Gaussian 09 GINC-KIMIK2125 CBGUSER 000056702 EM64L-G09RevD.01 24-May-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 208.1325999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23312.inp" -scrdir="/scratch/" chk=000056702.chk nprocshared=8 mem=31GB #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 000056702 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 5 7 29 6 8 30 15 37 16 38 9 11 17 10 12 18 13 19 20 14 21 22 23 24 25 26 27 28 31 32 33 34 35 36 16 1.221 1.2209 1.3841 1.4566 1.0186 1.384 1.4568 1.0187 1.3744 1.0155 1.3744 1.0156 1.537 1.528 1.0987 1.5369 1.528 1.0985 1.5235 1.0975 1.0973 1.5235 1.0972 1.0975 1.0953 1.0962 1.0961 1.0962 1.0962 1.0953 1.0946 1.0939 1.095 1.0945 1.0939 1.095 1.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 15 4 4 16 3 3 3 9 9 11 4 4 4 10 10 12 7 7 7 13 13 19 8 8 8 14 14 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 31 31 32 10 10 10 34 34 35 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 7 29 29 8 30 30 15 37 37 16 38 38 9 11 17 11 17 17 10 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 5 16 16 6 15 15 110.2015 106.2461 110.1403 110.2088 106.2516 110.1273 118.8567 118.5617 122.5662 118.8474 118.5764 122.5609 111.3463 108.7939 109.8611 110.4436 107.7776 108.5755 111.3508 108.7877 109.8569 110.443 107.7877 108.5717 113.6279 110.2579 108.9758 108.8475 108.3045 106.5703 113.6264 108.9764 110.2609 108.3049 108.8458 106.5695 112.3822 111.6455 110.3254 108.2556 106.5956 107.3823 110.3264 111.6459 112.3891 107.3808 106.593 108.2509 111.0776 111.7947 109.8913 108.6301 107.9507 107.3483 111.0796 111.7984 109.8932 108.6278 107.9495 107.3438 129.4936 117.9348 112.5664 129.4856 117.9385 112.5702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 29 29 5 5 5 29 29 29 8 8 30 30 6 6 6 30 30 30 3 3 37 37 4 4 38 38 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 10 10 10 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 5 5 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 15 37 15 37 9 11 17 9 11 17 16 38 16 38 10 12 18 10 12 18 1 16 1 16 2 15 2 15 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 6 2 6 121.3404 -60.0472 -119.3602 59.2522 175.2313 -62.8221 55.9093 58.3293 -179.724 -60.9927 121.3212 -60.0649 -119.3879 59.2261 175.2393 -62.816 55.9046 58.3342 -179.7212 -61.0006 -0.0098 179.1318 -178.5636 0.578 0.0033 179.1065 -178.5525 0.5508 -59.9062 62.5951 179.2345 179.108 -58.3907 58.2487 60.6487 -176.8499 -60.2106 65.9109 -55.9532 -175.2773 -171.5956 66.5403 -52.7838 -53.6246 -175.4887 65.1873 -59.9083 179.2325 62.592 179.1112 58.2519 -58.3886 60.6508 -60.2085 -176.849 -175.2811 -55.9578 65.9053 -52.7864 66.5369 -171.6 65.1943 -175.4824 -53.6193 -53.4742 68.0484 -172.8612 -176.7501 -55.2276 63.8628 67.7613 -170.7161 -51.6258 -53.4762 68.0474 -172.8642 67.7593 -170.7171 -51.6287 -176.7537 -55.2301 63.8583 90.0099 -89.2067 -89.2403 91.5431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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= 9870 NPrTT= 49230 LenC2= 8601 LenP2D= 27417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.86D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00238 0.00277 0.00395 0.00395 0.00455 0.00470 0.00713 0.00942 0.01119 0.01392 0.01506 0.01761 0.01916 0.02029 0.02834 0.02840 0.03349 0.03423 0.03722 0.04249 0.04453 0.04598 0.04727 0.04744 0.04804 0.04831 0.05392 0.05419 0.05544 0.05583 0.05604 0.05605 0.05666 0.05666 0.05851 0.06103 0.08655 0.08684 0.12360 0.12454 0.12565 0.13781 0.15017 0.15761 0.15946 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16032 0.16045 0.16255 0.16536 0.17462 0.17555 0.18282 0.21510 0.21973 0.22007 0.23089 0.23157 0.23627 0.24193 0.25000 0.25004 0.26305 0.28792 0.29296 0.29607 0.29883 0.30033 0.30771 0.31395 0.33726 0.33837 0.33960 0.33978 0.33992 0.34014 0.34103 0.34112 0.34128 0.34143 0.34210 0.34241 0.34250 0.34286 0.34295 0.34362 0.34381 0.34826 0.37387 0.37843 0.44553 0.44779 0.45054 0.45113 0.48382 0.48599 0.50150 0.52870 0.85722 0.94976 RFO step: Lambda=-1.21455111D-08. 1 2 0.00076771 0.00000034 0.00000027 0.00000005 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 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 2.39520 2.39520 2.67101 2.81752 1.94539 2.67102 2.81753 1.94539 2.59495 1.95549 2.59495 1.95549 2.92478 2.91049 2.11932 2.92478 2.91049 2.11932 2.92209 2.09250 2.09146 2.92209 2.09146 2.09250 2.08683 2.08658 2.08863 2.08863 2.08658 2.08683 2.09108 2.09126 2.08794 2.09108 2.09126 2.08794 2.94258 1.99066 1.93104 1.98093 1.99066 1.93104 1.98093 2.14662 2.12102 2.01305 2.14662 2.12102 2.01305 1.89109 1.91486 1.93023 1.94894 1.88371 1.89507 1.89109 1.91486 1.93023 1.94894 1.88371 1.89508 2.00474 1.88891 1.87314 1.92342 1.90283 1.86528 2.00475 1.87314 1.88891 1.90283 1.92342 1.86528 1.94230 1.91931 1.92683 1.88481 1.88544 1.90408 1.92683 1.91931 1.94230 1.90408 1.88544 1.88481 1.93986 1.96568 1.93036 1.88345 1.87966 1.86091 1.93986 1.96568 1.93036 1.88345 1.87966 1.86091 2.23248 2.12985 1.92085 2.23248 2.12985 1.92085 2.21643 -0.84563 -1.80825 1.41287 2.97824 -1.17312 0.91690 0.74501 2.87684 -1.31633 2.21640 -0.84566 -1.80829 1.41284 2.97823 -1.17313 0.91689 0.74501 2.87683 -1.31633 0.07165 -3.07150 3.13824 -0.00491 0.07165 -3.07151 3.13824 -0.00492 -1.15531 1.00186 3.00919 3.01701 -1.10900 0.89834 0.93542 3.09259 -1.18326 1.01023 -1.07754 3.10375 3.10719 1.01942 -1.08248 -1.10114 3.09427 0.99238 -1.15532 3.00918 1.00185 3.01700 0.89833 -1.10901 0.93541 -1.18327 3.09258 3.10375 -1.07754 1.01023 -1.08248 1.01942 3.10719 0.99237 3.09427 -1.10114 -0.93964 1.17623 -3.02665 -3.07834 -0.96246 1.11784 1.16277 -3.00455 -0.92424 -0.93964 1.17623 -3.02665 1.16276 -3.00455 -0.92424 -3.07834 -0.96247 1.11784 -3.13349 0.00956 0.00955 -3.13058 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00028 0.00027 0.00026 0.00037 0.00040 0.00038 0.00043 0.00046 0.00045 0.00040 0.00043 0.00041 0.00037 0.00040 0.00038 0.00040 0.00043 0.00041 0.00043 0.00046 0.00045 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00005 0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 0.00006 0.00004 -0.00009 0.00006 0.00004 0.00002 -0.00008 0.00007 0.00002 -0.00008 0.00007 0.00003 -0.00006 -0.00008 0.00003 0.00002 0.00006 0.00003 -0.00006 -0.00009 0.00003 0.00002 0.00006 -0.00001 -0.00004 -0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00006 0.00002 -0.00001 0.00004 0.00005 0.00002 -0.00006 -0.00003 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00059 0.00054 0.00062 0.00057 -0.00029 -0.00027 -0.00029 -0.00033 -0.00031 -0.00033 0.00059 0.00055 0.00062 0.00058 -0.00029 -0.00027 -0.00029 -0.00033 -0.00031 -0.00033 0.00001 0.00001 0.00004 0.00005 0.00000 0.00003 0.00003 0.00006 0.00037 0.00034 0.00032 0.00040 0.00037 0.00035 0.00030 0.00027 0.00025 0.00009 0.00017 0.00014 0.00012 0.00019 0.00016 0.00020 0.00027 0.00024 0.00037 0.00032 0.00034 0.00040 0.00035 0.00037 0.00030 0.00025 0.00027 0.00013 0.00017 0.00009 0.00016 0.00019 0.00011 0.00024 0.00027 0.00019 0.00056 0.00059 0.00058 0.00062 0.00065 0.00063 0.00058 0.00061 0.00060 0.00056 0.00059 0.00058 0.00058 0.00061 0.00060 0.00062 0.00065 0.00063 -0.00012 -0.00015 -0.00013 -0.00016 2.39518 2.39518 2.67107 2.81754 1.94540 2.67107 2.81754 1.94540 2.59498 1.95547 2.59498 1.95547 2.92480 2.91050 2.11931 2.92480 2.91050 2.11931 2.92207 2.09250 2.09146 2.92207 2.09146 2.09250 2.08684 2.08659 2.08861 2.08861 2.08659 2.08684 2.09109 2.09126 2.08794 2.09109 2.09126 2.08794 2.94250 1.99057 1.93110 1.98097 1.99058 1.93109 1.98097 2.14663 2.12093 2.01312 2.14663 2.12093 2.01312 1.89112 1.91481 1.93014 1.94897 1.88373 1.89513 1.89112 1.91481 1.93014 1.94897 1.88373 1.89513 2.00473 1.88887 1.87313 1.92342 1.90288 1.86529 2.00473 1.87313 1.88887 1.90288 1.92342 1.86529 1.94227 1.91925 1.92685 1.88480 1.88548 1.90413 1.92685 1.91925 1.94227 1.90413 1.88548 1.88480 1.93985 1.96568 1.93036 1.88347 1.87965 1.86090 1.93985 1.96568 1.93036 1.88347 1.87965 1.86090 2.23241 2.12993 1.92084 2.23241 2.12993 1.92084 2.21702 -0.84509 -1.80763 1.41345 2.97795 -1.17339 0.91661 0.74468 2.87653 -1.31665 2.21699 -0.84511 -1.80767 1.41342 2.97794 -1.17340 0.91660 0.74468 2.87652 -1.31666 0.07165 -3.07149 3.13828 -0.00486 0.07165 -3.07149 3.13827 -0.00486 -1.15494 1.00220 3.00952 3.01742 -1.10863 0.89869 0.93572 3.09286 -1.18301 1.01033 -1.07737 3.10389 3.10731 1.01961 -1.08232 -1.10094 3.09455 0.99262 -1.15495 3.00951 1.00219 3.01741 0.89868 -1.10864 0.93571 -1.18302 3.09285 3.10388 -1.07738 1.01032 -1.08232 1.01960 3.10730 0.99261 3.09454 -1.10095 -0.93908 1.17682 -3.02607 -3.07772 -0.96182 1.11848 1.16335 -3.00394 -0.92364 -0.93908 1.17682 -3.02607 1.16334 -3.00394 -0.92365 -3.07772 -0.96182 1.11847 -3.13361 0.00941 0.00942 -3.13074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003222 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.731254e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 5 7 29 6 8 30 15 37 16 38 9 11 17 10 12 18 13 19 20 14 21 22 23 24 25 26 27 28 31 32 33 34 35 36 16 1.2675 1.2675 1.4134 1.491 1.0295 1.4134 1.491 1.0295 1.3732 1.0348 1.3732 1.0348 1.5477 1.5402 1.1215 1.5477 1.5402 1.1215 1.5463 1.1073 1.1068 1.5463 1.1068 1.1073 1.1043 1.1042 1.1053 1.1053 1.1042 1.1043 1.1066 1.1066 1.1049 1.1066 1.1066 1.1049 1.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 8 3 3 15 4 4 16 3 3 3 9 9 11 4 4 4 10 10 12 7 7 7 13 13 19 8 8 8 14 14 21 7 7 7 23 23 24 8 8 8 26 26 27 9 9 9 31 31 32 10 10 10 34 34 35 1 1 5 2 2 6 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 7 29 29 8 30 30 15 37 37 16 38 38 9 11 17 11 17 17 10 12 18 12 18 18 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 31 32 33 32 33 33 34 35 36 35 36 36 5 16 16 6 15 15 114.0566 110.6402 113.4992 114.0566 110.6402 113.4991 122.992 121.5254 115.3392 122.992 121.5255 115.3392 108.3515 109.7136 110.5938 111.6661 107.9285 108.5798 108.3514 109.7136 110.5938 111.6662 107.9285 108.5798 114.8634 108.2264 107.3231 110.2038 109.0243 106.8727 114.8634 107.3231 108.2265 109.0242 110.2038 106.8727 111.2857 109.9684 110.399 107.9916 108.0277 109.0958 110.399 109.9684 111.2857 109.0958 108.0277 107.9916 111.1458 112.625 110.6014 107.9135 107.6968 106.6222 111.1458 112.6251 110.6015 107.9135 107.6968 106.6222 127.9119 122.0316 110.0564 127.9119 122.0316 110.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 29 29 5 5 5 29 29 29 8 8 30 30 6 6 6 30 30 30 3 3 37 37 4 4 38 38 3 3 3 11 11 11 17 17 17 3 3 3 9 9 9 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 10 10 10 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 1 1 5 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 15 37 15 37 9 11 17 9 11 17 16 38 16 38 10 12 18 10 12 18 1 16 1 16 2 15 2 15 13 19 20 13 19 20 13 19 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 26 27 28 26 27 28 26 27 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 6 2 126.9921 -48.4512 -103.6051 80.9516 170.6406 -67.2148 52.5345 42.686 164.8306 -75.4201 126.9902 -48.453 -103.6073 80.9495 170.6403 -67.2151 52.5342 42.6859 164.8305 -75.4202 4.1051 -175.9841 179.8079 -0.2813 4.1054 -175.9848 179.8081 -0.2821 -66.1946 57.4022 172.4141 172.8622 -63.541 51.4709 53.5955 177.1923 -67.7958 57.8821 -61.7384 177.8318 178.029 58.4086 -62.0213 -63.0907 177.2889 56.859 -66.1952 172.4136 57.4017 172.8616 51.4704 -63.5415 53.5948 -67.7964 177.1917 177.8316 -61.7386 57.8819 -62.0215 58.4083 178.0288 56.8588 177.2887 -63.0908 -53.8374 67.3932 -173.4141 -176.3757 -55.1451 64.0477 66.6216 -172.1478 -52.955 -53.8376 67.393 -173.4143 66.6214 -172.148 -52.9553 -176.3759 -55.1453 64.0474 -179.536 0.5479 0.547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050604 0.000000 2.831827 4.345776 0.000000 4.345291 2.831347 5.690609 0.000000 2.348241 3.079484 1.384112 4.382346 0.000000 3.079292 2.348062 4.382403 1.383969 3.134391 0.000000 3.882341 5.393228 1.456601 6.167188 2.330207 4.895669 0.000000 5.393201 3.881883 6.167519 1.456751 4.895940 2.330318 6.364991 0.000000 4.950963 6.764682 2.472599 7.683408 3.696329 6.386465 1.536959 7.891070 0.000000 6.764486 4.950339 7.683704 2.472771 6.386680 3.696394 7.891070 1.536938 9.415207 0.000000 3.733893 5.525077 2.427081 5.669348 2.820098 4.410249 1.528044 5.843867 2.517495 7.351294 0.000000 5.525057 3.733236 5.669773 2.427081 4.410556 2.820082 5.843983 1.528012 7.351407 2.517442 5.654323 0.000000 5.713064 7.195419 3.010027 8.508199 4.250859 7.250252 2.561297 8.721442 1.523495 10.223361 3.896671 7.976420 0.000000 7.195166 5.712556 8.508396 3.010159 7.250402 4.250923 8.721348 2.561248 10.223267 1.523484 7.976215 3.896597 11.164355 0.000000 1.220971 2.333938 2.375061 3.685592 1.374392 2.390051 3.396177 4.559928 4.699435 5.988609 3.417335 4.460019 5.384290 6.636563 0.000000 2.333974 1.220873 3.685769 2.374809 2.390011 1.374376 4.559738 3.396044 5.988543 4.699217 4.459924 3.416956 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85919 0.97756 0.83187 1.30390 1.05345 1.04125 0.40352 0.29868 0.27798 1.13248 0.85919 0.97755 0.83181 1.30387 1.05348 1.04132 0.40343 0.29868 0.27796 1.15944 0.83072 0.85117 0.80077 0.83135 1.06537 1.12678 0.06338 0.21269 0.27280 1.15944 0.83072 0.85116 0.80083 0.83139 1.06542 1.12666 0.06335 0.21284 0.27273 1.15914 0.83114 0.83087 0.67734 0.91260 1.10969 1.09288 0.09048 0.33170 0.34138 1.15914 0.83114 0.83086 0.67729 0.91261 1.10976 1.09287 0.09038 0.33176 0.34137 1.17436 0.81410 0.73822 0.52115 0.89985 0.80212 0.90013 0.05851 0.00740 0.12941 1.17436 0.81410 0.73823 0.52114 0.89985 0.80212 0.90014 0.05850 0.00747 0.12936 1.17425 0.81422 0.72628 0.60304 0.85422 0.93063 0.89363 0.07455 0.19417 0.11506 1.17425 0.81422 0.72629 0.60299 0.85424 0.93069 0.89364 0.07455 0.19413 0.11505 1.17422 0.81426 0.72759 0.67288 0.91085 0.93082 0.88413 0.19715 0.23873 0.15451 1.17422 0.81426 0.72758 0.67290 0.91086 0.93078 0.88413 0.19716 0.23878 0.15450 1.17420 0.81436 0.72465 0.68195 0.91608 0.92405 0.88937 0.21253 0.22297 0.15865 1.17420 0.81436 0.72466 0.68194 0.91606 0.92407 0.88939 0.21256 0.22299 0.15865 1.17441 0.81396 0.79614 0.22497 0.92012 0.80777 0.81496 0.13086 0.10647 0.09891 1.17441 0.81396 0.79614 0.22494 0.92015 0.80778 0.81500 0.13083 0.10646 0.09893 0.52486 0.29423 0.52491 0.29410 0.51449 0.25710 0.51724 0.28562 0.51728 0.28554 0.51450 0.25708 0.51664 0.28268 0.50938 0.23806 0.51388 0.27053 0.51383 0.27062 0.50939 0.23803 0.51665 0.28266 0.51285 0.21528 0.51281 0.21534 0.51545 0.27492 0.51661 0.26325 0.51407 0.25409 0.51548 0.27485 0.51662 0.26322 0.51405 0.25413 0.49779 0.20164 0.49776 0.20167 0.0014 -7.4790 -0.0003 7.4790 -82.3110 -112.2114 -98.2616 0.0021 -11.3497 -0.0022 15.2837 -14.6168 -0.6669 0.0021 -11.3497 -0.0022 0.0102 1.6861 0.0009 0.0020 -22.7376 -0.0033 -0.0037 0.8378 -0.0054 -18.2903 -6114.5896 -1055.6891 -556.7947 -0.0029 0.4093 -0.0085 -0.0154 21.9614 0.0010 -1260.8286 -1180.9972 -282.3899 -0.0025 -15.2545 -0.0036 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610803 0.000000 2.928563 4.110499 0.000000 4.110501 2.928564 6.155323 0.000000 2.372981 2.708931 1.413440 4.838341 0.000000 2.708932 2.372982 4.838340 1.413440 3.591696 0.000000 4.114350 4.801088 1.490969 7.061725 2.436989 5.832987 0.000000 4.801096 4.114333 7.061717 1.490970 5.832978 2.436990 7.848195 0.000000 5.152344 6.273631 2.464046 8.485016 3.753736 7.196583 1.547725 9.270397 0.000000 6.273636 5.152337 8.485012 2.464047 7.196579 3.753736 9.270401 1.547726 10.721597 0.000000 4.118916 4.951346 2.478769 6.860475 3.001572 5.702551 1.540165 7.374794 2.554939 8.828554 0.000000 4.951367 4.118873 6.860463 2.478769 5.702535 3.001576 7.374790 1.540164 8.828548 2.554939 6.661992 0.000000 5.903797 6.768089 3.079405 9.148671 4.313377 7.872375 2.607494 10.109161 1.546304 11.502910 3.956750 9.823338 0.000000 6.768086 5.903816 9.148675 3.079412 7.872382 4.313380 10.109172 2.607495 11.502916 1.546304 9.823349 3.956749 12.162323 0.000000 1.267484 2.474838 2.448918 3.764327 1.373186 2.403529 3.568508 4.685893 4.837313 6.100488 3.724253 4.727438 5.506324 6.710476 0.000000 2.474838 1.267484 3.764326 2.448919 2.403529 1.373187 4.685894 3.568497 6.100488 4.837309 4.727437 3.724231 6.710473 5.506334 1.557146 0.000000 4.771068 4.606710 2.158019 7.173663 2.679386 6.065198 1.121497 8.043008 2.172982 9.376268 2.174989 7.536288 2.792382 10.252457 3.966868 4.791767 0.000000 4.606712 4.771051 7.173650 2.158019 6.065186 2.679384 8.043001 1.121496 9.376257 2.172982 7.536286 2.174989 10.252437 2.792379 4.791762 3.966856 8.383232 0.000000 4.918122 6.676775 2.662927 8.592539 4.034811 7.243260 2.166481 9.295203 1.107304 10.793565 2.806825 8.901032 2.190856 11.523775 4.883019 6.295572 3.082367 9.268254 0.000000 6.006243 6.919152 3.404420 9.180095 4.570503 7.942099 2.154169 9.881928 1.106751 11.327420 2.695074 9.289777 2.175238 12.210222 5.657182 6.831675 2.518390 10.025835 1.778319 0.000000 6.919161 6.006223 9.180086 3.404420 7.942089 4.570504 9.881925 2.154169 11.327414 1.106751 9.289776 2.695071 12.210211 2.175237 6.831674 5.657171 10.025839 2.518394 11.360808 11.873515 0.000000 6.676780 4.918113 8.592538 2.662923 7.243257 4.034809 9.295211 2.166482 10.793570 1.107304 8.901044 2.806829 11.523775 2.190856 6.295572 4.883013 9.268269 3.082367 10.977241 11.360820 1.778319 0.000000 3.745320 4.119352 2.732429 5.935481 2.694039 4.877572 2.196919 6.400074 3.521158 7.821434 1.104305 5.622287 4.791078 8.879317 3.202595 3.934353 2.545843 6.641111 3.801794 3.732234 8.268124 7.857864 0.000000 3.897391 5.507683 2.743151 7.049505 3.414437 5.823959 2.180097 7.450178 2.788440 8.959760 1.104172 6.783287 4.274382 9.902978 3.855990 5.039351 3.095924 7.448169 2.586726 3.000948 9.365960 9.164427 1.786600 0.000000 5.209092 5.727748 3.441810 7.719977 3.984619 6.644469 2.186407 8.166536 2.824558 9.580158 1.105257 7.308433 4.228634 10.663623 4.772941 5.649099 2.491998 8.382920 3.214570 2.508012 9.984138 9.590990 1.787887 1.799802 0.000000 5.727768 5.209046 7.719958 3.441810 6.644448 3.984622 8.166525 2.186407 9.580144 2.824560 7.308425 1.105257 10.663605 4.228631 5.649097 4.772916 8.382916 2.491997 9.590970 9.984132 2.508010 3.214579 6.288282 7.339079 7.889856 0.000000 5.507710 3.897350 7.049502 2.743152 5.823951 3.414444 7.450184 2.180096 8.959765 2.788438 6.783296 1.104172 9.902979 4.274383 5.039360 3.855973 7.448181 3.095923 9.164427 9.365971 3.000938 2.586728 5.695431 7.072950 7.339097 1.799802 0.000000 4.119379 3.745263 5.935463 2.732427 4.877548 2.694042 6.400064 2.196918 7.821423 3.521158 5.622282 1.104305 8.879300 4.791078 3.934351 3.202563 6.641105 2.545844 7.857849 8.268121 3.732232 3.801796 4.607860 5.695419 6.288286 1.787887 1.786600 0.000000 3.440284 4.592144 1.029459 6.673575 2.020749 5.360252 2.122924 7.700250 2.591617 9.077915 3.390705 7.648046 2.665956 9.613058 3.024483 4.295864 2.601100 7.796462 2.795456 3.652171 9.841405 9.178729 3.736521 3.619316 4.260198 8.548181 7.831719 6.775211 0.000000 4.592139 3.440308 6.673582 1.029458 5.360261 2.020748 7.700263 2.122924 9.077925 2.591614 7.648063 3.390703 9.613059 2.665963 4.295866 3.024497 7.796480 2.601099 9.178737 9.841419 3.652170 2.795446 6.775233 7.831726 8.548203 4.260197 3.619315 3.736519 7.063845 0.000000 6.350919 6.604773 3.441080 9.200812 4.434519 8.012906 2.840275 10.224874 2.202277 11.551156 4.236298 9.910411 1.106554 12.243689 5.745548 6.755209 2.566274 10.484461 3.115250 2.573266 12.289037 11.466037 4.944925 4.796032 4.393699 10.794771 9.868099 9.021228 3.056471 9.655608 0.000000 5.477046 6.543052 2.870034 8.794867 4.061774 7.495789 2.965059 9.829375 2.220885 11.204322 4.398683 9.710682 1.106648 11.735834 5.154956 6.395944 3.254062 9.922546 2.540363 3.114100 11.964925 11.268885 5.117113 4.614295 4.897379 10.587921 9.847636 8.803073 2.137968 9.161905 1.789535 0.000000 6.821598 7.869190 4.089457 10.210440 5.379931 8.912489 3.551566 11.142991 2.194117 12.557118 4.738059 10.838705 1.104888 13.209868 6.526710 7.781301 3.776919 11.244161 2.565079 2.476175 13.246455 12.601777 5.672325 4.934508 4.868152 11.647326 10.943573 9.868790 3.659303 10.673903 1.785649 1.773412 0.000000 6.604772 6.350942 9.200818 3.441093 8.012917 4.434527 10.224884 2.840277 11.551160 2.202277 9.910421 4.236295 12.243688 1.106554 6.755216 5.745562 10.484480 2.566271 11.466036 12.289046 2.573263 3.115250 9.021244 9.868096 10.794786 4.393690 4.796030 4.944924 9.655610 3.056488 12.422670 11.777155 13.256839 0.000000 6.543040 5.477082 8.794875 2.870041 7.495802 4.061774 9.829391 2.965058 11.204333 2.220885 9.710699 4.398685 11.735839 1.106648 6.395946 5.154974 9.922573 3.254053 11.268891 11.964941 3.114100 2.540365 8.803096 9.847640 10.587946 4.897379 4.614301 5.117113 9.161907 2.137973 11.777161 11.250267 12.791307 1.789535 0.000000 7.869187 6.821614 10.210444 4.089462 8.912495 5.379933 11.143001 3.551567 12.557123 2.194118 10.838715 4.738059 13.209869 1.104888 7.781304 6.526718 11.244180 3.776918 12.601777 13.246465 2.476176 2.565077 9.868806 10.943570 11.647343 4.868151 4.934506 5.672325 10.673901 3.659306 13.256840 12.791303 14.266068 1.785649 1.773412 0.000000 3.237039 2.191387 2.144336 4.808355 1.034801 3.760418 2.757525 5.887894 4.154286 7.136686 3.360169 5.704666 4.580675 7.868228 2.042730 2.408548 2.561427 6.301868 4.658954 4.854116 7.919025 7.024789 2.918859 4.023753 4.171497 6.702858 5.629525 4.983367 2.609444 5.321634 4.446900 4.424850 5.681944 8.149172 7.444450 8.854587 0.000000 2.191387 3.237039 4.808353 2.144337 3.760416 1.034801 5.887906 2.757538 7.136691 4.154292 5.704695 3.360197 7.868214 4.580670 2.408547 2.042729 6.301883 2.561437 7.024793 7.919040 4.854128 4.658957 4.983407 5.629547 6.702893 4.171524 4.023780 2.918893 5.321617 2.609432 8.149155 7.444423 8.854575 4.446900 4.424833 5.681940 4.186026 0.000000 1.4989312 0.1579285 0.1540829 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= 195 196 197 197 197 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 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= 9870 NPrTT= 49230 LenC2= 8275 LenP2D= 25992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -762.146287283790 -761.914601359855 0.231685923934 -762.497898604080 -0.583297244225 -762.599026921654 -0.101128317574 -762.636748886936 -0.037721965282 -762.650083688882 -0.013334801946 -762.650850727340 -0.000767038458 -762.650865628360 -0.000014901020 -762.650803196303 0.000062432057 -762.650801056503 0.000002139800 -762.650803577527 -0.000002521024 -762.650803609072 -0.000000031546 -762.650803622508 -0.000000013436 -762.650803623421 -0.000000000912 -762.650803623607 -0.000000000186 -762.650803623619 -0.000000000012 -762.650803624 16 7.602609223171e+02 -4.113792174317e+03 1.423683013595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.53602995e-04 -2.94248268e+00 -1.13599139e-04 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030484162 0.032752525 0.043378065 -0.030531189 0.032836529 -0.043510933 0.020359052 0.004647579 -0.008334650 -0.020537183 0.004570164 0.008393571 -0.006790597 0.013506605 0.007073745 0.006902867 0.013448941 -0.007018214 0.009548652 -0.012246355 0.022443313 -0.009514953 -0.012133183 -0.022481502 -0.000064457 0.002277947 -0.000608362 0.000081008 0.002340307 0.000650423 -0.000833552 -0.007607638 0.005605959 0.000806915 -0.007684195 -0.005660339 0.003402965 0.000449400 -0.001699823 -0.003461683 0.000458717 0.001667863 -0.023055143 -0.028047126 -0.025484717 0.023115976 -0.028044275 0.025594550 -0.003218936 -0.011854992 -0.009903281 0.003224973 -0.011900181 0.009956668 -0.001580935 0.004018268 0.005542399 -0.002149804 -0.006209532 0.002645852 0.002136156 -0.006279465 -0.002665711 0.001581484 0.004033566 -0.005556665 -0.006272629 0.001344039 -0.001249083 0.001647601 0.005609618 0.001103727 0.002316251 -0.006199722 0.001199462 -0.002295718 -0.006126293 -0.001174025 -0.001654378 0.005614557 -0.001111146 0.006285840 0.001340542 0.001261399 0.014161998 0.008893260 -0.005632218 -0.014118274 0.008884872 0.005572535 -0.001574472 -0.003987451 -0.007112699 0.000826714 0.007234752 -0.002752131 0.006510074 -0.000580700 -0.001189126 0.001593076 -0.004021504 0.007152218 -0.000819820 0.007250716 0.002750919 -0.006479272 -0.000576622 0.001189644 -0.011958035 -0.004017738 -0.006993797 0.011925264 -0.003995932 0.006956108 0.043510933 0.012335404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.696464605994 -762.696480385564 -0.000015779570 -762.696480237326 0.000000148238 -762.696480427762 -0.000000190437 -762.696480460284 -0.000000032521 -762.696480462032 -0.000000001748 -762.696480462158 -0.000000000127 -762.696480462167 -0.000000000008 -762.696480462 8 7.589562267212e+02 -4.028263267478e+03 1.382034608221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742071 -18.742070 -14.053077 -14.053075 -14.024598 -14.024598 -10.004177 -10.004132 -9.939083 -9.939082 -9.901131 -9.901130 -9.894424 -9.894424 -9.881095 -9.881095 -0.969786 -0.943289 -0.910241 -0.899393 -0.775548 -0.774995 -0.706021 -0.699684 -0.659604 -0.658397 -0.591743 -0.575809 -0.563353 -0.535071 -0.529886 -0.525501 -0.505041 -0.487622 -0.455965 -0.450230 -0.441719 -0.392810 -0.390421 -0.382509 -0.381413 -0.380104 -0.377556 -0.375988 -0.373317 -0.346677 -0.335930 -0.334923 -0.330889 -0.324319 -0.318166 -0.307424 -0.305913 -0.302551 -0.302265 -0.291874 -0.291374 -0.250247 -0.239667 -0.229751 -0.199490 -0.190969 -0.182566 -0.072329 0.040618 0.047534 0.057374 0.068868 0.086733 0.090732 0.090838 0.100919 0.101705 0.107748 0.122020 0.124617 0.124925 0.141045 0.143803 0.144653 0.146397 0.151687 0.154984 0.162847 0.169275 0.170387 0.178741 0.184625 0.185812 0.188410 0.194440 0.194469 0.203823 0.205100 0.209565 0.210341 0.225963 0.228987 0.249131 0.249180 0.256272 0.257370 0.268027 0.285182 0.290245 0.291683 0.298438 0.305549 0.315264 0.315406 0.334369 0.341103 0.350949 0.352011 0.360419 0.366890 0.369757 0.378236 0.398842 0.399911 0.424353 0.429369 0.430314 0.439340 0.455986 0.461959 0.470120 0.482985 0.486741 0.489782 0.502158 0.511789 0.542649 0.552555 0.568387 0.580590 0.623273 0.625968 0.664948 0.675542 0.703848 0.732348 0.776295 0.783112 0.785819 0.794430 0.814785 0.824186 0.842754 0.873108 0.882171 0.885221 0.885542 0.918646 0.931499 0.948170 0.958346 0.985499 0.991290 0.994359 1.007446 1.007862 1.029008 1.037933 1.057100 1.059308 1.072370 1.077624 1.079548 1.103106 1.112109 1.133524 1.142937 1.154126 1.166031 1.169964 1.206688 1.222638 1.256614 1.275537 1.362511 1.364890 1.397964 1.424204 1.468463 1.497070 1.651915 1.725473 22.328679 22.485275 22.486856 22.532430 22.596203 22.596765 22.645234 22.647769 22.653364 22.653644 31.441632 31.450188 31.497528 31.515987 41.537264 41.561582 29.117726 29.117621 22.045939 22.046305 22.049190 22.049287 15.959485 15.954828 15.960436 15.960482 15.957892 15.957924 15.957646 15.957652 15.956400 15.956400 2.275272 2.468149 2.192823 2.251986 1.908766 1.763153 1.580950 1.582773 1.384906 1.385120 1.670183 1.422629 1.584616 1.374974 1.491377 1.623624 1.407758 1.485643 1.268947 1.113785 1.474092 1.266492 1.160018 1.340463 1.036830 1.254687 1.119794 2.093643 1.208759 2.304079 1.168718 1.151103 1.274040 1.135003 1.382205 1.219324 1.347347 1.189330 1.214893 1.256845 1.268290 2.183998 1.996820 2.034035 2.153919 1.826269 2.174473 2.191200 2.286940 1.850527 1.407708 1.397634 1.206544 1.460619 1.158828 1.163716 1.226119 1.791211 1.475837 1.018875 0.994494 1.373811 1.456279 1.439712 1.342776 1.286321 1.310288 1.753640 1.255073 1.348914 1.212695 1.242982 1.248596 1.419297 1.090438 1.042834 1.278035 1.169571 1.316409 1.339366 1.190618 1.248046 1.391923 1.362186 1.736170 1.826553 1.780525 1.838162 1.636847 1.600081 1.825849 1.318684 1.817063 1.991062 1.717665 1.775374 1.977508 1.697871 1.641379 1.537088 1.716419 1.730948 2.554301 2.290638 2.088802 1.899355 2.151797 2.338826 2.303307 2.143501 2.624842 2.101414 2.108472 2.047879 2.315355 2.318780 1.863575 2.986339 2.037033 2.142518 2.030477 1.980848 2.281937 2.327184 2.184480 2.627829 2.457053 2.500305 2.657864 2.576638 2.708747 2.786328 2.783654 2.973028 2.891678 2.849023 2.823753 2.958812 2.928176 2.941051 2.854549 2.809608 2.868408 2.998334 2.649281 2.942320 2.901425 2.832316 2.574954 2.648251 2.622889 2.584513 2.632342 2.585117 2.598641 2.908618 2.624205 2.624821 2.764465 2.739721 2.619462 2.664090 2.884577 2.783072 2.831291 2.743787 3.641374 3.616060 3.639605 3.763878 5.091120 5.180668 57.420735 57.414240 57.415926 57.383862 57.405095 57.405186 57.377633 57.375483 57.383783 57.385886 80.092446 80.092056 80.051515 80.050079 105.845594 105.843748 7.589562267212D+02 PT3842.800S 2017-05-24T07:43:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.179864 -0.179779 -0.214479 -0.214541 -0.377209 -0.377180 -0.045255 -0.045259 -0.380050 -0.380051 -0.705145 -0.705178 -0.718812 -0.718870 0.111426 0.111391 0.180909 0.180992 0.228411 0.197145 0.197180 0.228426 0.200683 0.252556 0.215587 0.215543 0.252578 0.200695 0.271873 0.271850 0.209634 0.220147 0.231846 0.209664 0.220168 0.231825 0.300575 0.300568 0.00000 -14.02460 -10.00418 -10.00413 -9.93908 -9.93908 -9.90113 -9.90113 -9.89442 -9.89442 -9.88110 -9.88109 -0.96979 -0.94329 -0.91024 -0.89939 -0.77555 -0.77500 -0.70602 -0.69968 -0.65960 -0.65840 -0.59174 -0.57581 -0.56335 -0.53507 -0.52989 -0.52550 -0.50504 -0.48762 -0.45597 -0.45023 -0.44172 -0.39281 -0.39042 -0.38251 -0.38141 -0.38010 -0.37756 -0.37599 -0.37332 -0.34668 -0.33593 -0.33492 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 N 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85918 0.97497 0.85170 1.30610 1.03652 1.03176 0.45264 0.38791 0.21721 1.13253 0.85918 0.97497 0.85170 1.30610 1.03652 1.03176 0.45264 0.38791 0.21721 1.15940 0.83092 0.83934 0.78832 0.82084 0.97246 1.22137 0.05424 0.15449 0.43321 1.15940 0.83092 0.83934 0.78832 0.82084 0.97245 1.22138 0.05424 0.15448 0.43323 1.15916 0.83116 0.82720 0.71367 0.90499 1.18603 0.99982 0.07777 0.47802 0.19292 1.15916 0.83116 0.82720 0.71367 0.90499 1.18603 0.99982 0.07777 0.47802 0.19292 1.17443 0.81415 0.73707 0.54163 0.84938 0.82129 0.89551 0.03334 0.02336 0.12662 1.17443 0.81415 0.73707 0.54163 0.84938 0.82128 0.89552 0.03333 0.02335 0.12663 1.17429 0.81424 0.72479 0.62222 0.85802 0.88402 0.91721 0.09436 0.11356 0.18420 1.17429 0.81424 0.72479 0.62222 0.85802 0.88403 0.91721 0.09436 0.11357 0.18419 1.17425 0.81431 0.72720 0.68005 0.91773 0.86617 0.92612 0.21063 0.13719 0.22429 1.17425 0.81431 0.72720 0.68005 0.91774 0.86617 0.92612 0.21063 0.13719 0.22428 1.17425 0.81438 0.72371 0.69285 0.90979 0.88141 0.91253 0.21804 0.15990 0.21169 1.17425 0.81438 0.72371 0.69285 0.90978 0.88141 0.91253 0.21804 0.15991 0.21169 1.17454 0.81417 0.79428 0.25894 0.88238 0.74156 0.86584 0.09140 0.17530 0.05744 1.17454 0.81417 0.79428 0.25894 0.88238 0.74155 0.86584 0.09139 0.17530 0.05744 0.51448 0.30321 0.51448 0.30321 0.51048 0.26684 0.51274 0.28914 0.51274 0.28914 0.51048 0.26684 0.51011 0.26491 0.50748 0.26053 0.50986 0.28586 0.50986 0.28587 0.50748 0.26053 0.51011 0.26491 0.50120 0.21410 0.50120 0.21410 0.50994 0.27554 0.51293 0.28289 0.51000 0.26171 0.50994 0.27554 0.51293 0.28289 0.51000 0.26171 0.47808 0.18610 0.47808 0.18610 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 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250526 -0.250525 -0.274584 -0.274584 -0.370735 -0.370737 -0.016772 -0.016770 -0.386917 -0.386919 -0.677938 -0.677938 -0.698549 -0.698548 0.144159 0.144161 0.182308 0.182308 0.222678 0.198119 0.198120 0.222678 0.224987 0.231992 0.204271 0.204270 0.231992 0.224987 0.284698 0.284697 0.214521 0.204180 0.228289 0.214521 0.204180 0.228289 0.335818 0.335817 0.00000 9.30986415e-06 -7.77413674e-03 1.73778669e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0198 0.0000 0.0198 -66.9508 -94.9303 -110.2953 0.0002 -10.9689 0.0004 23.7747 -4.2048 -19.5698 0.0002 -10.9689 0.0004 -0.0032 118.6061 -0.0045 -0.0019 34.7269 -0.0008 -0.0024 36.5376 -0.0009 2.4133 -7782.2661 -804.0082 -445.8740 0.0108 36.5726 0.0121 -0.0061 26.2424 -0.0060 -1515.8848 -1513.1477 -203.9019 0.0002 21.2363 0.0053 0 -762.6964805 5.777E-9 8.533E-6 17.675877,-3.126184,-14.549693,0.0001181,-8.1551072,0.0002964 C01 [X(C10H22N4O2)] 0.0000093 -0.0077741 0.0000017 @ 0.000008830 -0.000002842 -0.000012899 -0.000008877 -0.000003654 0.000012958 0.000001694 0.000001152 0.000012020 -0.000001819 0.000000737 -0.000011716 -0.000016762 -0.000012800 -0.000019870 0.000016906 -0.000013123 0.000019740 0.000016641 -0.000011050 -0.000013517 -0.000016579 -0.000010933 0.000013377 0.000009613 0.000007986 -0.000004506 -0.000009635 0.000007968 0.000004652 -0.000006076 -0.000011396 0.000000055 0.000006039 -0.000011501 -0.000000046 -0.000005245 -0.000005877 0.000006113 0.000005259 -0.000005825 -0.000006166 -0.000023037 0.000017026 0.000020413 0.000022901 0.000019826 -0.000020500 -0.000004445 0.000006771 0.000005112 0.000004412 0.000006796 -0.000005109 -0.000004540 0.000000834 0.000000287 0.000001211 -0.000002158 0.000003599 -0.000001224 -0.000002181 -0.000003646 0.000004552 0.000000838 -0.000000280 0.000001659 0.000003261 0.000000626 0.000000473 0.000006092 0.000003076 -0.000001076 0.000003872 0.000002990 0.000001097 0.000003871 -0.000002996 -0.000000479 0.000006080 -0.000003078 -0.000001652 0.000003278 -0.000000641 0.000006242 0.000006396 0.000010179 -0.000006080 0.000006528 -0.000010273 -0.000001332 -0.000000174 0.000000291 0.000002511 0.000001603 0.000004891 0.000000480 0.000000128 -0.000000284 0.000001362 -0.000000182 -0.000000305 -0.000002458 0.000001609 -0.000004879 -0.000000494 0.000000110 0.000000293 0.000005992 -0.000009478 0.000005617 -0.000006063 -0.000009589 -0.000005577 208.1325999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000056702 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23772.inp" -scrdir="/scratch/" chk=000056702-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 000056702 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000033 0.000010 0.046729 0.014586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.929733e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.5759529710 204 472 204 63 63 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610803 0.000000 2.928563 4.110499 0.000000 4.110501 2.928564 6.155322 0.000000 2.372981 2.708931 1.413440 4.838340 0.000000 2.708933 2.372982 4.838340 1.413440 3.591697 0.000000 4.114350 4.801087 1.490969 7.061724 2.436989 5.832986 0.000000 4.801096 4.114332 7.061716 1.490969 5.832978 2.436989 7.848194 0.000000 5.152344 6.273631 2.464046 8.485016 3.753736 7.196583 1.547726 9.270397 0.000000 6.273636 5.152336 8.485012 2.464047 7.196579 3.753736 9.270400 1.547726 10.721597 0.000000 4.118916 4.951347 2.478769 6.860475 3.001573 5.702552 1.540165 7.374795 2.554939 8.828555 0.000000 4.951368 4.118873 6.860462 2.478769 5.702535 3.001576 7.374790 1.540165 8.828548 2.554939 6.661992 0.000000 5.903796 6.768089 3.079405 9.148670 4.313376 7.872375 2.607494 10.109160 1.546303 11.502910 3.956749 9.823337 0.000000 6.768087 5.903816 9.148675 3.079413 7.872382 4.313380 10.109172 2.607495 11.502917 1.546304 9.823350 3.956750 12.162323 0.000000 1.267484 2.474838 2.448918 3.764327 1.373186 2.403530 3.568508 4.685893 4.837313 6.100488 3.724254 4.727438 5.506323 6.710477 0.000000 2.474838 1.267484 3.764325 2.448919 2.403529 1.373187 4.685893 3.568497 6.100488 4.837309 4.727437 3.724231 6.710473 5.506334 1.557145 0.000000 4.771068 4.606710 2.158019 7.173663 2.679386 6.065199 1.121496 8.043008 2.172982 9.376269 2.174989 7.536288 2.792382 10.252457 3.966868 4.791767 0.000000 4.606713 4.771051 7.173650 2.158019 6.065186 2.679385 8.043001 1.121497 9.376258 2.172983 7.536287 2.174989 10.252437 2.792379 4.791762 3.966856 8.383232 0.000000 4.918121 6.676775 2.662927 8.592539 4.034811 7.243260 2.166481 9.295203 1.107304 10.793565 2.806824 8.901032 2.190855 11.523775 4.883019 6.295571 3.082366 9.268254 0.000000 6.006243 6.919152 3.404420 9.180095 4.570503 7.942100 2.154170 9.881928 1.106751 11.327421 2.695074 9.289777 2.175237 12.210223 5.657182 6.831675 2.518390 10.025836 1.778318 0.000000 6.919161 6.006223 9.180086 3.404420 7.942089 4.570504 9.881925 2.154170 11.327414 1.106751 9.289776 2.695071 12.210211 2.175237 6.831674 5.657171 10.025839 2.518394 11.360808 11.873515 0.000000 6.676780 4.918113 8.592537 2.662923 7.243257 4.034809 9.295210 2.166481 10.793570 1.107304 8.901044 2.806829 11.523774 2.190857 6.295572 4.883013 9.268269 3.082367 10.977240 11.360819 1.778319 0.000000 3.745320 4.119352 2.732428 5.935481 2.694039 4.877572 2.196918 6.400074 3.521158 7.821434 1.104305 5.622286 4.791077 8.879318 3.202594 3.934352 2.545843 6.641111 3.801793 3.732234 8.268124 7.857864 0.000000 3.897392 5.507683 2.743151 7.049504 3.414437 5.823959 2.180097 7.450178 2.788441 8.959760 1.104171 6.783286 4.274382 9.902978 3.855989 5.039351 3.095924 7.448169 2.586726 3.000949 9.365959 9.164427 1.786599 0.000000 5.209092 5.727748 3.441810 7.719976 3.984620 6.644470 2.186407 8.166536 2.824559 9.580158 1.105256 7.308433 4.228634 10.663623 4.772941 5.649099 2.491998 8.382921 3.214570 2.508012 9.984138 9.590990 1.787887 1.799802 0.000000 5.727769 5.209046 7.719958 3.441809 6.644448 3.984621 8.166525 2.186407 9.580144 2.824560 7.308426 1.105256 10.663605 4.228631 5.649097 4.772916 8.382916 2.491997 9.590970 9.984133 2.508010 3.214578 6.288283 7.339078 7.889856 0.000000 5.507712 3.897351 7.049501 2.743152 5.823951 3.414444 7.450184 2.180096 8.959765 2.788438 6.783297 1.104173 9.902979 4.274383 5.039360 3.855974 7.448181 3.095924 9.164427 9.365972 3.000939 2.586728 5.695431 7.072950 7.339097 1.799802 0.000000 4.119380 3.745263 5.935463 2.732427 4.877548 2.694042 6.400064 2.196918 7.821423 3.521158 5.622283 1.104305 8.879300 4.791078 3.934351 3.202563 6.641106 2.545845 7.857849 8.268121 3.732232 3.801795 4.607860 5.695419 6.288286 1.787887 1.786601 0.000000 3.440284 4.592144 1.029459 6.673575 2.020749 5.360252 2.122925 7.700250 2.591617 9.077915 3.390705 7.648046 2.665956 9.613058 3.024483 4.295863 2.601100 7.796462 2.795456 3.652172 9.841405 9.178729 3.736521 3.619317 4.260199 8.548181 7.831719 6.775211 0.000000 4.592140 3.440309 6.673582 1.029459 5.360262 2.020748 7.700263 2.122923 9.077925 2.591613 7.648064 3.390703 9.613059 2.665963 4.295867 3.024497 7.796481 2.601099 9.178738 9.841419 3.652170 2.795445 6.775234 7.831726 8.548203 4.260196 3.619315 3.736519 7.063845 0.000000 6.350919 6.604773 3.441080 9.200812 4.434519 8.012907 2.840275 10.224873 2.202277 11.551156 4.236298 9.910411 1.106554 12.243689 5.745548 6.755209 2.566273 10.484461 3.115249 2.573265 12.289037 11.466036 4.944924 4.796032 4.393699 10.794771 9.868099 9.021228 3.056471 9.655609 0.000000 5.477045 6.543052 2.870035 8.794867 4.061774 7.495789 2.965059 9.829374 2.220884 11.204322 4.398683 9.710682 1.106648 11.735834 5.154957 6.395944 3.254062 9.922547 2.540363 3.114100 11.964925 11.268885 5.117112 4.614296 4.897380 10.587922 9.847637 8.803073 2.137968 9.161905 1.789535 0.000000 6.821597 7.869190 4.089458 10.210440 5.379931 8.912489 3.551567 11.142991 2.194117 12.557118 4.738059 10.838704 1.104888 13.209868 6.526710 7.781301 3.776918 11.244161 2.565079 2.476175 13.246454 12.601776 5.672325 4.934508 4.868152 11.647326 10.943573 9.868790 3.659303 10.673903 1.785649 1.773412 0.000000 6.604772 6.350942 9.200818 3.441094 8.012917 4.434527 10.224883 2.840277 11.551160 2.202277 9.910422 4.236296 12.243688 1.106554 6.755216 5.745563 10.484480 2.566270 11.466036 12.289046 2.573262 3.115251 9.021244 9.868095 10.794786 4.393689 4.796030 4.944924 9.655611 3.056488 12.422670 11.777155 13.256839 0.000000 6.543040 5.477082 8.794875 2.870041 7.495803 4.061774 9.829391 2.965058 11.204333 2.220885 9.710700 4.398685 11.735839 1.106648 6.395946 5.154975 9.922573 3.254053 11.268891 11.964942 3.114100 2.540366 8.803097 9.847640 10.587946 4.897378 4.614301 5.117113 9.161908 2.137973 11.777161 11.250268 12.791307 1.789535 0.000000 7.869187 6.821614 10.210444 4.089462 8.912495 5.379932 11.143001 3.551568 12.557124 2.194118 10.838716 4.738059 13.209868 1.104888 7.781304 6.526718 11.244180 3.776918 12.601777 13.246466 2.476176 2.565078 9.868806 10.943570 11.647343 4.868151 4.934506 5.672325 10.673901 3.659306 13.256840 12.791303 14.266068 1.785649 1.773412 0.000000 3.237039 2.191387 2.144335 4.808355 1.034802 3.760418 2.757524 5.887894 4.154286 7.136686 3.360170 5.704667 4.580675 7.868229 2.042730 2.408549 2.561427 6.301869 4.658954 4.854116 7.919025 7.024789 2.918859 4.023752 4.171497 6.702858 5.629525 4.983367 2.609443 5.321635 4.446900 4.424850 5.681944 8.149173 7.444450 8.854587 0.000000 2.191387 3.237039 4.808353 2.144337 3.760416 1.034802 5.887906 2.757538 7.136691 4.154292 5.704696 3.360197 7.868214 4.580671 2.408548 2.042729 6.301883 2.561437 7.024793 7.919040 4.854128 4.658957 4.983407 5.629547 6.702893 4.171524 4.023781 2.918894 5.321617 2.609433 8.149155 7.444424 8.854574 4.446900 4.424833 5.681940 4.186027 0.000000 C10H22N4O2 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 0 208.1325999999999 AuxInfo=1/0/N:13,14,11,12,9,10,7,8,15,16,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,15.1,16.1/rA:38O1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s7;s8;s7;s8;s9;s10;s1s5;s2s6s15;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s3;s4;s13;s13;s13;s14;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4989310 0.1579285 0.1540829 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= 9870 NPrTT= 49230 LenC2= 8275 LenP2D= 25992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -762.225275184970 -762.357303967823 -0.132028782853 -762.511185532966 -0.153881565143 -761.639551764524 0.871633768442 -762.627124922567 -0.987573158043 -762.683433807990 -0.056308885423 -762.696069970101 -0.012636162111 -762.696584606985 -0.000514636884 -762.696593652650 -0.000009045665 -762.696485544361 0.000108108289 -762.696485144174 0.000000400187 -762.696485716800 -0.000000572626 -762.696485777834 -0.000000061034 -762.696485799237 -0.000000021403 -762.696485800623 -0.000000001386 -762.696485800641 -0.000000000018 -762.696485800648 -0.000000000008 -762.696485801 17 7.589562021502e+02 -4.028263233820e+03 1.382034592898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943111. 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= 20910 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= 8.88D-15 1.00D-09 XBig12= 2.10D+02 6.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 5.75D+01 1.50D+00. 114 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 3.78D-01 6.12D-02. 114 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.23D-04 1.21D-03. 54 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 8.08D-09 1.18D-05. 5 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 6.25D-13 8.95D-08. 1 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 2.42D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.62D-15 Solved reduced A of dimension 516 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.836 0.000 119.328 8.393 0.001 126.585 270.012 0.001 177.428 30.080 0.003 267.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.800S 2017-05-24T07:52:31.000+02:00 -18.74207 -18.74207 -14.05308 -14.05308 -14.02460 -14.02460 -10.00418 -10.00413 -9.93908 -9.93908 -9.90113 -9.90113 -9.89442 -9.89442 -9.88110 -9.88110 -0.96978 -0.94329 -0.91024 -0.89939 -0.77555 -0.77500 -0.70602 -0.69968 -0.65960 -0.65840 -0.59174 -0.57581 -0.56335 -0.53507 -0.52989 -0.52550 -0.50504 -0.48762 -0.45597 -0.45023 -0.44172 -0.39281 -0.39042 -0.38251 -0.38141 -0.38010 -0.37756 -0.37599 -0.37332 -0.34668 -0.33593 -0.33492 -0.33089 -0.32432 -0.31817 -0.30742 -0.30591 -0.30255 -0.30227 -0.29187 -0.29137 -0.25025 -0.23967 -0.22975 -0.19949 -0.19097 -0.18257 -0.07233 0.04062 0.04753 0.05737 0.06887 0.08673 0.09073 0.09084 0.10092 0.10170 0.10775 0.12202 0.12462 0.12492 0.14104 0.14380 0.14465 0.14640 0.15169 0.15498 0.16285 0.16927 0.17039 0.17874 0.18462 0.18581 0.18841 0.19444 0.19447 0.20382 0.20510 0.20956 0.21034 0.22596 0.22899 0.24913 0.24918 0.25627 0.25737 0.26802 0.28518 0.29024 0.29168 0.29844 0.30555 0.31526 0.31540 0.33437 0.34110 0.35095 0.35201 0.36042 0.36688 0.36976 0.37823 0.39884 0.39991 0.42435 0.42937 0.43031 0.43934 0.45599 0.46195 0.47012 0.48298 0.48674 0.48978 0.50216 0.51179 0.54264 0.55255 0.56839 0.58059 0.62328 0.62597 0.66495 0.67554 0.70385 0.73235 0.77629 0.78311 0.78581 0.79443 0.81479 0.82419 0.84275 0.87311 0.88217 0.88522 0.88554 0.91864 0.93150 0.94817 0.95835 0.98549 0.99129 0.99436 1.00744 1.00786 1.02901 1.03793 1.05710 1.05931 1.07237 1.07762 1.07955 1.10311 1.11211 1.13352 1.14294 1.15412 1.16603 1.16996 1.20669 1.22264 1.25661 1.27554 1.36251 1.36489 1.39796 1.42420 1.46846 1.49707 1.65191 1.72547 22.32868 22.48527 22.48685 22.53243 22.59620 22.59676 22.64523 22.64777 22.65336 22.65364 31.44163 31.45019 31.49753 31.51599 41.53727 41.56158 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 N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250521 -0.250520 -0.274577 -0.274577 -0.370724 -0.370726 -0.016804 -0.016803 -0.386893 -0.386894 -0.677949 -0.677949 -0.698548 -0.698547 0.144146 0.144147 0.182314 0.182314 0.222675 0.198117 0.198117 0.222675 0.224990 0.231994 0.204273 0.204273 0.231994 0.224990 0.284700 0.284699 0.214522 0.204179 0.228288 0.214521 0.204179 0.228288 0.335817 0.335817 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 O O N N N N C C C C C C C C C C -0.250521 -0.250520 0.010123 0.010122 -0.034906 -0.034909 0.165510 0.165511 0.033899 0.033898 -0.016691 -0.016691 -0.051559 -0.051558 0.144146 0.144147 0.00000 1.09859729e-05 7.80527262e-03 3.78777985e-07 2.07836150e+02 3.89261728e-04 1.19327561e+02 8.39344103e+00 6.41272718e-04 1.26584886e+02 -6.7685 -3.7336 0.0005 0.0006 0.0007 10.2463 18.8690 23.9812 25.1377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7496 23.9593 24.2630 32.3578 56.1352 67.2025 86.1415 88.7959 91.2628 162.1673 175.0198 199.2721 201.8498 208.2069 217.9924 229.1302 235.9167 285.6364 296.7686 334.1142 335.0607 388.4697 394.3575 457.7561 460.8246 464.8102 466.9449 493.2498 525.6621 610.1749 657.7332 729.5791 734.4079 758.1240 765.2179 777.3930 807.4028 825.5800 832.0998 908.0668 911.7813 922.9548 964.4296 964.8859 1005.2894 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2.1684 2.1072 3.2662 2.1285 2.3008 1.2456 1.2535 1.2308 1.2292 1.3836 1.3878 1.4848 1.4786 1.2110 1.2108 1.2180 1.2169 1.2495 1.1946 1.0694 1.0695 1.0595 1.0604 1.0610 1.0613 1.0548 1.0551 1.0795 1.0750 1.7339 1.6160 7.2750 9.5401 1.0815 1.0816 1.0366 1.0365 1.0372 1.0374 1.0587 1.0585 1.1002 1.1002 1.1007 1.1007 1.0990 1.0990 1.0992 1.0991 1.1004 1.1004 1.0763 1.0754 1.0751 1.0750 0.0006 0.0014 0.0013 0.0030 0.0079 0.0139 0.0107 0.0160 0.0082 0.0381 0.0433 0.0575 0.0289 0.0327 0.0384 0.0444 0.0852 0.1484 0.2045 0.3062 0.1967 0.2275 0.2309 0.3383 0.4575 0.2949 0.2498 1.2239 0.5323 0.4790 0.6304 0.3574 0.3490 0.6120 0.4450 1.1818 1.4443 0.7445 0.8663 1.2007 1.1109 2.5522 0.6561 0.6590 0.9509 0.8369 1.9881 2.0483 2.1947 1.5292 1.4709 2.3301 1.8291 1.7380 1.6961 2.6634 1.8566 2.0329 1.1745 1.1827 1.2154 1.2143 1.4609 1.4655 1.5892 1.5836 1.3690 1.3696 1.3938 1.3927 1.5106 1.4556 1.3334 1.3336 1.3406 1.3418 1.3649 1.3654 1.3623 1.3632 1.4101 1.4070 2.3382 2.2059 11.5719 15.3299 5.1532 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