.356204 7.720627 3.301161 2.249601 9.015805 8.711820 10.224304 10.890486 9.957613 0.000000 2.652412 3.229577 4.069966 2.104207 2.685816 6.328842 7.269052 4.820343 8.740385 4.138496 9.790045 2.699200 11.224032 1.105149 2.172895 6.618248 6.761370 7.143982 7.240169 4.795278 4.599990 8.966691 9.048907 4.824363 4.483076 9.763685 9.696253 11.496735 11.987456 11.440663 2.934193 0.000000 3.872801 2.588208 4.530524 2.108605 3.336924 6.921281 8.033536 5.564767 9.399832 4.569859 10.564197 3.373859 11.916722 1.100653 2.136087 6.932964 7.366779 7.872435 8.227309 5.850750 5.321426 9.422350 9.729846 5.244889 4.500627 10.707979 10.437108 12.212436 12.746346 11.975885 2.347350 1.798383 0.000000 1.910375 3.256419 2.106774 2.969297 1.033499 6.238009 7.317345 4.888353 8.664285 4.014664 9.821843 2.673865 11.158065 2.672845 2.133912 6.748939 6.229893 7.584960 7.096633 4.535561 5.246772 9.042287 8.645807 4.079565 4.737916 9.659305 10.022521 11.175547 11.985893 11.494627 3.900565 2.663000 3.722753 0.000000 4.619285 2.065232 1.011114 4.572144 1.910705 8.625190 9.879395 7.379652 11.139037 6.172752 12.412270 4.928250 13.674856 3.809388 2.280672 8.937004 8.522355 10.163209 9.775662 7.213977 7.736172 11.382871 11.051194 6.086654 6.575336 12.332432 12.636366 13.637660 14.569489 13.916820 5.163054 4.255831 4.339858 2.833971 0.000000 2.2258143 0.1259523 0.1227514 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= 177 177 177 177 177 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 6836 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -726.805820267199 -726.628164507674 0.177655759525 -727.119858419722 -0.491693912049 -727.204364873536 -0.084506453813 -727.260405923509 -0.056041049974 -727.264925796489 -0.004519872979 -727.265451464499 -0.000525668010 -727.265562459879 -0.000110995380 -727.265566800211 -0.000004340332 -727.265474185641 0.000092614571 -727.265474118479 0.000000067162 -727.265474382284 -0.000000263805 -727.265474416703 -0.000000034420 -727.265474441001 -0.000000024298 -727.265474441112 -0.000000000111 -727.265474441155 -0.000000000043 -727.265474441198 -0.000000000044 -727.265474441 17 7.247308699671e+02 -3.615816133734e+03 1.205661305665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01881635e+00 1.74733883e+00 -2.75555218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014783386 -0.015251224 0.048531412 -0.006097577 -0.021879378 -0.034813457 0.006305762 -0.018596118 0.015328392 -0.002597842 0.010122728 0.006167310 -0.007955978 0.006370603 -0.005335532 0.002494243 -0.002822753 0.008874294 -0.003274605 0.002793184 -0.008371719 0.000450930 0.001626928 -0.004977513 -0.002739010 -0.002494580 0.004411114 -0.002617074 -0.002254993 0.004872994 0.002205233 0.000086752 0.000892844 -0.009007860 0.014886042 -0.047509471 -0.002960582 -0.000087255 -0.000434799 -0.008752556 0.004356911 -0.000041984 0.005715746 0.018944276 0.027485961 -0.002129067 0.007542455 -0.003217375 -0.000126438 -0.003959485 -0.007248669 -0.000251896 0.003711948 0.007129256 0.001783921 -0.007010117 0.003053625 0.001793688 -0.004675741 0.002454745 0.000466060 0.002407445 0.005361041 -0.001355323 0.007538360 -0.003246352 0.000933294 -0.003844508 -0.007361403 -0.000945879 -0.002761860 -0.007402503 -0.002449059 0.006755751 -0.004342121 0.002887604 -0.006821058 0.003931798 0.000063843 0.003719426 0.007437649 -0.000240332 -0.003851498 -0.006503234 -0.007096194 -0.002306864 0.002246451 -0.002889235 0.006424393 -0.003386602 -0.001836327 -0.002237573 -0.003138699 -0.000661182 0.002574283 0.006581155 0.005939243 0.005739354 -0.001241567 -0.003054010 0.001414550 0.008718776 0.023215070 -0.006160384 -0.014905816 0.048531412 0.010455318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.298505033707 -727.298533589555 -0.000028555848 -727.298532748911 0.000000840644 -727.298533776754 -0.000001027843 -727.298533790627 -0.000000013873 -727.298533800906 -0.000000010279 -727.298533801300 -0.000000000394 -727.298533801377 -0.000000000077 -727.298533801380 -0.000000000003 -727.298533801 9 7.237693442227e+02 -3.613126550489e+03 1.204456343208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.804000 -18.755993 -18.743685 -14.068121 -14.056588 -10.023172 -10.005654 -9.964830 -9.923453 -9.905458 -9.898585 -9.892982 -9.890872 -9.890246 -9.881577 -1.007323 -0.968296 -0.931140 -0.867792 -0.790328 -0.742588 -0.718473 -0.690354 -0.665766 -0.621393 -0.579592 -0.562363 -0.551698 -0.525645 -0.515753 -0.493228 -0.486581 -0.455380 -0.447460 -0.431254 -0.412994 -0.397917 -0.389663 -0.383847 -0.377222 -0.370583 -0.367481 -0.358516 -0.351378 -0.336964 -0.333494 -0.330006 -0.324018 -0.304735 -0.301381 -0.290067 -0.286596 -0.284894 -0.277178 -0.272751 -0.253164 -0.228949 -0.217070 -0.190971 -0.049299 -0.034249 0.013663 0.035459 0.075044 0.078647 0.083099 0.090447 0.106669 0.107571 0.110794 0.115846 0.125603 0.132945 0.136148 0.143707 0.150013 0.153281 0.156973 0.163247 0.167564 0.171586 0.175358 0.180532 0.185038 0.191190 0.194675 0.205154 0.213131 0.220528 0.230222 0.237212 0.238027 0.251735 0.252293 0.263541 0.275041 0.278458 0.286601 0.295303 0.301287 0.308093 0.310800 0.324447 0.326998 0.350264 0.357392 0.360779 0.372141 0.374412 0.380583 0.395627 0.413696 0.421361 0.439674 0.445422 0.453106 0.455463 0.473330 0.481295 0.485240 0.491788 0.505307 0.516614 0.523095 0.548357 0.555941 0.568955 0.611235 0.622585 0.631021 0.682905 0.694001 0.711743 0.753866 0.770617 0.787774 0.797170 0.807037 0.827069 0.844268 0.878905 0.887327 0.906848 0.920628 0.929251 0.955461 0.961733 0.965282 0.974530 0.995040 0.999846 1.004784 1.006118 1.039534 1.061976 1.082262 1.089965 1.096753 1.118487 1.129797 1.140703 1.158482 1.164171 1.181758 1.186280 1.225764 1.249716 1.262972 1.302735 1.389383 1.447750 1.509933 1.608115 1.643359 1.700846 22.395489 22.421449 22.511532 22.564159 22.570782 22.601919 22.632666 22.654844 22.670736 22.681222 31.414210 31.459092 41.454656 41.535013 41.549997 29.118676 29.117617 29.118576 22.045599 22.045690 15.957605 15.957111 15.957301 15.956111 15.958118 15.958125 15.958146 15.959004 15.958240 15.957718 2.354709 2.424342 2.699541 2.165566 2.293635 1.374436 1.396690 1.528419 1.516963 1.494589 1.710912 1.572174 1.574314 1.267137 1.215277 1.585009 1.608893 1.333506 1.416067 1.065777 0.969230 1.262373 1.252534 1.496992 1.230039 1.377516 1.809011 1.783528 1.625276 1.239572 1.862885 1.559162 1.483089 1.120570 1.195085 2.089126 1.060993 1.183396 1.018441 1.508637 2.103294 2.349545 2.310144 2.372638 2.120882 2.229911 2.817793 1.403596 1.118909 1.446100 1.199567 0.999358 1.498070 1.102042 1.441819 1.632423 1.408096 1.247353 1.122456 0.881982 1.433967 1.270436 1.319223 1.394519 1.541408 1.201198 0.901619 1.189321 1.140077 1.100613 1.231196 1.442144 1.469181 1.856022 1.529598 1.394774 1.537960 1.497927 1.355786 1.463539 1.249960 1.250494 1.359438 1.599110 1.121931 1.685984 1.424458 1.540256 1.692110 1.874603 1.910824 1.714040 2.113076 1.939291 2.625259 2.264641 2.401959 1.749443 2.319412 2.379051 1.931530 2.484852 2.351677 2.750728 2.805692 2.675760 2.202078 2.249969 1.386510 2.165392 2.166192 2.280532 2.106903 2.179059 2.339863 2.316761 2.129432 2.259014 2.457261 2.507309 2.440512 2.921720 2.706660 2.704151 2.976726 2.914017 2.774816 2.988825 2.833434 3.020807 2.888537 2.997120 2.754597 2.732711 2.857365 2.864594 3.024660 2.752838 2.786287 2.559489 2.573508 2.683972 2.628670 2.777298 2.724345 2.647806 2.588441 2.573506 2.706464 2.599517 2.687081 2.857715 3.774044 2.749217 2.771659 3.697175 2.808226 4.802089 5.116071 5.165402 57.410651 57.408249 57.414453 57.413867 57.384723 57.407447 57.395138 57.381553 57.376852 57.371948 80.073834 80.073608 105.850371 105.846030 105.844280 7.237693442227D+02 PT4626.800S 2017-07-30T13:50:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.230182 -0.213384 -0.339607 -0.344641 -0.343835 -0.378299 -0.388253 -0.375398 -0.359452 -0.589955 -0.370114 0.242396 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13247 0.85926 0.96452 0.87232 1.24983 1.08727 1.05324 0.44363 0.32162 0.33430 1.13254 0.85921 0.97080 0.86947 1.05190 1.26418 1.05415 0.28465 0.47220 0.37204 1.13255 0.85919 0.96805 0.92889 1.02415 1.06386 1.28173 0.27326 0.37636 0.47079 1.15919 0.83113 0.82873 0.70002 0.99456 1.03473 1.07353 0.18998 0.23695 0.31567 1.15932 0.83098 0.84880 0.70800 0.97997 0.92069 1.13509 0.23646 0.10348 0.38252 1.17431 0.81422 0.72390 0.61918 0.85822 0.91508 0.87944 0.04696 0.19047 0.14186 1.17431 0.81422 0.72383 0.61989 0.85894 0.91558 0.87782 0.04758 0.20087 0.14047 1.17430 0.81424 0.72473 0.62195 0.84309 0.93284 0.87810 0.04299 0.21752 0.12377 1.17432 0.81424 0.72499 0.61180 0.85862 0.91346 0.87745 0.04282 0.19558 0.13833 1.17426 0.81416 0.72445 0.66305 0.85645 0.93326 0.89071 0.08490 0.24187 0.15201 1.17431 0.81428 0.72450 0.60736 0.85343 0.91590 0.87985 0.04732 0.19495 0.14424 1.17459 0.81401 0.79203 0.25657 0.87613 0.80190 0.78473 0.06688 0.05452 0.09276 1.17426 0.81436 0.72493 0.68455 0.88103 0.91503 0.90301 0.16316 0.22985 0.20489 1.17427 0.81423 0.73210 0.67182 0.79608 0.94132 0.91992 0.04328 0.20657 0.17260 1.17449 0.81422 0.79003 0.20872 0.85981 0.84854 0.79125 0.07075 0.02412 0.14685 0.51392 0.29605 0.51316 0.29313 0.51347 0.29586 0.51321 0.29116 0.51061 0.24828 0.51358 0.28408 0.51349 0.29957 0.51340 0.29681 0.50686 0.25549 0.51352 0.27759 0.51401 0.28917 0.51415 0.29079 0.51086 0.27864 0.51128 0.27194 0.51093 0.27979 0.49340 0.18952 0.50578 0.22962 0.50828 0.24349 0.46088 0.14553 0.46385 0.16294 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 34 35 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.318455 -0.331133 -0.378820 -0.364494 -0.305318 -0.363645 -0.373516 -0.373537 -0.351594 -0.535119 -0.356145 0.285900 -0.695081 -0.472188 0.271218 0.190027 0.193719 0.190668 0.195627 0.241105 0.202339 0.186943 0.189793 0.237649 0.208888 0.196825 0.195061 0.210503 0.216783 0.209280 0.317081 0.264603 0.248235 0.393594 0.373205 0.00000 -1.79744287e+00 1.19327147e+00 -2.99346880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5686 3.0330 -0.7609 5.5363 -119.2888 -91.0336 -92.5189 4.2037 3.0598 1.2838 -18.3417 9.9135 8.4282 4.2037 3.0598 1.2838 -123.5760 6.5957 6.0081 -0.1068 -16.3269 30.5414 15.0984 -2.4506 -0.6934 12.4481 -11493.6153 -502.3720 -282.4375 -417.4536 108.5593 -128.5328 0.3865 47.5725 11.7830 -1916.7078 -1797.6246 -122.8035 78.0317 23.7946 -71.8326 0 -727.2985338 5.812E-9 9.5E-6 -13.6366109,7.3704245,6.2661864,3.125365,2.274858,0.9544671 C01 [X(C10H20N2O3)] -1.7974429 1.1932715 -0.2993469 @ 0.000014538 -0.000001853 0.000012401 0.000012393 -0.000005709 -0.000018848 -0.000011954 0.000000333 0.000008954 -0.000010578 -0.000016224 0.000001348 0.000043324 -0.000036502 0.000025683 0.000012395 0.000001112 -0.000001450 -0.000011173 -0.000003814 -0.000002794 -0.000005024 0.000001785 -0.000004558 0.000012416 0.000002490 0.000003570 0.000001896 -0.000008445 -0.000010768 -0.000005995 0.000001411 -0.000001779 -0.000005901 0.000004249 -0.000010937 0.000004568 0.000000966 0.000001087 0.000017545 0.000002495 0.000008098 -0.000023664 0.000019748 0.000006546 -0.000003120 -0.000005089 -0.000004087 0.000000058 -0.000000394 0.000003653 0.000003095 0.000004091 -0.000000738 -0.000001465 0.000004492 -0.000000235 -0.000000705 0.000005711 0.000004769 0.000000971 0.000003842 -0.000002177 -0.000001174 -0.000000942 -0.000001871 -0.000001332 0.000001155 0.000002131 0.000002286 -0.000000906 0.000005024 -0.000003082 -0.000001070 -0.000002107 -0.000003886 0.000004548 0.000000786 0.000001613 0.000003900 -0.000000213 -0.000002034 0.000001572 0.000003775 0.000000224 0.000003813 0.000000020 -0.000000761 -0.000000525 -0.000001438 -0.000000921 -0.000000766 -0.000003662 -0.000001078 0.000000296 -0.000005145 -0.000002180 -0.000002107 -0.000007558 -0.000033448 0.000008610 -0.000007852 0.000002154 0.000007727 0.000000371 196.11859999999996 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149503 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4206.inp" -scrdir="/scratch/" chk=000149503-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 000149503 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000107 0.000031 0.093622 0.029069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.6023428300 190 440 190 59 59 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 35 35 35 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 0 0 196.11859999999996 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509852 0.000000 3.965672 2.692780 0.000000 2.315355 3.496692 4.397058 0.000000 2.762756 2.299231 1.437260 3.081566 0.000000 4.448615 8.223721 8.052767 4.925268 6.981367 0.000000 5.451029 9.497982 9.246948 6.146313 8.141133 1.545443 0.000000 3.029203 6.925510 6.810565 3.613758 5.638429 1.544147 2.574334 0.000000 6.847464 10.799123 10.509101 7.466987 9.475336 2.580361 1.545437 3.958189 0.000000 2.456678 5.662307 5.712035 2.477500 4.590979 2.571362 3.955520 1.550807 5.151713 0.000000 7.971408 12.078555 11.743129 8.713209 10.680650 3.963774 2.581491 5.155745 1.545835 6.499606 0.000000 1.278987 4.389303 4.476692 1.381397 3.216055 3.919964 5.118991 2.546737 6.461758 1.524473 7.699186 0.000000 9.341527 13.372193 13.011411 10.023690 12.003388 5.156096 3.959930 6.497691 2.575749 7.727444 1.543992 9.021761 0.000000 2.820371 2.499164 3.782586 1.476239 2.449319 6.274164 7.393407 4.858864 8.786148 3.865554 9.957263 2.496491 11.324759 0.000000 3.252661 1.283191 2.398971 2.526075 1.363988 7.145344 8.356634 5.784893 9.701399 4.625972 10.935910 3.243347 12.263951 1.538267 0.000000 5.025378 8.342956 8.469150 5.004383 7.377981 1.110506 2.179539 2.186136 2.820807 2.790199 4.254188 4.243811 5.284205 6.428481 7.363163 0.000000 4.591810 8.346923 7.905928 5.284034 6.988070 1.110147 2.180282 2.177798 2.796164 2.809704 4.247468 4.174696 5.261260 6.635828 7.296702 1.777195 0.000000 5.677723 9.593470 9.580205 6.153259 8.371273 2.181049 1.110104 2.818251 2.180485 4.247226 2.803005 5.281491 4.246987 7.335678 8.456194 2.524505 3.096148 0.000000 5.264966 9.571002 9.060317 6.356955 8.000901 2.179908 1.109882 2.786049 2.179952 4.243197 2.817157 5.199277 4.251070 7.487234 8.370099 3.094866 2.545932 1.775789 0.000000 2.677862 7.011246 6.527673 3.962647 5.416781 2.186630 2.835915 1.106168 4.261014 2.168893 5.303841 2.700935 6.695314 5.006402 5.794140 3.103217 2.520776 3.193155 2.593714 0.000000 3.378526 7.045223 7.231647 3.617314 5.939311 2.183528 2.794594 1.108648 4.252087 2.186483 5.268639 2.836445 6.682521 4.753865 5.910423 2.559151 3.096179 2.582154 3.082288 1.777743 0.000000 7.240769 10.896168 10.831266 7.528369 9.774769 2.804410 2.182431 4.255732 1.110457 5.265410 2.179692 6.668884 2.804938 8.908533 9.869628 2.588238 3.102482 2.544575 3.097010 4.800894 4.472562 0.000000 6.929201 10.888990 10.386226 7.706747 9.469944 2.816716 2.180702 4.242131 1.110178 5.276079 2.179709 6.614365 2.798596 9.042628 9.806973 3.164291 2.575069 3.096141 2.528972 4.428659 4.781652 1.776082 0.000000 2.782714 5.879799 5.571087 3.151203 4.668668 2.755013 4.215356 2.174149 5.219857 1.107688 6.643045 2.136732 7.755925 4.466906 4.905648 3.043412 2.534315 4.754509 4.437111 2.536565 3.090906 5.369905 5.109143 0.000000 3.356141 5.784058 6.264482 2.557972 5.137417 2.853648 4.274773 2.196027 5.327730 1.107539 6.718832 2.184466 7.864112 4.032822 4.901890 2.621142 3.215563 4.438782 4.803064 3.092253 2.522302 5.209099 5.538869 1.784107 0.000000 7.844441 12.135939 11.599634 8.860739 10.574983 4.251178 2.803568 5.261861 2.178419 6.678818 1.109246 7.751656 2.182021 10.023864 10.945534 4.787501 4.451599 3.113202 2.582740 5.176058 5.419353 3.093612 2.536379 6.789892 7.066374 0.000000 8.128164 12.148840 12.005655 8.712811 10.855431 4.247070 2.811128 5.279434 2.178419 6.675553 1.109240 7.804816 2.182016 9.910718 11.008560 4.430614 4.777818 2.575463 3.148369 5.505145 5.157220 2.530632 3.093523 6.991743 6.815470 1.774458 0.000000 9.433121 13.480138 12.945536 10.238546 12.032105 5.315304 4.279779 6.708065 2.841771 7.847552 2.198021 9.165986 1.106462 11.558266 12.381814 5.514439 5.186127 4.808917 4.465973 6.833603 7.062341 3.168122 2.611173 7.719870 8.046872 2.548668 3.108315 0.000000 10.152954 14.267955 13.884076 10.900403 12.856735 6.096188 4.779481 7.351927 3.539234 8.658518 2.204256 9.893030 1.105522 12.157193 13.132500 6.269812 6.254942 4.932791 4.941716 7.480319 7.454712 3.820935 3.815576 8.734248 8.824967 2.529349 2.530640 1.787065 0.000000 9.673465 13.493813 13.314748 10.111884 12.282688 5.314041 4.286239 6.723684 2.843688 7.846826 2.198430 9.213124 1.106519 11.461403 12.439793 5.207953 5.472710 4.478490 4.818404 7.089176 6.863439 2.619984 3.160476 7.901361 7.828285 3.108593 2.547914 1.785731 1.787118 0.000000 3.223878 3.871956 5.116287 1.020873 3.903702 4.945740 6.232536 3.836961 7.446221 2.617873 8.743007 2.082683 9.981462 2.161559 3.164375 4.795877 5.344518 6.199701 6.612801 4.426999 3.791999 7.356205 7.720627 3.301162 2.249602 9.015806 8.711819 10.224305 10.890487 9.957614 0.000000 2.652412 3.229577 4.069966 2.104207 2.685816 6.328842 7.269052 4.820342 8.740385 4.138495 9.790044 2.699199 11.224031 1.105148 2.172895 6.618248 6.761370 7.143982 7.240169 4.795278 4.599990 8.966691 9.048907 4.824363 4.483076 9.763685 9.696253 11.496735 11.987457 11.440663 2.934192 0.000000 3.872801 2.588209 4.530523 2.108604 3.336924 6.921280 8.033535 5.564766 9.399832 4.569858 10.564196 3.373858 11.916721 1.100653 2.136087 6.932964 7.366779 7.872434 8.227309 5.850750 5.321425 9.422350 9.729845 5.244890 4.500627 10.707979 10.437108 12.212436 12.746345 11.975885 2.347349 1.798383 0.000000 1.910375 3.256419 2.106774 2.969297 1.033499 6.238009 7.317344 4.888353 8.664285 4.014663 9.821842 2.673865 11.158064 2.672845 2.133913 6.748939 6.229893 7.584960 7.096632 4.535560 5.246772 9.042287 8.645806 4.079565 4.737917 9.659305 10.022520 11.175546 11.985893 11.494626 3.900565 2.663000 3.722753 0.000000 4.619285 2.065232 1.011113 4.572145 1.910706 8.625191 9.879395 7.379652 11.139038 6.172752 12.412270 4.928251 13.674856 3.809388 2.280672 8.937005 8.522356 10.163210 9.775662 7.213978 7.736173 11.382872 11.051194 6.086655 6.575337 12.332432 12.636366 13.637660 14.569489 13.916820 5.163054 4.255831 4.339858 2.833972 0.000000 C10H20N2O3 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 0 0 196.11859999999996 AuxInfo=1/0/N:13,11,9,7,6,8,10,14,12,15,4,5,1,2,3/CRV:9.3,10.3,13.1,14.1/rA:35O1O1ONNCCCCCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s1s4s10;s11;s4;s2s5s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2258145 0.1259523 0.1227514 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= 8515 NPrTT= 42570 LenC2= 6836 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.64D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 177 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -726.879401947586 -726.677281621001 0.202120326585 -727.136660251385 -0.459378630385 -727.207276381936 -0.070616130551 -727.282239210274 -0.074962828338 -727.294493042903 -0.012253832629 -727.298002515023 -0.003509472120 -727.298359156116 -0.000356641093 -727.298379581766 -0.000020425650 -727.298516142530 -0.000136560764 -727.298515989911 0.000000152619 -727.298516491690 -0.000000501779 -727.298516517479 -0.000000025789 -727.298516527233 -0.000000009753 -727.298516531580 -0.000000004347 -727.298516531668 -0.000000000089 -727.298516531690 -0.000000000022 -727.298516531687 0.000000000003 -727.298516532 18 7.237693732818e+02 -3.613126625768e+03 1.204456393124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123726. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.93D+02 7.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 5.55D+01 2.72D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 1.42D-01 6.64D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 7.51D-05 6.96D-04. 52 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 8.19D-09 8.71D-06. 5 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 5.11D-13 7.12D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 1.01D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.409 3.155 124.694 3.797 2.624 102.506 229.360 19.282 255.923 14.828 22.415 175.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545S 2017-07-30T13:57:41.000+02:00 -18.80400 -18.75601 -18.74368 -14.06812 -14.05659 -10.02318 -10.00565 -9.96483 -9.92345 -9.90545 -9.89858 -9.89298 -9.89087 -9.89024 -9.88158 -1.00732 -0.96830 -0.93114 -0.86779 -0.79032 -0.74259 -0.71847 -0.69035 -0.66576 -0.62139 -0.57959 -0.56236 -0.55170 -0.52565 -0.51575 -0.49323 -0.48658 -0.45538 -0.44746 -0.43125 -0.41299 -0.39792 -0.38966 -0.38385 -0.37722 -0.37058 -0.36748 -0.35852 -0.35138 -0.33696 -0.33349 -0.33000 -0.32402 -0.30474 -0.30138 -0.29006 -0.28660 -0.28489 -0.27718 -0.27275 -0.25317 -0.22896 -0.21707 -0.19097 -0.04931 -0.03425 0.01366 0.03546 0.07504 0.07865 0.08310 0.09044 0.10667 0.10756 0.11079 0.11585 0.12561 0.13294 0.13614 0.14370 0.15002 0.15328 0.15697 0.16325 0.16757 0.17159 0.17536 0.18053 0.18504 0.19119 0.19467 0.20515 0.21313 0.22051 0.23023 0.23721 0.23802 0.25173 0.25228 0.26355 0.27504 0.27845 0.28659 0.29530 0.30130 0.30810 0.31081 0.32445 0.32698 0.35026 0.35739 0.36078 0.37214 0.37441 0.38058 0.39563 0.41368 0.42135 0.43966 0.44541 0.45309 0.45546 0.47333 0.48129 0.48524 0.49178 0.50530 0.51659 0.52309 0.54834 0.55593 0.56895 0.61123 0.62257 0.63101 0.68289 0.69400 0.71173 0.75386 0.77058 0.78778 0.79716 0.80703 0.82706 0.84426 0.87890 0.88733 0.90684 0.92063 0.92925 0.95546 0.96174 0.96528 0.97453 0.99504 0.99985 1.00479 1.00612 1.03954 1.06197 1.08226 1.08996 1.09676 1.11848 1.12980 1.14070 1.15848 1.16417 1.18176 1.18629 1.22578 1.24971 1.26299 1.30274 1.38938 1.44773 1.50993 1.60812 1.64336 1.70084 22.39549 22.42145 22.51153 22.56416 22.57078 22.60192 22.63267 22.65485 22.67074 22.68123 31.41421 31.45909 41.45466 41.53501 41.54998 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 34 35 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.318400 -0.331173 -0.378823 -0.364421 -0.305377 -0.363628 -0.373514 -0.373565 -0.351590 -0.535102 -0.356096 0.285750 -0.695105 -0.472246 0.271371 0.190027 0.193717 0.190667 0.195630 0.241117 0.202342 0.186943 0.189784 0.237642 0.208883 0.196812 0.195049 0.210502 0.216781 0.209285 0.317087 0.264620 0.248221 0.393610 0.373199 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 O O O N N C C C C C C C C C C -0.318400 -0.331173 -0.005624 -0.047334 0.088233 0.020117 0.012783 0.069895 0.025137 -0.088577 0.035765 0.285750 -0.058537 0.040594 0.271371 0.00000 1.74880273e+00 -1.28219884e+00 -2.05432614e-01 1.82409207e+02 3.15483937e+00 1.24694301e+02 3.79714007e+00 2.62429672e+00 1.02506338e+02 -4.7025 -0.0003 0.0008 0.0012 2.2743 6.0357 14.5085 25.8946 30.9554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9830 25.2112 30.9057 55.6254 62.5471 80.0395 90.8992 111.1521 125.3668 138.7233 153.1678 180.6691 212.2201 223.6746 230.6642 253.8068 301.7515 324.5049 361.8151 414.4117 432.0332 461.5702 483.6738 546.9164 579.2803 623.9339 684.5270 721.7801 728.1961 732.2437 758.5109 772.5966 823.4135 850.3754 889.2046 906.6813 914.2012 958.6528 988.9757 993.4566 1028.2029 1029.2840 1041.2680 1061.6129 1075.6315 1080.8128 1115.0918 1118.0467 1186.7000 1211.0007 1222.3995 1229.8681 1249.2296 1261.7252 1265.7888 1278.3085 1283.9867 1292.4996 1296.7803 1317.6706 1332.2914 1342.5950 1353.2070 1355.3119 1359.1341 1389.0535 1434.1153 1451.0493 1462.2195 1462.9640 1469.1894 1476.3878 1477.3467 1479.4192 1484.4611 1488.4773 1495.6224 1572.9760 1600.0112 2951.1384 2951.7636 2959.5445 2968.3482 2972.1400 2977.8763 2984.3650 2987.4697 2997.4960 3015.5366 3022.1766 3031.8315 3037.8634 3062.4702 3068.5098 3071.7159 3116.2595 3275.1666 3374.9575 3561.4091 4.8014 2.2424 3.6065 3.3320 4.9453 3.2965 2.2911 4.7201 2.1179 2.0695 3.9177 7.4091 3.7694 5.7289 1.1150 3.4076 4.2699 4.8242 3.1458 3.3168 2.6101 1.8901 1.7432 1.3370 2.5056 3.8111 4.8759 1.0633 1.5022 1.0964 1.3104 2.0118 1.3172 2.8345 1.8736 1.3170 3.8398 3.4592 3.4429 1.3633 3.1618 3.5742 3.4287 2.4789 2.4213 2.1904 1.7254 2.4576 1.7365 1.4439 1.3348 1.4901 1.5007 1.3208 1.2813 1.1579 1.1332 1.0922 1.2020 1.4043 1.2814 1.4474 1.5617 1.6753 1.6866 1.2168 1.1489 1.1103 1.0725 1.0705 1.0730 1.0722 1.0503 1.9379 1.0845 1.0941 1.8224 6.5453 4.6929 1.0591 1.0589 1.0593 1.0589 1.0364 1.0614 1.0675 1.0904 1.0980 1.1021 1.0633 1.1008 1.1036 1.1039 1.1007 1.0993 1.1005 1.0639 1.0889 1.0787 0.0006 0.0008 0.0020 0.0061 0.0114 0.0124 0.0112 0.0344 0.0196 0.0235 0.0542 0.1425 0.1000 0.1689 0.0350 0.1293 0.2291 0.2993 0.2426 0.3356 0.2870 0.2373 0.2403 0.2356 0.4954 0.8741 1.3461 0.3264 0.4693 0.3464 0.4442 0.7075 0.5262 1.2077 0.8728 0.6379 1.8908 1.8731 1.9840 0.7928 1.9694 2.2310 2.1903 1.6460 1.6505 1.5076 1.2640 1.8100 1.4408 1.2476 1.1752 1.3280 1.3798 1.2388 1.2095 1.1148 1.1007 1.0750 1.1910 1.4366 1.3401 1.5372 1.6849 1.8131 1.8356 1.3833 1.3922 1.3774 1.3510 1.3500 1.3646 1.3770 1.3506 2.4990 1.4080 1.4283 2.4018 9.5417 7.0785 5.4345 5.4358 5.4666 5.4973 5.3943 5.5455 5.6016 5.7338 5.8125 5.9050 5.7219 5.9617 6.0009 6.0996 6.1062 6.1112 6.2965 6.7239 7.3076 8.0612 1.0846 0.1325 0.5622 0.2023 2.3586 3.0812 0.5612 1.6721 1.1884 0.5550 11.1650 1.5898 0.1666 11.5286 0.0227 17.1610 5.0666 12.8092 12.9760 10.1333 6.6599 32.4974 89.9356 64.5820 63.7082 12.0420 4.4177 13.1667 150.6083 12.4600 15.5353 27.4486 2.9853 5.6230 6.4879 1.3065 63.1002 13.8020 2.7574 1.2514 5.9232 51.1266 10.3409 5.4349 2.5735 0.1128 6.6404 14.1592 2.7387 2.2978 11.3177 21.3355 47.3899 35.6112 7.1518 9.0796 7.6266 0.2036 1.0306 18.2946 3.5249 12.3439 0.3346 0.2264 162.1554 11.3886 24.2084 7.4793 0.1832 0.0918 1.7616 6.8853 8.0340 143.3043 4.4842 30.7694 49.8924 132.4572 215.5419 0.9014 3.9421 21.8207 104.2579 37.1033 5.7034 43.2431 14.7595 4.3555 1.6717 15.7430 34.0888 39.3149 61.3629 104.2720 54.6031 3.5215 10.8122 314.5440 26.6753 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.15 0.08 -0.01 0.16 -0.10 0.15 0.12 0.00 -0.07 -0.09 0.01 0.07 0.05 0.01 -0.01 -0.11 0.03 -0.01 0.02 0.01 0.00 -0.10 0.04 -0.02 0.02 -0.02 -0.01 -0.20 0.07 -0.02 0.17 -0.04 -0.01 -0.15 0.06 -0.03 0.17 -0.06 -0.10 -0.02 -0.03 -0.01 0.07 -0.04 0.02 -0.16 0.10 -0.05 -0.17 -0.05 0.04 0.08 0.08 -0.04 0.07 -0.07 -0.03 -0.06 -0.02 0.03 -0.05 0.10 0.02 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