Gaussian 09 GINC-KIMIK2019 CBGUSER 000146756 EM64L-G09RevD.01 20-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 256.1720999999999 0 1 AuxInfo=1/0/N:18,11,9,7,6,8,15,16,19,20,12,10,13,14,17,4,5,1,2,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s7;s8;s9;s10;s12;s4s13;s10;s14s15;s5s13;s11;s17;s4s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10238.inp" -scrdir="/scratch/" chk=000146756.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 000146756 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 16 16 16 14 14 12 12 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 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R38 R39 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 20 4 5 5 14 20 17 7 8 21 22 9 23 24 10 25 26 11 27 28 12 15 18 29 30 13 31 14 17 16 16 32 33 19 34 35 36 20 37 38 1.2792 1.2519 1.252 1.396 1.3815 1.4257 1.5298 1.5302 1.0974 1.0975 1.5295 1.0968 1.0969 1.5073 1.0977 1.0978 1.5284 1.0968 1.097 1.389 1.3865 1.5203 1.0962 1.0962 1.4036 1.0746 1.4145 1.4003 1.4014 1.3939 1.0864 1.0868 1.3905 1.0945 1.0946 1.0946 1.3886 1.0863 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 1 1 14 2 2 3 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 12 9 9 9 18 18 29 10 10 13 12 12 14 4 4 13 10 10 16 14 14 15 5 5 13 11 11 11 34 34 35 17 17 20 4 4 19 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 14 20 20 3 17 17 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 15 15 18 29 30 29 30 30 13 31 31 14 17 17 13 16 16 16 32 32 15 33 33 13 19 19 34 35 36 35 36 36 20 37 37 19 38 38 121.7389 118.6341 119.627 122.4958 118.7513 118.7529 111.2616 109.5959 109.4131 109.7607 109.9897 106.7116 111.3266 109.6469 109.4726 109.6181 109.5122 107.1712 111.6851 110.2181 109.9517 109.9539 109.3506 105.4937 111.3465 109.6386 109.5078 109.6546 109.4805 107.1168 119.3666 119.2829 121.3504 111.4851 109.8444 109.891 109.2318 109.0636 107.2232 119.9937 111.3848 128.6205 118.7867 122.1209 119.0924 119.9759 119.7509 120.2732 119.56 121.0546 119.3853 120.036 121.5882 118.3757 122.1132 117.4604 120.4265 110.2587 111.0126 110.9939 108.0733 108.0819 108.3141 119.6097 122.8826 117.5077 121.2685 115.0217 123.7098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 20 20 1 1 14 14 2 2 3 3 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 25 25 26 26 7 7 7 27 27 27 28 28 28 8 8 15 15 8 8 12 12 9 9 9 29 29 29 30 30 30 10 10 31 31 12 12 17 17 12 12 14 14 4 4 13 13 10 10 32 32 5 5 13 13 17 17 37 37 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 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 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 13 16 13 16 19 38 19 38 13 19 13 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 15 12 15 12 15 18 29 30 18 29 30 18 29 30 13 31 13 31 16 32 16 32 34 35 36 34 35 36 34 35 36 14 17 14 17 4 16 4 16 5 19 5 19 15 33 15 33 14 33 14 33 20 37 20 37 4 38 4 38 -179.961 0.0488 0.0062 -179.984 179.9583 -0.0246 -0.01 -179.9928 -179.9605 0.0016 0.0093 179.9713 178.6286 -59.8987 57.4063 57.0536 178.5263 -64.1687 -59.6319 61.8408 179.1459 178.5318 -58.9329 56.9507 -59.9892 62.546 178.4297 57.1283 179.6635 -64.4528 -178.638 59.8358 -57.4191 59.8725 -61.6537 -178.9086 -57.4389 -178.9651 63.78 89.9992 -89.9114 -32.6871 147.4023 -148.0729 32.0165 178.6122 -60.1636 57.5685 -59.8709 61.3533 179.0854 57.3773 178.6015 -63.6664 -179.9143 -0.2576 -0.0056 179.6511 179.9144 0.0537 0.0056 -179.8551 179.9148 -60.3481 60.179 58.3344 178.0715 -61.4014 -58.5599 61.1772 -178.2957 0.0029 -179.9837 -179.588 0.4254 -179.9904 -0.0003 -0.0034 179.9867 -0.0482 179.9908 179.9652 0.0043 179.9905 -0.0514 0.0003 179.9584 -0.0029 -179.9624 179.8602 -0.0993 -179.9706 0.0307 -0.0079 179.9934 0.0108 179.9921 -179.9904 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10084 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00368 0.00372 0.00385 0.00401 0.00483 0.01294 0.01608 0.01839 0.01895 0.01933 0.02026 0.02039 0.02098 0.02119 0.02125 0.02138 0.02170 0.02210 0.02219 0.02227 0.02763 0.03481 0.03492 0.03551 0.03556 0.04157 0.04797 0.04828 0.04839 0.04872 0.05467 0.05547 0.05609 0.08209 0.08430 0.08432 0.08434 0.09099 0.09733 0.12157 0.12261 0.12269 0.12273 0.12767 0.13211 0.15721 0.15997 0.16000 0.16002 0.16005 0.16048 0.16074 0.19393 0.21869 0.21905 0.21906 0.22260 0.22277 0.22503 0.22685 0.23654 0.24161 0.24668 0.24916 0.25008 0.25217 0.28426 0.29350 0.29481 0.29563 0.30072 0.31053 0.31813 0.33827 0.33908 0.33922 0.33970 0.33984 0.34020 0.34036 0.34039 0.34093 0.34101 0.34238 0.34282 0.34295 0.34839 0.35198 0.35244 0.35405 0.35904 0.36508 0.37534 0.41475 0.42309 0.43869 0.44640 0.45625 0.46155 0.46346 0.46962 0.47326 0.49354 0.65377 0.70637 0.79480 0.81603 RFO step: Lambda=-1.99069756D-08. 1 2 0.00099041 0.00000037 0.00000015 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 R38 R39 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 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.50319 2.45312 2.45153 2.70329 2.60758 2.77818 2.91852 2.94174 2.09430 2.09568 2.92037 2.09828 2.09776 2.86785 2.09043 2.09410 2.92151 2.09805 2.09738 2.65426 2.70546 2.91752 2.09614 2.09604 2.70797 2.06017 2.73343 2.73694 2.68167 2.63565 2.07123 2.06478 2.65709 2.08902 2.09074 2.09107 2.64134 2.06318 2.05979 2.09577 2.09939 2.08803 2.13884 2.05669 2.08766 1.96176 1.91640 1.91284 1.90243 1.90979 1.85768 1.97499 1.90821 1.90723 1.90813 1.90653 1.85488 1.96232 1.89657 1.89293 1.92182 1.91846 1.86910 1.97417 1.91075 1.90858 1.90567 1.90615 1.85469 2.10670 2.09356 2.08252 1.97146 1.90539 1.90483 1.91243 1.91125 1.85482 2.12957 2.09207 2.06154 2.03535 2.20696 2.04087 2.11246 2.04660 2.12412 2.10956 2.08326 2.09032 2.08523 2.05697 2.14098 2.16732 2.02128 2.09458 1.94594 1.93668 1.93843 1.88115 1.88092 1.87791 2.11840 2.07809 2.08669 2.11203 2.00658 2.16458 3.14126 0.00319 0.00020 -3.13787 3.14023 -0.00023 -0.00190 3.14084 3.12823 -0.01527 -0.01479 3.12489 3.11492 -1.03702 0.98644 0.99412 3.12536 -1.13436 -1.04057 1.09067 3.11413 3.11268 -1.03860 0.98755 -1.04175 1.09016 3.11631 0.98325 3.11516 -1.14187 3.12982 1.00046 -1.02496 0.99853 -1.13082 3.12694 -1.02449 3.12934 1.10392 1.68851 -1.42204 -0.42903 2.74360 -2.48414 0.68849 3.12991 -1.02098 0.99951 -1.02108 1.11122 3.13171 1.00014 3.13244 -1.13026 -3.10851 0.03376 0.00223 -3.13869 3.11406 -0.03790 0.00308 3.13430 -3.14002 -1.04289 1.04515 1.01481 3.11194 -1.08321 -1.01323 1.08389 -3.11125 -0.00579 -3.14124 3.13514 -0.00032 -3.13352 0.00440 0.00254 3.14045 -0.01182 3.13176 3.13593 -0.00368 3.13863 0.00168 0.00058 -3.13636 -0.00442 3.13228 -3.13560 0.00110 -3.13760 0.00329 0.00217 -3.14013 0.00072 3.14107 -3.14016 0.00018 0.00000 -0.00001 -0.00005 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00008 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 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0.00008 0.00001 0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 0.00001 -0.00002 -0.00007 0.00009 -0.00007 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00003 -0.00006 0.00006 -0.00002 0.00002 0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00003 -0.00005 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00002 0.00007 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 -0.00001 0.00006 -0.00005 0.00005 0.00006 -0.00014 -0.00014 -0.00010 -0.00011 0.00010 0.00008 0.00042 0.00040 0.00041 0.00039 0.00008 0.00010 0.00005 0.00005 0.00006 0.00002 0.00006 0.00008 0.00003 -0.00033 -0.00026 -0.00025 -0.00028 -0.00021 -0.00020 -0.00031 -0.00025 -0.00023 -0.00025 -0.00025 -0.00022 -0.00024 -0.00025 -0.00022 -0.00022 -0.00022 -0.00019 0.00030 0.00045 0.00025 0.00040 0.00020 0.00035 0.00004 0.00007 0.00003 0.00007 0.00010 0.00006 0.00001 0.00004 0.00000 0.00017 0.00026 0.00002 0.00011 -0.00014 -0.00015 0.00001 0.00000 -0.00020 -0.00019 -0.00021 -0.00022 -0.00022 -0.00023 -0.00019 -0.00019 -0.00021 -0.00005 -0.00009 -0.00013 -0.00017 0.00006 0.00005 0.00009 0.00008 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00007 0.00000 -0.00006 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00009 0.00009 -0.00006 0.00011 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00005 0.00003 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00007 -0.00001 0.00007 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00030 0.00030 -0.00030 -0.00030 -0.00033 -0.00036 0.00027 0.00024 0.00052 0.00045 0.00034 0.00027 -0.00024 -0.00023 -0.00025 -0.00027 -0.00026 -0.00028 -0.00024 -0.00023 -0.00026 -0.00039 -0.00031 -0.00033 -0.00036 -0.00029 -0.00030 -0.00037 -0.00029 -0.00031 -0.00026 -0.00027 -0.00025 -0.00026 -0.00027 -0.00025 -0.00025 -0.00026 -0.00024 0.00130 0.00136 0.00122 0.00128 0.00123 0.00129 -0.00013 -0.00010 -0.00012 -0.00011 -0.00008 -0.00010 -0.00014 -0.00011 -0.00013 0.00008 0.00008 0.00002 0.00002 -0.00004 -0.00006 0.00002 0.00000 -0.00026 -0.00026 -0.00027 -0.00029 -0.00028 -0.00029 -0.00027 -0.00026 -0.00028 -0.00007 -0.00013 -0.00007 -0.00012 0.00009 0.00009 0.00013 0.00013 0.00004 0.00012 -0.00001 0.00006 -0.00005 0.00002 -0.00005 0.00002 -0.00001 -0.00008 0.00001 -0.00006 -0.00003 -0.00004 -0.00010 -0.00011 -0.00007 -0.00004 -0.00006 -0.00002 2.50317 2.45311 2.45144 2.70339 2.60752 2.77828 2.91853 2.94172 2.09430 2.09569 2.92036 2.09828 2.09777 2.86785 2.09042 2.09412 2.92150 2.09805 2.09738 2.65427 2.70543 2.91752 2.09614 2.09605 2.70800 2.06017 2.73343 2.73692 2.68166 2.63566 2.07124 2.06477 2.65706 2.08901 2.09074 2.09107 2.64139 2.06318 2.05979 2.09575 2.09941 2.08803 2.13887 2.05668 2.08764 1.96176 1.91640 1.91282 1.90244 1.90980 1.85766 1.97502 1.90819 1.90723 1.90814 1.90653 1.85487 1.96235 1.89661 1.89288 1.92185 1.91843 1.86909 1.97421 1.91076 1.90857 1.90566 1.90615 1.85468 2.10673 2.09352 2.08253 1.97148 1.90539 1.90482 1.91244 1.91124 1.85481 2.12955 2.09211 2.06152 2.03535 2.20701 2.04082 2.11246 2.04659 2.12413 2.10959 2.08325 2.09030 2.08521 2.05699 2.14098 2.16725 2.02127 2.09466 1.94595 1.93667 1.93844 1.88116 1.88091 1.87790 2.11838 2.07808 2.08673 2.11203 2.00662 2.16454 3.14156 0.00349 -0.00010 -3.13817 3.13990 -0.00059 -0.00163 3.14107 3.12875 -0.01482 -0.01445 3.12516 3.11468 -1.03725 0.98619 0.99384 3.12510 -1.13465 -1.04082 1.09044 3.11388 3.11229 -1.03891 0.98722 -1.04211 1.08987 3.11600 0.98289 3.11487 -1.14218 3.12956 1.00019 -1.02520 0.99827 -1.13109 3.12669 -1.02474 3.12908 1.10368 1.68981 -1.42068 -0.42781 2.74488 -2.48291 0.68978 3.12978 -1.02108 0.99939 -1.02119 1.11114 3.13160 1.00000 3.13233 -1.13039 -3.10843 0.03383 0.00225 -3.13867 3.11402 -0.03796 0.00310 3.13430 -3.14028 -1.04315 1.04488 1.01452 3.11166 -1.08350 -1.01350 1.08363 -3.11153 -0.00586 -3.14137 3.13507 -0.00044 -3.13343 0.00448 0.00267 3.14058 -0.01178 3.13188 3.13592 -0.00361 3.13858 0.00171 0.00053 -3.13634 -0.00443 3.13220 -3.13559 0.00104 -3.13763 0.00325 0.00207 -3.14024 0.00065 3.14103 -3.14022 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.003620 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.134224e-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 R38 R39 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 18 19 19 20 4 5 5 14 20 17 7 8 21 22 9 23 24 10 25 26 11 27 28 12 15 18 29 30 13 31 14 17 16 16 32 33 19 34 35 36 20 37 38 1.3246 1.2981 1.2973 1.4305 1.3799 1.4701 1.5444 1.5567 1.1083 1.109 1.5454 1.1104 1.1101 1.5176 1.1062 1.1082 1.546 1.1102 1.1099 1.4046 1.4317 1.5439 1.1092 1.1092 1.433 1.0902 1.4465 1.4483 1.4191 1.3947 1.0961 1.0926 1.4061 1.1055 1.1064 1.1065 1.3977 1.0918 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 1 1 14 2 2 3 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 12 9 9 9 18 18 29 10 10 13 12 12 14 4 4 13 10 10 16 14 14 15 5 5 13 11 11 11 34 34 35 17 17 20 4 4 19 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 14 20 20 3 17 17 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 15 15 18 29 30 29 30 30 13 31 31 14 17 17 13 16 16 16 32 32 15 33 33 13 19 19 34 35 36 35 36 36 20 37 37 19 38 38 120.0789 120.2861 119.635 122.5463 117.8396 119.6141 112.4004 109.8014 109.5979 109.0012 109.4231 106.4371 113.1589 109.3326 109.2765 109.3278 109.2363 106.2768 112.4326 108.6656 108.457 110.1123 109.9198 107.0913 113.1118 109.4778 109.3536 109.1869 109.2146 106.2661 120.7049 119.9519 119.3196 112.9561 109.171 109.1386 109.5739 109.5066 106.2735 122.0154 119.867 118.1175 116.6168 126.4492 116.9331 121.0348 117.2616 121.7033 120.8691 119.3617 119.7665 119.4747 117.8555 122.6692 124.1784 115.8106 120.0109 111.494 110.9635 111.064 107.7822 107.7686 107.5965 121.3755 119.0659 119.5586 121.0104 114.9684 124.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 1 1 20 20 1 1 14 14 2 2 3 3 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 25 25 26 26 7 7 7 27 27 27 28 28 28 8 8 15 15 8 8 12 12 9 9 9 29 29 29 30 30 30 10 10 31 31 12 12 17 17 12 12 14 14 4 4 13 13 10 10 32 32 5 5 13 13 17 17 37 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 14 14 14 14 20 20 20 20 17 17 17 17 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 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 13 16 13 16 19 38 19 38 13 19 13 19 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 15 12 15 12 15 18 29 30 18 29 30 18 29 30 13 31 13 31 16 32 16 32 34 35 36 34 35 36 34 35 36 14 17 14 17 4 16 4 16 5 19 5 19 15 33 15 33 14 33 14 33 20 37 20 37 4 38 4 179.9811 0.1829 0.0114 -179.7868 179.9217 -0.013 -0.1087 179.9566 179.2346 -0.8751 -0.8473 179.0431 178.472 -59.4169 56.519 56.9587 179.0697 -64.9943 -59.6203 62.4907 178.4267 178.3433 -59.5075 56.5825 -59.6879 62.4613 178.5513 56.3363 178.4855 -65.4245 179.3255 57.3224 -58.7257 57.2118 -64.7913 179.1606 -58.699 179.2979 63.2498 96.7443 -81.477 -24.5818 157.1969 -142.3309 39.4478 179.3304 -58.4977 57.2677 -58.5038 63.6682 179.4336 57.3037 179.4757 -64.7589 -178.1046 1.9341 0.1279 -179.8334 178.4225 -2.1717 0.1765 179.5823 -179.9098 -59.7532 59.8825 58.1444 178.301 -62.0632 -58.054 62.1026 -178.2616 -0.3319 -179.9801 179.6301 -0.0181 -179.5372 0.252 0.1454 179.9346 -0.6774 179.4366 179.6754 -0.2106 179.83 0.0965 0.0332 -179.7003 -0.2535 179.4666 -179.6569 0.0633 -179.7712 0.1886 0.1241 -179.9162 0.0415 179.9701 -179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.709932 1.543885 8.476482 9.700837 10.150953 8.310997 9.520945 10.705257 0.000000 3.625735 2.691223 3.625750 2.417649 2.436889 7.078925 8.528600 6.333287 9.454861 4.950178 10.897908 3.825657 2.472210 2.807700 5.097559 4.225211 1.406074 11.912557 0.000000 2.345697 4.087653 4.829672 1.379872 3.745523 7.336265 8.846020 6.602624 9.759790 5.110102 11.242273 4.287862 2.858849 2.429517 4.858014 3.699859 2.444829 12.243956 1.397739 0.000000 7.165303 6.851385 4.900589 6.374768 5.644290 1.108256 2.184740 2.185172 2.807019 2.795581 4.255764 3.271623 4.441064 5.050439 3.724955 4.761086 5.448455 5.272655 6.662003 7.050852 0.000000 6.803208 7.962598 6.159763 6.307977 6.705522 1.108988 2.182665 2.191198 2.824939 2.776349 4.259369 3.846899 4.880956 5.004716 3.056165 4.236315 6.156090 5.291576 7.213778 7.273257 1.775847 0.000000 8.881116 9.394027 7.285285 8.335531 8.122951 2.180257 1.110361 2.812625 2.181053 4.212352 2.802700 5.292543 6.607330 6.938690 4.777168 6.153487 7.838826 4.247441 9.058366 9.268251 3.098735 2.528755 0.000000 9.158277 8.465323 6.246625 8.381845 7.263366 2.179328 1.110089 2.788551 2.179665 4.213032 2.812828 4.879329 6.281518 6.965822 5.222210 6.520057 7.289110 4.246524 8.619930 9.090415 2.547311 3.096704 1.776553 0.000000 7.137009 6.489769 4.362392 6.265928 5.233035 2.179280 2.804441 1.106206 4.235965 2.163642 5.267111 2.663664 4.085450 4.851644 3.438022 4.601755 5.122543 6.663556 6.445312 6.920251 2.518120 3.095134 3.152252 2.558765 0.000000 6.810216 7.680320 5.760613 6.234733 6.389253 2.177980 2.778653 1.108151 4.233497 2.162652 5.246273 3.370487 4.591459 4.839149 2.727650 4.089738 5.900746 6.660831 7.048455 7.183443 3.090416 2.542824 2.555755 3.076575 1.781075 0.000000 9.289990 9.952469 8.008680 8.813305 8.751391 2.805777 2.182903 4.263851 1.110239 5.255376 2.179664 6.177877 7.297183 7.543133 5.642391 6.807312 8.441766 2.806820 9.555396 9.713740 3.117793 2.596346 2.543955 3.097178 4.781145 4.450481 0.000000 9.570854 9.093890 7.087444 8.872508 7.972468 2.814675 2.181033 4.252742 1.109885 5.265488 2.179760 5.838853 7.016896 7.582298 6.034638 7.153444 7.947823 2.797680 9.155975 9.560041 2.586898 3.165083 3.096801 2.529949 4.414032 4.769561 1.776168 0.000000 11.189067 11.436612 9.281555 10.667176 10.219262 4.245889 2.810029 5.277275 2.178710 6.646813 1.109232 7.615858 8.926226 9.298324 7.191127 8.521810 10.074793 2.182075 11.312265 11.570349 4.785865 4.437834 2.575781 3.145107 5.463597 5.131302 2.529590 3.093571 0.000000 11.419055 10.693164 8.493632 10.711565 9.555511 4.245921 2.799844 5.258997 2.178249 6.647375 1.109177 7.336774 8.692918 9.324859 7.496280 8.795192 9.659564 2.181164 10.972465 11.437320 4.455056 4.789174 3.111774 2.575872 5.134513 5.399345 3.093283 2.536742 1.774882 0.000000 5.811788 4.088414 2.099114 4.664952 2.812517 3.578374 4.737769 2.746277 5.851785 2.164824 7.114436 1.090196 2.171297 3.437562 3.439036 3.925391 2.814620 8.302805 4.204679 4.946946 3.224797 4.228784 5.339190 4.571971 2.440548 3.683794 6.271329 5.642038 7.528374 7.005700 0.000000 4.783149 7.643009 6.269296 4.591365 6.412860 3.339207 4.511906 2.750729 5.551335 2.188563 6.827184 3.436705 3.961524 3.425877 1.096050 2.159738 5.405930 7.983731 6.161258 5.822665 3.991692 2.848658 4.371070 5.181183 3.770204 2.549178 5.285609 5.981953 6.726602 7.279754 4.340230 0.000000 2.348550 6.992814 6.372138 2.602861 5.995089 5.372911 6.773575 4.739192 7.697194 3.465534 9.102275 3.927152 3.472756 2.157912 2.187305 1.092635 4.625239 10.142343 4.800511 3.980105 5.639984 4.874907 6.813916 7.376329 5.576599 4.833971 7.368021 7.904335 9.122275 9.555559 5.017280 2.528867 0.000000 13.050427 12.788562 10.680940 12.477502 11.668616 6.093929 4.777142 7.352866 3.539098 8.636339 2.203704 9.416430 10.681418 11.154800 9.257631 10.505200 11.684158 1.105460 12.919401 13.273597 6.264663 6.276745 4.932235 4.935600 7.442878 7.430954 3.822065 3.814852 2.529920 2.528283 9.200132 8.891868 11.125631 0.000000 12.071801 11.507745 9.504034 11.431652 10.448922 5.313386 4.278101 6.714265 2.842093 7.834059 2.197698 8.442346 9.622467 10.163995 8.525698 9.667014 10.514274 1.106373 11.714327 12.124642 5.197403 5.520262 4.808932 4.460807 6.807007 7.043960 3.171334 2.610519 3.108138 2.546799 8.189305 8.325871 10.340157 1.786937 0.000000 11.855942 12.208347 10.221082 11.392639 11.065445 5.316132 4.287450 6.731587 2.844719 7.836510 2.199101 8.690302 9.837859 10.142373 8.259941 9.420324 10.902033 1.106545 12.037863 12.253753 5.487888 5.219222 4.481348 4.816521 7.062881 6.842347 2.623036 3.159238 2.549175 3.108496 8.646126 7.846700 9.941484 1.786921 1.785697 0.000000 4.500071 2.295161 3.897624 3.399229 2.602899 7.983108 9.398103 7.259277 10.293791 5.935360 11.718870 4.722136 3.457965 3.899458 6.170210 5.316649 2.158850 12.705198 1.091790 2.156690 7.487347 8.176336 9.979849 9.418399 7.272546 8.013797 10.441979 9.921962 12.185948 11.739204 4.927937 7.241283 5.867777 13.705739 12.442599 12.870165 0.000000 2.512842 4.756133 5.799556 2.088517 4.637984 8.363329 9.884263 7.652167 10.766124 6.147924 12.262308 5.373691 3.947047 3.386530 5.776980 4.521457 3.454279 13.232380 2.201495 1.089992 8.080579 8.238640 10.289217 10.159603 7.998222 8.195501 10.670680 10.562153 12.583132 12.487299 6.033236 6.678760 4.591206 14.273927 13.106785 13.201432 2.546605 0.000000 0.5550009 0.1276185 0.1090789 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 9953 LenP2D= 31546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.685691432331 -915.782206435134 -0.096515002803 -915.820769598560 -0.038563163426 -911.790125676560 4.030643922001 -915.906201446333 -4.116075769773 -915.543132926167 0.363068520166 -916.216769595596 -0.673636669429 -916.228165318443 -0.011395722848 -916.251616417014 -0.023451098571 -916.254652744585 -0.003036327571 -916.255272826235 -0.000620081650 -916.255390672557 -0.000117846322 -916.255429654970 -0.000038982414 -916.255431325642 -0.000001670672 -916.255565516048 -0.000134190405 -916.255561737478 0.000003778570 -916.255566054179 -0.000004316702 -916.255566055680 -0.000000001501 -916.255566145736 -0.000000090056 -916.255566162002 -0.000000016266 -916.255566166531 -0.000000004529 -916.255566166594 -0.000000000063 -916.255566166603 -0.000000000009 -916.255566167 23 9.134246764653e+02 -5.075904012619e+03 1.776439673751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32648209e-01 -1.09052491e+00 -9.23391639e-02 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 8 8 8 7 7 6 6 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 -0.009844442 -0.046052690 0.005448133 -0.042708883 0.039223633 0.011657265 0.047890741 0.024155920 -0.016398659 -0.012040858 0.029659212 0.002206834 -0.005265077 -0.016972783 0.002619982 0.004426208 0.000516647 -0.004961781 -0.003531998 0.000022179 0.009016528 -0.007036804 -0.001611028 -0.003178366 0.002083921 0.000473124 -0.010132940 0.019670557 0.011398499 -0.011943967 -0.000762262 -0.000018076 0.005430948 0.028152151 -0.020454748 -0.006972594 0.012144751 0.014059854 -0.003753684 0.009613377 -0.006880089 -0.002881226 -0.016407518 -0.022461583 0.007601176 0.007749870 -0.018477395 -0.000877545 -0.021802831 0.003977512 0.006736604 0.006710423 0.000887086 -0.000251494 -0.011131945 -0.003363189 0.003656578 0.001355100 0.002417402 -0.000563294 -0.002590392 0.005067186 0.003779475 -0.001097433 -0.005703412 0.004196377 0.002392838 -0.005755516 -0.005031902 0.000508879 0.005822190 -0.005154412 0.001241037 0.006598170 -0.001373608 0.003715695 -0.005729860 -0.002012414 -0.000029569 -0.005877601 0.005337090 -0.002168637 0.005620361 0.004879806 0.001384867 -0.005690213 -0.005610686 -0.000976928 0.005266736 -0.005979167 -0.010907857 0.011374223 0.002098145 0.003851789 -0.004398153 -0.001503278 -0.007645033 -0.001593163 0.002307726 0.008030614 0.001484361 0.000314863 -0.001441656 0.005430865 0.004783663 0.000590670 -0.005181250 0.005304504 0.001321844 0.005691311 -0.000697812 -0.005445208 -0.002925721 0.001903134 0.047890741 0.011907333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.283214341880 -916.283228809091 -0.000014467211 -916.283227539290 0.000001269801 -916.283228869108 -0.000001329819 -916.283228915869 -0.000000046761 -916.283228921056 -0.000000005187 -916.283228922967 -0.000000001911 -916.283228923722 -0.000000000755 -916.283228923790 -0.000000000068 -916.283228923775 0.000000000015 -916.283228924 10 9.119115742466e+02 -5.007009701884e+03 1.742941182689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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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 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13275 0.85891 0.98301 0.96610 1.30674 0.87124 1.10440 0.44949 0.21958 0.40259 1.13276 0.85884 0.98943 0.93498 1.04251 1.17091 1.07357 0.28519 0.35241 0.37970 1.13274 0.85885 0.98855 0.93258 0.93744 1.32069 1.03410 0.21846 0.43088 0.36528 1.15944 0.83071 0.86715 0.67543 1.02314 0.96637 1.00638 0.13550 0.04698 0.32420 1.15965 0.83049 0.89113 0.65095 0.94448 0.99349 0.97235 0.06600 0.17636 0.29169 1.17433 0.81420 0.72575 0.62357 0.85563 0.92221 0.86827 0.06301 0.21986 0.12102 1.17431 0.81423 0.72401 0.61954 0.85708 0.91547 0.88060 0.04799 0.19001 0.13011 1.17425 0.81414 0.72053 0.70205 0.85638 0.93660 0.88620 0.07525 0.27367 0.14617 1.17432 0.81423 0.72469 0.61470 0.86086 0.91505 0.87421 0.04955 0.19821 0.13137 1.17445 0.81385 0.75966 0.41904 0.90603 0.91372 0.74396 -0.12745 -0.31729 0.16053 1.17431 0.81428 0.72462 0.60706 0.85480 0.91621 0.87820 0.06605 0.19422 0.12531 1.17434 0.81387 0.74805 0.61985 0.88106 0.97120 0.77163 0.13815 0.22303 0.22585 1.17433 0.81378 0.75301 0.44789 0.92189 0.88779 0.80130 -0.05271 -0.18505 0.17705 1.17432 0.81382 0.75685 0.40972 0.81242 0.93934 0.83780 -0.00641 -0.12047 0.18836 1.17439 0.81399 0.75288 0.57769 0.91635 0.92809 0.76561 0.13922 0.09747 0.21942 1.17435 0.81401 0.75260 0.55973 0.90640 0.94807 0.77015 0.09141 0.15317 0.20901 1.17431 0.81392 0.75677 0.38546 0.93318 0.78631 0.86562 -0.08916 -0.04849 0.19592 1.17426 0.81436 0.72487 0.68487 0.89792 0.91639 0.88520 0.19330 0.23113 0.17242 1.17435 0.81400 0.75482 0.57479 0.92563 0.94489 0.75964 0.06953 0.06009 0.19244 1.17432 0.81413 0.76243 0.48295 0.90022 0.87596 0.83517 0.13723 0.07294 0.20320 0.51314 0.26914 0.51414 0.27674 0.51340 0.29683 0.51329 0.29125 0.51295 0.26103 0.51175 0.27767 0.51337 0.29717 0.51325 0.29364 0.51415 0.29068 0.51403 0.28917 0.50620 0.17678 0.51433 0.23483 0.50561 0.19596 0.51124 0.27150 0.51080 0.27783 0.51084 0.27925 0.50170 0.21014 0.50651 0.20460 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 38 O O O N N C C 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 -0.294805 -0.220306 -0.219570 -0.035300 0.023411 -0.387827 -0.353346 -0.585249 -0.357198 0.553515 -0.355067 -0.567036 0.260722 0.194265 -0.385120 -0.378907 0.226148 -0.694711 -0.270160 -0.258547 0.217722 0.209127 0.189772 0.195459 0.226027 0.210584 0.189455 0.193112 0.195167 0.196797 0.317019 0.250841 0.298423 0.217254 0.211369 0.209910 0.288154 0.288895 0.00000 9.98765144e-01 -1.10612164e+00 -5.31356032e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5386 -2.8115 -0.1351 3.7904 -110.5391 -139.6685 -119.7221 -0.6058 -3.5562 4.7568 12.7708 -16.3586 3.5878 -0.6058 -3.5562 4.7568 -108.3270 -64.4305 -1.6570 61.0080 7.3927 5.4685 -27.0297 4.4217 -3.0937 -11.1256 -10118.4538 -2243.7309 -484.1715 22.1060 -189.7243 156.1894 105.8289 -64.0288 47.5954 -2342.8729 -1845.8275 -408.1267 56.9481 0.3165 10.7698 0 -916.2832289 3.916E-9 1.606E-5 9.4947837,-12.1622374,2.6674537,-0.4504222,-2.6439208,3.5365759 C01 [X(C15H18N2O3)] 0.9987651 -1.1061216 -0.0531356 @ 0.000011351 0.000001782 0.000029639 0.000008473 -0.000008826 0.000008615 -0.000046685 -0.000028400 0.000016259 -0.000066752 0.000004677 -0.000034359 0.000036467 0.000051952 -0.000054878 0.000000866 0.000000723 -0.000007577 0.000001499 -0.000002515 0.000011874 -0.000005353 0.000000767 0.000003427 0.000000626 0.000002711 -0.000018902 -0.000007520 -0.000021662 0.000003580 0.000000778 -0.000001718 0.000006989 0.000019783 0.000009186 -0.000005183 -0.000011717 0.000010346 0.000011746 0.000037953 0.000011634 0.000004651 0.000010252 0.000014895 0.000000217 -0.000010777 -0.000016592 0.000022538 -0.000008813 -0.000043709 0.000014104 -0.000001640 0.000008915 -0.000012813 -0.000007336 0.000021017 0.000000882 0.000027059 -0.000047960 0.000020378 -0.000000179 0.000002472 -0.000001472 -0.000000180 -0.000000267 0.000004767 -0.000000803 -0.000001679 -0.000002680 -0.000002080 0.000001580 -0.000005713 0.000000153 -0.000004653 -0.000002661 0.000001668 -0.000005735 0.000001517 0.000001635 0.000004984 0.000003127 0.000000312 0.000007237 -0.000003173 0.000000374 0.000003421 -0.000005222 -0.000001763 0.000005082 -0.000007760 -0.000004098 -0.000003216 -0.000006521 0.000003231 -0.000003016 0.000006324 0.000005105 0.000000478 0.000005676 0.000001435 0.000004872 -0.000004564 0.000001821 0.000008924 -0.000007617 0.000002333 0.000008554 0.000000467 0.000003996 -0.000001454 -0.000001384 -0.000001473 0.000005192 0.000005699 256.1720999999999 AuxInfo=1/0/N:18,11,9,7,6,8,15,16,19,20,12,10,13,14,17,4,5,1,2,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s7;s8;s9;s10;s12;s4s13;s10;s14s15;s5s13;s11;s17;s4s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000146756 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:18,11,9,7,6,8,15,16,19,20,12,10,13,14,17,4,5,1,2,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s7;s8;s9;s10;s12;s4s13;s10;s14s15;s5s13;s11;s17;s4s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000146756-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146756 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 16 16 16 14 14 12 12 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 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000115 0.000032 0.090146 0.027292 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.857875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.8737427824 236 552 236 73 73 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 38 38 38 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 0 256.1720999999999 AuxInfo=1/0/N:18,11,9,7,6,8,15,16,19,20,12,10,13,14,17,4,5,1,2,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s7;s8;s9;s10;s12;s4s13;s10;s14s15;s5s13;s11;s17;s4s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259013 0.000000 6.446524 2.275986 0.000000 1.324630 4.975948 5.137196 0.000000 5.629474 1.298135 1.297293 4.305724 0.000000 7.174544 7.481848 5.500905 6.502509 6.219138 0.000000 8.675460 8.691084 6.568225 8.019626 7.449825 1.544413 0.000000 6.504061 6.798429 4.827502 5.774109 5.504109 1.556701 2.576993 0.000000 9.559838 9.577159 7.517869 8.949861 8.388082 2.578906 1.545390 3.964338 0.000000 5.026345 5.816135 4.172921 4.257250 4.529242 2.555278 3.928480 1.517603 5.134028 0.000000 11.036574 10.867504 8.728900 10.430511 9.693909 3.961249 2.579525 5.156412 1.545993 6.474561 0.000000 4.837376 4.416408 2.832716 3.777646 3.126253 3.455337 4.812091 2.540237 5.938783 1.404577 7.292862 0.000000 3.709156 3.722360 2.925739 2.504444 2.579013 4.698003 6.141093 3.871301 7.174035 2.482022 8.591430 1.432998 0.000000 2.387563 4.835939 4.361189 1.430520 3.854922 5.122312 6.623165 4.344720 7.617069 2.827536 9.072551 2.450113 1.446466 0.000000 4.141565 6.554409 5.262675 3.714865 5.335179 3.326983 4.698761 2.553886 5.783128 1.431668 7.146522 2.447835 2.865531 2.430379 0.000000 2.746846 6.155633 5.344632 2.433081 5.074535 4.565912 6.013357 3.840331 7.008969 2.458443 8.429684 2.835201 2.502691 1.419077 1.394725 0.000000 4.165372 2.372546 2.393579 2.840760 1.470148 5.882395 7.274278 5.112449 8.245182 3.844552 9.645766 2.572399 1.448329 2.467336 4.310052 3.788836 0.000000 12.022331 11.861811 9.799260 11.452074 10.737030 5.154859 3.958650 6.501778 2.575953 7.709932 1.543886 8.476482 9.700837 10.150952 8.310997 9.520945 10.705258 0.000000 3.625735 2.691223 3.625750 2.417649 2.436890 7.078925 8.528601 6.333288 9.454862 4.950178 10.897908 3.825658 2.472211 2.807701 5.097560 4.225211 1.406074 11.912557 0.000000 2.345697 4.087653 4.829672 1.379871 3.745524 7.336265 8.846020 6.602624 9.759790 5.110102 11.242272 4.287861 2.858848 2.429517 4.858014 3.699858 2.444829 12.243956 1.397739 0.000000 7.165303 6.851385 4.900589 6.374768 5.644290 1.108255 2.184740 2.185171 2.807019 2.795581 4.255763 3.271623 4.441064 5.050438 3.724955 4.761086 5.448454 5.272655 6.662004 7.050852 0.000000 6.803209 7.962598 6.159763 6.307977 6.705523 1.108989 2.182665 2.191197 2.824939 2.776349 4.259368 3.846900 4.880957 5.004716 3.056165 4.236315 6.156090 5.291576 7.213778 7.273257 1.775847 0.000000 8.881117 9.394026 7.285285 8.335531 8.122952 2.180258 1.110361 2.812624 2.181054 4.212352 2.802700 5.292543 6.607330 6.938689 4.777168 6.153486 7.838826 4.247441 9.058366 9.268251 3.098735 2.528755 0.000000 9.158278 8.465323 6.246625 8.381845 7.263367 2.179328 1.110088 2.788551 2.179664 4.213032 2.812827 4.879329 6.281519 6.965822 5.222209 6.520057 7.289110 4.246524 8.619930 9.090415 2.547311 3.096703 1.776552 0.000000 7.137009 6.489768 4.362392 6.265929 5.233036 2.179280 2.804441 1.106207 4.235965 2.163643 5.267110 2.663665 4.085451 4.851644 3.438022 4.601755 5.122544 6.663556 6.445313 6.920251 2.518119 3.095133 3.152252 2.558765 0.000000 6.810217 7.680320 5.760613 6.234733 6.389254 2.177980 2.778654 1.108151 4.233497 2.162653 5.246273 3.370488 4.591459 4.839149 2.727650 4.089738 5.900746 6.660831 7.048456 7.183443 3.090416 2.542823 2.555754 3.076575 1.781076 0.000000 9.289990 9.952468 8.008679 8.813305 8.751391 2.805777 2.182903 4.263850 1.110239 5.255376 2.179664 6.177877 7.297183 7.543132 5.642391 6.807311 8.441766 2.806821 9.555396 9.713739 3.117793 2.596346 2.543955 3.097178 4.781145 4.450481 0.000000 9.570854 9.093889 7.087444 8.872508 7.972468 2.814675 2.181033 4.252741 1.109885 5.265488 2.179760 5.838854 7.016896 7.582297 6.034637 7.153443 7.947823 2.797680 9.155975 9.560041 2.586898 3.165082 3.096801 2.529949 4.414031 4.769560 1.776168 0.000000 11.189068 11.436613 9.281556 10.667177 10.219263 4.245890 2.810029 5.277275 2.178710 6.646814 1.109233 7.615858 8.926227 9.298324 7.191127 8.521810 10.074793 2.182074 11.312266 11.570349 4.785865 4.437834 2.575782 3.145107 5.463597 5.131302 2.529591 3.093572 0.000000 11.419056 10.693164 8.493633 10.711566 9.555512 4.245921 2.799844 5.258997 2.178249 6.647376 1.109177 7.336775 8.692919 9.324859 7.496281 8.795192 9.659564 2.181164 10.972466 11.437320 4.455057 4.789174 3.111774 2.575873 5.134513 5.399345 3.093284 2.536743 1.774882 0.000000 5.811788 4.088413 2.099113 4.664952 2.812517 3.578374 4.737770 2.746277 5.851786 2.164825 7.114436 1.090196 2.171297 3.437561 3.439036 3.925391 2.814620 8.302806 4.204680 4.946946 3.224797 4.228784 5.339191 4.571971 2.440548 3.683795 6.271329 5.642038 7.528375 7.005701 0.000000 4.783149 7.643008 6.269296 4.591365 6.412861 3.339208 4.511907 2.750730 5.551336 2.188563 6.827184 3.436705 3.961524 3.425877 1.096050 2.159738 5.405930 7.983731 6.161258 5.822665 3.991693 2.848658 4.371071 5.181183 3.770204 2.549179 5.285609 5.981953 6.726603 7.279755 4.340231 0.000000 2.348550 6.992813 6.372138 2.602861 5.995090 5.372911 6.773575 4.739191 7.697195 3.465534 9.102274 3.927152 3.472755 2.157912 2.187305 1.092635 4.625239 10.142342 4.800511 3.980104 5.639984 4.874907 6.813916 7.376329 5.576600 4.833971 7.368020 7.904334 9.122275 9.555559 5.017280 2.528867 0.000000 13.050427 12.788562 10.680940 12.477502 11.668617 6.093930 4.777142 7.352866 3.539098 8.636339 2.203704 9.416430 10.681418 11.154800 9.257631 10.505200 11.684158 1.105460 12.919402 13.273597 6.264664 6.276745 4.932235 4.935601 7.442878 7.430954 3.822065 3.814853 2.529920 2.528283 9.200133 8.891869 11.125631 0.000000 12.071802 11.507745 9.504034 11.431653 10.448922 5.313387 4.278101 6.714265 2.842093 7.834060 2.197698 8.442346 9.622467 10.163995 8.525698 9.667014 10.514275 1.106373 11.714328 12.124642 5.197404 5.520262 4.808933 4.460807 6.807007 7.043961 3.171335 2.610519 3.108138 2.546799 8.189305 8.325872 10.340157 1.786936 0.000000 11.855942 12.208347 10.221082 11.392639 11.065445 5.316133 4.287450 6.731587 2.844719 7.836510 2.199101 8.690303 9.837859 10.142373 8.259941 9.420324 10.902033 1.106545 12.037863 12.253752 5.487888 5.219222 4.481349 4.816521 7.062881 6.842347 2.623036 3.159239 2.549175 3.108496 8.646126 7.846700 9.941484 1.786921 1.785698 0.000000 4.500071 2.295161 3.897624 3.399228 2.602899 7.983108 9.398103 7.259277 10.293791 5.935360 11.718869 4.722136 3.457965 3.899458 6.170209 5.316648 2.158850 12.705198 1.091790 2.156690 7.487347 8.176336 9.979849 9.418399 7.272546 8.013797 10.441979 9.921962 12.185948 11.739205 4.927937 7.241282 5.867776 13.705740 12.442599 12.870165 0.000000 2.512842 4.756133 5.799556 2.088517 4.637984 8.363328 9.884263 7.652166 10.766124 6.147923 12.262307 5.373691 3.947046 3.386529 5.776979 4.521456 3.454279 13.232380 2.201495 1.089992 8.080579 8.238639 10.289216 10.159603 7.998222 8.195500 10.670679 10.562152 12.583132 12.487299 6.033236 6.678759 4.591205 14.273927 13.106785 13.201432 2.546605 0.000000 C15H18N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:18,11,9,7,6,8,15,16,19,20,12,10,13,14,17,4,5,1,2,3/E:(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCCC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s7;s8;s9;s10;s12;s4s13;s10;s14s15;s5s13;s11;s17;s4s19;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s15;s16;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5550010 0.1276185 0.1090789 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= 12246 NPrTT= 62602 LenC2= 9953 LenP2D= 31546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.27D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.712195675717 -915.764918042996 -0.052722367279 -914.466135600954 1.298782442042 -914.933107981382 -0.466972380427 -916.152924366845 -1.219816385464 -915.647180488829 0.505743878016 -916.215232044357 -0.568051555528 -916.268718742363 -0.053486698006 -916.271773216216 -0.003054473852 -916.281788555965 -0.010015339750 -916.283180413490 -0.001391857525 -916.283339456365 -0.000159042875 -916.283363128927 -0.000023672563 -916.283386225155 -0.000023096228 -916.283213268751 0.000172956404 -916.283181928017 0.000031340734 -916.283212102735 -0.000030174717 -916.283214570331 -0.000002467596 -916.283214549588 0.000000020742 -916.283214576413 -0.000000026825 -916.283214585865 -0.000000009452 -916.283214586148 -0.000000000283 -916.283214586206 -0.000000000058 -916.283214586202 0.000000000004 -916.283214586 24 9.119115861083e+02 -5.007009659186e+03 1.742941115710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729805. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.02D+03 4.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.64D+03 9.32D+00. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.11D+00 1.68D-01. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.03D-03 6.15D-03. 76 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.44D-07 8.87D-05. 14 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.07D-11 8.46D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 5.55D-15 6.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.230 1.549 240.716 -33.026 5.366 115.416 544.784 -55.299 818.916 -118.392 52.724 204.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2152.900S 2017-07-20T15:10:08.000+02:00 -18.79874 -18.79689 -18.78249 -14.21246 -14.16407 -9.99185 -9.98545 -9.97806 -9.97095 -9.95860 -9.94439 -9.93686 -9.93597 -9.92752 -9.91409 -9.90543 -9.89750 -9.89287 -9.89275 -9.88264 -1.10665 -1.04141 -0.94967 -0.85907 -0.80660 -0.78433 -0.75153 -0.72790 -0.70989 -0.69906 -0.67562 -0.65189 -0.61654 -0.60447 -0.57495 -0.55261 -0.53259 -0.51935 -0.51858 -0.49974 -0.48859 -0.47068 -0.46158 -0.44746 -0.44644 -0.44361 -0.43195 -0.42422 -0.40830 -0.40280 -0.39681 -0.39440 -0.38727 -0.37255 -0.35933 -0.35732 -0.34302 -0.33887 -0.33373 -0.32270 -0.31478 -0.30842 -0.29205 -0.28858 -0.28093 -0.27975 -0.26970 -0.26189 -0.25735 -0.24848 -0.23671 -0.23207 -0.21788 -0.15172 -0.09926 -0.08224 -0.04704 0.00776 0.04732 0.06695 0.07585 0.08003 0.08373 0.08761 0.09370 0.10202 0.10501 0.12105 0.12431 0.12771 0.13425 0.13654 0.14124 0.14606 0.14927 0.15352 0.16321 0.16683 0.17131 0.17408 0.17627 0.18118 0.18160 0.18721 0.19295 0.20681 0.21302 0.21786 0.22607 0.22709 0.23138 0.23456 0.23792 0.25147 0.26029 0.26543 0.26968 0.27483 0.28026 0.29145 0.29438 0.29894 0.30071 0.30582 0.30650 0.31382 0.32497 0.32773 0.33658 0.34105 0.34391 0.35186 0.35379 0.35854 0.37285 0.37424 0.37742 0.38359 0.39328 0.39720 0.40258 0.43014 0.43268 0.43882 0.45035 0.46453 0.47499 0.48507 0.48905 0.49833 0.50913 0.51373 0.52995 0.53120 0.54836 0.55201 0.55640 0.57807 0.58745 0.60131 0.61843 0.62759 0.63751 0.64207 0.66250 0.67531 0.68563 0.69979 0.71320 0.72878 0.74120 0.75431 0.79940 0.80371 0.83906 0.85146 0.85792 0.88937 0.89083 0.90112 0.91288 0.93162 0.94927 0.95364 0.96710 0.98102 0.98701 0.99056 1.00432 1.01535 1.03046 1.05988 1.07414 1.08119 1.09667 1.11463 1.13047 1.14230 1.14608 1.16627 1.17248 1.18383 1.19321 1.20357 1.27363 1.28504 1.32941 1.36926 1.37363 1.39334 1.40837 1.45213 1.50916 1.55629 1.63996 1.76006 22.27052 22.44901 22.49947 22.52260 22.55545 22.58264 22.59416 22.62500 22.64971 22.65710 22.66927 22.67717 22.69698 22.71515 22.76832 31.34473 31.40085 41.45139 41.50312 41.55729 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 38 O O O N N C C 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 -0.294793 -0.220299 -0.219567 -0.035285 0.023403 -0.387837 -0.353287 -0.585178 -0.357182 0.553413 -0.354956 -0.567007 0.260748 0.194312 -0.385068 -0.379023 0.226153 -0.694744 -0.270206 -0.258540 0.217720 0.209119 0.189750 0.195437 0.226017 0.210564 0.189437 0.193095 0.195137 0.196767 0.317063 0.250819 0.298452 0.217255 0.211367 0.209908 0.288152 0.288883 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 19 20 O O O N N C C C C C C C C C C C C C C C -0.294793 -0.220299 -0.219567 -0.035285 0.023403 0.039002 0.031900 -0.148597 0.025350 0.553413 0.036948 -0.249944 0.260748 0.194312 -0.134249 -0.080571 0.226153 -0.056214 0.017946 0.030343 0.00000 -1.02410296e+00 -1.07409069e+00 1.45883474e-01 2.82230487e+02 1.54938064e+00 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