Gaussian 09 GINC-KIMIK2020 CBGUSER 000277629 EM64L-G09RevD.01 20-Mar-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4454.inp" -scrdir="/scratch/" chk=000277629.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 000277629 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 14 15 17 14 17 33 15 17 34 7 8 10 18 9 19 20 11 21 22 14 15 23 13 24 25 12 26 27 16 28 29 30 31 32 35 36 37 1.209 1.2089 1.2101 1.4253 1.4205 1.0338 1.4236 1.4214 1.0337 1.5446 1.5416 1.5433 1.124 1.5471 1.1073 1.1126 1.5331 1.1088 1.1093 1.515 1.5165 1.1359 1.5263 1.1079 1.1085 1.5353 1.108 1.1079 1.5269 1.1076 1.1075 1.0968 1.096 1.0964 1.0964 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 15 15 17 7 7 7 8 8 10 6 6 6 9 9 19 6 6 6 11 11 21 7 7 7 14 14 15 6 6 6 13 13 24 8 8 8 12 12 26 11 11 11 16 16 28 10 10 10 30 30 31 1 1 4 2 2 5 12 12 12 35 35 36 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 33 33 17 34 34 8 10 18 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 14 15 23 15 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 9 9 35 36 37 36 37 37 4 5 5 125.912 117.6291 116.4449 125.826 117.7016 116.4698 112.1404 109.1581 108.0207 112.2341 107.0558 108.0454 112.7164 110.0522 109.2914 109.6809 108.8161 106.0565 114.4442 109.0919 108.4634 109.6656 109.5246 105.2412 109.7343 108.3745 107.3593 116.9773 107.0484 106.9246 112.25 109.8417 109.906 109.0909 109.6962 105.8517 111.4463 109.8592 110.2421 109.7395 109.6586 105.7365 111.611 109.9232 109.9586 109.7074 109.6421 105.8349 111.6465 111.1139 111.7473 107.3235 107.3658 107.4069 117.8142 124.8754 117.3093 118.1345 124.4054 117.4546 111.6076 111.202 111.6765 107.3638 107.3446 107.4116 122.3088 122.1883 115.4966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 17 17 33 33 14 14 33 33 17 17 34 34 15 15 34 34 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 15 15 23 23 7 7 14 14 23 23 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 1 9 1 9 3 5 3 5 2 9 2 9 3 4 3 4 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 13 24 25 13 24 25 13 24 25 14 15 23 14 15 23 14 15 23 12 26 27 12 26 27 12 26 27 1 4 1 4 1 4 2 5 2 5 2 5 30 31 32 30 31 32 30 31 32 16 28 29 16 28 29 16 28 29 35 36 37 35 36 37 35 36 37 175.2996 -5.0686 -3.2834 176.3485 178.7417 -2.1546 -2.6605 176.4432 -177.187 3.6314 2.2023 -176.9794 -177.9718 2.9232 2.6322 -176.4727 -62.4758 174.7403 58.6549 172.507 49.7231 -66.3623 55.2572 -67.5267 176.3879 -58.9064 64.3586 178.491 64.398 -172.337 -58.2046 -177.2125 -53.9475 60.185 -165.009 -43.4546 72.6179 70.0284 -168.4172 -52.3447 -47.7749 73.7796 -170.148 -70.7879 160.3836 45.2187 52.2034 -76.6251 168.21 167.811 38.9826 -76.1824 -177.1164 -55.2664 60.8718 59.928 -178.222 -62.0838 -55.0914 66.7587 -177.1032 66.925 -112.678 -169.1305 11.2664 -49.278 131.1189 -65.1176 114.0077 170.2491 -10.6256 50.3309 -130.5438 -61.5368 178.6838 58.7305 176.4802 56.7008 -63.2525 60.9552 -58.8242 -178.7775 -179.0036 59.0322 -57.0978 59.0771 -62.8871 -179.0171 -56.6553 -178.6195 65.2506 60.014 179.8781 -60.1504 -177.8975 -58.0334 61.9381 -62.0742 57.7899 177.7614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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= 10153 NPrTT= 51138 LenC2= 9130 LenP2D= 29595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.62D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00157 0.00263 0.00268 0.00304 0.00323 0.00369 0.00409 0.00449 0.01171 0.01377 0.01397 0.01399 0.02744 0.03111 0.03263 0.03296 0.03394 0.03467 0.03478 0.03526 0.04309 0.04662 0.04694 0.04765 0.04790 0.04817 0.04851 0.04948 0.05306 0.05468 0.05490 0.05556 0.05577 0.05806 0.06302 0.08290 0.08404 0.08590 0.08660 0.08985 0.12151 0.12255 0.12324 0.12462 0.12644 0.15784 0.15877 0.15954 0.15994 0.16000 0.16002 0.16008 0.16115 0.16821 0.17099 0.17934 0.18697 0.21308 0.21845 0.21965 0.22916 0.23079 0.23289 0.24420 0.24985 0.25098 0.25553 0.27973 0.28633 0.28878 0.28945 0.29290 0.29676 0.29762 0.29997 0.30399 0.30557 0.31180 0.31994 0.32408 0.32745 0.32779 0.32789 0.32812 0.32854 0.32863 0.32880 0.32963 0.33538 0.34073 0.34087 0.34119 0.34141 0.34179 0.35039 0.38663 0.39208 0.41013 0.42203 0.42215 0.42602 0.80518 0.99495 1.00445 RFO step: Lambda=-6.79279745D-08. 1 2 3 0.00161249 0.00000120 0.00000000 0.00000078 0.00000007 0.00000007 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 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 D100 2.37717 2.37617 2.37198 2.66690 2.66065 1.93777 2.66235 2.66114 1.93758 2.93564 2.93987 2.94321 2.09656 2.98150 2.09521 2.09079 2.92404 2.09597 2.09381 2.87870 2.88443 2.08463 2.91721 2.09693 2.09512 2.92330 2.09596 2.09727 2.91727 2.09634 2.09661 2.08756 2.08911 2.09086 2.09065 2.08922 2.09104 2.21971 2.04349 2.01642 2.21870 2.04600 2.01732 1.97117 1.88337 1.89124 1.98011 1.86085 1.87289 2.01430 1.90999 1.91568 1.89849 1.85172 1.86767 2.02768 1.89944 1.89134 1.90845 1.89784 1.82868 1.93015 1.88436 1.87011 2.01760 1.88253 1.87309 1.99530 1.89008 1.91537 1.89572 1.91103 1.85058 1.96006 1.92176 1.93008 1.89934 1.89538 1.85382 1.97204 1.90518 1.90430 1.91378 1.91191 1.85279 1.95360 1.93286 1.93833 1.87470 1.88044 1.88087 2.09975 2.15704 2.02531 2.10657 2.14518 2.03009 1.93621 1.94579 1.93818 1.88195 1.87788 1.88108 2.14370 2.14293 1.99627 2.98884 -0.20091 -0.05755 3.03589 -3.11692 -0.00019 -0.06927 3.04746 -3.04213 0.15363 0.04497 -3.04246 -3.14049 0.02595 0.05483 -3.06192 -0.94689 -3.09466 1.14382 3.13327 0.98551 -1.05920 1.11056 -1.03720 -3.08191 -1.00501 1.15733 3.13651 1.14527 -2.97558 -0.99640 -3.08018 -0.91785 1.06134 -3.01503 -0.89926 1.11345 1.07040 -3.09701 -1.08431 -0.98034 1.13543 -3.13505 -1.13423 2.92583 0.91321 1.01961 -1.20351 3.06705 3.02350 0.80038 -1.21225 -3.10452 -0.98502 1.05835 1.02099 3.14049 -1.09932 -0.96627 1.15323 -3.08658 1.30441 -1.78727 -2.83117 0.36033 -0.73537 2.45613 -1.25454 1.83158 2.85706 -0.34001 0.75612 -2.44095 -1.14698 3.04473 0.95556 3.02354 0.93206 -1.15711 1.01006 -1.08142 3.11260 -3.12275 1.02616 -0.99149 1.02816 -1.10612 -3.12376 -0.98270 -3.11698 1.14855 1.04228 3.13999 -1.04524 -3.11144 -1.01373 1.08422 -1.08470 1.01301 3.11096 -0.00003 -0.00005 -0.00006 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00004 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0.00010 0.00009 0.00013 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00007 -0.00013 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00012 0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00006 0.00007 -0.00001 -0.00009 0.00008 0.00002 0.00004 -0.00011 0.00007 -0.00013 0.00008 0.00005 0.00021 0.00002 -0.00011 0.00003 -0.00008 -0.00009 -0.00013 -0.00006 0.00003 0.00018 -0.00005 0.00004 0.00013 0.00000 -0.00005 -0.00003 0.00003 -0.00009 0.00002 0.00005 -0.00005 -0.00011 0.00009 -0.00001 0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00008 0.00001 0.00003 0.00002 0.00001 0.00001 0.00006 -0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00009 0.00003 0.00006 -0.00004 -0.00008 0.00012 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00007 0.00004 -0.00007 0.00004 -0.00006 -0.00013 0.00024 -0.00013 0.00024 -0.00005 -0.00001 -0.00004 0.00000 0.00018 -0.00019 0.00017 -0.00021 -0.00021 -0.00042 -0.00026 0.00000 -0.00020 -0.00004 -0.00004 -0.00025 -0.00009 0.00059 0.00070 0.00073 0.00039 0.00049 0.00053 0.00043 0.00053 0.00057 0.00080 0.00071 0.00070 0.00092 0.00083 0.00082 0.00086 0.00077 0.00076 -0.00157 -0.00162 -0.00149 -0.00137 -0.00142 -0.00129 -0.00151 -0.00156 -0.00143 -0.00013 -0.00008 -0.00015 -0.00011 -0.00006 -0.00013 -0.00023 -0.00018 -0.00025 -0.00036 -0.00025 -0.00028 -0.00017 -0.00039 -0.00028 0.00039 0.00035 0.00024 0.00020 0.00029 0.00024 0.00192 0.00189 0.00192 0.00192 0.00189 0.00192 0.00194 0.00191 0.00194 -0.00023 -0.00021 -0.00025 -0.00027 -0.00026 -0.00029 -0.00021 -0.00020 -0.00023 -0.00018 -0.00018 -0.00018 -0.00020 -0.00020 -0.00021 -0.00017 -0.00017 -0.00018 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00008 -0.00014 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00018 0.00006 -0.00007 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00007 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00009 0.00009 -0.00001 -0.00012 0.00011 0.00002 0.00009 -0.00015 0.00004 -0.00009 0.00008 0.00004 0.00021 0.00004 -0.00010 0.00003 -0.00009 -0.00012 -0.00014 -0.00007 0.00005 0.00020 -0.00005 0.00003 0.00014 0.00004 -0.00009 -0.00001 -0.00001 -0.00009 0.00007 0.00004 -0.00005 -0.00014 0.00011 -0.00002 0.00010 -0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00010 0.00001 0.00004 0.00002 0.00002 0.00001 0.00011 -0.00007 -0.00007 0.00001 0.00000 0.00003 -0.00011 -0.00001 0.00011 -0.00004 -0.00014 0.00019 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00009 0.00010 0.00006 0.00008 0.00004 -0.00004 0.00028 -0.00002 0.00031 -0.00018 -0.00016 -0.00013 -0.00011 0.00011 -0.00022 0.00006 -0.00027 -0.00025 -0.00047 -0.00029 -0.00007 -0.00030 -0.00012 -0.00006 -0.00029 -0.00011 0.00080 0.00091 0.00094 0.00059 0.00070 0.00073 0.00064 0.00075 0.00078 0.00067 0.00056 0.00052 0.00074 0.00062 0.00059 0.00066 0.00055 0.00052 -0.00143 -0.00154 -0.00141 -0.00121 -0.00132 -0.00119 -0.00137 -0.00148 -0.00136 0.00008 0.00013 0.00001 0.00011 0.00016 0.00005 -0.00001 0.00004 -0.00007 -0.00067 -0.00062 -0.00051 -0.00046 -0.00064 -0.00059 0.00074 0.00072 0.00052 0.00051 0.00061 0.00059 0.00198 0.00194 0.00200 0.00199 0.00195 0.00201 0.00204 0.00200 0.00206 -0.00026 -0.00023 -0.00027 -0.00029 -0.00026 -0.00030 -0.00020 -0.00017 -0.00021 -0.00022 -0.00021 -0.00021 -0.00026 -0.00025 -0.00026 -0.00022 -0.00021 -0.00022 2.37715 2.37614 2.37194 2.66687 2.66067 1.93776 2.66232 2.66117 1.93756 2.93572 2.93972 2.94317 2.09658 2.98149 2.09519 2.09082 2.92405 2.09593 2.09380 2.87870 2.88426 2.08468 2.91714 2.09696 2.09511 2.92328 2.09596 2.09725 2.91723 2.09632 2.09658 2.08749 2.08907 2.09081 2.09059 2.08917 2.09099 2.21962 2.04358 2.01642 2.21857 2.04611 2.01734 1.97125 1.88322 1.89128 1.98002 1.86093 1.87292 2.01451 1.91002 1.91558 1.89853 1.85163 1.86755 2.02753 1.89938 1.89138 1.90865 1.89778 1.82872 1.93029 1.88440 1.87002 2.01758 1.88252 1.87300 1.99536 1.89012 1.91531 1.89557 1.91113 1.85056 1.96016 1.92173 1.93009 1.89934 1.89537 1.85374 1.97195 1.90519 1.90434 1.91380 1.91193 1.85280 1.95371 1.93279 1.93826 1.87471 1.88044 1.88090 2.09965 2.15704 2.02542 2.10653 2.14504 2.03027 1.93623 1.94580 1.93817 1.88193 1.87787 1.88107 2.14366 2.14290 1.99635 2.98893 -0.20085 -0.05747 3.03593 -3.11697 0.00009 -0.06929 3.04777 -3.04231 0.15347 0.04483 -3.04258 -3.14039 0.02573 0.05488 -3.06219 -0.94714 -3.09513 1.14353 3.13320 0.98521 -1.05932 1.11050 -1.03749 -3.08202 -1.00421 1.15824 3.13745 1.14586 -2.97488 -0.99566 -3.07954 -0.91710 1.06212 -3.01436 -0.89870 1.11397 1.07113 -3.09639 -1.08372 -0.97968 1.13598 -3.13453 -1.13566 2.92429 0.91180 1.01841 -1.20483 3.06586 3.02213 0.79889 -1.21360 -3.10444 -0.98490 1.05837 1.02110 3.14065 -1.09928 -0.96628 1.15327 -3.08665 1.30375 -1.78789 -2.83168 0.35987 -0.73601 2.45554 -1.25381 1.83229 2.85758 -0.33950 0.75673 -2.44035 -1.14501 3.04667 0.95756 3.02553 0.93402 -1.15509 1.01210 -1.07941 3.11466 -3.12301 1.02593 -0.99176 1.02787 -1.10638 -3.12407 -0.98290 -3.11715 1.14835 1.04206 3.13978 -1.04545 -3.11170 -1.01398 1.08397 -1.08492 1.01280 3.11074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.006292 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242101e-07 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 14 15 17 14 17 33 15 17 34 7 8 10 18 9 19 20 11 21 22 14 15 23 13 24 25 12 26 27 16 28 29 30 31 32 35 36 37 1.2579 1.2574 1.2552 1.4113 1.408 1.0254 1.4089 1.4082 1.0253 1.5535 1.5557 1.5575 1.1094 1.5777 1.1087 1.1064 1.5473 1.1091 1.108 1.5233 1.5264 1.1031 1.5437 1.1096 1.1087 1.5469 1.1091 1.1098 1.5438 1.1093 1.1095 1.1047 1.1055 1.1064 1.1063 1.1056 1.1065 -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 = -0.0001|-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 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 14 14 17 15 15 17 7 7 7 8 8 10 6 6 6 9 9 19 6 6 6 11 11 21 7 7 7 14 14 15 6 6 6 13 13 24 8 8 8 12 12 26 11 11 11 16 16 28 10 10 10 30 30 31 1 1 4 2 2 5 12 12 12 35 35 36 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 33 33 17 34 34 8 10 18 10 18 18 9 19 20 19 20 20 11 21 22 21 22 22 14 15 23 15 23 23 13 24 25 24 25 25 12 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 9 9 35 36 37 36 37 37 4 5 5 127.1799 117.0833 115.5326 127.1219 117.2272 115.584 112.9395 107.9092 108.3599 113.4521 106.6186 107.3084 115.411 109.4342 109.7603 108.7757 106.096 107.0097 116.1772 108.8301 108.3656 109.3462 108.738 104.7758 110.5893 107.9659 107.1493 115.5999 107.8607 107.3199 114.3222 108.2938 109.7426 108.6167 109.4938 106.0306 112.3029 110.109 110.5856 108.8243 108.5973 106.216 112.9898 109.1589 109.1082 109.6513 109.5446 106.1569 111.9328 110.7446 111.0581 107.4123 107.7412 107.766 120.3071 123.5895 116.0416 120.6976 122.9097 116.3155 110.9366 111.4853 111.0494 107.8277 107.5946 107.7781 122.8251 122.7811 114.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D99 17 17 33 33 14 14 33 33 17 17 34 34 15 15 34 34 8 8 8 10 10 10 18 18 18 7 7 7 10 10 10 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 15 15 23 23 7 7 14 14 23 23 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 11 11 11 28 28 28 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 15 15 15 15 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 1 9 1 9 3 5 3 5 2 9 2 9 3 4 3 4 9 19 20 9 19 20 9 19 20 11 21 22 11 21 22 11 21 22 13 24 25 13 24 25 13 24 25 14 15 23 14 15 23 14 15 23 12 26 27 12 26 27 12 26 27 1 4 1 4 1 4 2 5 2 5 2 5 30 31 32 30 31 32 30 31 32 16 28 29 16 28 29 16 28 29 35 36 37 35 36 37 35 36 171.2477 -11.5113 -3.2972 173.9438 -178.5865 -0.011 -3.9689 174.6066 -174.301 8.8022 2.5765 -174.3203 -179.9371 1.4867 3.1413 -175.435 -54.253 -177.3109 65.5362 179.5232 56.4654 -60.6875 63.6305 -59.4273 -176.5802 -57.5829 66.3099 179.709 65.6189 -170.4884 -57.0893 -176.4815 -52.5888 60.8103 -172.7486 -51.5236 63.7957 61.3292 -177.4457 -62.1264 -56.1696 65.0555 -179.6252 -64.9865 167.6378 52.3231 58.4195 -68.9561 175.7291 173.2338 45.8581 -69.4566 -177.8759 -56.4377 60.6391 58.4985 179.9367 -62.9865 -55.3631 66.0751 -176.8481 74.7375 -102.4031 -162.214 20.6455 -42.1335 140.726 -71.88 104.9415 163.6973 -19.4811 43.3226 -139.8559 -65.7173 174.4499 54.7494 173.236 53.4032 -66.2973 57.8722 -61.9606 178.3389 -178.9202 58.7946 -56.808 58.9094 -63.3758 -178.9785 -56.3048 -178.59 65.8073 59.7182 179.9084 -59.8878 -178.2726 -58.0824 62.1214 -62.1489 58.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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0.19939 0.40985 0.37391 1.15922 0.83104 0.83296 0.72701 0.97887 1.02386 1.10531 0.09608 0.26853 0.38097 1.15922 0.83105 0.83297 0.72685 0.97723 1.01165 1.11959 0.08176 0.23603 0.42646 1.17432 0.81405 0.71898 0.59088 0.85737 0.88523 0.87677 -0.01834 0.04448 0.02122 1.17430 0.81407 0.72232 0.68971 0.87358 0.92004 0.86363 0.13595 0.21048 0.12995 1.17427 0.81417 0.72077 0.65247 0.89480 0.88528 0.88626 0.15024 0.12434 0.15668 1.17421 0.81398 0.72360 0.63267 0.90547 0.86491 0.90599 0.11539 0.01097 0.12233 1.17428 0.81421 0.72243 0.63187 0.89683 0.88652 0.88086 0.13701 0.11876 0.15139 1.17427 0.81424 0.72324 0.60973 0.89476 0.88742 0.88600 0.13913 0.10671 0.14354 1.17428 0.81426 0.72401 0.60665 0.89176 0.88380 0.88543 0.13154 0.09453 0.14626 1.17422 0.81433 0.72537 0.67949 0.90950 0.89456 0.91768 0.20659 0.18224 0.22137 1.17453 0.81395 0.79550 0.24487 0.84794 0.86007 0.78772 0.06469 0.11237 0.11871 1.17452 0.81389 0.79411 0.24115 0.84343 0.88658 0.76654 0.08031 0.10523 0.14163 1.17422 0.81433 0.72605 0.67503 0.91504 0.89486 0.91007 0.21778 0.17754 0.20768 1.17444 0.81444 0.79673 0.12016 0.87846 0.83895 0.80054 0.06992 0.18458 0.15447 0.50778 0.24214 0.51362 0.26194 0.50909 0.22922 0.51695 0.28726 0.51392 0.27798 0.49271 0.23091 0.51547 0.28723 0.51556 0.28287 0.51553 0.28622 0.51542 0.26672 0.51484 0.28981 0.51483 0.28868 0.51592 0.26367 0.51493 0.26468 0.51425 0.26333 0.47659 0.16193 0.47662 0.16029 0.51441 0.26615 0.51561 0.26530 0.51515 0.27207 1.3000 0.5885 0.3913 1.4797 -112.5771 -109.1991 -104.5080 1.3050 1.4343 4.8006 -3.8157 -0.4377 4.2534 1.3050 1.4343 4.8006 27.7400 4.9104 1.2212 -40.2710 -0.3169 -14.1502 -26.7430 -9.3353 0.5984 7.7438 -5623.8718 -1783.8538 -532.4087 32.0297 40.4741 44.1385 -0.7163 -25.9744 -9.7615 -1041.1472 -885.1142 -383.9713 -46.4985 -19.2588 19.0606 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 0 220.13999999999993 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819357 0.000000 4.651602 4.656017 0.000000 2.316425 4.096254 2.339623 0.000000 4.095300 2.318337 2.339367 2.366882 0.000000 3.197204 4.482899 6.253968 4.314582 4.864392 0.000000 3.187544 3.106585 5.051645 3.445521 3.432417 1.553472 0.000000 3.564168 4.754722 7.177405 5.115566 5.582169 1.555711 2.591797 0.000000 2.454245 2.448770 4.204681 2.489959 2.494259 2.646888 1.577743 3.121796 0.000000 4.618370 5.410259 7.216199 5.507528 5.878412 1.557479 2.515363 2.602804 3.973939 0.000000 4.816035 4.502103 7.863633 6.040737 5.931150 2.634077 3.151538 1.547337 3.684318 3.240501 0.000000 5.663047 5.502828 9.011351 7.122070 7.064151 3.993450 4.593167 2.569840 4.820905 4.626782 1.546945 0.000000 5.338890 6.862010 8.469499 6.605807 7.289638 2.605633 3.927291 3.162126 5.239133 1.543720 3.920576 4.985029 0.000000 1.257944 3.742940 3.660454 1.411262 2.846452 3.168448 2.549562 3.762857 1.523343 4.548948 4.750249 5.773442 5.584497 0.000000 3.745334 1.257413 3.657708 2.844232 1.408852 3.928027 2.510925 4.421714 1.526377 5.010038 4.592870 5.697161 6.428276 2.580651 0.000000 7.004691 5.872764 9.900330 8.218856 7.774467 5.210159 5.564784 3.953357 5.798550 5.649356 2.577138 1.543753 6.086122 6.946689 6.367106 0.000000 3.638427 3.641379 1.255196 1.407955 1.408216 5.105271 3.891050 5.954233 2.951764 6.161632 6.619434 7.756462 7.436565 2.524987 2.522427 8.662100 0.000000 2.566545 5.107987 6.043349 3.948837 5.035697 1.109450 2.174834 2.153689 2.909093 2.164440 3.540714 4.723436 2.794466 2.853581 4.322126 6.072063 4.967251 0.000000 3.507958 3.546094 4.587713 3.260609 3.312679 2.188318 1.108736 3.540178 2.201055 2.709949 4.179986 5.659394 4.129365 2.769490 2.810968 6.607402 3.577557 2.498647 0.000000 4.185340 2.697541 5.605854 4.290133 3.681214 2.190791 1.106398 2.884749 2.163637 2.749670 2.865024 4.337490 4.235563 3.468673 2.576002 5.037596 4.466870 3.092983 1.780763 0.000000 2.901126 4.623317 6.800242 4.649328 5.293653 2.182722 2.878909 1.109137 2.816533 3.538511 2.182088 2.799554 4.101117 3.240435 4.182376 4.234206 5.575671 2.419412 3.854561 3.332025 0.000000 4.098739 5.862446 8.058739 5.904579 6.606902 2.175801 3.530264 1.107997 4.137778 2.808655 2.173340 2.764789 2.775745 4.551509 5.498397 4.218029 6.863758 2.466448 4.348335 3.870363 1.756327 0.000000 2.666475 2.654643 5.089403 3.305772 3.299134 2.806233 2.175450 2.680172 1.103136 4.236529 3.077186 3.966617 5.362311 2.137356 2.132907 4.953781 3.841258 3.172271 3.086583 2.517491 2.154001 3.709524 0.000000 4.805007 5.540208 6.792046 5.308531 5.681615 2.177616 2.652947 3.539275 4.159719 1.109646 4.213705 5.663929 2.169810 4.600818 5.040006 6.642295 5.859224 2.507933 2.370715 2.973137 4.344431 3.822017 4.679742 0.000000 5.366796 5.217523 7.657565 6.103517 6.067506 2.195793 2.778193 2.870808 4.264676 1.108687 2.934338 4.336499 2.180490 5.143158 5.076596 5.096855 6.580245 3.088424 3.090826 2.549941 3.899718 3.187677 4.432960 1.771996 0.000000 5.583990 5.009160 8.415035 6.689215 6.477999 2.874760 3.466665 2.191922 4.362783 2.903860 1.109136 2.174964 3.499666 5.468810 5.174874 2.805315 7.201943 3.875557 4.338965 3.009403 3.103535 2.553186 3.954567 3.886621 2.300913 0.000000 4.785100 3.491485 7.243758 5.633314 5.154147 2.913911 2.840877 2.198539 3.156804 3.657685 1.109826 2.172511 4.655489 4.454095 3.765779 2.781473 6.010528 3.874306 3.889073 2.321783 2.549490 3.101213 2.553064 4.450023 3.261038 1.774657 0.000000 6.018450 6.482693 9.720135 7.704561 7.893256 4.254413 5.163944 2.798966 5.531469 4.711039 2.179463 1.109334 4.713167 6.315755 6.565098 2.183033 8.468560 4.858037 6.173480 5.028052 3.131421 2.533758 4.733494 5.807291 4.515185 2.522320 3.088426 0.000000 5.256892 5.401977 8.713412 6.789105 6.842802 4.264050 4.756905 2.782450 4.627443 5.198852 2.178910 1.109476 5.609811 5.439511 5.519369 2.181762 7.469151 4.833210 5.856324 4.648754 2.552502 3.058811 3.631463 6.188161 5.069618 3.089631 2.535290 1.773846 0.000000 5.633615 7.095847 9.109653 7.135358 7.771627 2.935440 4.359688 2.910245 5.536752 2.208473 3.490765 4.280892 1.104688 5.972226 6.768890 5.370263 8.005435 3.238948 4.797597 4.561245 3.871871 2.256904 5.437723 3.104010 2.532788 3.056172 4.409079 3.834739 4.965453 0.000000 6.341101 7.575501 9.153839 7.436201 8.012449 3.555783 4.700432 4.190021 6.125532 2.194127 4.748358 5.805797 1.105511 6.513478 7.200378 6.751964 8.179615 3.780455 4.745699 4.886800 5.173086 3.816504 6.323077 2.473928 2.541566 4.128791 5.444866 5.499929 6.534495 1.781403 0.000000 4.973685 7.278328 8.321518 6.372674 7.405275 2.838918 4.218885 3.475484 5.368441 2.198798 4.558707 5.554377 1.106437 5.404739 6.671258 6.808067 7.345286 2.574526 4.323316 4.771091 4.203589 2.985329 5.543771 2.562890 3.107691 4.349138 5.291587 5.230317 6.015480 1.785898 1.786845 0.000000 2.519527 5.116149 2.534585 1.025424 3.282552 4.925700 4.268313 5.742314 3.417425 6.079582 6.814294 7.850636 7.028217 2.088273 3.867116 9.032131 2.068433 4.356308 4.002015 5.195609 5.230762 6.408901 4.154477 5.827752 6.792875 7.468395 6.506055 8.347092 7.476001 7.593261 7.850878 6.642550 0.000000 5.114387 2.525965 2.534528 3.283214 1.025322 5.742104 4.244807 6.450900 3.422254 6.648341 6.643324 7.759422 8.110862 3.869415 2.087570 8.321463 2.069151 5.990039 4.067906 4.303472 6.203560 7.503026 4.146986 6.400969 6.729507 7.134334 5.774176 8.647356 7.562452 8.604138 8.772461 8.289806 4.109196 0.000000 6.992599 5.164199 9.430084 7.937312 7.217891 5.383186 5.423143 4.273346 5.498155 5.930497 2.842513 2.197202 6.611513 6.760829 5.820117 1.106322 8.221569 6.292872 6.455675 4.784686 4.448704 4.781828 4.663015 6.826699 5.329720 3.172438 2.592403 3.108556 2.547284 6.034224 7.289049 7.342293 8.812653 7.664907 0.000000 7.705345 6.773041 10.765541 9.040219 8.665958 6.138013 6.563296 4.768188 6.681002 6.620690 3.540261 2.203557 6.920861 7.744063 7.267859 1.105565 9.527403 6.919755 7.627714 6.095169 4.918463 4.893561 5.755620 7.646984 6.119716 3.819303 3.800228 2.530575 2.528738 6.109009 7.594070 7.587175 9.817732 9.214556 1.787497 0.000000 7.588816 6.294423 10.376183 8.741347 8.229227 5.378920 5.788861 4.287439 6.285698 5.508287 2.845658 2.198789 5.868049 7.491618 6.828343 1.106532 9.147641 6.315653 6.749714 5.159014 4.809647 4.465351 5.572466 6.484426 4.804685 2.621706 3.140926 2.550432 3.108869 5.140830 6.374733 6.713292 9.570762 8.745925 1.785624 1.787104 0.000000 0.6467282 0.2441448 0.2091856 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= 205 205 205 205 205 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 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= 10153 NPrTT= 51138 LenC2= 9120 LenP2D= 29485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 204 204 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.923587300925 -802.624279525778 0.299307775147 -803.278272513158 -0.653992987380 -803.451985230199 -0.173712717040 -803.464417233176 -0.012432002977 -803.469554031061 -0.005136797885 -803.469721047854 -0.000167016793 -803.469731059003 -0.000010011149 -803.469735317712 -0.000004258710 -803.469741038165 -0.000005720453 -803.469741192621 -0.000000154456 -803.469741236871 -0.000000044250 -803.469741395918 -0.000000159047 -803.469741416059 -0.000000020141 -803.469741416249 -0.000000000189 -803.469741416270 -0.000000000022 -803.469741416277 -0.000000000007 -803.469741416 17 8.002512296279e+02 -4.391764795719e+03 1.529185513108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11440870e-01 2.31546593e-01 1.53952229e-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 7 7 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 1 0.033372860 0.052530173 -0.042004226 0.040490409 -0.058322971 0.022390966 -0.066879806 0.002542660 0.009988416 0.004604942 -0.011971072 0.009087788 0.003204735 0.013722870 -0.006408983 -0.007491573 0.010272180 -0.002332703 0.008637843 0.001140185 0.007998123 -0.000338998 0.003799486 -0.002137293 0.005624458 -0.010230771 -0.012261705 -0.001197085 -0.001022750 0.003299172 -0.000222551 0.000125153 -0.001530619 0.000427105 -0.000242495 0.000039108 0.004754044 0.003139612 0.001364669 -0.041990080 -0.040920220 0.028413543 -0.046649089 0.041198274 -0.018554293 0.003641108 -0.004398734 -0.001993081 0.056501153 -0.002906395 -0.008620695 0.004088335 -0.005261746 0.006716077 -0.000955930 0.001153876 -0.000610799 -0.003317799 0.001691335 -0.003229393 0.001933250 -0.000539662 -0.001497924 -0.000665431 -0.001509639 -0.000334600 -0.010724172 0.005386516 0.012570897 -0.001249438 0.000389923 -0.000349173 -0.000691845 0.000652044 0.000758823 0.001826303 -0.000844302 -0.001016659 0.000584748 -0.002101663 -0.001307807 0.000252139 0.001469549 0.000287524 -0.001571025 -0.000031067 -0.000371541 0.004163272 -0.001423430 -0.002967458 0.003400981 0.003131343 0.004524177 -0.004306936 0.003450481 -0.002949527 0.004316396 -0.005901951 0.002917568 0.003654060 0.006107611 -0.003377337 -0.005030887 -0.003545112 0.001734986 0.004609088 -0.003716042 -0.003592077 0.003195418 0.002986751 0.005356056 0.066879806 0.016302460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.485390142890 -803.485413636359 -0.000023493469 -803.485413666902 -0.000000030543 -803.485413727992 -0.000000061090 -803.485413809316 -0.000000081324 -803.485413816045 -0.000000006729 -803.485413816117 -0.000000000072 -803.485413816152 -0.000000000035 -803.485413816167 -0.000000000015 -803.485413816 9 7.995901046838e+02 -4.372512898182e+03 1.519885005670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 -18.781968 -18.780166 -18.779746 -14.078787 -14.078421 -10.078497 -10.048401 -10.048390 -9.955900 -9.925455 -9.908725 -9.897732 -9.889869 -9.889848 -9.889006 -9.885920 -9.879295 -1.019370 -0.991514 -0.989805 -0.904977 -0.868300 -0.770644 -0.731783 -0.705265 -0.663113 -0.645768 -0.634956 -0.619269 -0.589976 -0.568080 -0.548277 -0.533858 -0.520971 -0.491593 -0.468936 -0.460997 -0.436182 -0.425678 -0.414023 -0.403883 -0.402755 -0.398705 -0.393447 -0.384243 -0.379565 -0.374838 -0.362295 -0.353841 -0.349394 -0.337637 -0.329276 -0.318679 -0.308979 -0.301797 -0.294184 -0.285617 -0.277083 -0.276322 -0.273036 -0.271117 -0.269641 -0.266410 -0.255256 -0.229922 -0.103049 -0.067294 -0.014531 0.035006 0.060791 0.067461 0.076933 0.079137 0.084626 0.102944 0.106546 0.109298 0.113303 0.118616 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1.609518 1.687588 1.701447 22.301525 22.392077 22.457847 22.503461 22.551662 22.606984 22.630643 22.634305 22.654415 22.674642 22.685847 22.693403 31.414744 31.443183 41.497435 41.523251 41.535601 29.117455 29.116840 29.116979 22.043353 22.043310 15.959373 15.956277 15.956938 15.954448 15.957059 15.958823 15.958262 15.958668 15.957743 15.957996 15.957451 15.957658 2.294861 2.553860 2.596570 2.348249 2.212666 1.442142 1.439571 1.357740 1.470910 1.735496 1.539682 1.875163 1.426068 1.348523 1.427605 1.464151 1.298767 1.300020 1.551271 1.341645 1.159845 0.981628 2.411645 1.464330 1.240321 1.518914 2.316866 1.584550 1.579732 1.202386 1.211044 1.289334 1.031729 1.389830 1.188707 1.220414 1.206960 1.182375 1.152031 1.319856 1.498606 1.785286 2.100468 1.326993 2.145528 1.629889 2.238520 2.463671 2.219130 2.260448 2.330911 1.413059 1.443294 1.107333 1.279920 1.136157 1.077461 1.562984 1.149086 1.118314 1.807870 1.721749 1.199030 1.461097 1.376750 1.426683 1.632550 1.448610 1.427817 1.553454 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57.413146 57.406835 57.396652 57.390353 57.390869 57.382481 57.388712 57.374538 80.074438 80.076475 105.846576 105.842614 105.842626 7.995901046838D+02 PT3176.800S 2018-03-20T11:27:28.000+01:00 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 N N 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 H -0.179094 -0.176252 -0.188481 -0.403852 -0.402812 0.035037 -0.534018 -0.459285 -0.269535 -0.414147 -0.379040 -0.352520 -0.725334 0.179646 0.152611 -0.712607 0.167321 0.250077 0.224431 0.261687 0.195791 0.208099 0.276378 0.197295 0.201568 0.198249 0.217857 0.195345 0.196488 0.220412 0.220390 0.222420 0.361482 0.363089 0.219435 0.219094 0.212775 0.00000 -10.07850 -10.04840 -10.04839 -9.95590 -9.92546 -9.90872 -9.89773 -9.88987 -9.88985 -9.88901 -9.88592 -9.87930 -1.01937 -0.99151 -0.98980 -0.90498 -0.86830 -0.77064 -0.73178 -0.70527 -0.66311 -0.64577 -0.63496 -0.61927 -0.58998 -0.56808 -0.54828 -0.53386 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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 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 -18.78197 -18.78017 -18.77975 -14.07879 -14.07842 -10.07850 -10.04840 -10.04839 -9.95590 -9.92546 -9.90872 -9.89773 -9.88987 -9.88985 -9.88901 -9.88592 -9.87930 -1.01937 -0.99151 -0.98980 -0.90498 -0.86830 -0.77064 -0.73178 -0.70527 -0.66311 -0.64577 -0.63496 -0.61927 -0.58998 -0.56808 -0.54828 -0.53386 -0.52097 -0.49159 -0.46894 -0.46100 -0.43618 -0.42568 -0.41402 -0.40388 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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 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 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0.08351 0.32211 0.30482 1.15919 0.83107 0.83403 0.70957 0.99077 1.04124 1.09205 0.08682 0.24845 0.37149 1.17435 0.81407 0.72098 0.59377 0.85271 0.88019 0.87425 -0.00456 0.05339 0.01716 1.17434 0.81407 0.72473 0.68344 0.87599 0.90369 0.86086 0.14126 0.17221 0.14172 1.17428 0.81418 0.71929 0.66941 0.89368 0.87943 0.88706 0.13813 0.11673 0.17128 1.17423 0.81398 0.72516 0.63463 0.90479 0.87700 0.88761 0.12543 0.05133 0.07812 1.17431 0.81422 0.72235 0.63347 0.88749 0.88657 0.87648 0.11718 0.13464 0.15249 1.17429 0.81425 0.72277 0.61898 0.89001 0.88196 0.88450 0.14229 0.11195 0.14591 1.17431 0.81427 0.72373 0.61273 0.88810 0.87824 0.88245 0.12975 0.09350 0.14805 1.17425 0.81435 0.72371 0.69195 0.89670 0.89214 0.91462 0.19541 0.19115 0.22075 1.17457 0.81399 0.79384 0.26915 0.83518 0.81157 0.82241 0.08465 0.13865 0.09458 1.17457 0.81393 0.79215 0.26660 0.83918 0.84933 0.78159 0.10247 0.09453 0.14609 1.17426 0.81436 0.72453 0.68629 0.90787 0.88551 0.90667 0.21395 0.17305 0.21169 1.17447 0.81447 0.79725 0.12455 0.87017 0.82185 0.80917 0.06307 0.17968 0.16957 0.51485 0.25545 0.51299 0.27265 0.51090 0.23037 0.51442 0.26774 0.51452 0.28079 0.50547 0.20392 0.51471 0.29003 0.51453 0.28184 0.51475 0.28574 0.51506 0.27569 0.51404 0.29211 0.51391 0.29190 0.51236 0.26716 0.51077 0.27216 0.51034 0.27329 0.48021 0.15357 0.48014 0.15110 0.51056 0.27513 0.51134 0.27224 0.51088 0.28013 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 N N 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 H -0.210757 -0.204735 -0.218880 -0.369100 -0.364672 0.023688 -0.492315 -0.463481 -0.272292 -0.399188 -0.386907 -0.345126 -0.715032 0.161411 0.139561 -0.698172 0.175756 0.229693 0.214360 0.258731 0.217841 0.204691 0.290610 0.195259 0.203630 0.199516 0.209250 0.193847 0.194187 0.220474 0.217067 0.216371 0.366227 0.368762 0.214314 0.216417 0.208996 0.00000 4.69766255e-01 3.70431463e-01 2.63759641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1940 0.9415 0.6704 1.6618 -112.2064 -108.2732 -107.2075 2.1494 1.7535 5.3848 -2.9774 0.9558 2.0215 2.1494 1.7535 5.3848 28.6908 21.6675 9.8888 -34.8137 -9.1085 -12.5617 -29.7505 -5.4164 -7.1716 10.1414 -5603.7803 -1700.0296 -700.8069 79.1034 57.0612 10.3960 -11.4352 -0.3593 -18.1201 -1046.0068 -886.6289 -394.5758 -59.9874 0.6787 11.0480 0 -803.4854138 3.078E-9 2.061E-5 -2.2136011,0.710629,1.5029721,1.5980075,1.3036745,4.0034644 C01 [X(C12H20N2O3)] 0.4697663 0.3704315 0.2637596 @ -0.000023361 -0.000025682 0.000015411 -0.000009983 0.000049974 -0.000004292 0.000062343 0.000005032 0.000003668 0.000001678 0.000058442 -0.000033548 -0.000006291 -0.000036599 0.000066318 0.000062705 -0.000044073 -0.000032913 -0.000023394 0.000014855 -0.000013288 -0.000012520 0.000009651 -0.000009287 -0.000036476 -0.000026199 0.000047054 0.000020484 0.000011901 -0.000028361 0.000013784 0.000004484 -0.000002416 -0.000000251 -0.000012529 0.000003612 0.000003987 -0.000006801 -0.000012204 0.000013454 -0.000023162 0.000002595 0.000029270 0.000026523 -0.000038948 -0.000005234 -0.000004555 0.000018718 -0.000056830 -0.000016054 -0.000029407 -0.000003685 0.000008158 -0.000010568 0.000008950 -0.000001911 0.000002204 0.000002441 -0.000000145 0.000011498 -0.000005418 0.000017467 0.000013094 0.000003481 -0.000012922 0.000001143 0.000009323 -0.000010142 0.000002800 -0.000003651 0.000018890 -0.000009744 -0.000007834 0.000009189 -0.000003296 -0.000009014 -0.000000894 0.000003372 0.000003913 0.000001274 0.000013686 -0.000007272 -0.000011804 0.000005074 0.000005015 -0.000008029 0.000011236 -0.000015152 0.000017483 -0.000010548 0.000001365 -0.000008106 -0.000022614 0.000006098 -0.000009087 -0.000000170 -0.000005223 -0.000009091 0.000005361 -0.000005627 0.000018696 0.000003841 0.000011856 0.000007497 0.000011231 -0.000013218 -0.000004665 0.000025384 -0.000009712 -0.000007065 -0.000005694 220.13999999999993 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277629 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5203.inp" -scrdir="/scratch/" chk=000277629-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 000277629 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000063 0.070984 0.023117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.270897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.5524010304 210 488 210 65 65 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 0 220.13999999999993 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819357 0.000000 4.651603 4.656017 0.000000 2.316426 4.096254 2.339622 0.000000 4.095300 2.318337 2.339368 2.366882 0.000000 3.197203 4.482899 6.253969 4.314582 4.864392 0.000000 3.187544 3.106584 5.051645 3.445521 3.432417 1.553472 0.000000 3.564167 4.754721 7.177405 5.115566 5.582169 1.555711 2.591796 0.000000 2.454244 2.448770 4.204682 2.489959 2.494260 2.646888 1.577742 3.121795 0.000000 4.618370 5.410258 7.216200 5.507529 5.878412 1.557478 2.515364 2.602804 3.973938 0.000000 4.816035 4.502103 7.863634 6.040738 5.931150 2.634078 3.151538 1.547338 3.684318 3.240501 0.000000 5.663047 5.502827 9.011351 7.122070 7.064150 3.993450 4.593167 2.569840 4.820905 4.626782 1.546944 0.000000 5.338889 6.862009 8.469499 6.605807 7.289638 2.605632 3.927291 3.162126 5.239132 1.543720 3.920576 4.985029 0.000000 1.257944 3.742939 3.660454 1.411262 2.846452 3.168448 2.549562 3.762857 1.523344 4.548948 4.750250 5.773442 5.584497 0.000000 3.745334 1.257413 3.657708 2.844232 1.408852 3.928028 2.510925 4.421714 1.526377 5.010038 4.592871 5.697160 6.428275 2.580651 0.000000 7.004691 5.872764 9.900331 8.218857 7.774467 5.210159 5.564784 3.953357 5.798550 5.649355 2.577138 1.543753 6.086121 6.946690 6.367106 0.000000 3.638427 3.641379 1.255196 1.407955 1.408217 5.105272 3.891050 5.954233 2.951765 6.161632 6.619434 7.756462 7.436564 2.524987 2.522427 8.662100 0.000000 2.566545 5.107987 6.043350 3.948838 5.035697 1.109449 2.174834 2.153689 2.909093 2.164439 3.540714 4.723436 2.794465 2.853581 4.322126 6.072063 4.967252 0.000000 3.507957 3.546094 4.587714 3.260610 3.312679 2.188318 1.108736 3.540177 2.201054 2.709949 4.179986 5.659394 4.129364 2.769490 2.810968 6.607401 3.577557 2.498647 0.000000 4.185340 2.697540 5.605854 4.290133 3.681214 2.190792 1.106398 2.884749 2.163636 2.749670 2.865024 4.337490 4.235562 3.468673 2.576002 5.037597 4.466870 3.092983 1.780763 0.000000 2.901126 4.623316 6.800242 4.649328 5.293652 2.182722 2.878908 1.109137 2.816532 3.538511 2.182089 2.799554 4.101117 3.240435 4.182375 4.234206 5.575671 2.419412 3.854561 3.332025 0.000000 4.098739 5.862446 8.058739 5.904579 6.606902 2.175801 3.530264 1.107997 4.137778 2.808655 2.173340 2.764789 2.775745 4.551510 5.498398 4.218028 6.863758 2.466448 4.348335 3.870363 1.756328 0.000000 2.666475 2.654642 5.089403 3.305771 3.299133 2.806233 2.175450 2.680172 1.103136 4.236530 3.077187 3.966618 5.362311 2.137357 2.132907 4.953781 3.841258 3.172271 3.086583 2.517491 2.154001 3.709525 0.000000 4.805007 5.540208 6.792047 5.308532 5.681615 2.177616 2.652947 3.539275 4.159718 1.109646 4.213706 5.663929 2.169809 4.600818 5.040007 6.642295 5.859225 2.507934 2.370715 2.973137 4.344432 3.822017 4.679743 0.000000 5.366796 5.217523 7.657565 6.103518 6.067506 2.195793 2.778193 2.870808 4.264675 1.108687 2.934339 4.336499 2.180490 5.143158 5.076596 5.096856 6.580246 3.088424 3.090826 2.549941 3.899719 3.187678 4.432961 1.771995 0.000000 5.583989 5.009160 8.415035 6.689215 6.477999 2.874760 3.466665 2.191923 4.362782 2.903859 1.109136 2.174963 3.499666 5.468810 5.174874 2.805314 7.201943 3.875556 4.338965 3.009404 3.103535 2.553185 3.954567 3.886621 2.300914 0.000000 4.785099 3.491484 7.243758 5.633314 5.154146 2.913910 2.840876 2.198538 3.156803 3.657685 1.109826 2.172510 4.655489 4.454095 3.765779 2.781474 6.010528 3.874305 3.889073 2.321783 2.549489 3.101212 2.553064 4.450022 3.261038 1.774657 0.000000 6.018449 6.482692 9.720135 7.704560 7.893256 4.254412 5.163943 2.798966 5.531468 4.711038 2.179462 1.109334 4.713166 6.315755 6.565098 2.183032 8.468559 4.858036 6.173479 5.028051 3.131421 2.533757 4.733494 5.807290 4.515185 2.522319 3.088425 0.000000 5.256892 5.401976 8.713413 6.789105 6.842802 4.264050 4.756905 2.782450 4.627443 5.198852 2.178909 1.109475 5.609811 5.439512 5.519369 2.181761 7.469152 4.833210 5.856323 4.648754 2.552502 3.058810 3.631463 6.188161 5.069619 3.089630 2.535290 1.773846 0.000000 5.633615 7.095847 9.109653 7.135359 7.771627 2.935439 4.359688 2.910246 5.536751 2.208473 3.490765 4.280892 1.104688 5.972226 6.768890 5.370263 8.005435 3.238947 4.797596 4.561245 3.871872 2.256904 5.437724 3.104009 2.532788 3.056172 4.409079 3.834739 4.965453 0.000000 6.341101 7.575501 9.153840 7.436202 8.012449 3.555784 4.700433 4.190021 6.125532 2.194127 4.748359 5.805798 1.105512 6.513478 7.200379 6.751964 8.179616 3.780455 4.745699 4.886800 5.173087 3.816505 6.323078 2.473928 2.541567 4.128791 5.444867 5.499929 6.534495 1.781403 0.000000 4.973685 7.278328 8.321518 6.372675 7.405275 2.838918 4.218886 3.475485 5.368440 2.198799 4.558708 5.554378 1.106437 5.404739 6.671258 6.808067 7.345286 2.574526 4.323316 4.771091 4.203590 2.985329 5.543772 2.562891 3.107691 4.349138 5.291587 5.230317 6.015480 1.785898 1.786846 0.000000 2.519528 5.116149 2.534585 1.025424 3.282553 4.925701 4.268313 5.742313 3.417426 6.079583 6.814295 7.850636 7.028217 2.088272 3.867116 9.032131 2.068433 4.356308 4.002015 5.195609 5.230762 6.408902 4.154477 5.827753 6.792875 7.468395 6.506055 8.347092 7.476001 7.593260 7.850878 6.642550 0.000000 5.114387 2.525965 2.534527 3.283213 1.025321 5.742104 4.244807 6.450900 3.422255 6.648341 6.643325 7.759421 8.110861 3.869414 2.087570 8.321464 2.069151 5.990039 4.067906 4.303472 6.203560 7.503026 4.146986 6.400969 6.729507 7.134335 5.774176 8.647356 7.562452 8.604138 8.772461 8.289806 4.109196 0.000000 6.992599 5.164199 9.430085 7.937312 7.217892 5.383187 5.423143 4.273347 5.498156 5.930497 2.842513 2.197202 6.611513 6.760830 5.820117 1.106322 8.221570 6.292872 6.455675 4.784687 4.448704 4.781828 4.663016 6.826700 5.329721 3.172439 2.592404 3.108556 2.547284 6.034224 7.289049 7.342294 8.812654 7.664908 0.000000 7.705344 6.773041 10.765541 9.040219 8.665958 6.138013 6.563295 4.768188 6.681001 6.620689 3.540260 2.203557 6.920860 7.744064 7.267859 1.105565 9.527404 6.919755 7.627714 6.095168 4.918463 4.893560 5.755621 7.646983 6.119716 3.819302 3.800228 2.530575 2.528737 6.109009 7.594070 7.587176 9.817732 9.214557 1.787497 0.000000 7.588816 6.294423 10.376183 8.741348 8.229226 5.378921 5.788861 4.287440 6.285698 5.508287 2.845657 2.198789 5.868049 7.491619 6.828343 1.106533 9.147641 6.315653 6.749713 5.159014 4.809647 4.465351 5.572467 6.484426 4.804686 2.621706 3.140926 2.550432 3.108869 5.140830 6.374733 6.713293 9.570762 8.745926 1.785624 1.787103 0.000000 C12H20N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,13,12,10,11,8,7,6,9,14,15,17,4,5,1,2,3/E:(10,11)(13,14)(15,16)/CRV:10.3,11.3,12.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s8;s11;s10;s1s4s9;s2s5s9;s12;s3s4s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s4;s5;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6467283 0.2441448 0.2091856 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= 10153 NPrTT= 51138 LenC2= 9120 LenP2D= 29485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.54D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 203 203 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.933666435618 -802.476726753660 0.456939681957 -803.226190244336 -0.749463490676 -803.474211840427 -0.248021596091 -803.482879162934 -0.008667322507 -803.485241722885 -0.002362559951 -803.485384312024 -0.000142589139 -803.485415607739 -0.000031295715 -803.485423728520 -0.000008120781 -803.485492711552 -0.000068983031 -803.485492978491 -0.000000266939 -803.485493028723 -0.000000050232 -803.485493177317 -0.000000148594 -803.485493226915 -0.000000049598 -803.485493227496 -0.000000000581 -803.485493227661 -0.000000000165 -803.485493227667 -0.000000000006 -803.485493228 17 7.995897365419e+02 -4.372512356567e+03 1.519884725767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140789. 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= 22155 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= 9.43D-15 1.00D-09 XBig12= 2.63D+02 8.04D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.52D+02 3.01D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 5.15D-01 1.04D-01. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 3.44D-04 2.69D-03. 60 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 5.43D-08 2.52D-05. 7 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 6.28D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.70D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.853 1.974 143.511 -4.762 11.201 123.943 316.168 14.686 240.337 -18.355 41.779 229.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.100S 2018-03-20T11:38:25.000+01:00 -18.78197 -18.78017 -18.77974 -14.07879 -14.07843 -10.07850 -10.04841 -10.04839 -9.95591 -9.92546 -9.90873 -9.89773 -9.88988 -9.88986 -9.88902 -9.88592 -9.87930 -1.01937 -0.99152 -0.98981 -0.90498 -0.86830 -0.77065 -0.73179 -0.70527 -0.66311 -0.64577 -0.63496 -0.61927 -0.58998 -0.56808 -0.54828 -0.53386 -0.52098 -0.49159 -0.46894 -0.46100 -0.43619 -0.42568 -0.41402 -0.40389 -0.40276 -0.39871 -0.39345 -0.38424 -0.37957 -0.37484 -0.36230 -0.35384 -0.34939 -0.33764 -0.32928 -0.31868 -0.30898 -0.30180 -0.29419 -0.28562 -0.27708 -0.27632 -0.27304 -0.27112 -0.26964 -0.26641 -0.25526 -0.22992 -0.10305 -0.06729 -0.01454 0.03499 0.06079 0.06746 0.07694 0.07913 0.08462 0.10294 0.10654 0.10929 0.11330 0.11862 0.12814 0.13617 0.14037 0.14454 0.14637 0.15146 0.15464 0.16113 0.16703 0.17463 0.17647 0.17990 0.18333 0.18563 0.19554 0.20122 0.20586 0.21578 0.21880 0.22418 0.23458 0.24033 0.24767 0.25332 0.26957 0.27079 0.27444 0.28107 0.28736 0.29145 0.29648 0.29901 0.31048 0.31861 0.32203 0.33376 0.33572 0.34396 0.35921 0.36343 0.37549 0.39006 0.39283 0.41474 0.41783 0.42426 0.44054 0.44533 0.45669 0.46289 0.46831 0.47202 0.48266 0.49072 0.49698 0.50097 0.52030 0.53135 0.54657 0.56026 0.57258 0.59306 0.61359 0.63841 0.66673 0.67119 0.70123 0.71637 0.73812 0.75251 0.76922 0.78862 0.79556 0.79990 0.82232 0.83952 0.84522 0.86589 0.87019 0.87674 0.89223 0.91327 0.94110 0.95879 0.97540 0.98048 1.00707 1.01698 1.02570 1.03643 1.07808 1.08332 1.09230 1.10269 1.10769 1.10881 1.14551 1.15332 1.16584 1.17745 1.19369 1.21311 1.22218 1.25011 1.28607 1.32713 1.34831 1.37227 1.38416 1.45566 1.52433 1.60951 1.68759 1.70145 22.30152 22.39207 22.45784 22.50345 22.55166 22.60698 22.63063 22.63430 22.65442 22.67463 22.68584 22.69339 31.41474 31.44318 41.49743 41.52325 41.53560 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 N N 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 H -0.210758 -0.204758 -0.218871 -0.369075 -0.364655 0.023429 -0.492202 -0.463480 -0.272472 -0.398996 -0.387156 -0.345120 -0.714980 0.161413 0.139678 -0.698153 0.175711 0.229715 0.214374 0.258709 0.217881 0.204733 0.290646 0.195241 0.203608 0.199598 0.209296 0.193865 0.194196 0.220462 0.217054 0.216346 0.366234 0.368765 0.214313 0.216412 0.208997 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.210758 -0.204758 -0.218871 -0.002841 0.004110 0.253144 -0.019119 -0.040867 0.018174 -0.000147 0.021738 0.042941 -0.061117 0.161413 0.139678 -0.058430 0.175711 0.00000 -4.66410227e-01 3.86403025e-01 -2.46156518e-01 1.90853253e+02 1.97382825e+00 1.43511318e+02 -4.76213689e+00 1.12009407e+01 1.23943227e+02 -9.4967 -0.0006 0.0005 0.0007 7.8497 16.5228 24.2491 28.4894 35.5730 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 23.3295 28.3119 35.3630 58.5477 61.3641 94.5716 104.9126 131.9871 141.9809 146.2251 163.0001 200.9082 210.6159 232.7545 248.0081 280.9798 314.3588 352.4582 357.5015 384.8607 403.0381 460.9178 473.5170 494.2373 539.7777 584.5565 605.9515 657.2387 682.3583 707.8355 727.1986 753.1530 764.2325 775.7590 787.6351 808.2238 847.1898 893.9347 904.7581 922.2151 946.4624 968.5382 980.3353 993.8117 1021.8044 1028.3636 1054.7755 1061.5794 1080.0157 1108.6388 1145.3639 1159.4197 1172.3235 1211.0279 1222.9588 1246.9345 1255.8582 1275.1891 1280.9992 1283.6941 1290.1913 1299.8584 1309.7937 1330.1757 1341.8039 1342.6221 1354.2571 1362.4053 1366.4034 1375.0866 1376.8430 1388.2446 1390.3156 1463.4248 1467.9838 1472.4589 1475.0424 1476.3350 1477.7845 1485.4712 1486.9510 1505.5232 1629.2396 1654.3838 1676.5778 2957.1089 2964.1387 2966.7228 2972.2501 2974.3766 2977.5464 2982.1459 2987.2996 2995.8500 3015.5156 3017.9370 3037.3579 3047.6551 3065.9228 3068.7858 3071.2742 3071.9633 3075.6387 3520.9156 3523.4497 5.7461 5.7319 3.9165 2.7379 1.8286 2.4035 3.6326 2.6342 5.4747 3.8517 3.2544 2.9823 2.2381 1.1208 1.9035 3.1405 2.5098 6.3363 7.5725 2.9553 4.8509 2.7592 8.1125 5.0763 2.3635 4.3816 9.6844 2.5822 2.2185 5.5133 1.0821 1.6140 1.2733 1.6851 1.6527 1.8308 2.2159 1.8879 1.7039 2.1539 2.2436 2.2407 3.2894 2.9438 1.9585 1.8889 1.9355 2.7822 2.0058 1.7438 2.4293 1.9311 1.6409 2.4264 1.4588 1.3592 1.4590 1.2947 1.2528 1.1794 1.2687 1.0958 2.6258 1.4392 1.4307 1.5042 1.4823 5.6761 1.4539 1.5697 2.2416 1.2196 1.2094 1.0784 1.0707 1.0527 1.0610 1.0470 1.0589 1.0693 1.0748 1.0796 6.5866 8.8307 5.6327 1.0585 1.0598 1.0600 1.0364 1.0655 1.0435 1.0604 1.0723 1.0965 1.1008 1.0982 1.1022 1.0982 1.0853 1.1005 1.0993 1.0995 1.0998 1.0761 1.0780 0.0018 0.0027 0.0029 0.0055 0.0041 0.0127 0.0236 0.0270 0.0650 0.0485 0.0509 0.0709 0.0585 0.0358 0.0690 0.1461 0.1461 0.4638 0.5702 0.2579 0.4643 0.3454 1.0717 0.7306 0.4057 0.8821 2.0951 0.6572 0.6086 1.6275 0.3371 0.5394 0.4382 0.5975 0.6041 0.7046 0.9370 0.8889 0.8218 1.0793 1.1841 1.2384 1.8626 1.7130 1.2048 1.1770 1.2687 1.8473 1.3785 1.2628 1.8777 1.5295 1.3287 2.0966 1.2855 1.2451 1.3558 1.2404 1.2112 1.1451 1.2442 1.0909 2.6541 1.5004 1.5176 1.5976 1.6017 6.2075 1.5994 1.7488 2.5037 1.3848 1.3774 1.3607 1.3594 1.3448 1.3602 1.3445 1.3625 1.3902 1.4001 1.4418 10.3010 14.2403 9.3285 5.4537 5.4862 5.4967 5.3943 5.5540 5.4511 5.5564 5.6378 5.7985 5.8977 5.8933 5.9913 6.0096 6.0109 6.1062 6.1093 6.1133 6.1297 7.8601 7.8848 0.1779 0.0396 0.3551 0.3636 0.0244 0.0778 0.2662 0.3665 0.8704 7.3658 3.9193 0.2951 0.2682 0.0523 0.6432 1.6008 1.1502 14.2807 21.5575 0.8727 5.6436 6.0636 14.2018 39.1799 7.9824 6.3536 3.4636 0.7192 39.5378 4.7577 10.0929 2.5217 1.3673 23.3297 190.9103 8.7118 3.1488 6.3786 1.7592 11.4611 2.7664 2.0112 2.2913 4.4559 4.7217 14.3694 2.2971 2.4866 1.1895 25.9873 21.0832 1.1802 26.9574 39.2010 20.8813 1.6321 51.8647 2.8069 28.1365 1.3570 12.1241 0.9651 304.3285 27.1599 11.7803 19.6697 9.5251 185.5774 3.7395 29.4535 16.0862 12.6993 13.0280 1.3895 1.4029 3.3279 2.8688 14.2061 10.1944 14.0070 13.4772 20.5352 328.7975 119.9150 625.7766 0.5919 3.9947 68.1652 37.2264 15.2298 26.7913 31.3592 28.2870 4.2517 10.8439 20.1370 87.1140 19.2783 3.9505 75.0685 52.4059 55.1556 57.9519 82.9888 51.6540 8 8 8 7 7 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 1 0.03 -0.09 0.08 0.11 -0.13 0.15 -0.03 0.23 -0.18 -0.01 0.07 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