Gaussian 09 GINC-KIMIK2024 CBGUSER 000291755 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10812.inp" -scrdir="/scratch/" chk=000291755.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 000291755 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 8 10 24 7 8 9 11 19 20 13 10 21 12 14 22 23 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.3888 1.4618 1.3794 1.4612 1.212 1.2088 1.4134 1.3855 1.0058 1.4855 1.4128 1.4176 1.5323 1.1129 1.1154 1.4503 1.4078 1.0709 1.4772 1.4996 1.1221 1.1107 1.1012 1.1004 1.1024 1.5145 1.1052 1.1048 1.5149 1.105 1.1045 1.0962 1.1009 1.0969 1.1008 1.0977 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 13 14 8 8 10 7 7 8 6 6 6 11 11 19 5 5 6 6 6 10 5 5 9 7 7 7 14 14 22 10 10 10 25 25 26 1 1 3 2 2 4 1 1 1 17 17 28 2 2 2 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 10 24 24 8 9 9 11 19 20 19 20 20 6 13 13 10 21 21 9 12 12 14 22 23 22 23 23 25 26 27 26 27 27 3 8 8 4 11 11 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 117.6641 118.1479 108.7696 123.1717 128.0576 127.0831 125.6183 107.2815 111.8832 110.6797 109.7701 109.9766 109.3627 104.9326 107.645 122.402 129.953 108.1323 125.9953 125.8723 108.1713 122.2445 129.5841 111.2177 109.8729 111.2852 109.2937 110.0747 104.8967 111.9847 112.3766 111.0855 107.6991 106.6662 106.7037 120.9311 109.4152 129.6537 121.7145 108.2745 130.0056 109.7838 108.5388 100.897 112.5943 113.3772 110.9317 109.8299 100.891 108.566 113.2623 112.5979 110.9814 111.4929 111.0307 111.704 107.394 107.8877 107.1102 111.0432 111.4708 111.5936 107.0139 107.5705 107.9351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 10 10 24 24 8 8 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 19 19 19 20 20 20 5 5 6 6 6 6 21 21 5 5 5 9 9 9 7 7 22 22 23 23 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 8 17 28 29 4 11 18 30 31 6 13 6 13 9 12 9 12 11 19 20 11 19 20 5 13 5 13 10 21 10 21 14 22 23 14 22 23 14 22 23 1 3 1 3 5 12 5 12 25 26 27 25 26 27 2 4 2 4 2 4 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1.7677 -178.2497 78.9491 -44.5054 -161.1393 -3.1389 177.6193 -77.3293 162.8743 46.177 -0.1726 179.8495 179.4653 -0.5126 0.0761 179.9664 -179.5389 0.3513 -62.7565 174.2101 58.847 118.9469 -4.0866 -119.4497 -178.35 1.6256 0.1999 -179.8244 178.4221 -1.5012 -0.1549 179.9218 -168.8731 69.9816 -45.752 -45.4421 -166.5874 77.679 69.2892 -51.8562 -167.5898 5.7904 -174.2289 -174.1821 5.7985 0.0495 -179.8301 179.9728 0.0933 -65.0692 56.3143 175.7779 114.7955 -123.8211 -4.3575 174.363 -4.795 -64.1529 116.6891 50.5507 -128.6073 171.6263 -68.664 50.8273 -67.3316 52.3781 171.8694 59.6417 179.3514 -61.1572 68.9276 -50.2956 -171.0631 -179.1317 61.6451 -59.1225 -52.1839 -171.4071 67.8254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9260 LenP2D= 29245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00228 0.00290 0.00550 0.00645 0.00743 0.00882 0.00978 0.01486 0.01516 0.01574 0.01675 0.01759 0.01870 0.01917 0.01987 0.03795 0.04139 0.04270 0.04462 0.04647 0.05075 0.05119 0.05304 0.05535 0.05590 0.05622 0.05677 0.05744 0.05824 0.05890 0.06252 0.07230 0.07479 0.09386 0.09467 0.11598 0.11725 0.12941 0.13229 0.13789 0.13795 0.15611 0.15953 0.15975 0.16000 0.16000 0.16002 0.16006 0.16013 0.16046 0.16051 0.16056 0.21609 0.21965 0.22146 0.22370 0.23727 0.24071 0.24409 0.24831 0.24979 0.25007 0.25020 0.25097 0.25662 0.28883 0.29551 0.29976 0.30877 0.30934 0.31501 0.32091 0.32372 0.32548 0.32672 0.33118 0.33142 0.33203 0.33276 0.33445 0.33556 0.33584 0.33617 0.33752 0.33976 0.34133 0.34227 0.34447 0.34757 0.35345 0.36775 0.37189 0.38540 0.38937 0.40309 0.41710 0.43774 0.44664 0.46849 0.46968 0.48168 0.51836 0.86612 1.00386 RFO step: Lambda=-1.92955652D-08. 1 2 3 0.00189530 0.00000264 0.00000000 0.00000167 0.00000003 0.00000003 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 R35 R36 R37 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 A62 A63 A64 A65 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 2.68520 2.81629 2.64769 2.82537 2.38377 2.36877 2.65601 2.61616 1.92729 2.85342 2.68217 2.70450 2.92509 2.08678 2.08834 2.74162 2.66997 2.05878 2.83869 2.86815 2.08977 2.09058 2.09192 2.09164 2.08200 2.89502 2.08649 2.08325 2.89422 2.08257 2.08717 2.09029 2.08413 2.08624 2.08417 2.08569 2.09036 2.02435 2.03344 1.92300 2.13508 2.22505 2.22018 2.20774 1.85526 1.96326 1.91380 1.92659 1.90866 1.88442 1.86428 1.87907 2.12401 2.27992 1.90112 2.19695 2.18510 1.86632 2.13760 2.27925 1.95907 1.91430 1.94196 1.89062 1.89324 1.86136 1.95367 1.95424 1.92010 1.87719 1.87741 1.87785 2.14081 1.92597 2.21640 2.14811 1.92434 2.21071 1.93571 1.89266 1.81417 1.93922 1.95554 1.92191 1.93255 1.80887 1.89619 1.95547 1.94143 1.92435 1.91655 1.93076 1.93799 1.88784 1.88872 1.90076 1.93323 1.93461 1.91659 1.89987 1.88845 1.88994 0.03191 -3.11439 1.51617 -0.61770 -2.66240 -0.03391 3.11453 -1.50113 2.68223 0.63581 -0.00205 -3.12538 3.12953 0.00620 0.00103 3.13806 -3.12990 0.00713 -1.21564 2.93962 0.89037 1.92909 -0.19884 -2.24809 -3.13677 -0.01565 0.00220 3.12332 3.13739 0.00168 -0.00160 -3.13732 -3.04653 1.13407 -0.92116 -0.91569 -3.01827 1.20968 1.10657 -0.99600 -3.05124 0.03192 -3.11462 -3.08674 0.04990 0.00038 -3.13614 3.13614 -0.00038 -1.08456 1.02503 3.11229 2.05128 -2.12231 -0.03506 3.10861 -0.02583 -1.05835 2.09039 0.95567 -2.17878 3.07135 -1.12935 0.98325 -1.10531 0.97717 3.08977 1.05274 3.13522 -1.03536 1.14294 -0.96794 -3.05545 -3.13025 1.04206 -1.04545 -0.96740 -3.07828 1.11739 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00012 0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00006 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00004 0.00004 -0.00002 0.00008 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 0.00001 0.00000 -0.00005 0.00002 -0.00001 -0.00004 0.00004 0.00015 -0.00014 -0.00001 0.00013 -0.00011 0.00006 -0.00003 0.00005 -0.00011 0.00000 -0.00017 0.00015 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00009 0.00012 -0.00013 -0.00001 -0.00002 0.00014 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00008 -0.00009 -0.00001 0.00007 0.00000 0.00003 0.00000 -0.00026 0.00013 0.00002 0.00007 0.00002 0.00002 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00000 0.00011 -0.00008 -0.00004 0.00006 0.00009 0.00001 0.00015 0.00021 0.00017 0.00013 0.00020 -0.00128 -0.00131 -0.00141 0.00004 0.00040 -0.00003 0.00033 0.00004 0.00023 0.00012 0.00031 0.00152 0.00155 0.00171 0.00180 0.00183 0.00199 0.00012 -0.00029 -0.00011 -0.00052 -0.00009 -0.00021 0.00014 0.00002 -0.00066 -0.00068 -0.00084 -0.00074 -0.00076 -0.00092 -0.00086 -0.00087 -0.00103 -0.00026 -0.00035 0.00020 0.00010 -0.00011 -0.00032 0.00001 -0.00020 0.00168 0.00170 0.00166 0.00191 0.00193 0.00189 0.00117 0.00123 0.00125 0.00132 0.00140 0.00146 -0.00036 -0.00030 -0.00037 -0.00042 -0.00036 -0.00043 -0.00040 -0.00034 -0.00041 -0.00031 -0.00018 -0.00033 -0.00027 -0.00014 -0.00029 -0.00018 -0.00005 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00007 -0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00002 -0.00003 -0.00008 0.00006 0.00002 0.00001 0.00002 -0.00003 0.00008 -0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00023 0.00022 0.00024 0.00004 0.00006 -0.00039 -0.00037 -0.00033 -0.00007 -0.00008 -0.00003 -0.00005 0.00006 0.00014 0.00003 0.00011 0.00034 0.00034 0.00038 0.00031 0.00032 0.00036 0.00002 0.00004 0.00004 0.00006 0.00002 -0.00004 0.00000 -0.00006 0.00047 0.00035 0.00039 0.00049 0.00037 0.00041 0.00047 0.00035 0.00040 -0.00023 -0.00018 -0.00025 -0.00020 -0.00004 -0.00013 0.00002 -0.00007 0.00123 0.00122 0.00121 0.00133 0.00132 0.00131 0.00027 0.00029 0.00035 0.00037 0.00033 0.00035 0.00029 0.00026 0.00024 0.00028 0.00025 0.00024 0.00029 0.00026 0.00025 -0.00006 -0.00006 -0.00008 -0.00011 -0.00011 -0.00013 -0.00009 -0.00010 -0.00011 -0.00002 0.00001 -0.00011 0.00005 -0.00001 0.00003 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0.00235 0.00014 -0.00025 -0.00007 -0.00047 -0.00007 -0.00025 0.00014 -0.00004 -0.00020 -0.00033 -0.00045 -0.00025 -0.00039 -0.00051 -0.00038 -0.00052 -0.00064 -0.00049 -0.00054 -0.00005 -0.00010 -0.00015 -0.00044 0.00003 -0.00026 0.00291 0.00292 0.00287 0.00324 0.00325 0.00320 0.00143 0.00152 0.00160 0.00169 0.00173 0.00181 -0.00007 -0.00004 -0.00012 -0.00014 -0.00011 -0.00020 -0.00011 -0.00008 -0.00016 -0.00037 -0.00024 -0.00041 -0.00039 -0.00025 -0.00042 -0.00027 -0.00014 -0.00030 2.68518 2.81630 2.64759 2.82542 2.38376 2.36881 2.65602 2.61612 1.92730 2.85344 2.68218 2.70452 2.92505 2.08679 2.08838 2.74170 2.66998 2.05879 2.83869 2.86824 2.08971 2.09059 2.09192 2.09167 2.08201 2.89503 2.08649 2.08324 2.89421 2.08256 2.08716 2.09029 2.08416 2.08626 2.08421 2.08570 2.09036 2.02432 2.03348 1.92307 2.13501 2.22506 2.22037 2.20757 1.85524 1.96342 1.91370 1.92660 1.90860 1.88451 1.86415 1.87904 2.12386 2.28010 1.90116 2.19693 2.18508 1.86627 2.13767 2.27924 1.95900 1.91443 1.94180 1.89070 1.89317 1.86147 1.95372 1.95426 1.92009 1.87717 1.87743 1.87781 2.14078 1.92597 2.21642 2.14815 1.92435 2.21066 1.93560 1.89265 1.81423 1.93924 1.95559 1.92190 1.93231 1.80894 1.89620 1.95554 1.94149 1.92436 1.91663 1.93074 1.93797 1.88785 1.88873 1.90072 1.93317 1.93462 1.91671 1.89980 1.88840 1.89000 0.03197 -3.11437 1.51654 -0.61727 -2.66198 -0.03373 3.11479 -1.50280 2.68055 0.63408 -0.00207 -3.12506 3.12947 0.00648 0.00114 3.13843 -3.12974 0.00755 -1.21378 2.94151 0.89246 1.93120 -0.19670 -2.24574 -3.13663 -0.01590 0.00212 3.12285 3.13732 0.00142 -0.00146 -3.13736 -3.04673 1.13374 -0.92161 -0.91594 -3.01865 1.20917 1.10619 -0.99652 -3.05188 0.03143 -3.11516 -3.08679 0.04980 0.00022 -3.13659 3.13617 -0.00064 -1.08166 1.02795 3.11515 2.05451 -2.11906 -0.03186 3.11004 -0.02431 -1.05675 2.09208 0.95740 -2.17696 3.07128 -1.12939 0.98312 -1.10546 0.97705 3.08957 1.05263 3.13514 -1.03553 1.14257 -0.96818 -3.05586 -3.13063 1.04180 -1.04587 -0.96768 -3.07843 1.11709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.008685 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.305593e-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 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 8 10 24 7 8 9 11 19 20 13 10 21 12 14 22 23 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.4209 1.4903 1.4011 1.4951 1.2614 1.2535 1.4055 1.3844 1.0199 1.51 1.4193 1.4312 1.5479 1.1043 1.1051 1.4508 1.4129 1.0895 1.5022 1.5178 1.1059 1.1063 1.107 1.1069 1.1017 1.532 1.1041 1.1024 1.5316 1.102 1.1045 1.1061 1.1029 1.104 1.1029 1.1037 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 13 14 8 8 10 7 7 8 6 6 6 11 11 19 5 5 6 6 6 10 5 5 9 7 7 7 14 14 22 10 10 10 25 25 26 1 1 3 2 2 4 1 1 1 17 17 28 2 2 2 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 10 24 24 8 9 9 11 19 20 19 20 20 6 13 13 10 21 21 9 12 12 14 22 23 22 23 23 25 26 27 26 27 27 3 8 8 4 11 11 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.9864 116.5077 110.1799 122.3311 127.4862 127.2071 126.4942 106.2985 112.4863 109.6525 110.3854 109.3579 107.9692 106.8151 107.663 121.697 130.6298 108.9261 125.8758 125.1972 106.9323 122.4757 130.5914 112.2465 109.6813 111.266 108.3247 108.4746 106.6481 111.9373 111.9698 110.0136 107.5553 107.5675 107.5928 122.6592 110.3501 126.9901 123.0774 110.2567 126.6646 110.9078 108.4413 103.9441 111.109 112.0444 110.1171 110.7267 103.6405 108.6437 112.04 111.2358 110.2571 109.8104 110.6246 111.0385 108.1655 108.2157 108.9053 110.7658 110.8451 109.8122 108.8547 108.2004 108.2856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 10 10 24 24 8 8 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 19 19 19 20 20 20 5 5 6 6 6 6 21 21 5 5 5 9 9 9 7 7 22 22 23 23 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 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 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 8 8 8 8 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 8 17 28 29 4 11 18 30 31 6 13 6 13 9 12 9 12 11 19 20 11 19 20 5 13 5 13 10 21 10 21 14 22 23 14 22 23 14 22 23 1 3 1 3 5 12 5 12 25 26 27 25 26 27 2 4 2 4 2 4 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 1.8281 -178.4413 86.8699 -35.3915 -152.5441 -1.9426 178.4495 -86.0086 153.6803 36.4294 -0.1175 -179.0712 179.3089 0.3552 0.0593 179.7976 -179.33 0.4084 -69.651 168.4277 51.0143 110.5285 -11.3928 -128.8063 -179.7239 -0.8969 0.1258 178.9528 179.7593 0.0961 -0.0917 -179.7549 -174.5535 64.9776 -52.7787 -52.4652 -172.9341 69.3096 63.402 -57.0669 -174.8231 1.8292 -178.4548 -176.8571 2.8589 0.0215 -179.6878 179.6876 -0.0217 -62.141 58.7301 178.321 117.5294 -121.5995 -2.0087 178.1104 -1.4801 -60.6389 119.7707 54.7557 -124.8348 175.9756 -64.7072 56.3358 -63.3296 55.9875 177.0306 60.3178 179.6349 -59.322 65.4856 -55.4589 -175.0644 -179.3499 59.7056 -59.9 -55.4282 -176.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.700606 0.000000 2.264527 4.721711 0.000000 6.928664 2.262112 4.956721 0.000000 2.674892 6.687284 3.660310 6.558091 0.000000 3.695776 4.818220 3.136177 4.339001 2.281283 0.000000 4.570191 3.696475 3.226732 2.877088 3.728361 1.485529 0.000000 2.317608 5.469237 2.411575 5.332485 1.413440 1.412756 2.594914 0.000000 4.520762 5.832951 4.457176 5.259603 2.262335 1.417609 2.582496 2.279339 0.000000 4.041749 6.872482 4.686056 6.523485 1.385507 2.287740 3.725805 2.275451 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 1.13230 0.85938 0.94085 0.89007 1.12012 1.06127 1.26859 0.29030 0.26427 0.48314 1.13234 0.85932 0.94789 0.88257 1.04961 1.23276 1.16117 0.22037 0.43971 0.33050 1.13240 0.85926 0.96682 0.84630 1.16826 1.20090 1.05520 0.30266 0.32254 0.38699 1.13243 0.85924 0.97198 0.83388 1.23126 1.05485 1.13164 0.34192 0.37046 0.29051 1.15915 0.83109 0.83104 0.73194 1.00742 0.98753 1.12410 0.19315 0.12190 0.43758 1.17435 0.81395 0.75731 0.36247 0.91532 0.90547 0.78209 -0.15509 -0.14851 0.18836 1.17420 0.81420 0.71824 0.68427 0.87493 0.92910 0.89362 0.10868 0.21908 0.13600 1.17421 0.81395 0.74458 0.39449 0.83164 0.88662 0.90840 -0.01674 0.04416 0.23990 1.17428 0.81409 0.74329 0.55736 0.89391 0.93422 0.83286 0.12598 0.23015 0.27844 1.17437 0.81417 0.76331 0.27910 0.93002 0.81924 0.81697 -0.03196 -0.14150 0.19666 1.17420 0.81410 0.72207 0.66999 0.85458 0.94527 0.90046 0.10103 0.22299 0.15049 1.17413 0.81435 0.72199 0.71276 0.91623 0.91069 0.93301 0.21343 0.20975 0.21523 1.17446 0.81377 0.79803 0.18370 0.80835 0.93296 0.76899 0.06834 0.10285 0.15655 1.17459 0.81391 0.80774 0.22027 0.93315 0.73411 0.80088 0.05447 0.14201 0.07228 1.17442 0.81420 0.75216 0.58939 0.96452 0.68918 0.93250 0.17627 0.06247 0.10005 1.17441 0.81421 0.75214 0.58733 0.69110 0.93565 0.96349 0.06317 0.10956 0.17182 1.17420 0.81438 0.72830 0.66718 0.94112 0.92612 0.86715 0.23645 0.21472 0.11487 1.17420 0.81439 0.72830 0.66785 0.92781 0.88086 0.92602 0.21736 0.13758 0.21204 0.50897 0.26091 0.50531 0.26048 0.52206 0.20205 0.49232 0.19681 0.50464 0.24318 0.49226 0.17786 0.50896 0.25048 0.50953 0.25399 0.50856 0.23856 0.51078 0.26062 0.51612 0.26898 0.51580 0.26847 0.51201 0.26608 0.51126 0.26764 0.50864 0.23188 0.51126 0.26529 0.50901 0.23417 0.51052 0.25976 0.51176 0.27067 -3.9638 0.6381 1.8141 4.4056 -88.1534 -94.9423 -110.0943 -5.1053 4.9783 -0.9217 9.5766 2.7877 -12.3643 -5.1053 4.9783 -0.9217 -22.6912 -0.5011 -23.4254 -37.4328 -21.7920 33.9926 -3.4389 -11.5783 -7.9562 4.3467 -5224.2152 -2332.1083 -502.8677 88.6063 8.1218 264.5219 217.5002 -177.5910 263.2976 -1226.3861 -1058.7354 -512.7378 79.9514 -62.5950 88.0365 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 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.923070 0.000000 2.354754 4.938036 0.000000 6.991678 2.334822 4.916263 0.000000 2.687197 6.814916 3.680550 6.594183 0.000000 3.746102 4.934691 3.135216 4.381054 2.280470 0.000000 4.647332 3.774503 3.213019 2.884261 3.751319 1.509965 0.000000 2.357481 5.622780 2.428643 5.366547 1.405501 1.419344 2.624207 0.000000 4.552087 5.934693 4.468719 5.342664 2.247708 1.431162 2.626537 2.280987 0.000000 4.060837 6.994533 4.716427 6.605598 1.384411 2.314343 3.778153 2.287903 1.412886 0.000000 4.978070 2.395664 3.272258 2.479306 4.494575 2.542398 1.547889 3.310898 3.639280 4.669285 0.000000 5.126893 8.349632 6.135841 7.980948 2.531084 3.790849 5.209847 3.721561 2.648526 1.502172 6.082682 0.000000 1.420948 5.633991 1.261439 5.575297 2.494605 2.607894 3.278756 1.450800 3.711171 3.663035 3.619343 5.006043 0.000000 6.290041 1.401099 4.283064 1.253500 5.968013 3.887423 2.545278 4.742497 4.916898 6.075761 1.517762 7.467994 4.905592 0.000000 1.490318 7.455505 2.768885 7.681181 4.175717 5.047007 5.703544 3.733170 5.987771 5.550766 5.831778 6.586404 2.468984 6.975627 0.000000 8.287101 1.495121 6.175249 2.767799 8.262765 6.297511 5.007370 7.038756 7.278708 8.408863 3.788746 9.759122 6.990198 2.463406 8.713606 0.000000 2.489484 7.332283 3.366855 8.015778 4.905570 5.703033 6.277213 4.459690 6.651348 6.238334 6.036020 7.246537 3.248617 7.135514 1.531976 8.569809 0.000000 8.414017 2.490353 6.161725 3.354691 8.825137 6.942532 5.629166 7.500277 8.098077 9.160720 4.506308 10.588549 7.176065 3.234613 8.603124 1.531554 8.459025 0.000000 5.652529 4.031273 4.301692 2.741458 4.401973 2.149646 1.104278 3.488319 2.743365 4.095057 2.179117 5.382014 4.322921 2.732826 6.766219 5.097550 7.368367 5.877613 0.000000 4.569431 4.083429 2.874189 2.857421 4.155196 2.159571 1.105102 2.908187 3.381060 4.391079 2.161633 5.843562 3.195291 2.797251 5.456461 5.166669 6.182162 5.504711 1.773903 0.000000 5.636126 6.098942 5.383975 5.346320 3.298194 2.250026 2.986072 3.336334 1.089460 2.226574 3.989618 3.028616 4.737517 5.058539 7.061324 7.342383 7.702446 8.292801 2.679793 3.813286 0.000000 4.291728 2.646075 2.459372 3.161325 4.384302 2.835656 2.184461 3.111614 4.100989 4.874235 1.105856 6.322014 2.995328 2.140542 4.958275 4.051697 5.046971 4.484719 3.090353 2.472322 4.676957 0.000000 5.322314 2.602989 3.976021 3.188269 4.504753 2.766436 2.204995 3.561884 3.526555 4.509851 1.106285 5.795806 4.085923 2.142805 6.271236 4.036998 6.319490 5.011425 2.597948 3.093692 3.773320 1.774197 0.000000 2.369766 7.580329 3.999077 7.478026 1.019879 3.251850 4.676441 2.132798 3.241789 2.162236 5.324728 2.848722 2.738709 6.808424 3.773056 9.039782 4.508125 9.524168 5.389623 4.984033 4.262845 5.061065 5.337458 0.000000 5.255093 9.161938 6.483818 8.637048 2.892808 4.382060 5.811862 4.150496 3.355806 2.173582 6.826359 1.106998 5.313260 8.203823 6.661126 10.563206 7.482686 11.304340 6.004325 6.286862 3.768277 7.008982 6.668019 2.976267 0.000000 5.251182 8.656790 6.471109 8.568103 2.871698 4.393322 5.831444 4.141825 3.376293 2.173871 6.484441 1.106850 5.303247 7.920818 6.646252 10.102531 7.115281 10.956680 6.094600 6.527170 3.804252 6.626928 6.071638 2.941972 1.785977 0.000000 6.093818 8.504583 6.850994 8.031892 3.425010 4.157799 5.420225 4.426149 2.799044 2.145507 6.321184 1.101746 5.807081 7.600846 7.572757 9.854005 8.216343 10.794085 5.371356 6.137209 2.757811 6.732569 5.956854 3.893486 1.782002 1.782170 0.000000 2.116879 7.166540 2.417022 7.233700 4.681224 5.125631 5.527316 3.968172 6.228598 6.001036 5.672799 7.163641 2.570922 6.645221 1.104122 8.318028 2.187325 8.054715 6.587905 5.085472 7.260505 4.782909 6.285752 4.456400 7.231637 7.357954 8.089919 0.000000 2.056249 8.529886 3.754075 8.654779 4.553323 5.755700 6.546556 4.385546 6.546411 5.925227 6.816849 6.782195 3.295319 7.995881 1.102407 9.795289 2.197725 9.676862 7.569493 6.278699 7.629903 5.995927 7.237769 3.953712 6.693252 6.814064 7.822946 1.808775 0.000000 8.867923 2.055978 6.873367 3.754472 8.806353 6.943825 5.766408 7.654181 7.841366 8.925592 4.425178 10.215437 7.629035 3.285154 9.282957 1.102048 8.981886 2.197022 5.855051 6.056610 7.880287 4.650879 4.431058 9.558922 11.085029 10.463902 10.287657 8.970705 10.377210 0.000000 8.787492 2.123928 6.670166 2.440189 8.518680 6.406534 5.024660 7.322045 7.281058 8.518916 4.043673 9.834504 7.427640 2.583443 9.325346 1.104482 9.321381 2.188821 4.882811 5.182255 7.200214 4.545554 4.307747 9.367741 10.625745 10.265853 9.824897 8.907416 10.381419 1.810319 0.000000 3.443678 8.028020 4.155856 8.759295 5.969123 6.732334 7.214383 5.502649 7.724655 7.317322 6.924415 8.307902 4.216413 7.909093 2.172348 9.167978 1.106136 8.901072 8.315351 7.026031 8.775975 5.887947 7.262613 5.529939 8.492354 8.167382 9.293913 2.548016 2.541499 9.568595 9.969677 0.000000 2.790963 6.335758 2.907950 7.195605 4.932984 5.326734 5.705057 4.258749 6.382979 6.177481 5.244544 7.311015 3.058114 6.256043 2.180270 7.546487 1.102877 7.445755 6.797954 5.657306 7.379207 4.203428 5.518308 4.745711 7.687024 7.210079 8.196950 2.512077 3.109255 7.920694 8.339949 1.789003 0.000000 2.731641 7.805850 4.068489 8.593296 4.783972 5.904421 6.667102 4.621664 6.661057 6.073561 6.427225 6.909023 3.665655 7.640680 2.186339 9.112944 1.103992 9.146667 7.722512 6.727800 7.709472 5.507463 6.537862 4.253684 7.162101 6.621568 7.902992 3.106855 2.552785 9.444166 9.863619 1.790474 1.795586 0.000000 8.034168 2.798775 5.707158 2.895430 8.495691 6.571668 5.202149 7.128465 7.781520 8.857730 4.320833 10.317576 6.770324 3.054366 8.219730 2.181695 8.255730 1.102893 5.454149 4.888544 8.000524 4.306468 5.034038 9.200929 10.951854 10.774128 10.543752 7.576606 9.258089 3.109854 2.512587 8.695807 7.312497 9.018506 0.000000 8.057040 2.720854 5.875056 4.034599 8.729919 7.046648 5.874270 7.412362 8.264301 9.201905 4.634319 10.636231 6.926583 3.630261 8.103268 2.183306 7.805217 1.103701 6.300831 5.753688 8.580393 4.361393 5.104035 9.338921 11.349673 10.918855 10.936073 7.579968 9.185081 2.551451 3.105773 8.167326 6.766093 8.496292 1.794796 0.000000 9.505728 3.445348 7.239591 4.162321 9.916594 7.994852 6.643317 8.592929 9.118061 10.217743 5.556743 11.634776 8.272359 4.211517 9.654781 2.172029 9.486477 1.106173 6.802607 6.501822 9.252727 5.585135 6.018204 10.626024 12.358744 12.012519 11.800674 9.073728 10.723909 2.538259 2.554286 9.877518 8.467830 10.187729 1.789441 1.791057 0.000000 0.4888617 0.2060385 0.1541868 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9195 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.930833565784 -860.898800993872 0.032032571912 -861.207256515686 -0.308455521814 -861.263613179749 -0.056356664063 -861.357310844597 -0.093697664849 -861.361553078858 -0.004242234261 -861.361980247564 -0.000427168706 -861.362112430529 -0.000132182965 -861.362123969447 -0.000011538918 -861.362243213333 -0.000119243886 -861.362242886768 0.000000326565 -861.362243471200 -0.000000584432 -861.362243511898 -0.000000040698 -861.362243531937 -0.000000020039 -861.362243534543 -0.000000002607 -861.362243534632 -0.000000000088 -861.362243534630 0.000000000002 -861.362243535 17 8.581347412286e+02 -4.652348137253e+03 1.613229229419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55947366e+00 2.51050888e-01 7.13712137e-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 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020865496 0.013520960 -0.000489009 -0.011121245 -0.004686054 0.018121383 0.062118113 -0.042943738 -0.004613146 0.031819471 0.019479008 -0.059210906 0.022199465 0.004063125 -0.004851800 -0.004157240 -0.001391157 -0.001658460 0.008767637 -0.001228302 -0.012047817 -0.001289393 0.003007383 0.001203669 -0.011385604 -0.007844206 0.002681650 0.002073328 -0.003315808 0.000804062 -0.008545592 -0.006303299 0.001557491 -0.007370850 0.012415183 0.000121703 -0.044495334 0.041813001 0.000069356 -0.028927927 -0.013311512 0.047682497 -0.007066489 -0.001467986 -0.005612924 0.003411120 0.002962930 0.008729925 0.006063969 -0.004469623 0.007956238 0.002556495 -0.006119189 -0.008187249 -0.003478088 -0.002924207 0.002817404 0.001179073 0.001247291 0.004959510 0.005921722 0.011254268 -0.002264344 0.005216665 0.008538926 -0.002425563 0.003491436 0.000030408 -0.002951515 -0.010707299 -0.004789114 0.002274581 -0.003704396 -0.000352833 -0.002285676 -0.002817036 -0.000536930 0.003455490 0.001333726 -0.000812041 -0.000228517 -0.001090627 -0.002351216 0.001421988 0.001626594 -0.007231437 0.001186916 0.006925671 -0.000676585 -0.002722051 0.003216542 -0.001113205 0.000136026 -0.002391226 -0.005953809 -0.000034232 0.001813789 -0.000236464 -0.001471027 -0.004774143 0.002990791 0.001392356 0.000308281 0.001896455 -0.001511991 -0.002386121 -0.002295888 0.004205949 0.006531010 -0.000865125 0.001788033 0.062118113 0.013852002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -861.377800661179 -861.377832879260 -0.000032218081 -861.377832845747 0.000000033513 -861.377833010638 -0.000000164891 -861.377833085353 -0.000000074715 -861.377833097524 -0.000000012171 -861.377833097693 -0.000000000168 -861.377833097723 -0.000000000030 -861.377833097694 0.000000000029 -861.377833098 9 8.572668461091e+02 -4.610037774576e+03 1.592642813711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 939524096 MDV= 654436029 LenX= 654436029 LenY= 654388064 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795727 -18.790394 -18.748367 -18.747827 -14.047345 -10.021317 -10.015044 -9.952501 -9.948723 -9.946301 -9.934849 -9.911176 -9.910915 -9.898477 -9.893792 -9.893271 -9.891336 -9.885343 -0.991711 -0.991596 -0.917179 -0.915458 -0.904162 -0.735678 -0.718817 -0.702161 -0.691805 -0.677279 -0.642786 -0.609855 -0.582124 -0.563136 -0.534789 -0.524794 -0.492218 -0.481009 -0.474227 -0.439400 -0.426501 -0.418671 -0.413391 -0.404961 -0.402904 -0.391343 -0.389394 -0.383624 -0.379077 -0.372710 -0.361739 -0.358558 -0.353406 -0.346201 -0.343312 -0.332001 -0.328603 -0.323917 -0.321974 -0.316369 -0.308590 -0.291451 -0.287470 -0.281069 -0.247231 -0.242784 -0.223573 -0.219515 -0.213583 -0.193024 -0.065599 -0.031435 0.015945 0.044988 0.058295 0.071833 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2.887111 3.070966 2.904918 2.677390 2.847021 2.904067 2.985005 2.919302 2.942339 3.019046 3.649406 5.056676 5.045437 5.262182 5.389978 57.409961 57.404963 57.413424 57.406952 57.406673 57.406833 57.384722 57.388458 57.380470 57.403044 57.380755 57.392682 57.386839 80.073593 105.849385 105.848011 105.841839 105.840197 8.572668461091D+02 PT3711.600S 2018-04-10T19:40:03.000+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 36 37 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.310296 -0.256245 -0.241350 -0.218172 -0.424897 0.404277 -0.552314 -0.021217 -0.584586 0.379611 -0.555198 -0.821562 0.192000 0.246577 -0.255167 -0.262882 -0.684495 -0.686409 0.230119 0.234207 0.275895 0.310868 0.252177 0.329873 0.240559 0.236479 0.252878 0.228596 0.214899 0.215731 0.221912 0.221098 0.259478 0.223446 0.256823 0.229720 0.217567 0.00000 -10.02132 -10.01504 -9.95250 -9.94872 -9.94630 -9.93485 -9.91118 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79573 -18.79039 -18.74837 -18.74783 -14.04735 -10.02132 -10.01504 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0.17454 -0.11679 -0.06570 -0.04428 -0.62576 -0.58713 -0.39294 0.05665 0.11874 -0.05697 -0.27281 -1.02047 0.31995 1.86791 -0.58532 -0.52767 0.25599 0.32273 0.06386 -0.57399 0.03107 -0.02192 -0.21329 -0.22107 0.03150 -0.07055 0.30664 -0.13874 0.00796 -0.00089 0.02884 0.03505 -0.02741 -0.02718 -0.02433 0.00193 0.00049 -0.08073 -0.00320 -0.01261 0.01154 -0.12876 -0.01192 0.00722 -0.00455 -0.00056 0.00249 0.01282 0.00530 0.00026 0.00285 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S 1.13239 0.85933 0.94481 0.90624 1.10118 1.04863 1.26616 0.30252 0.27499 0.48628 1.13242 0.85927 0.95205 0.89840 1.03349 1.22776 1.14952 0.22799 0.44574 0.33905 1.13251 0.85918 0.97172 0.86692 1.12860 1.19906 1.05134 0.31678 0.34538 0.39715 1.13253 0.85917 0.97537 0.85780 1.23924 1.04660 1.09247 0.37842 0.38805 0.27956 1.15916 0.83109 0.83090 0.73505 1.00666 0.98795 1.12167 0.19879 0.11876 0.43585 1.17438 0.81398 0.75547 0.38998 0.90734 0.89606 0.78054 -0.15149 -0.14344 0.18952 1.17422 0.81421 0.72006 0.68745 0.86025 0.94059 0.88704 0.10685 0.21690 0.12964 1.17423 0.81396 0.74622 0.39606 0.83604 0.88518 0.90176 -0.01812 0.01643 0.23825 1.17431 0.81412 0.74208 0.57132 0.88799 0.92615 0.82922 0.11544 0.22402 0.28025 1.17440 0.81419 0.76257 0.29738 0.92499 0.81384 0.81594 -0.03618 -0.13232 0.19830 1.17423 0.81411 0.72554 0.66235 0.84602 0.94229 0.90086 0.10234 0.22134 0.14681 1.17416 0.81436 0.72157 0.71963 0.90773 0.90532 0.92982 0.20874 0.20923 0.21500 1.17457 0.81377 0.79566 0.24397 0.79020 0.91703 0.75409 0.07022 0.09874 0.17265 1.17470 0.81395 0.80899 0.24999 0.90655 0.71574 0.79609 0.05774 0.15825 0.05844 1.17444 0.81420 0.75010 0.60219 0.97211 0.67186 0.92889 0.17566 0.06249 0.10343 1.17444 0.81421 0.75056 0.60335 0.67765 0.92024 0.97576 0.07333 0.09551 0.17898 1.17424 0.81440 0.72826 0.67202 0.93663 0.91659 0.86287 0.23740 0.20257 0.11814 1.17423 0.81441 0.72819 0.67306 0.92245 0.86272 0.93197 0.20952 0.11830 0.22836 0.51218 0.25964 0.50783 0.24793 0.51431 0.22108 0.50231 0.20371 0.50700 0.24197 0.48581 0.17844 0.50669 0.25490 0.50688 0.25698 0.50862 0.23996 0.50987 0.25319 0.51651 0.26492 0.51633 0.26440 0.51048 0.25838 0.50726 0.27721 0.50836 0.24046 0.50914 0.27010 0.50835 0.24069 0.50867 0.26406 0.50739 0.27993 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 36 37 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.322543 -0.265680 -0.268636 -0.249213 -0.425881 0.387648 -0.537201 0.010000 -0.564896 0.366904 -0.535913 -0.805566 0.169087 0.259570 -0.255372 -0.264040 -0.663110 -0.663217 0.228182 0.244233 0.264611 0.293978 0.251037 0.335744 0.238415 0.236142 0.251422 0.236937 0.218571 0.219276 0.231136 0.215526 0.251185 0.220760 0.250959 0.227269 0.212675 0.00000 -1.46446794e+00 3.31973545e-01 8.58710485e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7223 0.8438 2.1826 4.3967 -84.8310 -93.8958 -111.5956 -4.8393 5.8537 -1.4234 11.9431 2.8784 -14.8215 -4.8393 5.8537 -1.4234 -3.9405 -4.7088 -19.1923 -40.1146 -23.8376 38.0667 -5.5666 -12.0924 -5.1142 2.2891 -5300.5528 -2392.7941 -514.1399 81.0828 21.7490 274.7257 206.8480 -185.5001 254.1601 -1257.7216 -1110.7663 -528.3445 73.1095 -65.4139 87.8508 0 -861.3778331 6.374E-9 1.025E-5 8.879406,2.1399904,-11.0193963,-3.5979152,4.3520708,-1.0582716 C01 [X(C13H19N1O4)] -1.4644679 0.3319735 0.8587105 @ 0.000008921 0.000008169 0.000015894 -0.000023986 -0.000003406 -0.000005648 -0.000007937 0.000010241 -0.000003772 0.000008679 0.000004501 -0.000022519 0.000018917 -0.000001713 -0.000022686 -0.000005336 -0.000025743 0.000010107 0.000004052 0.000006302 0.000016076 0.000016776 0.000041005 0.000000948 -0.000001966 -0.000002395 -0.000008210 -0.000015489 0.000005105 0.000003116 -0.000018807 -0.000002786 0.000009756 0.000008116 -0.000003634 -0.000001246 -0.000009214 -0.000041472 0.000004664 0.000015875 -0.000009747 0.000025001 -0.000006957 -0.000002219 -0.000012678 0.000017263 0.000005575 0.000001769 -0.000015814 -0.000003457 -0.000001452 0.000005542 -0.000000103 0.000020741 0.000001879 0.000000046 0.000002789 -0.000001395 0.000006471 -0.000011221 0.000002846 0.000004585 -0.000001613 -0.000000045 -0.000000078 -0.000006609 0.000000434 -0.000000889 -0.000002512 -0.000004741 -0.000004504 -0.000003693 -0.000006407 -0.000003923 0.000003125 0.000001167 0.000006753 0.000004617 0.000000969 0.000002515 -0.000008498 -0.000002132 -0.000003624 -0.000000920 0.000005619 -0.000002125 -0.000004483 0.000000516 0.000004617 -0.000002197 0.000002511 0.000000850 0.000004709 0.000007048 0.000001767 0.000001361 0.000006350 0.000004960 0.000001546 -0.000001513 0.000003274 0.000003370 -0.000003819 -0.000001569 -0.000005731 -0.000004541 -0.000002523 0.000002759 -0.000003381 -0.000000827 -0.000006662 234.14339999999987 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000291755 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11656.inp" -scrdir="/scratch/" chk=000291755-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 000291755 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000111 0.000036 0.110643 0.028387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.031418e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.7502361504 218 508 218 68 68 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 37 37 37 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 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.923070 0.000000 2.354755 4.938036 0.000000 6.991679 2.334822 4.916263 0.000000 2.687197 6.814917 3.680550 6.594183 0.000000 3.746102 4.934691 3.135216 4.381055 2.280470 0.000000 4.647333 3.774503 3.213019 2.884261 3.751319 1.509965 0.000000 2.357481 5.622780 2.428642 5.366547 1.405502 1.419344 2.624206 0.000000 4.552087 5.934693 4.468719 5.342664 2.247709 1.431162 2.626537 2.280988 0.000000 4.060838 6.994534 4.716428 6.605599 1.384411 2.314343 3.778153 2.287904 1.412887 0.000000 4.978070 2.395664 3.272258 2.479306 4.494575 2.542398 1.547890 3.310897 3.639280 4.669285 0.000000 5.126893 8.349632 6.135841 7.980948 2.531084 3.790849 5.209847 3.721562 2.648526 1.502172 6.082682 0.000000 1.420949 5.633990 1.261439 5.575297 2.494605 2.607894 3.278755 1.450800 3.711171 3.663035 3.619343 5.006043 0.000000 6.290041 1.401098 4.283064 1.253501 5.968013 3.887424 2.545278 4.742497 4.916899 6.075762 1.517762 7.467995 4.905592 0.000000 1.490318 7.455505 2.768885 7.681181 4.175717 5.047007 5.703544 3.733170 5.987772 5.550767 5.831778 6.586405 2.468985 6.975627 0.000000 8.287101 1.495121 6.175249 2.767799 8.262766 6.297511 5.007371 7.038756 7.278708 8.408864 3.788746 9.759122 6.990197 2.463406 8.713606 0.000000 2.489484 7.332283 3.366855 8.015778 4.905570 5.703032 6.277213 4.459690 6.651348 6.238334 6.036020 7.246537 3.248617 7.135514 1.531976 8.569809 0.000000 8.414017 2.490352 6.161724 3.354691 8.825137 6.942532 5.629165 7.500276 8.098077 9.160720 4.506308 10.588549 7.176065 3.234612 8.603124 1.531553 8.459025 0.000000 5.652530 4.031273 4.301692 2.741458 4.401974 2.149646 1.104278 3.488318 2.743364 4.095057 2.179117 5.382014 4.322921 2.732827 6.766219 5.097550 7.368367 5.877613 0.000000 4.569432 4.083429 2.874190 2.857421 4.155196 2.159572 1.105102 2.908188 3.381061 4.391079 2.161634 5.843563 3.195291 2.797252 5.456461 5.166669 6.182162 5.504710 1.773903 0.000000 5.636127 6.098942 5.383975 5.346321 3.298195 2.250027 2.986072 3.336335 1.089460 2.226575 3.989619 3.028617 4.737518 5.058540 7.061325 7.342383 7.702446 8.292801 2.679793 3.813286 0.000000 4.291728 2.646075 2.459371 3.161325 4.384303 2.835656 2.184461 3.111614 4.100990 4.874236 1.105857 6.322014 2.995328 2.140542 4.958275 4.051697 5.046970 4.484718 3.090354 2.472323 4.676958 0.000000 5.322314 2.602989 3.976021 3.188269 4.504753 2.766435 2.204994 3.561884 3.526555 4.509851 1.106285 5.795806 4.085922 2.142805 6.271236 4.036998 6.319490 5.011424 2.597948 3.093692 3.773321 1.774197 0.000000 2.369766 7.580329 3.999077 7.478027 1.019878 3.251850 4.676441 2.132798 3.241790 2.162236 5.324728 2.848722 2.738710 6.808424 3.773057 9.039782 4.508126 9.524168 5.389622 4.984034 4.262845 5.061065 5.337458 0.000000 5.255094 9.161938 6.483818 8.637048 2.892808 4.382060 5.811862 4.150496 3.355806 2.173581 6.826359 1.106998 5.313260 8.203824 6.661127 10.563206 7.482686 11.304340 6.004325 6.286862 3.768277 7.008983 6.668019 2.976267 0.000000 5.251183 8.656790 6.471109 8.568103 2.871698 4.393322 5.831444 4.141826 3.376293 2.173870 6.484441 1.106850 5.303247 7.920818 6.646252 10.102532 7.115281 10.956680 6.094599 6.527170 3.804252 6.626929 6.071637 2.941972 1.785977 0.000000 6.093818 8.504583 6.850994 8.031893 3.425010 4.157799 5.420226 4.426149 2.799044 2.145507 6.321184 1.101746 5.807081 7.600847 7.572758 9.854006 8.216343 10.794085 5.371356 6.137209 2.757812 6.732570 5.956854 3.893486 1.782001 1.782170 0.000000 2.116879 7.166540 2.417023 7.233701 4.681223 5.125631 5.527316 3.968172 6.228599 6.001037 5.672799 7.163641 2.570922 6.645221 1.104121 8.318028 2.187325 8.054714 6.587905 5.085473 7.260506 4.782909 6.285753 4.456400 7.231638 7.357954 8.089919 0.000000 2.056248 8.529886 3.754075 8.654779 4.553322 5.755699 6.546556 4.385546 6.546411 5.925227 6.816849 6.782194 3.295319 7.995881 1.102407 9.795289 2.197725 9.676862 7.569493 6.278700 7.629903 5.995927 7.237769 3.953712 6.693252 6.814064 7.822946 1.808775 0.000000 8.867923 2.055977 6.873367 3.754472 8.806354 6.943825 5.766408 7.654181 7.841365 8.925592 4.425178 10.215437 7.629035 3.285153 9.282957 1.102047 8.981886 2.197022 5.855051 6.056609 7.880287 4.650879 4.431058 9.558922 11.085029 10.463902 10.287657 8.970705 10.377210 0.000000 8.787492 2.123928 6.670166 2.440189 8.518681 6.406534 5.024660 7.322045 7.281058 8.518917 4.043673 9.834504 7.427640 2.583442 9.325346 1.104482 9.321380 2.188820 4.882811 5.182255 7.200215 4.545554 4.307747 9.367741 10.625745 10.265853 9.824897 8.907416 10.381419 1.810319 0.000000 3.443677 8.028020 4.155855 8.759295 5.969122 6.732333 7.214382 5.502648 7.724655 7.317321 6.924414 8.307902 4.216413 7.909093 2.172348 9.167978 1.106136 8.901071 8.315350 7.026031 8.775975 5.887946 7.262613 5.529939 8.492354 8.167382 9.293913 2.548016 2.541499 9.568595 9.969677 0.000000 2.790963 6.335758 2.907950 7.195605 4.932984 5.326734 5.705057 4.258749 6.382980 6.177482 5.244544 7.311015 3.058114 6.256043 2.180270 7.546487 1.102876 7.445755 6.797955 5.657307 7.379208 4.203428 5.518308 4.745712 7.687024 7.210079 8.196950 2.512077 3.109255 7.920695 8.339950 1.789002 0.000000 2.731640 7.805850 4.068488 8.593296 4.783971 5.904420 6.667102 4.621663 6.661057 6.073561 6.427225 6.909023 3.665655 7.640680 2.186340 9.112945 1.103992 9.146666 7.722512 6.727800 7.709473 5.507463 6.537862 4.253684 7.162101 6.621568 7.902991 3.106855 2.552785 9.444166 9.863619 1.790474 1.795586 0.000000 8.034168 2.798775 5.707157 2.895430 8.495691 6.571667 5.202149 7.128464 7.781520 8.857731 4.320833 10.317576 6.770323 3.054365 8.219730 2.181696 8.255729 1.102893 5.454149 4.888543 8.000525 4.306467 5.034038 9.200929 10.951854 10.774128 10.543752 7.576605 9.258089 3.109853 2.512587 8.695806 7.312497 9.018505 0.000000 8.057041 2.720854 5.875056 4.034599 8.729919 7.046648 5.874270 7.412362 8.264302 9.201906 4.634320 10.636231 6.926583 3.630260 8.103268 2.183306 7.805217 1.103700 6.300831 5.753688 8.580394 4.361393 5.104035 9.338922 11.349674 10.918856 10.936074 7.579968 9.185081 2.551450 3.105773 8.167326 6.766093 8.496293 1.794796 0.000000 9.505728 3.445348 7.239591 4.162321 9.916595 7.994853 6.643317 8.592929 9.118061 10.217744 5.556743 11.634777 8.272359 4.211517 9.654781 2.172030 9.486477 1.106173 6.802607 6.501822 9.252728 5.585135 6.018204 10.626024 12.358744 12.012519 11.800675 9.073728 10.723909 2.538260 2.554286 9.877517 8.467830 10.187729 1.789440 1.791057 0.000000 C13H19NO4 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 0 0 234.14339999999987 AuxInfo=1/0/N:18,17,12,16,15,7,11,9,10,6,14,8,13,5,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:37OOO1O1NC3CC3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s6;s5s9;s7;s10;s1s3s8;s2s4s11;s1;s2;s15;s16;s7;s7;s9;s11;s11;s5;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4888617 0.2060385 0.1541868 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= 10731 NPrTT= 54391 LenC2= 9195 LenP2D= 28910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.10D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -860.947815175891 -860.817206134009 0.130609041881 -861.174576303930 -0.357370169921 -861.181920032968 -0.007343729038 -861.318168575225 -0.136248542257 -861.377087195837 -0.058918620612 -861.377198779537 -0.000111583699 -861.377882665750 -0.000683886214 -861.377930387658 -0.000047721908 -861.377933697971 -0.000003310312 -861.377831852312 0.000101845659 -861.377831798741 0.000000053572 -861.377832155573 -0.000000356832 -861.377832231364 -0.000000075791 -861.377832277323 -0.000000045959 -861.377832278443 -0.000000001120 -861.377832278571 -0.000000000128 -861.377832278566 0.000000000005 -861.377832278554 0.000000000013 -861.377832279 19 8.572668847930e+02 -4.610037731248e+03 1.592642778026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 939524096 MDV= 654435665 LenX= 654435665 LenY= 654387700 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186773. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.68D+02 1.52D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.45D+02 3.38D+00. 111 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 3.99D-01 5.31D-02. 111 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.14D-04 9.32D-04. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.21D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.20D-12 9.25D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 5.38D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 516 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.885 -11.475 195.122 9.348 -2.571 113.518 310.854 -21.391 344.603 33.799 -5.781 204.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2353.100S 2018-04-10T19:50:04.000+02:00 -18.79573 -18.79039 -18.74837 -18.74783 -14.04735 -10.02132 -10.01504 -9.95250 -9.94872 -9.94630 -9.93485 -9.91117 -9.91091 -9.89848 -9.89380 -9.89326 -9.89134 -9.88534 -0.99171 -0.99160 -0.91718 -0.91546 -0.90416 -0.73568 -0.71882 -0.70216 -0.69180 -0.67728 -0.64278 -0.60986 -0.58212 -0.56314 -0.53479 -0.52479 -0.49222 -0.48101 -0.47423 -0.43940 -0.42650 -0.41867 -0.41339 -0.40496 -0.40290 -0.39134 -0.38939 -0.38362 -0.37908 -0.37271 -0.36174 -0.35856 -0.35341 -0.34620 -0.34331 -0.33200 -0.32860 -0.32392 -0.32197 -0.31637 -0.30859 -0.29145 -0.28747 -0.28107 -0.24723 -0.24278 -0.22357 -0.21951 -0.21358 -0.19303 -0.06560 -0.03143 0.01595 0.04499 0.05829 0.07183 0.07688 0.08491 0.09954 0.10101 0.10649 0.11257 0.11438 0.12553 0.13155 0.14142 0.14526 0.14870 0.15615 0.16113 0.16334 0.16441 0.16755 0.17037 0.17086 0.17809 0.18292 0.19144 0.19598 0.20028 0.20267 0.20310 0.21048 0.21874 0.23382 0.24519 0.24684 0.24897 0.25883 0.26325 0.26678 0.26933 0.27359 0.28076 0.28336 0.29213 0.29863 0.30097 0.31012 0.31357 0.31462 0.33015 0.33841 0.34795 0.35449 0.37122 0.37388 0.38186 0.39253 0.40184 0.40613 0.42412 0.43013 0.43305 0.44850 0.45914 0.46271 0.46975 0.48999 0.50094 0.51192 0.52166 0.52756 0.52980 0.54256 0.55402 0.57976 0.59821 0.61893 0.66331 0.67603 0.70141 0.71595 0.73234 0.73895 0.76249 0.76968 0.80359 0.81754 0.82114 0.83291 0.84052 0.86291 0.87400 0.88034 0.88421 0.90573 0.91418 0.92657 0.94185 0.94550 0.94994 0.98782 1.01055 1.02253 1.03543 1.05036 1.05677 1.07285 1.08287 1.08430 1.09063 1.09350 1.10233 1.10996 1.12281 1.13799 1.16103 1.17988 1.23691 1.24765 1.27281 1.29274 1.33312 1.34789 1.35991 1.44533 1.47692 1.67454 1.70896 1.72964 1.76418 22.33093 22.42272 22.46650 22.49342 22.49587 22.57620 22.61729 22.61973 22.62117 22.64611 22.68721 22.70223 22.76749 31.49436 41.52137 41.52479 41.55208 41.57117 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 36 37 O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.322545 -0.265704 -0.268626 -0.249217 -0.425876 0.387648 -0.537230 0.010060 -0.564961 0.366962 -0.536058 -0.805591 0.169138 0.259575 -0.255414 -0.263982 -0.663068 -0.663146 0.228179 0.244236 0.264599 0.294045 0.251057 0.335745 0.238410 0.236144 0.251421 0.236959 0.218580 0.219265 0.231129 0.215518 0.251174 0.220749 0.250928 0.227238 0.212656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C C C C C C C C C C -0.322545 -0.265704 -0.268626 -0.249217 -0.090131 0.387648 -0.064816 0.010060 -0.300362 0.366962 0.009044 -0.079615 0.169138 0.259575 0.200125 0.186412 0.024373 0.027677 0.00000 1.42693555e+00 5.69840594e-02 9.76019133e-01 1.96885138e+02 -1.14754448e+01 1.95121705e+02 9.34805617e+00 -2.57093500e+00 1.13517750e+02 -5.2538 -3.0934 0.0008 0.0009 0.0010 3.6246 15.6234 23.3177 36.9193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5959 23.2562 36.9067 50.5422 57.6450 68.1121 70.4331 81.9138 97.9716 108.8902 120.3774 152.1898 162.6324 205.1244 215.6782 222.1031 228.0137 290.9884 305.1400 322.9232 333.4673 390.3469 400.7312 435.1835 457.1168 513.0064 556.3544 594.7271 619.1221 631.5715 664.6664 683.3592 702.8224 735.8920 763.6922 774.8599 803.6000 812.8701 822.8642 829.8619 837.3735 902.8763 977.4044 988.7713 999.5554 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