Gaussian 09 GINC-KIMIK2030 CBGUSER 000205559 EM64L-G09RevD.01 15-Nov-2017 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 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2147.inp" -scrdir="/scratch/" chk=000205559.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 000205559 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 14 15 15 16 16 17 17 18 13 14 10 13 5 6 10 7 19 20 8 21 22 8 23 24 25 26 10 11 13 27 12 28 29 14 15 16 17 30 18 31 18 32 33 1.3994 1.3965 1.2227 1.2031 1.4961 1.4897 1.3829 1.536 1.1106 1.112 1.5402 1.114 1.1098 1.5402 1.1049 1.1034 1.1058 1.1027 1.5396 1.5399 1.5121 1.1246 1.4935 1.1191 1.1101 1.4045 1.3996 1.3984 1.3989 1.0898 1.3966 1.0885 1.4004 1.089 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 10 10 10 11 11 13 2 2 4 9 9 9 12 12 28 11 11 14 1 1 3 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 13 27 13 27 27 4 9 9 12 28 29 28 29 29 14 15 15 3 9 9 12 16 16 17 30 30 18 31 31 18 32 32 17 33 33 120.7096 111.7969 119.733 126.7653 105.5205 109.1427 110.1116 112.7335 112.2718 107.0495 105.8202 110.8405 109.3148 110.9059 111.4961 108.4565 106.6319 110.7191 111.2259 110.6089 111.2488 106.4672 106.9349 110.377 111.3037 110.4857 111.2841 106.5031 108.1874 111.8934 109.476 111.7132 108.3588 107.1406 120.6051 121.3004 117.8554 111.19 109.6163 109.4392 110.0391 111.864 104.4734 119.1514 123.0824 117.7525 113.9464 117.9163 127.9883 121.9076 114.9439 123.135 120.236 119.8267 119.9368 117.7725 120.1711 122.0543 120.6462 119.6414 119.7124 120.457 119.5886 119.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 11 11 13 13 27 27 10 10 10 13 13 13 27 27 27 10 10 11 11 27 27 9 9 28 28 29 29 11 11 15 15 11 11 14 14 1 1 12 12 12 12 30 30 14 14 31 31 15 15 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 9 12 16 7 19 20 7 19 20 8 21 22 8 21 22 2 9 2 9 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 2 4 2 4 2 4 12 28 29 12 28 29 12 28 29 1 3 1 3 1 3 14 15 14 15 14 15 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -177.1593 6.9217 13.4718 -167.8222 -10.1799 -131.5755 111.191 -176.2926 62.3118 -54.9216 -1.0115 -121.3236 119.1799 163.9088 43.5967 -75.8998 -5.8973 179.6485 -169.7453 15.8005 17.198 -103.1831 138.6505 136.234 15.8529 -102.3135 -102.7603 136.8587 18.6922 11.841 -108.3814 133.5777 132.1104 11.888 -106.1529 -106.9145 132.8631 14.8222 -18.1093 102.0436 -139.8583 102.3426 -137.5046 -19.4064 -139.5472 -19.3944 98.7038 -18.5479 155.8657 104.9366 -80.6498 -136.4419 37.9716 170.8222 48.93 -65.0961 47.229 -74.6632 171.3106 -70.5712 167.5366 53.5105 -158.749 25.9848 -37.2755 147.4583 81.253 -94.0132 -30.1608 151.2131 91.4852 -87.1408 -152.8557 28.5183 -0.3619 -178.9607 178.3372 -0.2616 178.7214 -1.0186 0.0772 -179.6627 -178.3423 1.1489 0.3459 179.8371 0.0085 -179.8777 179.7482 -0.1381 -0.2471 179.7141 -179.7281 0.2331 0.0791 -179.882 179.9653 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8517 LenP2D= 28032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.90D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00398 0.00602 0.00723 0.00950 0.01149 0.01511 0.01807 0.01986 0.02023 0.02092 0.02097 0.02099 0.02108 0.02115 0.02122 0.02415 0.02879 0.03069 0.03620 0.03951 0.04505 0.04779 0.04884 0.05129 0.05488 0.05512 0.05861 0.05957 0.06078 0.06265 0.06530 0.06789 0.06826 0.08093 0.08298 0.08905 0.09068 0.09762 0.09930 0.11268 0.15469 0.15977 0.16000 0.16002 0.16025 0.19743 0.20835 0.21697 0.21996 0.22084 0.22767 0.23392 0.24469 0.24715 0.25078 0.26497 0.26514 0.27156 0.27623 0.27741 0.28422 0.29984 0.30856 0.31254 0.31653 0.31862 0.32286 0.32365 0.32431 0.32550 0.32584 0.32673 0.32938 0.33111 0.33303 0.33369 0.33686 0.34821 0.34859 0.34950 0.35038 0.39945 0.41795 0.42266 0.44739 0.44836 0.45753 0.45947 0.47221 0.49620 0.80168 1.01609 RFO step: Lambda=-2.76457058D-06. 1 2 3 0.00185894 0.00000293 0.00000000 0.00000625 0.00000600 0.00000600 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 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 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 2.67427 2.70251 2.40659 2.34807 2.81637 2.81631 2.59184 2.91956 2.08435 2.09179 2.92580 2.08268 2.09697 2.93000 2.08979 2.08355 2.08837 2.08404 2.92809 2.92772 2.91150 2.09888 2.85791 2.09221 2.08540 2.67105 2.67217 2.65794 2.67101 2.07203 2.66814 2.06730 2.67534 2.06926 2.06920 2.12028 1.95739 2.09554 2.22567 1.80648 1.92079 1.91101 1.99238 1.95678 1.87534 1.80361 1.93563 1.92838 1.95330 1.93520 1.90630 1.80410 1.92345 1.95615 1.92313 1.97060 1.88603 1.80903 1.91102 1.95696 1.92007 1.97717 1.88845 1.91866 1.93351 1.91476 1.94770 1.90234 1.84525 2.13175 2.10324 2.04768 1.93402 1.88428 1.90656 1.94710 1.94074 1.84824 2.06882 2.16261 2.05154 2.05476 2.03162 2.19634 2.11087 2.02753 2.14400 2.11025 2.07735 2.09557 2.06959 2.08467 2.12891 2.09545 2.09274 2.09499 2.09553 2.08855 2.09911 -3.13602 0.03614 0.31916 -2.86402 -0.21618 -2.35227 1.87328 3.02058 0.88450 -1.17314 -0.19296 -2.28871 1.87805 2.84475 0.74900 -1.36743 -0.03909 3.13696 -3.06948 0.10658 0.53477 -1.52012 2.66197 2.62246 0.56757 -1.53353 -1.52307 2.70522 0.60412 0.52189 -1.52639 2.66056 2.60552 0.55724 -1.53900 -1.54438 2.69053 0.59429 -0.66021 1.38173 -2.78543 1.39490 -2.84634 -0.73031 -2.77768 -0.73573 1.38030 -0.42245 2.68527 1.73833 -1.43713 -2.51417 0.59355 3.03972 0.90265 -1.09948 0.88723 -1.24984 3.03122 -1.14422 3.00190 0.99977 -2.78103 0.39394 -0.63700 2.53797 1.42892 -1.67929 -0.58354 2.58141 1.51652 -1.60172 -2.70759 0.45736 -0.01569 -3.11285 3.10405 0.00688 3.11182 -0.02411 -0.00664 3.14062 -3.10212 0.03421 -0.00299 3.13335 0.00270 -3.13891 3.13856 -0.00304 -0.00127 3.13982 -3.13746 0.00363 0.00138 -3.13970 -3.14019 0.00191 0.00016 0.00015 0.00037 0.00059 -0.00009 -0.00010 -0.00007 -0.00001 0.00002 -0.00001 0.00006 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00004 0.00002 0.00018 0.00005 -0.00020 -0.00010 0.00012 -0.00006 -0.00002 -0.00002 0.00003 0.00006 0.00006 -0.00003 0.00008 -0.00004 -0.00014 0.00000 0.00001 -0.00003 0.00003 -0.00010 0.00006 -0.00004 0.00000 0.00003 -0.00006 0.00007 0.00000 -0.00002 0.00002 0.00004 -0.00009 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00008 -0.00009 0.00002 -0.00008 0.00008 -0.00001 0.00007 -0.00005 0.00000 0.00013 -0.00018 0.00003 0.00002 -0.00004 0.00003 -0.00014 -0.00018 0.00033 0.00004 -0.00007 -0.00001 0.00003 -0.00004 0.00006 -0.00007 0.00009 -0.00002 0.00010 -0.00001 -0.00010 0.00002 0.00009 -0.00010 0.00009 -0.00007 -0.00003 0.00010 -0.00006 -0.00005 -0.00005 0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00012 0.00004 0.00000 0.00000 -0.00004 0.00005 0.00003 -0.00004 0.00005 0.00003 -0.00004 0.00006 0.00000 -0.00006 0.00005 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00012 0.00002 -0.00001 0.00007 -0.00003 -0.00006 0.00007 -0.00003 -0.00006 0.00010 0.00003 -0.00002 0.00007 0.00000 -0.00005 0.00006 -0.00002 -0.00006 -0.00013 -0.00004 -0.00004 -0.00006 0.00002 0.00003 -0.00005 0.00004 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00003 0.00000 -0.00006 -0.00007 -0.00009 0.00007 0.00006 0.00003 0.00004 0.00003 0.00001 -0.00010 0.00007 -0.00005 0.00013 -0.00007 0.00011 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00025 0.00090 0.00102 0.00035 -0.00032 -0.00049 -0.00040 -0.00004 0.00011 -0.00005 0.00033 0.00026 -0.00015 0.00014 -0.00023 0.00010 -0.00027 0.00008 -0.00055 0.00018 0.00055 0.00009 0.00027 -0.00014 -0.00009 -0.00015 0.00012 0.00006 0.00001 -0.00004 0.00013 -0.00009 -0.00015 -0.00002 -0.00001 -0.00034 0.00030 0.00048 -0.00054 -0.00045 -0.00022 0.00046 -0.00022 0.00045 -0.00001 -0.00031 -0.00003 0.00048 -0.00063 0.00060 -0.00010 -0.00038 0.00023 -0.00014 0.00076 -0.00080 0.00033 -0.00049 0.00053 -0.00016 0.00036 -0.00058 0.00036 0.00086 -0.00080 0.00117 -0.00038 -0.00043 -0.00044 -0.00031 -0.00090 0.00117 -0.00038 -0.00026 0.00019 0.00033 -0.00031 0.00046 0.00027 0.00000 -0.00026 0.00042 0.00001 -0.00063 0.00005 -0.00007 0.00003 0.00029 -0.00020 -0.00009 0.00016 -0.00009 -0.00007 -0.00006 0.00006 0.00001 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0.00232 0.00191 -0.00242 -0.00201 -0.00161 -0.00206 -0.00165 -0.00125 -0.00175 -0.00133 -0.00094 0.00075 0.00028 0.00035 -0.00012 0.00005 -0.00042 -0.00066 -0.00058 -0.00075 0.00007 0.00015 -0.00002 -0.00065 -0.00058 -0.00075 0.00175 0.00151 0.00105 0.00080 0.00223 0.00199 -0.00041 -0.00039 -0.00062 -0.00059 -0.00020 -0.00017 -0.00002 -0.00013 -0.00004 -0.00015 0.00012 -0.00011 0.00015 -0.00008 -0.00004 0.00002 0.00006 0.00013 -0.00006 -0.00004 0.00016 0.00018 0.00003 -0.00007 -0.00003 -0.00014 -0.00003 0.00007 -0.00005 0.00005 0.00014 0.00052 0.00073 0.00065 -0.00023 -0.00021 -0.00031 0.00006 0.00003 -0.00005 0.00021 0.00009 -0.00009 -0.00014 -0.00012 -0.00001 -0.00015 0.00005 0.00034 0.00011 -0.00028 -0.00031 0.00032 -0.00021 -0.00007 -0.00004 0.00004 0.00004 0.00011 -0.00004 0.00014 -0.00006 -0.00023 0.00000 0.00002 -0.00033 -0.00012 -0.00018 0.00036 -0.00054 -0.00022 0.00052 -0.00069 0.00080 0.00015 -0.00056 0.00009 0.00074 -0.00105 0.00034 0.00041 -0.00079 0.00066 -0.00036 0.00095 -0.00106 0.00060 -0.00108 0.00098 -0.00038 0.00082 -0.00087 0.00056 0.00048 -0.00122 0.00092 -0.00024 0.00045 -0.00036 -0.00059 -0.00089 0.00150 -0.00019 -0.00051 -0.00006 0.00031 -0.00035 0.00083 -0.00017 0.00031 -0.00013 0.00017 0.00003 -0.00032 0.00009 0.00016 -0.00024 0.00034 -0.00032 -0.00003 0.00035 -0.00021 -0.00014 -0.00019 0.00024 -0.00004 -0.00013 0.00014 -0.00002 -0.00298 0.00065 0.00021 0.00047 -0.00056 0.00069 0.00033 -0.00120 0.00005 -0.00031 -0.00191 -0.00039 -0.00147 -0.00125 0.00026 -0.00081 0.00079 0.00005 0.00008 -0.00066 0.00284 0.00186 0.00088 0.00185 0.00087 -0.00011 0.00215 0.00117 0.00019 0.00356 0.00273 0.00161 0.00282 0.00199 0.00087 0.00284 0.00201 0.00089 -0.00397 -0.00303 -0.00232 -0.00319 -0.00225 -0.00153 -0.00246 -0.00152 -0.00081 0.00108 0.00181 0.00025 0.00099 -0.00035 0.00038 -0.00044 -0.00036 -0.00104 0.00096 0.00103 0.00035 0.00126 0.00133 0.00065 -0.00075 0.00320 -0.00119 0.00277 -0.00099 0.00296 -0.00015 -0.00071 -0.00072 -0.00128 0.00030 -0.00026 -0.00044 -0.00073 0.00009 -0.00020 0.00064 0.00053 0.00009 -0.00003 -0.00010 -0.00005 0.00018 0.00022 0.00003 0.00010 0.00015 0.00022 -0.00005 -0.00006 -0.00010 -0.00011 -0.00005 -0.00004 -0.00012 -0.00011 2.67441 2.70303 2.40733 2.34872 2.81615 2.81610 2.59153 2.91963 2.08438 2.09174 2.92601 2.08277 2.09688 2.92986 2.08967 2.08354 2.08822 2.08409 2.92844 2.92783 2.91122 2.09857 2.85822 2.09200 2.08533 2.67101 2.67220 2.65799 2.67112 2.07199 2.66829 2.06724 2.67511 2.06927 2.06923 2.11995 1.95727 2.09536 2.22603 1.80594 1.92057 1.91153 1.99169 1.95758 1.87549 1.80305 1.93573 1.92912 1.95225 1.93554 1.90671 1.80330 1.92411 1.95579 1.92408 1.96954 1.88663 1.80794 1.91200 1.95658 1.92090 1.97630 1.88901 1.91914 1.93228 1.91568 1.94746 1.90280 1.84489 2.13116 2.10235 2.04918 1.93382 1.88377 1.90650 1.94741 1.94039 1.84907 2.06865 2.16292 2.05141 2.05493 2.03166 2.19603 2.11096 2.02769 2.14375 2.11059 2.07704 2.09554 2.06994 2.08447 2.12877 2.09525 2.09298 2.09495 2.09540 2.08869 2.09909 -3.13900 0.03679 0.31936 -2.86356 -0.21674 -2.35158 1.87361 3.01939 0.88455 -1.17344 -0.19487 -2.28911 1.87658 2.84350 0.74926 -1.36824 -0.03830 3.13701 -3.06940 0.10591 0.53762 -1.51826 2.66285 2.62432 0.56844 -1.53364 -1.52092 2.70639 0.60431 0.52545 -1.52366 2.66217 2.60833 0.55922 -1.53813 -1.54153 2.69254 0.59519 -0.66418 1.37870 -2.78774 1.39171 -2.84859 -0.73185 -2.78014 -0.73726 1.37949 -0.42138 2.68708 1.73858 -1.43615 -2.51452 0.59394 3.03928 0.90229 -1.10052 0.88819 -1.24880 3.03158 -1.14296 3.00323 1.00043 -2.78179 0.39714 -0.63819 2.54074 1.42793 -1.67633 -0.58369 2.58070 1.51580 -1.60300 -2.70729 0.45709 -0.01613 -3.11358 3.10414 0.00668 3.11246 -0.02358 -0.00655 3.14060 -3.10222 0.03416 -0.00281 3.13357 0.00273 -3.13881 3.13871 -0.00283 -0.00131 3.13976 -3.13756 0.00352 0.00133 -3.13974 -3.14032 0.00180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000588 0.000082 0.009570 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.039709e-06 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 14 15 15 16 16 17 17 18 13 14 10 13 5 6 10 7 19 20 8 21 22 8 23 24 25 26 10 11 13 27 12 28 29 14 15 16 17 30 18 31 18 32 33 1.4152 1.4301 1.2735 1.2425 1.4904 1.4903 1.3715 1.545 1.103 1.1069 1.5483 1.1021 1.1097 1.5505 1.1059 1.1026 1.1051 1.1028 1.5495 1.5493 1.5407 1.1107 1.5123 1.1072 1.1035 1.4135 1.4141 1.4065 1.4134 1.0965 1.4119 1.094 1.4157 1.095 1.095 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 8 8 23 6 6 6 7 7 25 10 10 10 11 11 13 2 2 4 9 9 9 12 12 28 11 11 14 1 1 3 1 1 12 12 12 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 14 6 10 10 7 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 11 13 27 13 27 27 4 9 9 12 28 29 28 29 29 14 15 15 3 9 9 12 16 16 17 30 30 18 31 31 18 32 32 17 33 33 121.4832 112.1501 120.0657 127.5217 103.5039 110.0531 109.4929 114.1549 112.1154 107.4493 103.3391 110.9035 110.4882 111.9158 110.879 109.2232 103.3671 110.2053 112.0791 110.187 112.9073 108.0614 103.6495 109.4936 112.1254 110.0122 113.2837 108.2003 109.9311 110.7817 109.7078 111.5951 108.9963 105.7248 122.14 120.5066 117.3237 110.8109 107.961 109.2376 111.5609 111.1965 105.8961 118.5345 123.9083 117.5444 117.7292 116.4033 125.8413 120.9441 116.1686 122.8419 120.9084 119.0235 120.0673 118.5787 119.443 121.9776 120.0604 119.9053 120.0343 120.0651 119.6649 120.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 14 14 13 13 6 6 6 10 10 10 5 5 5 10 10 10 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 11 11 13 13 27 27 10 10 10 13 13 13 27 27 27 10 10 11 11 27 27 9 9 28 28 29 29 11 11 15 15 11 11 14 14 1 1 12 12 12 12 30 30 14 14 31 31 15 15 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 14 14 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 9 12 16 7 19 20 7 19 20 8 21 22 8 21 22 2 9 2 9 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 2 4 2 4 2 4 12 28 29 12 28 29 12 28 29 1 3 1 3 1 3 14 15 14 15 14 15 1 16 1 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -179.6808 2.0708 18.2863 -164.0965 -12.3864 -134.7751 107.3313 173.0667 50.678 -67.2157 -11.0556 -131.1336 107.6042 162.9924 42.9144 -78.3478 -2.2396 179.7348 -175.8681 6.1063 30.6403 -87.0963 152.5194 150.256 32.5194 -87.8649 -87.2657 154.9978 34.6135 29.9021 -87.4556 152.4388 149.2851 31.9274 -88.1782 -88.4862 154.1561 34.0505 -37.8275 79.1675 -159.5932 79.9219 -163.0831 -41.8438 -159.1492 -42.1543 79.0851 -24.2049 153.8547 99.5988 -82.3417 -144.0514 34.0082 174.163 51.718 -62.9954 50.8346 -71.6104 173.6762 -65.5588 171.9963 57.2828 -159.3416 22.5711 -36.4975 145.4152 81.8709 -96.2164 -33.4342 147.9038 86.8904 -91.7717 -155.1333 26.2046 -0.8989 -178.3534 177.8488 0.3942 178.2939 -1.3811 -0.3804 179.9445 -177.7386 1.9601 -0.1711 179.5276 0.1548 -179.8461 179.8265 -0.1744 -0.0725 179.8984 -179.7632 0.2077 0.0793 -179.8915 -179.9198 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 230.15469999999988 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0.10471 0.02080 0.23954 1.17438 0.81414 0.75531 0.52368 0.93259 0.92117 0.76737 0.12467 -0.03011 0.23236 0.51150 0.24423 0.51031 0.24871 0.50673 0.21539 0.51598 0.27088 0.51585 0.25416 0.51432 0.25210 0.51464 0.24651 0.51543 0.25326 0.49990 0.21862 0.49751 0.22117 0.50815 0.24877 0.51842 0.23583 0.51310 0.21977 0.51869 0.24842 0.51797 0.24576 -0.5994 1.0567 -3.8889 4.0742 -81.8323 -109.9258 -108.2940 3.8830 4.3518 -0.7460 18.1851 -9.9084 -8.2766 3.8830 4.3518 -0.7460 -2.6283 7.3240 31.7604 27.5389 -10.1721 -12.3752 -5.9924 -7.9665 -5.3760 2.3309 -5414.2281 -928.6230 -403.9115 -43.7524 -135.3242 -15.9153 -51.1863 -34.0023 -49.0503 -1101.7275 -1124.9294 -243.1464 -27.8000 -14.9221 0.1900 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496016 0.000000 2.276609 3.692485 0.000000 4.614591 2.315470 3.221877 0.000000 5.981946 2.804066 4.352075 1.490361 0.000000 4.680084 3.720877 3.274103 1.490327 2.473284 0.000000 6.823836 4.275130 5.102224 2.383998 1.544967 2.436006 0.000000 6.036579 4.640503 4.285544 2.383886 2.428693 1.548265 1.550490 0.000000 2.513083 2.454823 2.481849 2.496599 3.887875 2.999885 4.848906 4.458966 0.000000 3.812983 1.273515 2.891310 1.371542 2.480011 2.567510 3.694428 3.712806 1.549481 0.000000 2.873132 2.798354 3.679101 3.757827 4.976983 4.461566 6.097261 5.909505 1.549284 2.537291 0.000000 2.474245 4.267676 4.152816 4.984383 6.323426 5.379803 7.319008 6.900285 2.520386 3.880037 1.512338 0.000000 1.415164 3.365689 1.242544 3.243655 4.581156 3.424295 5.444746 4.742219 1.540700 2.543364 2.555597 2.921382 0.000000 1.430107 4.900972 3.590030 5.289892 6.699267 5.433731 7.587778 6.914122 2.852064 4.331311 2.515408 1.413460 2.482294 0.000000 3.742349 5.343064 5.560953 6.175066 7.473213 6.566436 8.453121 8.101664 3.806037 5.075847 2.583161 1.414050 4.327805 2.417841 0.000000 2.407841 6.302364 4.672569 6.625359 8.058016 6.618215 8.870711 8.082819 4.225131 5.725364 3.834436 2.476394 3.709645 1.406524 2.831087 0.000000 4.222590 6.654797 6.328442 7.359112 8.720427 7.585689 9.631183 9.131609 4.922725 6.312295 3.871928 2.459808 5.141062 2.794028 1.413440 2.449619 0.000000 3.704530 7.061562 5.958004 7.552101 8.976697 7.607996 9.816924 9.123053 5.090532 6.583939 4.359444 2.848973 4.893093 2.423180 2.450876 1.411921 1.415727 0.000000 6.501100 2.678197 5.116105 2.136608 1.102992 3.301627 2.235656 3.386688 4.206993 2.730463 5.009218 6.451887 5.152333 7.040332 7.472994 8.428242 8.798048 9.219244 0.000000 6.076888 2.910340 4.232683 2.132476 1.106927 3.117157 2.213565 2.926202 4.263932 2.832844 5.336282 6.674939 4.676147 6.938762 7.900533 8.294484 9.124858 9.297559 1.781600 0.000000 3.922382 4.038830 2.470858 2.146575 3.288696 1.102106 3.372302 2.210324 2.826093 2.827599 4.366645 5.057067 2.763489 4.838306 6.319991 5.931291 7.203350 7.035950 4.181549 3.675704 0.000000 4.974025 4.197254 4.014782 2.147119 3.132187 1.109667 2.932059 2.202976 3.191964 3.028746 4.493732 5.306538 3.881055 5.481694 6.335017 6.598157 7.329232 7.444407 3.717495 3.982115 1.803142 0.000000 7.322661 4.679003 5.835309 2.863577 2.188624 2.841265 1.105870 2.193253 5.175095 4.101814 6.305893 7.519567 5.993441 7.922418 8.529092 9.190395 9.725466 10.022011 2.446359 3.090377 3.903159 2.919978 0.000000 7.691865 5.005187 5.803987 3.330954 2.209787 3.413227 1.102565 2.224970 5.817163 4.581574 7.061630 8.312854 6.295487 8.541410 9.477307 9.827769 10.662588 10.819758 2.791395 2.452941 4.229938 3.982627 1.787357 0.000000 6.030884 4.910077 4.023797 2.857552 2.824197 2.181822 2.190450 1.105118 4.790206 4.054753 6.288218 7.236818 4.749946 7.086189 8.527313 8.223612 9.508549 9.373544 3.898090 2.902591 2.396684 3.074440 3.091174 2.470935 0.000000 6.685735 5.634403 5.075070 3.331312 3.410600 2.213488 2.229808 1.102824 5.210967 4.641010 6.657682 7.536961 5.489704 7.510659 8.674327 8.589126 9.635434 9.597091 4.258284 3.981680 2.768256 2.434920 2.478815 2.739173 1.788529 0.000000 2.910731 3.280595 2.998660 2.643210 4.107023 2.663953 4.759734 4.209854 1.110681 2.189797 2.180397 2.804666 2.129533 3.092075 3.917669 4.312392 4.939881 5.101597 4.464789 4.691984 2.532366 2.506149 4.924150 5.806753 4.707755 4.763103 0.000000 3.217752 2.469846 3.817654 4.039238 5.059671 4.989067 6.361605 6.317224 2.164245 2.679789 1.107151 2.177979 2.872278 3.032228 3.137798 4.316170 4.385669 4.860196 5.022476 5.224927 4.903368 5.208286 6.674105 7.228642 6.580144 7.181257 3.078188 0.000000 3.908171 2.931644 4.573328 3.895038 4.988380 4.662416 6.070055 6.071232 2.178243 2.790721 1.103544 2.170677 3.500707 3.407216 2.749577 4.618517 4.144170 4.904939 4.816835 5.508655 4.800431 4.505853 6.096386 7.063171 6.611387 6.763998 2.485692 1.764334 0.000000 4.635950 5.341378 6.225453 6.341699 7.526612 6.868542 8.542757 8.371475 4.182695 5.230683 2.805527 2.169392 4.996471 3.413396 1.096470 3.927556 2.180139 3.444791 7.367522 8.016410 6.790300 6.568148 8.516772 9.566862 8.888748 8.952371 4.290351 3.278404 2.556773 0.000000 2.596413 6.923137 4.719135 7.070021 8.497113 6.924503 9.230903 8.306299 4.814576 6.277942 4.680213 3.453845 3.983222 2.165129 3.924595 1.093967 3.453863 2.196880 8.981427 8.658895 6.103830 6.984792 9.630124 10.141116 8.330913 8.774445 4.889740 5.107430 5.545916 5.021026 0.000000 5.317476 7.513960 7.412547 8.285235 9.616819 8.529811 10.524741 10.077756 5.897854 7.234812 4.757054 3.448085 6.214914 3.889030 2.177187 3.441458 1.095006 2.180633 9.619449 10.062353 8.203148 8.199181 10.548530 11.570360 10.507187 10.552212 5.870310 5.235486 4.857050 2.508727 4.363470 0.000000 4.578922 8.145429 6.843776 8.587017 10.025655 8.564048 10.824172 10.062886 6.144617 7.651562 5.454207 3.943944 5.847028 3.417713 3.444404 2.173205 2.183134 1.094975 10.295147 10.337819 7.939766 8.380863 11.029724 11.825449 10.288102 10.489064 6.110404 5.932046 5.984477 4.351362 2.533315 2.515750 0.000000 1.0889718 0.2116614 0.1970592 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8519 LenP2D= 27995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.39D-04 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= 207 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.494923794190 -821.326252960286 0.168670833904 -821.741203692348 -0.414950732062 -821.794112730403 -0.052909038055 -821.860056353719 -0.065943623316 -821.867105731625 -0.007049377906 -821.867662408245 -0.000556676620 -821.867748148292 -0.000085740046 -821.867769465426 -0.000021317135 -821.867766067767 0.000003397660 -821.867765497666 0.000000570100 -821.867766459043 -0.000000961377 -821.867766489609 -0.000000030566 -821.867766517443 -0.000000027834 -821.867766520910 -0.000000003467 -821.867766520991 -0.000000000081 -821.867766521004 -0.000000000013 -821.867766521023 -0.000000000019 -821.867766521 18 8.186449159218e+02 -4.508098655761e+03 1.572237482251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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. -2.35835771e-01 4.15723335e-01 -1.52999874e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003150392 -0.001116459 0.002276169 0.000616291 0.046802008 0.053001134 -0.054682035 -0.039810118 0.021106584 -0.006208537 -0.010020079 0.000475874 0.006495908 0.006657623 0.006474025 0.011312949 -0.002427369 -0.002982499 -0.008438715 0.005177079 -0.002575356 -0.003257804 -0.009720918 -0.002340165 0.001190696 0.008128149 -0.009840771 -0.014033269 -0.037347312 -0.048270638 -0.002732160 0.011339130 0.008905250 -0.001359326 0.000455438 -0.001868316 0.031782177 0.019468298 -0.014377369 0.009521153 -0.000909253 -0.003499579 0.001382238 0.004466476 -0.000745769 0.000513911 -0.001048158 0.000513996 0.008993916 0.008098861 -0.002021371 0.010983348 -0.005667624 -0.002075987 0.000093100 -0.003577219 0.001893356 0.002170881 0.000672612 -0.003081865 -0.002961474 0.006636117 -0.002310409 -0.000726264 -0.001128657 -0.000303995 0.001531724 0.000658342 -0.000040653 0.000168566 0.000608004 0.000434740 0.001679858 0.001142882 0.000545178 0.000182302 -0.000474293 -0.000579848 -0.000484308 -0.002045075 0.008417464 -0.002659033 -0.003154861 -0.006364866 0.001159090 -0.003885758 0.000815085 -0.001421164 0.004083492 -0.000227696 -0.000815742 -0.003259635 0.000352978 0.003501046 0.002437937 -0.000981183 0.003350286 -0.001239659 -0.000723497 0.054682035 0.013224026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.882683455544 -821.883057708396 -0.000374252852 -821.883056553275 0.000001155121 -821.883059085737 -0.000002532462 -821.883060538600 -0.000001452863 -821.883133807466 -0.000073268866 -821.883134043285 -0.000000235819 -821.883133952861 0.000000090424 -821.883134085797 -0.000000132936 -821.883134093986 -0.000000008189 -821.883134094433 -0.000000000448 -821.883134094450 -0.000000000017 -821.883134094427 0.000000000023 -821.883134094 13 8.179288748829e+02 -4.488786059377e+03 1.562997876453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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. (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 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31 H 1S 2S 32 H 1S 2S 33 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13237 0.85927 0.95164 0.89533 0.99670 1.20408 1.22703 0.15086 0.38488 0.44246 1.13252 0.85919 0.97106 0.86863 1.30960 1.03530 1.03135 0.45591 0.32333 0.28996 1.13254 0.85911 0.97917 0.85572 1.18552 1.17010 1.01808 0.32591 0.31663 0.34380 1.15924 0.83099 0.82645 0.68865 0.95999 1.06691 1.04187 0.07867 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0.75416 0.52411 0.91431 0.91640 0.77646 0.10407 0.02514 0.23783 1.17442 0.81417 0.75524 0.53602 0.92135 0.91186 0.77031 0.12912 -0.02314 0.22721 0.51238 0.23460 0.51190 0.24703 0.51332 0.21960 0.51469 0.26677 0.51418 0.26539 0.51330 0.25301 0.51298 0.25069 0.51364 0.25701 0.50782 0.21034 0.50169 0.21385 0.51040 0.24878 0.51525 0.24338 0.51045 0.22678 0.51538 0.25331 0.51511 0.24980 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.244633 -0.276868 -0.186585 -0.139485 -0.348514 -0.377169 -0.453312 -0.453516 -0.333311 0.229415 -0.570248 0.390553 0.174955 0.152353 -0.421156 -0.362070 -0.241042 -0.216552 0.253019 0.241075 0.267080 0.218546 0.220424 0.233691 0.236335 0.229355 0.281843 0.284464 0.240815 0.241371 0.262775 0.231304 0.235086 0.00000 -1.31892311e-01 4.27112647e-01 -1.89394431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3352 1.0856 -4.8139 4.9462 -80.7012 -109.9158 -110.0806 3.5694 5.0057 -0.5632 19.5313 -9.6833 -9.8481 3.5694 5.0057 -0.5632 3.7869 9.5094 18.1721 29.5174 -9.9648 -23.2769 -1.7123 -6.8614 -12.2100 1.1777 -5345.5369 -912.8185 -492.6023 -44.9391 -141.5157 -14.7602 -29.9028 -0.5673 -32.6064 -1097.4390 -1127.4313 -256.9493 -26.5139 -7.5501 8.5804 0 -821.8831341 6.423E-9 1.759E-4 14.5210733,-7.1992743,-7.321799,2.6537334,3.7216215,-0.4187479 C01 [X(C14H15N1O3)] -0.1318923 0.4271126 -1.8939443 @ 0.000045730 -0.000123288 -0.000013043 -0.000005296 0.000219589 0.000302626 -0.000472654 -0.000419814 -0.000024137 -0.000128326 0.000017716 0.000014716 0.000038550 -0.000287530 0.000243348 0.000093598 0.000394736 -0.000160958 0.000168807 0.000357336 -0.000463722 -0.000089469 -0.000389787 0.000520712 0.000234148 -0.000015603 -0.000219158 -0.000238043 -0.000466520 -0.000401791 -0.000027430 0.000086356 0.000146490 0.000116932 0.000089403 -0.000031096 0.000227837 0.000715974 0.000233298 -0.000055028 -0.000011003 -0.000019666 0.000004404 -0.000088751 0.000000124 0.000001350 0.000076310 -0.000031133 0.000085788 -0.000061803 -0.000034640 0.000068951 0.000113760 -0.000030073 -0.000031229 0.000021104 -0.000068284 0.000018659 0.000055910 0.000023957 -0.000055471 -0.000094292 0.000026520 -0.000006924 -0.000026956 0.000012972 -0.000030875 -0.000001538 0.000049123 0.000041628 -0.000112711 0.000040711 -0.000019653 0.000007717 -0.000061116 -0.000014837 0.000086345 -0.000043546 0.000029236 -0.000015234 0.000097361 -0.000039371 -0.000101345 -0.000043141 0.000027290 -0.000048630 -0.000057687 -0.000016402 -0.000023369 0.000009622 -0.000008662 0.000038450 -0.000011429 0.000017875 -0.000016332 0.000002880 0.000018889 0.000023801 -0.000009840 230.15469999999988 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000205559 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2883.inp" -scrdir="/scratch/" chk=000205559-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 000205559 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000772 0.000188 0.058258 0.018613 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.162207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.9761542730 210 492 210 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 33 33 33 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496016 0.000000 2.276609 3.692485 0.000000 4.614591 2.315470 3.221878 0.000000 5.981946 2.804066 4.352074 1.490361 0.000000 4.680084 3.720878 3.274102 1.490328 2.473284 0.000000 6.823836 4.275131 5.102224 2.383998 1.544967 2.436006 0.000000 6.036579 4.640503 4.285544 2.383886 2.428693 1.548265 1.550489 0.000000 2.513083 2.454824 2.481850 2.496599 3.887876 2.999886 4.848906 4.458967 0.000000 3.812982 1.273515 2.891309 1.371542 2.480011 2.567510 3.694428 3.712806 1.549481 0.000000 2.873131 2.798355 3.679101 3.757827 4.976984 4.461567 6.097261 5.909505 1.549284 2.537292 0.000000 2.474245 4.267676 4.152816 4.984383 6.323426 5.379803 7.319008 6.900285 2.520386 3.880036 1.512338 0.000000 1.415164 3.365690 1.242544 3.243655 4.581156 3.424295 5.444747 4.742220 1.540700 2.543364 2.555596 2.921382 0.000000 1.430107 4.900973 3.590031 5.289893 6.699267 5.433731 7.587779 6.914122 2.852064 4.331311 2.515407 1.413460 2.482294 0.000000 3.742349 5.343065 5.560953 6.175067 7.473214 6.566436 8.453122 8.101665 3.806037 5.075848 2.583161 1.414051 4.327805 2.417841 0.000000 2.407842 6.302364 4.672569 6.625359 8.058016 6.618215 8.870711 8.082819 4.225131 5.725364 3.834435 2.476394 3.709645 1.406524 2.831087 0.000000 4.222590 6.654797 6.328442 7.359112 8.720427 7.585689 9.631183 9.131608 4.922724 6.312294 3.871928 2.459808 5.141062 2.794027 1.413439 2.449619 0.000000 3.704530 7.061563 5.958004 7.552101 8.976697 7.607996 9.816925 9.123054 5.090531 6.583939 4.359444 2.848973 4.893093 2.423180 2.450876 1.411922 1.415727 0.000000 6.501100 2.678197 5.116106 2.136608 1.102992 3.301627 2.235656 3.386688 4.206993 2.730463 5.009219 6.451887 5.152333 7.040332 7.472994 8.428242 8.798048 9.219244 0.000000 6.076887 2.910339 4.232683 2.132475 1.106926 3.117157 2.213565 2.926202 4.263932 2.832844 5.336282 6.674938 4.676146 6.938762 7.900533 8.294484 9.124857 9.297558 1.781600 0.000000 3.922382 4.038830 2.470858 2.146575 3.288696 1.102105 3.372302 2.210325 2.826093 2.827599 4.366645 5.057067 2.763488 4.838306 6.319991 5.931291 7.203349 7.035950 4.181548 3.675703 0.000000 4.974025 4.197254 4.014781 2.147120 3.132188 1.109667 2.932060 2.202976 3.191965 3.028746 4.493732 5.306538 3.881055 5.481694 6.335017 6.598157 7.329231 7.444406 3.717495 3.982115 1.803142 0.000000 7.322661 4.679002 5.835309 2.863577 2.188623 2.841265 1.105869 2.193252 5.175095 4.101815 6.305893 7.519567 5.993441 7.922418 8.529092 9.190395 9.725465 10.022011 2.446359 3.090377 3.903158 2.919979 0.000000 7.691865 5.005187 5.803987 3.330955 2.209787 3.413227 1.102565 2.224970 5.817164 4.581575 7.061631 8.312854 6.295487 8.541411 9.477308 9.827769 10.662588 10.819758 2.791395 2.452941 4.229938 3.982628 1.787357 0.000000 6.030884 4.910077 4.023796 2.857552 2.824197 2.181822 2.190451 1.105118 4.790206 4.054753 6.288218 7.236818 4.749946 7.086189 8.527313 8.223611 9.508548 9.373544 3.898090 2.902591 2.396684 3.074440 3.091174 2.470936 0.000000 6.685735 5.634403 5.075070 3.331312 3.410600 2.213487 2.229808 1.102824 5.210967 4.641010 6.657682 7.536961 5.489704 7.510659 8.674327 8.589126 9.635433 9.597091 4.258284 3.981680 2.768256 2.434920 2.478815 2.739174 1.788529 0.000000 2.910731 3.280595 2.998660 2.643211 4.107023 2.663954 4.759734 4.209854 1.110681 2.189797 2.180397 2.804666 2.129533 3.092075 3.917669 4.312392 4.939880 5.101597 4.464789 4.691983 2.532366 2.506149 4.924150 5.806753 4.707755 4.763103 0.000000 3.217751 2.469846 3.817654 4.039237 5.059671 4.989067 6.361605 6.317224 2.164244 2.679788 1.107152 2.177978 2.872278 3.032228 3.137798 4.316170 4.385669 4.860196 5.022476 5.224926 4.903368 5.208286 6.674104 7.228642 6.580144 7.181257 3.078187 0.000000 3.908171 2.931645 4.573328 3.895038 4.988380 4.662417 6.070055 6.071232 2.178242 2.790721 1.103544 2.170676 3.500707 3.407216 2.749577 4.618517 4.144170 4.904939 4.816835 5.508655 4.800431 4.505852 6.096386 7.063172 6.611387 6.763997 2.485692 1.764334 0.000000 4.635950 5.341378 6.225453 6.341699 7.526612 6.868542 8.542757 8.371475 4.182694 5.230683 2.805526 2.169391 4.996471 3.413396 1.096470 3.927556 2.180139 3.444791 7.367522 8.016409 6.790300 6.568147 8.516772 9.566862 8.888747 8.952371 4.290350 3.278404 2.556773 0.000000 2.596413 6.923137 4.719135 7.070021 8.497113 6.924503 9.230903 8.306299 4.814576 6.277941 4.680212 3.453844 3.983222 2.165129 3.924594 1.093967 3.453862 2.196880 8.981427 8.658894 6.103830 6.984792 9.630123 10.141116 8.330913 8.774445 4.889740 5.107430 5.545916 5.021025 0.000000 5.317476 7.513960 7.412547 8.285235 9.616819 8.529812 10.524741 10.077756 5.897853 7.234812 4.757054 3.448086 6.214914 3.889030 2.177187 3.441458 1.095006 2.180633 9.619449 10.062353 8.203148 8.199181 10.548530 11.570361 10.507187 10.552212 5.870310 5.235486 4.857050 2.508727 4.363469 0.000000 4.578922 8.145430 6.843776 8.587017 10.025655 8.564049 10.824172 10.062887 6.144617 7.651562 5.454206 3.943945 5.847028 3.417713 3.444404 2.173206 2.183134 1.094975 10.295147 10.337819 7.939767 8.380864 11.029724 11.825449 10.288102 10.489064 6.110405 5.932046 5.984477 4.351361 2.533316 2.515749 0.000000 C14H15NO3 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 0 230.15469999999988 AuxInfo=1/0/N:17,18,7,8,15,16,5,6,11,12,9,14,10,13,4,2,3,1/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,10.3,12.3,13.3,14.3,16.1,17.1/rA:33OO1O1NCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;;s2s4s9;s9;s11;s1s3s9;s1s12;s12;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0889717 0.2116613 0.1970592 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= 9591 NPrTT= 49251 LenC2= 8519 LenP2D= 27995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.39D-04 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.509014426147 -821.217913116911 0.291101309236 -821.731353540747 -0.513440423836 -821.792410420769 -0.061056880022 -821.873825621990 -0.081415201221 -821.881458123744 -0.007632501754 -821.882657391330 -0.001199267586 -821.882880258075 -0.000222866745 -821.882910977479 -0.000030719404 -821.883115660147 -0.000204682668 -821.883114365640 0.000001294507 -821.883116213434 -0.000001847794 -821.883116167303 0.000000046130 -821.883116256367 -0.000000089064 -821.883116261503 -0.000000005136 -821.883116261589 -0.000000000085 -821.883116261630 -0.000000000041 -821.883116261624 0.000000000006 -821.883116262 18 8.179290291062e+02 -4.488786332026e+03 1.562998032385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139772. 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 3.45D+02 7.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.04D+02 1.98D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 4.25D-01 6.91D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.89D-04 1.07D-03. 65 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 3.99D-08 1.64D-05. 7 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 4.10D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.13D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 471 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.066 -5.239 149.289 -15.242 2.147 108.739 360.143 -17.297 304.913 -40.630 6.924 202.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2245.900S 2017-11-15T20:47:22.000+01:00 -18.82377 -18.77298 -18.73083 -14.03462 -10.04600 -10.00030 -9.97694 -9.94607 -9.94343 -9.93383 -9.93098 -9.91939 -9.91907 -9.91900 -9.91855 -9.91608 -9.91247 -9.91066 -1.02378 -0.95704 -0.94530 -0.86434 -0.79451 -0.75629 -0.72811 -0.69504 -0.69186 -0.67690 -0.61979 -0.59182 -0.58447 -0.56409 -0.54417 -0.51180 -0.50162 -0.48511 -0.47195 -0.45595 -0.44383 -0.43416 -0.40480 -0.40126 -0.39797 -0.39268 -0.38762 -0.38405 -0.37676 -0.37456 -0.36695 -0.35969 -0.34265 -0.33724 -0.32768 -0.32019 -0.31982 -0.31718 -0.31010 -0.30429 -0.29744 -0.29157 -0.23936 -0.23501 -0.21852 -0.20595 -0.20281 -0.07072 -0.05073 -0.03461 -0.02731 0.04778 0.07134 0.07796 0.08053 0.08561 0.09034 0.09215 0.10956 0.11154 0.12457 0.12550 0.13057 0.13436 0.13692 0.14840 0.15289 0.15514 0.16265 0.16824 0.17406 0.18370 0.18635 0.19532 0.20385 0.20809 0.21092 0.22316 0.22860 0.24098 0.24527 0.25285 0.26135 0.26541 0.27274 0.27694 0.28249 0.28862 0.28955 0.30252 0.31100 0.32089 0.32739 0.33185 0.34597 0.35186 0.35512 0.36029 0.36561 0.36679 0.36947 0.38165 0.38378 0.39410 0.39974 0.40097 0.41273 0.42017 0.42089 0.43993 0.45042 0.45970 0.46700 0.47139 0.48516 0.50008 0.51255 0.51790 0.52856 0.53540 0.54750 0.55917 0.57642 0.60457 0.61213 0.61723 0.65934 0.66759 0.67942 0.69451 0.71527 0.73493 0.74773 0.76949 0.80354 0.82581 0.84588 0.85991 0.86487 0.88686 0.90885 0.91443 0.92545 0.92765 0.94525 0.95807 0.96814 0.97972 0.98542 0.99338 1.00582 1.01401 1.07001 1.07242 1.08719 1.10036 1.10663 1.13064 1.13482 1.16962 1.18474 1.19837 1.21572 1.21848 1.23095 1.28760 1.34566 1.37867 1.42669 1.45778 1.53118 1.61923 1.73904 1.78260 22.29533 22.40805 22.48209 22.50803 22.52163 22.56537 22.56665 22.60228 22.60957 22.64231 22.65088 22.66253 22.68661 22.76980 31.52137 41.49909 41.54466 41.58540 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.244609 -0.276842 -0.186610 -0.139309 -0.348593 -0.377110 -0.453445 -0.453497 -0.333141 0.229100 -0.570310 0.390802 0.175014 0.152272 -0.421241 -0.362153 -0.241041 -0.216504 0.253062 0.241117 0.267050 0.218514 0.220459 0.233706 0.236345 0.229364 0.281795 0.284447 0.240809 0.241390 0.262805 0.231299 0.235054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.244609 -0.276842 -0.186610 -0.139309 0.145586 0.108453 0.000721 0.012213 -0.051346 0.229100 -0.045053 0.390802 0.175014 0.152272 -0.179851 -0.099348 -0.009742 0.018550 0.00000 1.58006939e-01 2.14952774e-01 1.92765023e+00 2.32065865e+02 -5.23875318e+00 1.49288566e+02 -1.52424125e+01 2.14724442e+00 1.08738695e+02 -11.2997 -5.0147 -0.0004 -0.0002 0.0004 7.5797 33.6405 46.1112 67.1029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4780 45.9911 67.0448 82.7877 96.8464 136.4747 161.3409 197.8421 214.9641 246.3781 263.5572 272.1740 283.0820 318.0472 396.2756 407.2567 450.7771 497.9672 526.3738 540.6226 562.3772 570.0276 582.9885 647.5656 666.6862 699.2863 721.4668 751.6960 765.2215 797.5565 837.6816 861.2249 867.0285 869.7480 880.9069 915.1277 921.1612 941.3619 959.9065 965.7558 984.3656 994.4670 1025.7188 1058.8226 1067.5174 1088.3317 1098.2873 1114.5875 1151.3724 1162.6108 1167.8801 1170.9188 1172.8003 1180.1884 1209.3321 1225.5329 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