Gaussian 09 GINC-KIMIK2025 CBGUSER 000231782 EM64L-G09RevD.01 21-Dec-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 396.1708999999997 0 1 AuxInfo=1/0/N:27,25,26,21,18,15,16,23,24,14,13,9,11,12,19,20,5,8,6,17,22,7,4,3,10,1,2/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,27.1/rA:46BrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s4;s2s5;s6;s6;s7;s8;s9s14;s8;s10;s13;s11;s12;s16s18;s1s19s20;s17;s17;s23;s24;s25s26;s3;s5;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31373.inp" -scrdir="/scratch/" chk=000231782.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 000231782 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 26 27 22 10 4 5 6 28 7 9 10 29 30 11 12 8 13 14 16 15 31 17 19 32 20 33 18 34 15 35 36 21 37 23 24 21 38 22 39 22 40 41 25 42 26 43 27 44 27 45 46 1.9126 1.212 1.5183 1.5412 1.516 1.1349 1.4394 1.3771 1.5164 1.1071 1.114 1.4083 1.4004 1.4201 1.4322 1.4311 1.4324 1.4232 1.0904 1.4965 1.3947 1.0912 1.4 1.0901 1.3715 1.0946 1.3713 1.0887 1.0893 1.3716 1.089 1.4017 1.4028 1.4255 1.0892 1.3981 1.0909 1.3938 1.0907 1.0889 1.3971 1.0895 1.3976 1.0929 1.3997 1.089 1.3983 1.0893 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 6 3 3 7 3 3 3 10 10 29 3 3 11 4 4 8 7 7 14 4 4 15 2 2 5 6 6 19 6 6 20 7 7 18 8 8 15 9 9 14 8 8 21 10 10 23 13 13 21 11 11 22 12 12 22 16 16 18 1 1 19 17 17 25 17 17 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 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 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 6 28 6 28 28 7 9 9 10 29 30 29 30 30 11 12 12 8 13 13 14 16 16 15 31 31 5 17 17 19 32 32 20 33 33 18 34 34 15 35 35 14 36 36 21 37 37 23 24 24 21 38 38 22 39 39 22 40 40 18 41 41 19 20 20 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 108.5015 111.2305 109.3158 114.7281 106.679 106.1721 119.7364 120.3649 119.8847 111.4055 110.4873 109.2186 112.273 108.0438 105.1549 117.762 123.072 119.1608 118.8936 122.6091 118.4972 119.6818 119.4492 120.8689 120.9002 120.6638 118.4339 121.6411 121.647 116.7117 120.7421 119.7575 119.4995 120.5946 120.729 118.6761 120.972 118.5041 120.5238 120.239 118.747 121.014 120.3996 118.6125 120.9878 120.5681 118.5473 120.8846 121.6963 118.3173 119.977 120.3425 120.8472 118.8103 118.9844 120.1678 120.8478 119.1686 119.8932 120.9382 120.1708 121.0247 118.8044 119.2713 119.3793 121.3494 119.8622 120.4603 119.6737 119.9852 119.5495 120.464 120.1048 119.9392 119.9558 119.9646 119.9095 120.1248 120.0976 119.9186 119.9833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 5 5 6 6 28 28 4 4 4 6 6 6 28 28 28 4 4 5 5 28 28 3 3 9 9 3 3 7 7 3 3 29 29 30 30 3 3 12 12 3 3 11 11 4 4 13 13 4 4 8 8 7 7 16 16 7 7 14 14 4 4 31 31 2 2 5 5 6 6 32 32 6 6 33 33 7 7 34 34 8 8 35 35 8 8 37 37 10 10 24 24 10 10 23 23 13 13 38 38 11 11 39 39 12 12 40 40 17 17 42 42 17 17 43 43 23 23 44 44 24 24 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 9 7 9 7 9 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 8 13 8 13 15 31 15 31 2 17 2 17 2 17 19 32 19 32 20 33 20 33 14 16 14 16 18 34 18 34 15 35 15 35 21 37 21 37 14 36 14 36 23 24 23 24 22 39 22 39 22 40 22 40 21 38 21 38 9 36 9 36 18 41 18 41 25 42 25 42 26 43 26 43 16 41 16 41 1 20 1 20 1 19 1 19 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 46 95.1427 -83.4951 -137.756 43.6063 -20.8331 160.5292 -158.8064 75.6687 -39.5327 76.1278 -49.3971 -164.5985 -41.1364 -166.6613 78.1373 62.5349 -118.3002 -173.8427 5.3222 -56.2903 122.8746 -178.8894 1.0407 -0.2451 179.6851 179.0211 -1.5109 0.3853 179.8534 35.7076 -144.1512 160.235 -19.6238 -84.2627 95.8785 179.2361 -1.0965 0.0374 179.7048 -179.1095 0.6977 0.0443 179.8516 -0.007 179.916 -179.94 -0.017 -179.8499 0.2874 0.0805 -179.7822 0.1211 -179.8353 -179.8008 0.2428 -0.0676 179.9109 179.8545 -0.1671 -0.2717 179.6399 -179.7513 0.1603 141.8654 -37.017 -38.2759 142.8418 -0.0597 179.9884 -179.728 0.3202 -0.1017 179.847 -179.9129 0.0358 -0.0601 179.9875 179.7998 -0.1526 0.013 -179.8965 179.9684 0.0589 0.0899 -179.9811 -179.888 0.041 -179.4776 -0.1899 -0.6134 178.6742 179.9905 0.4014 1.0883 -178.5008 -0.0263 -179.9568 179.9271 -0.0035 179.9863 0.0007 -0.0621 179.9523 -179.9062 0.0794 0.1456 -179.8688 -0.1841 179.7123 -179.4773 0.419 -0.7637 179.6386 178.8215 -0.7761 0.5096 -179.7356 -179.3868 0.368 -0.0341 -179.7887 179.5627 -0.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 276 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 46 46 46 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= 19900 NPrTT= 101634 LenC2= 17089 LenP2D= 53020. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.64D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00048824 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.71711 2.39375 2.91132 2.93422 2.89724 2.09131 2.74094 2.64684 2.90014 2.08670 2.09680 2.68046 2.67642 2.74467 2.71758 2.70945 2.71086 2.70012 2.06885 2.83968 2.66625 2.07188 2.67375 2.06976 2.64079 2.06902 2.63332 2.07209 2.07013 2.63696 2.07256 2.68641 2.68763 2.70166 2.07035 2.66493 2.06678 2.65963 2.06706 2.07008 2.66706 2.06934 2.66100 2.06938 2.67274 2.06997 2.67695 2.06994 2.07071 1.91038 1.97047 1.89645 1.98373 1.85180 1.84417 2.09545 2.11099 2.07606 1.97241 1.93621 1.90318 1.93790 1.87006 1.83753 2.06766 2.15808 2.05709 2.07855 2.14829 2.05634 2.08933 2.08615 2.10771 2.12543 2.08279 2.07488 2.10096 2.10426 2.07733 2.12500 2.08277 2.07540 2.11994 2.10683 2.05640 2.11797 2.09379 2.07136 2.09837 2.07625 2.10855 2.09861 2.08312 2.10146 2.11333 2.06877 2.10108 2.13994 2.06422 2.07896 2.10343 2.09181 2.08794 2.07263 2.10459 2.10595 2.07642 2.10204 2.10472 2.08914 2.10260 2.09144 2.08358 2.08432 2.11527 2.10041 2.10291 2.07979 2.10321 2.05995 2.12002 2.09587 2.09324 2.09407 2.09451 2.09456 2.09412 2.09338 2.09433 2.09548 1.35361 -1.74779 -2.70115 0.48063 -0.66138 2.52041 -2.83627 1.25740 -0.75859 1.22594 -0.96358 -2.97957 -0.79296 -2.98248 1.28472 1.43126 -1.68071 -2.66259 0.50862 -0.63920 2.53201 -3.09470 0.04952 0.00751 -3.13146 3.09576 -0.05981 -0.00608 3.12154 0.30644 -2.87318 2.49505 -0.68457 -1.79030 1.31327 -3.11133 0.03445 0.00237 -3.13504 3.11235 -0.03586 0.00021 3.13519 -0.00280 3.14105 3.13631 -0.00303 3.14144 0.01305 0.00244 -3.12595 -0.00357 -3.14010 3.13573 -0.00080 0.00000 3.13937 -3.13930 0.00006 -0.00031 3.13914 -3.12799 0.01146 3.01705 -0.11132 -0.08644 3.06838 -0.00097 -3.13688 3.13646 0.00054 -0.00412 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0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00002 -0.00011 0.00015 -0.00005 -0.00008 -0.00009 0.00008 0.00001 0.00002 -0.00001 0.00004 -0.00006 -0.00001 0.00003 -0.00019 0.00021 -0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00007 0.00001 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00028 -0.00037 -0.00002 -0.00012 -0.00019 -0.00029 0.00006 0.00014 0.00008 -0.00012 -0.00005 -0.00010 -0.00007 0.00000 -0.00005 -0.00012 -0.00022 0.00009 0.00000 0.00006 -0.00004 -0.00004 0.00001 0.00006 0.00011 0.00002 0.00005 -0.00008 -0.00005 -0.00018 -0.00011 -0.00023 -0.00016 -0.00023 -0.00016 -0.00003 -0.00007 0.00006 0.00002 0.00004 -0.00007 -0.00006 -0.00016 -0.00001 0.00002 -0.00006 -0.00003 -0.00004 0.00003 0.00001 0.00008 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 0.00001 0.00005 0.00004 0.00004 0.00007 0.00001 0.00005 -0.00011 -0.00010 -0.00018 -0.00017 0.00000 0.00002 0.00004 0.00006 -0.00001 -0.00003 0.00009 0.00008 0.00002 0.00001 -0.00005 -0.00006 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00007 -0.00006 -0.00009 0.00005 0.00008 0.00006 0.00009 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 3.71713 2.39377 2.91123 2.93423 2.89732 2.09136 2.74087 2.64684 2.90023 2.08667 2.09678 2.68045 2.67648 2.74469 2.71755 2.70944 2.71086 2.70011 2.06884 2.83968 2.66626 2.07189 2.67376 2.06973 2.64080 2.06903 2.63334 2.07209 2.07013 2.63696 2.07256 2.68642 2.68762 2.70166 2.07035 2.66491 2.06679 2.65964 2.06706 2.07008 2.66705 2.06932 2.66101 2.06936 2.67272 2.06997 2.67694 2.06994 2.07071 1.91044 1.97049 1.89634 1.98388 1.85175 1.84409 2.09536 2.11107 2.07607 1.97243 1.93620 1.90322 1.93784 1.87005 1.83756 2.06747 2.15829 2.05707 2.07857 2.14825 2.05637 2.08931 2.08613 2.10774 2.12542 2.08274 2.07494 2.10097 2.10425 2.07733 2.12503 2.08271 2.07543 2.11994 2.10690 2.05632 2.11795 2.09380 2.07136 2.09837 2.07626 2.10855 2.09861 2.08314 2.10144 2.11333 2.06878 2.10107 2.13990 2.06426 2.07895 2.10344 2.09178 2.08796 2.07261 2.10459 2.10597 2.07641 2.10206 2.10472 2.08914 2.10258 2.09145 2.08357 2.08431 2.11530 2.10042 2.10290 2.07979 2.10321 2.05995 2.12003 2.09586 2.09326 2.09407 2.09451 2.09457 2.09411 2.09339 2.09432 2.09548 1.35333 -1.74817 -2.70118 0.48051 -0.66157 2.52012 -2.83621 1.25753 -0.75851 1.22581 -0.96363 -2.97967 -0.79303 -2.98247 1.28467 1.43114 -1.68093 -2.66250 0.50862 -0.63914 2.53197 -3.09473 0.04953 0.00757 -3.13135 3.09578 -0.05976 -0.00615 3.12149 0.30626 -2.87329 2.49482 -0.68473 -1.79053 1.31311 -3.11136 0.03437 0.00243 -3.13502 3.11239 -0.03593 0.00016 3.13502 -0.00281 3.14107 3.13625 -0.00306 3.14140 0.01307 0.00245 -3.12588 -0.00360 -3.14011 3.13568 -0.00084 0.00003 3.13938 -3.13925 0.00010 -0.00027 3.13921 -3.12798 0.01151 3.01693 -0.11142 -0.08663 3.06820 -0.00097 -3.13686 3.13650 0.00060 -0.00414 3.13678 -3.13919 0.00173 0.00121 -3.13565 3.12970 -0.00716 0.00522 -3.13425 -3.14155 0.00217 0.00368 3.14075 -3.13563 0.00144 -3.12848 -0.00011 -0.00023 3.12814 3.13530 -0.00707 0.00647 -3.13590 -0.00433 -3.14143 3.13255 -0.00455 -3.14054 -0.00317 -0.00465 3.13271 -3.14015 0.00567 0.00212 -3.13524 -0.00603 3.13527 -3.13457 0.00673 -0.00644 3.13551 3.13596 -0.00527 0.00609 -3.13668 -3.13520 0.00520 0.00013 -3.14028 3.14136 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000016 0.002131 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.418407e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 26 26 27 22 10 4 5 6 28 7 9 10 29 30 11 12 8 13 14 16 15 31 17 19 32 20 33 18 34 15 35 36 21 37 23 24 21 38 22 39 22 40 41 25 42 26 43 27 44 27 45 46 1.967 1.2667 1.5406 1.5527 1.5332 1.1067 1.4504 1.4006 1.5347 1.1042 1.1096 1.4184 1.4163 1.4524 1.4381 1.4338 1.4345 1.4288 1.0948 1.5027 1.4109 1.0964 1.4149 1.0953 1.3974 1.0949 1.3935 1.0965 1.0955 1.3954 1.0968 1.4216 1.4222 1.4297 1.0956 1.4102 1.0937 1.4074 1.0938 1.0954 1.4113 1.095 1.4081 1.0951 1.4144 1.0954 1.4166 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 4 5 5 6 3 3 7 3 3 3 10 10 29 3 3 11 4 4 8 7 7 14 4 4 15 2 2 5 6 6 19 6 6 20 7 7 18 8 8 15 9 9 14 8 8 21 10 10 23 13 13 21 11 11 22 12 12 22 16 16 18 1 1 19 17 17 25 17 17 26 23 23 27 24 24 27 25 25 26 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 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 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 6 28 6 28 28 7 9 9 10 29 30 29 30 30 11 12 12 8 13 13 14 16 16 15 31 31 5 17 17 19 32 32 20 33 33 18 34 34 15 35 35 14 36 36 21 37 37 23 24 24 21 38 38 22 39 39 22 40 40 18 41 41 19 20 20 25 42 42 26 43 43 27 44 44 27 45 45 26 46 46 109.4568 112.8996 108.6585 113.6594 106.1004 105.6633 120.0605 120.9508 118.9494 113.011 110.9369 109.0442 111.0334 107.1467 105.2828 118.4681 123.6486 117.8625 119.0921 123.0879 117.8198 119.7096 119.5275 120.7628 121.7783 119.3353 118.8816 120.3761 120.5651 119.0224 121.7537 119.3341 118.9118 121.4637 120.7125 117.8228 121.3505 119.9651 118.6802 120.2275 118.9605 120.8113 120.2413 119.3538 120.4048 121.0849 118.5319 120.3831 122.6093 118.2708 119.1156 120.5176 119.8516 119.6302 118.7531 120.584 120.6621 118.9702 120.4382 120.5916 119.6991 120.4699 119.8306 119.3805 119.423 121.1961 120.3447 120.4879 119.1631 120.5051 118.0266 121.4683 120.0846 119.9341 119.9814 120.0064 120.0095 119.9841 119.9417 119.9962 120.062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 5 5 6 6 28 28 4 4 4 6 6 6 28 28 28 4 4 5 5 28 28 3 3 9 9 3 3 7 7 3 3 29 29 30 30 3 3 12 12 3 3 11 11 4 4 13 13 4 4 8 8 7 7 16 16 7 7 14 14 4 4 31 31 2 2 5 5 6 6 32 32 6 6 33 33 7 7 34 34 8 8 35 35 8 8 37 37 10 10 24 24 10 10 23 23 13 13 38 38 11 11 39 39 12 12 40 40 17 17 42 42 17 17 43 43 23 23 44 44 24 24 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 15 15 15 15 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 9 7 9 7 9 10 29 30 10 29 30 10 29 30 11 12 11 12 11 12 8 13 8 13 15 31 15 31 2 17 2 17 2 17 19 32 19 32 20 33 20 33 14 16 14 16 18 34 18 34 15 35 15 35 21 37 21 37 14 36 14 36 23 24 23 24 22 39 22 39 22 40 22 40 21 38 21 38 9 36 9 36 18 41 18 41 25 42 25 42 26 43 26 43 16 41 16 41 1 20 1 20 1 19 1 19 27 44 27 44 27 45 27 45 26 46 26 46 25 46 25 77.556 -100.1412 -154.7647 27.5382 -37.8941 144.4088 -162.5061 72.0436 -43.4638 70.2411 -55.2092 -170.7166 -45.4331 -170.8834 73.6092 82.0052 -96.2977 -152.5552 29.142 -36.6237 145.0735 -177.313 2.8373 0.43 -179.4197 177.374 -3.4267 -0.3483 178.851 17.5579 -164.6211 142.9561 -39.2228 -102.5765 75.2446 -178.2661 1.9736 0.1358 -179.6245 178.3246 -2.0547 0.0122 179.6329 -0.1606 179.9689 179.6971 -0.1734 179.9913 0.7475 0.1397 -179.104 -0.2046 -179.9146 179.6642 -0.0458 0.0002 179.8727 -179.8688 0.0036 -0.0179 179.8595 -179.2208 0.6567 172.864 -6.3781 -4.9529 175.8051 -0.0554 -179.7301 179.7058 0.0312 -0.2362 179.7258 -179.8675 0.0945 0.0682 -179.6603 179.3215 -0.4071 0.2982 -179.5779 -179.9973 0.1266 0.2104 179.9532 -179.6597 0.0831 -179.2479 -0.0071 -0.0121 179.2288 179.6382 -0.4042 0.3691 -179.6734 -0.2463 -179.9907 179.4829 -0.2616 -179.9376 -0.1778 -0.2632 179.4966 -179.9198 0.3205 0.1183 -179.6414 -0.3451 179.6375 -179.596 0.3867 -0.3676 179.6529 179.6763 -0.3032 0.3485 -179.7192 -179.6342 0.2981 0.0071 -179.9251 179.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 396.1708999999997 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7.140905 0.000000 8.532733 2.828102 5.063697 6.378579 3.905671 5.399672 6.949241 8.281305 7.288411 2.511043 6.353281 5.312159 6.547122 8.985947 8.552315 9.077759 1.422231 7.530515 7.112731 6.188707 8.758045 7.025617 2.451770 0.000000 9.775617 4.863111 5.943859 6.814040 4.429776 6.468098 7.323921 8.360268 7.442216 3.852091 7.753419 6.074699 7.187404 8.863977 8.453068 9.126387 2.457644 8.061789 8.565557 7.064332 8.999184 8.245489 1.411346 2.826723 0.000000 9.528503 4.234945 6.351112 7.593047 5.073736 6.669097 8.140778 9.410584 8.431649 3.814463 7.676060 6.411780 7.744105 10.083242 9.648065 10.168439 2.457399 8.651027 8.364693 7.207424 9.838236 8.139696 2.828887 1.408141 2.450939 0.000000 10.110670 5.078512 6.724630 7.782693 5.287108 7.131613 8.306135 9.448003 8.501175 4.340457 8.297742 6.744442 8.025783 10.031581 9.606700 10.192671 2.838526 8.889845 9.023070 7.601842 9.948966 8.695953 2.448169 2.446363 1.414352 1.416580 0.000000 6.700935 2.452630 1.106673 2.165431 2.142136 2.119305 2.732867 4.152233 3.380670 2.658444 2.616853 3.381233 2.675583 4.895305 4.592631 5.121355 4.150403 4.010207 4.001453 4.544723 5.075089 4.772235 4.971774 5.070204 6.358000 6.433179 6.984923 0.000000 7.005243 3.266110 2.203552 2.881661 1.104233 2.819514 3.808936 4.885970 3.389578 2.188850 4.219755 2.758647 4.247224 5.182268 4.557950 6.018748 2.786824 5.494630 5.222183 4.119971 6.278324 5.162829 2.763505 4.147563 4.100960 5.133524 5.116791 3.072635 0.000000 8.203762 3.014105 2.183219 2.625538 1.109578 3.518571 2.869978 4.058026 3.679239 2.142545 4.684373 4.066434 2.822247 4.809284 4.657346 4.901415 2.975495 3.934118 5.952441 5.475939 4.859640 6.263545 3.128890 4.287467 4.483968 5.356467 5.438563 2.556772 1.759657 0.000000 5.771912 5.412840 2.754698 2.159367 3.612720 2.555097 3.450888 3.929458 1.094789 4.921189 3.260441 2.754456 4.691289 3.427641 2.179735 5.363961 5.974884 5.911979 3.979257 3.573900 6.199434 4.094366 6.096144 7.201578 7.382230 8.314232 8.395639 3.691825 3.346310 4.112399 0.000000 5.094255 4.084770 2.715096 3.305798 4.153826 2.176648 4.142245 5.214376 3.827021 4.574799 1.096393 3.424329 4.477959 5.546059 4.956614 6.291260 6.021388 5.678930 2.165301 3.914465 6.494460 3.418152 6.923309 6.744602 8.274488 8.121860 8.804244 2.409741 4.743066 4.815894 3.762592 0.000000 5.082972 3.947987 2.845226 3.667412 2.716023 2.188616 5.011800 6.024272 3.639107 3.281335 3.432638 1.095268 5.692937 5.970625 4.931650 7.351356 3.878143 7.056570 3.918233 2.155950 7.796274 3.411792 4.089556 4.890638 5.208951 5.853612 5.991498 3.763760 2.097539 3.706559 2.964809 4.346558 0.000000 8.727354 3.442245 2.651965 2.789587 2.948750 4.062177 2.199929 3.475149 4.177003 3.490741 4.567790 5.225001 1.094876 4.687731 4.960100 3.925136 4.719165 2.149464 5.972635 6.496432 3.438310 6.793564 5.327229 5.662328 6.634459 6.906580 7.329450 2.044417 3.945286 2.489825 4.897715 4.114017 5.356864 0.000000 9.825326 8.145656 5.504518 3.964812 6.162166 6.271409 3.484119 2.186445 3.448173 7.641122 6.707425 6.936007 4.659766 1.096505 2.170122 2.712259 8.667446 4.903373 7.686728 7.892782 4.103493 8.217260 8.527611 10.019881 9.757053 11.083107 10.967588 5.972438 6.188911 5.802634 4.339369 6.533936 6.964923 5.631827 0.000000 7.752801 7.545832 4.745099 3.451359 5.501145 4.948377 3.950964 3.449013 2.185453 6.984066 5.422798 5.237016 5.387866 2.164955 1.095467 4.655234 7.978803 6.194498 6.098738 5.935434 5.892425 6.319354 7.853756 9.313938 9.079300 10.364743 10.262459 5.523716 5.231712 5.576907 2.494651 5.616449 5.303262 6.038712 2.509559 0.000000 11.337159 8.201380 6.051859 4.682343 6.552662 7.205729 3.480278 2.182596 4.893519 7.829817 7.610687 8.140326 3.927370 2.705104 4.093146 1.096752 8.844690 3.443047 8.814015 9.283794 2.167528 9.569319 8.794153 10.100570 9.992397 11.159153 11.112739 6.155103 6.894324 5.876899 5.967162 7.167557 8.163453 5.021868 2.460127 4.799533 0.000000 11.071233 5.661341 5.036728 4.699408 5.199392 6.462077 3.462147 3.939981 5.906468 5.703606 6.843457 7.634769 2.162710 5.373745 6.195387 3.431395 6.672044 1.095584 8.235320 8.913365 2.189288 9.159455 7.082334 7.522147 8.220208 8.603915 8.920124 4.471370 6.084983 4.413620 6.842946 6.207978 7.707490 2.468264 5.980477 7.273302 4.344425 0.000000 3.033222 5.708135 4.717785 5.345464 5.970608 3.460860 6.424199 7.343957 5.361908 6.208729 2.181087 3.917040 6.938858 7.326988 6.424564 8.527387 7.445094 8.158174 1.093695 3.445759 8.891141 2.181285 8.352222 7.967799 9.578053 9.239497 9.978121 4.695705 6.257965 6.856844 4.830688 2.497524 5.011890 6.570627 8.225610 6.731041 9.295943 8.704311 0.000000 3.030297 5.598015 4.781393 5.564894 5.061154 3.458645 7.004534 7.928477 5.220007 5.312840 3.911949 2.183235 7.765755 7.643942 6.396978 9.325502 5.833387 9.157789 3.445858 1.093839 9.869780 2.178127 6.192485 6.459806 7.083643 7.311719 7.597240 5.502853 4.573700 6.113193 4.230844 5.008290 2.480374 7.399407 8.563139 6.465582 10.072890 9.816950 4.349699 0.000000 12.218108 7.741510 6.353831 5.417024 6.658850 7.730060 3.966996 3.459054 6.195027 7.567764 8.103293 8.838202 3.441699 4.658737 5.889373 2.167357 8.524882 2.191340 9.444597 10.092293 1.095438 10.345700 8.649590 9.578117 9.780745 10.612101 10.706527 6.084251 7.296125 5.812159 7.275595 7.484755 8.871877 4.332127 4.803731 6.815852 2.505615 2.516228 9.887877 10.962920 0.000000 8.768453 4.057818 4.169524 4.787601 2.655899 4.893984 5.308839 6.270742 5.360789 2.805538 6.265546 4.664328 5.394318 6.705076 6.306351 7.124628 2.190807 6.357589 7.227640 5.878817 7.168284 7.045022 1.095046 3.450162 2.167313 3.923827 3.434528 4.764771 2.181954 2.612026 5.407915 6.743424 3.789571 5.028871 7.597947 6.958369 7.965013 6.728533 8.264946 6.082080 8.032801 0.000000 8.249179 2.465506 5.087442 6.509234 4.198018 5.315734 7.077258 8.477029 7.491070 2.672456 6.057430 5.377203 6.584642 9.238249 8.808616 9.263359 2.164609 7.573415 6.764550 6.154426 8.878327 6.795674 3.433195 1.095066 3.921478 2.189057 3.448949 4.899025 4.628535 4.664074 7.399041 6.366502 5.172902 5.602576 10.300828 9.601601 10.322377 7.497219 7.517129 6.524161 9.693720 4.342398 0.000000 10.429323 5.832452 6.588016 7.278439 5.062188 7.147405 7.746946 8.643299 7.784447 4.738099 8.491775 6.679336 7.704144 9.057877 8.667969 9.376683 3.449203 8.513242 9.303351 7.665812 9.322972 8.920470 2.175924 3.922094 1.095384 3.443646 2.179138 7.101902 4.581200 5.007235 7.737119 9.039001 5.720334 7.275642 9.874444 9.225316 10.163386 8.723028 10.346417 7.604178 10.071979 2.491577 5.016824 0.000000 10.012178 4.887258 7.231095 8.537925 6.040564 7.467061 9.080336 10.385157 9.405344 4.684292 8.365284 7.214827 8.610392 11.092775 10.654232 11.119372 3.449215 9.486851 8.971599 7.895930 10.724622 8.743931 3.924251 2.173837 3.443302 1.095367 2.181159 7.221806 6.156323 6.349912 9.262966 8.789747 6.734105 7.714062 12.106035 11.377331 12.129650 9.359854 9.783418 7.974694 11.471442 5.019182 2.527683 4.348406 0.000000 10.978843 6.149964 7.807147 8.835501 6.356826 8.190336 9.341911 10.444912 9.515635 5.436157 9.359261 7.734429 9.056030 11.009109 10.587572 11.158216 3.934298 9.870245 10.039964 8.527227 10.903809 9.647554 3.440477 3.438978 2.179620 2.182333 1.095773 8.079933 6.131604 6.472307 9.392345 9.886780 6.946184 8.377342 11.917652 11.211552 12.053366 9.870456 10.995422 8.435352 11.625473 4.336543 4.357971 2.509564 2.512913 0.000000 0.1433396 0.0999344 0.0651022 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= 297 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19900 NPrTT= 101634 LenC2= 16989 LenP2D= 52401. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.82D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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= 299 299 299 299 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1050.86555961740 -1050.95772600818 -0.092166390781 -1051.15448741513 -0.196761406949 -1049.78237164745 1.372115767681 -1051.07046922847 -1.288097581026 -1051.24997655393 -0.179507325455 -1051.25376029216 -0.003783738233 -1051.25446057924 -0.000700287074 -1051.25461239475 -0.000151815514 -1051.25462383043 -0.000011435679 -1051.25462425464 -0.000000424207 -1051.25462433100 -0.000000076364 -1051.25462433516 -0.000000004158 -1051.25462433624 -0.000000001078 -1051.25462433640 -0.000000000165 -1051.25462433636 0.000000000040 -1051.25462434 16 1.038139417800e+03 -6.802001309649e+03 2.530396288454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308793 IEndB= 308793 NGot= 939524096 MDV= 939327734 LenX= 939327734 LenY= 939231812 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. Fock matrices will be formed incrementally for 20 cycles. -1.44912499e-01 1.08499083e+00 -8.59824455e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006292862 -0.018593866 -0.002748540 0.013141927 -0.014321789 0.073729118 0.005780653 0.004298382 0.014770996 -0.000354261 0.001520535 0.016785681 0.006651224 0.003926696 -0.008521310 0.000699548 0.008331268 0.003774760 -0.011056388 -0.001987518 0.005218398 0.015464301 0.003405067 -0.008905269 0.002811031 -0.003554631 -0.014837544 -0.017371599 0.014497107 -0.065491288 0.002860896 0.001496146 0.001613694 -0.002927840 0.004312313 -0.001373636 -0.016709133 -0.008549954 -0.004782430 0.012376130 0.007854816 0.007714301 -0.011688008 -0.007669326 -0.010496199 0.000559041 -0.005507268 -0.015164564 0.006973004 -0.003121913 0.006000162 0.011453703 0.008313330 0.009672307 0.007734976 -0.006717127 0.004127199 -0.009625504 -0.000622224 -0.005297704 0.001670636 0.006582488 0.015753882 -0.000109922 0.001508003 -0.000224593 0.005531362 0.002530886 -0.007048742 -0.002982673 -0.005488506 0.009342252 -0.000783305 0.007510485 -0.007329931 -0.006560332 -0.005564242 0.006153292 -0.010308154 0.003382273 -0.004493251 -0.004776862 -0.001143992 -0.017268903 -0.000207271 0.001033870 0.002329967 -0.000348581 -0.002858584 0.002315720 -0.003195956 -0.002384222 -0.000086745 0.002612850 0.000795880 0.001409189 -0.002340733 0.001225622 -0.000766211 0.002215133 0.002830173 0.002464809 0.004514028 0.000772350 -0.002559756 0.001398830 -0.000919951 -0.004191292 0.004329966 0.000789601 -0.002576424 -0.001287492 0.000923125 0.004103430 0.000545008 -0.002256059 0.000412635 -0.001903602 -0.001513361 -0.000945302 0.004029401 0.002136797 0.001305111 0.003662856 0.001520372 -0.002069451 0.001499340 -0.000938688 0.001096183 -0.000573611 0.003169580 -0.003048358 -0.003427409 -0.001885684 0.001521440 -0.003684346 0.000931740 -0.001387085 0.073729118 0.010721245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.27149849603 -1051.27149850015 -0.000000004125 -1051.27149849719 0.000000002963 -1051.27149850332 -0.000000006133 -1051.27149850349 -0.000000000169 -1051.27149850349 -0.000000000001 -1051.27149850 6 1.036916382283e+03 -6.733589778513e+03 2.496993153463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 308793 IEndB= 308793 NGot= 939524096 MDV= 939327734 LenX= 939327734 LenY= 939231812 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760713 -9.996213 -9.961510 -9.930297 -9.928209 -9.927397 -9.924802 -9.924079 -9.923351 -9.922664 -9.921231 -9.920965 -9.920853 -9.920517 -9.919780 -9.919731 -9.917126 -9.916692 -9.914031 -9.910945 -9.910439 -9.909943 -9.909142 -9.908463 -9.907613 -9.904648 -0.955913 -0.804674 -0.796788 -0.794217 -0.762956 -0.745830 -0.731974 -0.709535 -0.694163 -0.691689 -0.688654 -0.674707 -0.666344 -0.654238 -0.608349 -0.575779 -0.565235 -0.562787 -0.558783 -0.553497 -0.540939 -0.517707 -0.501798 -0.473700 -0.468173 -0.461477 -0.454856 -0.442344 -0.433687 -0.426238 -0.417195 -0.413662 -0.410563 -0.404989 -0.398333 -0.390102 -0.387671 -0.384736 -0.377922 -0.374533 -0.366930 -0.361592 -0.357271 -0.349608 -0.344030 -0.339822 -0.333048 -0.329889 -0.324459 -0.319497 -0.314189 -0.309948 -0.307421 -0.294499 -0.292332 -0.290599 -0.269804 -0.254454 -0.251735 -0.245526 -0.242124 -0.237710 -0.225206 -0.215483 -0.210658 -0.194971 -0.103218 -0.074415 -0.054408 -0.051317 -0.047627 -0.044098 -0.042350 -0.015013 -0.011737 0.042699 0.046277 0.053507 0.058661 0.072636 0.078488 0.085797 0.090145 0.093260 0.102778 0.104957 0.110773 0.116046 0.120355 0.122097 0.126514 0.128929 0.131550 0.135381 0.143354 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0.794605 0.806280 0.838861 0.845006 0.857470 0.882733 0.893171 0.897474 0.909705 0.920632 0.931322 0.935821 0.955977 0.958635 0.964443 0.969473 0.972144 0.983613 0.991728 1.001398 1.009010 1.030130 1.040539 1.047855 1.062446 1.102637 1.113192 1.127663 1.142950 1.147701 1.167351 1.180334 1.185136 1.194062 1.205820 1.229213 1.252056 1.257178 1.294708 1.319066 1.327206 1.354432 1.380001 1.387196 1.459765 1.469048 1.481783 1.493941 1.525047 1.715318 7.492887 22.268058 22.332136 22.369495 22.474788 22.492525 22.537200 22.542683 22.562524 22.571096 22.580756 22.588794 22.620761 22.643073 22.651408 22.665989 22.672482 22.680510 22.699810 22.702605 22.731662 22.742590 22.760315 22.771126 22.779734 22.801846 41.549508 29.116874 15.955688 15.957326 15.953364 15.954462 15.956015 15.955493 15.954516 15.956062 15.955634 15.953760 15.953599 15.954638 15.954447 15.953388 15.954697 15.954271 15.954234 15.954222 15.955214 15.955017 15.954864 15.954061 15.954938 15.954393 15.953780 2.613682 1.417078 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1.236445 1.370688 1.174624 1.367198 1.377862 1.435905 1.484403 1.389526 1.447980 1.333072 1.633923 1.671353 1.441356 1.641581 1.619329 1.527643 1.384159 1.575332 1.785245 1.579755 1.772136 1.470651 1.536907 1.615673 1.648328 1.597651 1.566658 1.733791 1.727870 1.682928 1.764414 1.662548 1.562881 1.665131 1.657995 1.604017 1.653781 1.746543 1.951551 1.982924 1.804175 2.016984 1.903987 1.851527 1.851228 1.745305 2.190211 1.753360 2.234577 1.959683 2.010449 1.753965 1.852616 1.865168 1.917753 1.825573 1.654983 1.924092 2.020207 1.699137 1.891263 2.099378 2.072866 2.396133 1.801502 1.859815 1.858169 2.055206 2.099754 2.049763 2.211308 2.060774 2.147034 2.475863 2.632584 2.323372 2.916436 3.024198 2.205966 2.079131 3.224459 2.447700 2.316077 2.223105 2.716588 2.264319 2.755061 2.433333 2.268745 2.270017 2.344394 2.091490 2.145690 2.292470 2.299831 2.324291 2.495666 2.533101 2.595934 2.861534 2.789254 2.848750 2.830176 2.844221 2.923791 2.939467 3.002191 2.958271 2.934498 2.970507 2.829281 2.992590 2.926838 2.966887 2.907157 3.033971 3.038078 2.972675 2.727468 2.655555 2.738762 2.681120 2.773466 2.851731 2.714617 2.610305 2.745624 2.732868 2.818634 3.049466 2.879628 2.781167 2.791938 2.747137 2.944672 2.872477 2.892724 2.899941 2.940722 2.909104 2.972804 3.037984 5.098077 3.361455 57.409581 57.407720 57.405521 57.406438 57.411978 57.404992 57.402150 57.407672 57.399743 57.408885 57.402007 57.409076 57.402733 57.400229 57.396441 57.395230 57.395757 57.396868 57.405051 57.388610 57.403061 57.380878 57.390549 57.384545 57.380483 105.843110 1.036916382283D+03 PT23952.200S 2017-12-21T02:41:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Br O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.012954 -0.166201 -0.344407 0.435395 -0.649011 0.490957 0.115632 0.395889 -0.428130 0.106722 -0.379838 -0.420272 -0.375702 -0.481708 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0.54017 0.54847 0.56028 0.56285 0.57643 0.58269 0.58537 0.59044 0.60252 0.60649 0.60828 0.61335 0.61760 0.62727 0.63532 0.63900 0.64982 0.65699 0.67432 0.68598 0.71002 0.71231 0.71721 0.73865 0.74680 0.76641 0.77324 0.78927 0.79460 0.80628 0.83886 0.84501 0.85747 0.88273 0.89317 0.89747 0.90971 0.92063 0.93132 0.93582 0.95598 0.95863 0.96444 0.96947 0.97214 0.98361 0.99173 1.00140 1.00901 1.03013 1.04054 1.04786 1.06245 1.10264 1.11319 1.12766 1.14295 1.14770 1.16735 1.18033 1.18514 1.19406 1.20582 1.22921 1.25206 1.25718 1.29471 1.31907 1.32721 1.35443 1.38000 1.38720 1.45977 1.46905 1.48178 1.49394 1.52505 1.71532 7.49289 22.26806 22.33214 22.36949 22.47479 22.49253 22.53720 22.54268 22.56252 22.57110 22.58076 22.58879 22.62076 22.64307 22.65141 22.66599 22.67248 22.68051 22.69981 22.70260 22.73166 22.74259 22.76031 22.77113 22.77973 22.80185 41.54951 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21381 0.78244 1.32653 0.98995 1.34365 0.52231 0.22536 0.53388 0.02392 0.01290 0.02526 1.13254 0.85914 0.97588 0.87127 1.28604 1.02183 1.05627 0.43796 0.32386 0.25214 1.17424 0.81390 0.71052 0.73236 0.85692 0.85331 0.93864 0.04787 0.03300 0.18697 1.17440 0.81375 0.75036 0.43173 0.86173 0.83148 0.88077 -0.10069 0.04267 -0.05610 1.17424 0.81399 0.71774 0.72084 0.87524 0.90216 0.90793 0.12929 0.20539 0.18776 1.17440 0.81383 0.75211 0.43885 0.83333 0.90203 0.84332 -0.04656 -0.15890 -0.06212 1.17434 0.81372 0.74770 0.51068 0.87997 0.84140 0.88446 -0.08651 0.10074 -0.01370 1.17435 0.81379 0.75451 0.45086 0.88035 0.83880 0.88635 -0.19341 0.05994 -0.06420 1.17437 0.81396 0.75061 0.57273 0.88749 0.84996 0.88235 0.13505 0.21612 0.11631 1.17465 0.81372 0.79054 0.36502 0.89453 0.73526 0.82169 0.06374 0.10898 0.07723 1.17439 0.81399 0.75346 0.56134 0.84029 0.91138 0.86071 0.22405 0.04141 0.22382 1.17437 0.81399 0.74977 0.56155 0.84211 0.92282 0.85458 0.17226 0.12064 0.18925 1.17436 0.81397 0.75064 0.55885 0.90261 0.83520 0.88171 0.19314 0.16303 0.12000 1.17437 0.81399 0.75111 0.57803 0.89934 0.83695 0.87866 0.20436 0.20821 0.13117 1.17440 0.81410 0.75247 0.53493 0.87809 0.83575 0.89633 0.04104 0.15689 0.17554 1.17438 0.81398 0.75234 0.56394 0.89113 0.82809 0.89205 0.17968 0.17442 0.16862 1.17437 0.81384 0.75311 0.47747 0.89135 0.83415 0.87760 -0.06229 0.05557 -0.09872 1.17441 0.81409 0.75270 0.54360 0.87445 0.83378 0.89717 0.03683 0.17056 0.17947 1.17439 0.81406 0.75456 0.53265 0.82905 0.93963 0.84670 0.11285 0.08773 0.10324 1.17438 0.81405 0.75348 0.53404 0.84944 0.90180 0.86466 0.20315 -0.07383 0.18404 1.17441 0.81414 0.75372 0.53755 0.88234 0.84016 0.88452 0.10510 0.19662 0.05626 1.17454 0.81400 0.74805 0.67749 0.86238 0.77584 0.88263 0.16284 -0.01031 0.13630 1.17439 0.81398 0.75342 0.57206 0.91794 0.81910 0.87036 0.12072 0.14844 0.15330 1.17441 0.81400 0.75622 0.55918 0.89214 0.82392 0.88532 0.05393 0.19390 0.19541 1.17441 0.81410 0.75395 0.53294 0.89228 0.83258 0.88202 -0.00225 0.20022 0.16787 1.17441 0.81413 0.75529 0.53299 0.91610 0.81751 0.87205 0.12161 0.11903 0.10526 1.17445 0.81413 0.75975 0.53221 0.91358 0.81810 0.85981 0.12851 0.16893 0.05331 0.50988 0.24191 0.51281 0.24639 0.50579 0.21028 0.51575 0.22961 0.51480 0.24157 0.51738 0.25059 0.51824 0.22870 0.51577 0.24440 0.51617 0.25617 0.51591 0.24526 0.51609 0.25425 0.51258 0.23837 0.51288 0.23915 0.51593 0.25413 0.51792 0.23744 0.50962 0.21126 0.51537 0.25225 0.51509 0.24962 0.51515 0.24978 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 39 40 41 42 43 44 45 46 Br O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.000017 -0.216933 -0.347733 0.369901 -0.634581 0.509710 0.147196 0.398644 -0.398933 0.154633 -0.404842 -0.401334 -0.393492 -0.476192 -0.259543 -0.438622 0.283552 -0.277050 -0.194875 -0.205213 -0.244822 -0.223772 -0.343707 -0.348433 -0.248119 -0.228393 -0.222766 0.248212 0.240797 0.283933 0.254635 0.243629 0.232029 0.253055 0.239837 0.227660 0.238831 0.229657 0.249049 0.247969 0.229938 0.244643 0.279125 0.232379 0.235291 0.235068 0.00000 -1.35829485e-01 1.69015178e+00 -6.51794072e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3452 4.2959 -1.6567 4.6172 -146.0005 -173.3094 -161.8534 -8.6964 2.6050 -2.3586 14.3872 -12.9216 -1.4656 -8.6964 2.6050 -2.3586 -5.5917 278.3153 40.2887 30.8852 163.4659 8.4086 26.8121 73.4733 42.2810 11.2953 -7831.7382 -8594.6114 -1588.3935 -421.1361 -85.9895 -441.5970 -872.5482 170.1031 -664.8455 -2609.8805 -1607.2455 -1601.8188 -208.5864 204.6585 -90.4321 0 -1051.2714985 4.71E-9 3.089E-5 10.6965662,-9.606903,-1.0896632,-6.4655722,1.9367692,-1.7535755 C01 [X(C25H19Br1O1)] -0.1358295 1.6901518 -0.6517941 @ -0.000015405 -0.000020834 0.000010446 0.000038351 -0.000050220 0.000094949 0.000047071 -0.000046061 0.000025225 -0.000018314 0.000059223 0.000002201 0.000041853 0.000042024 0.000057660 -0.000032097 -0.000010509 -0.000023806 -0.000062582 -0.000019877 0.000023373 0.000065852 0.000005300 -0.000027983 0.000047681 -0.000002460 -0.000053511 -0.000100511 0.000091123 -0.000153554 -0.000005845 -0.000009912 0.000031319 0.000021487 0.000007999 0.000039037 0.000006790 -0.000028304 -0.000031482 0.000001966 0.000026786 0.000025680 -0.000063231 -0.000027225 0.000000044 -0.000013887 -0.000014434 -0.000023111 0.000040167 -0.000066120 0.000049883 0.000029523 0.000023262 -0.000007723 -0.000015320 -0.000022079 0.000006166 -0.000005357 -0.000027740 -0.000003222 -0.000015473 0.000011636 0.000017831 0.000018271 0.000038899 0.000026737 -0.000020051 0.000062556 -0.000026578 -0.000022201 0.000011364 -0.000002544 0.000042357 0.000001846 -0.000006773 -0.000007438 0.000006546 -0.000012544 -0.000005292 -0.000016102 0.000017709 0.000002217 0.000015809 0.000009554 -0.000040851 -0.000035161 -0.000024356 0.000002706 -0.000016908 -0.000005617 0.000002221 0.000001109 0.000011255 -0.000001453 0.000014126 -0.000005596 0.000020285 0.000020142 -0.000020734 -0.000007223 -0.000003950 0.000001609 -0.000001322 -0.000017392 -0.000012159 0.000016181 -0.000002028 0.000002308 0.000001047 -0.000000044 -0.000001634 -0.000008250 -0.000000425 -0.000007607 -0.000001212 0.000005685 0.000001752 -0.000000771 -0.000002115 0.000011321 0.000008455 -0.000001653 -0.000017220 0.000007168 -0.000014265 0.000014232 0.000012621 0.000008040 -0.000000136 -0.000012332 -0.000005273 -0.000002338 0.000001038 0.000005621 -0.000004821 0.000001111 0.000001993 -0.000005244 396.1708999999997 AuxInfo=1/0/N:27,25,26,21,18,15,16,23,24,14,13,9,11,12,19,20,5,8,6,17,22,7,4,3,10,1,2/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,27.1/rA:46BrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s4;s2s5;s6;s6;s7;s8;s9s14;s8;s10;s13;s11;s12;s16s18;s1s19s20;s17;s17;s23;s24;s25s26;s3;s5;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231782 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C25H19BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.1708999999997 0 1 AuxInfo=1/0/N:27,25,26,21,18,15,16,23,24,14,13,9,11,12,19,20,5,8,6,17,22,7,4,3,10,1,2/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,27.1/rA:46BrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s4;s2s5;s6;s6;s7;s8;s9s14;s8;s10;s13;s11;s12;s16s18;s1s19s20;s17;s17;s23;s24;s25s26;s3;s5;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-320.inp" -scrdir="/scratch/" chk=000231782-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 000231782 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 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 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| 0.000198 0.000057 0.068357 0.025482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.942772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2148.4087156385 309 719 309 92 92 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 46 46 46 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 0 0 0 0 0 0 0 0 396.1708999999997 AuxInfo=1/0/N:27,25,26,21,18,15,16,23,24,14,13,9,11,12,19,20,5,8,6,17,22,7,4,3,10,1,2/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,27.1/rA:46BrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s4;s2s5;s6;s6;s7;s8;s9s14;s8;s10;s13;s11;s12;s16s18;s1s19s20;s17;s17;s23;s24;s25s26;s3;s5;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.100086 0.000000 6.334452 2.828307 0.000000 7.046824 4.271205 1.540602 0.000000 7.151886 2.434323 1.552723 2.525474 0.000000 4.802938 3.272684 1.533155 2.561680 2.583050 0.000000 8.398321 4.838419 2.591501 1.450441 3.268013 3.870275 0.000000 9.272232 6.281741 3.917243 2.502371 4.544742 5.034872 1.452417 0.000000 6.698425 5.369093 2.560238 1.400645 3.453089 2.931636 2.456070 2.834943 0.000000 7.298474 1.266720 2.574730 3.889228 1.534689 3.207404 4.523264 5.892309 4.882988 0.000000 4.246745 3.949092 2.536876 3.311461 3.840251 1.418438 4.447336 5.532887 3.612191 4.267217 0.000000 4.250516 3.859832 2.600542 3.504632 3.022140 1.416300 4.908975 5.962884 3.491688 3.527058 2.428091 0.000000 9.109526 4.420877 3.010634 2.539545 3.423276 4.445008 1.438080 2.475307 3.794155 4.297374 4.950442 5.591114 0.000000 8.965664 7.064789 4.408098 2.868319 5.108006 5.206950 2.495874 1.433782 2.447240 6.579012 5.694179 5.919017 3.790582 0.000000 7.756027 6.683424 3.886261 2.472103 4.668975 4.343431 2.855720 2.451375 1.428840 6.158797 4.875397 4.852351 4.292433 1.393491 0.000000 10.622287 7.131008 5.085332 3.812440 5.580337 6.316176 2.494210 1.434527 4.269437 6.801304 6.749300 7.311333 2.830654 2.493520 3.764163 0.000000 8.118358 2.408026 3.953655 5.138964 2.617449 4.470708 5.728219 7.004601 6.006013 1.502694 5.607813 4.415215 5.478166 7.649330 7.219781 7.853130 0.000000 10.451165 5.562143 4.407789 3.813821 4.700028 5.834240 2.472257 2.844426 4.927643 5.473474 6.259194 6.985346 1.397448 4.278201 5.123839 2.442929 6.525434 0.000000 2.929106 4.958563 3.853648 4.575461 5.016930 2.471660 5.778227 6.760576 4.585301 5.309908 1.410919 2.823357 6.352670 6.735638 5.763132 8.015234 6.506708 7.650016 0.000000 2.927442 4.886330 3.897521 4.721089 4.416423 2.469764 6.147270 7.123889 4.492605 4.728963 2.818116 1.414890 6.871558 6.932266 5.746603 8.502462 5.500077 8.263862 2.454716 0.000000 11.153823 6.839950 5.287644 4.321587 5.651243 6.653519 2.871626 2.464166 5.125864 6.635374 7.062303 7.750575 2.454755 3.772701 4.915408 1.395420 7.655000 1.429654 8.406509 9.001919 0.000000 1.967011 5.345775 4.367666 5.140810 5.230425 2.835927 6.496118 7.454076 4.942828 5.485493 2.427686 2.431410 7.177045 7.278916 6.136981 8.796472 6.444245 8.535412 1.410220 1.407415 9.273900 0.000000 8.800483 3.701473 4.538514 5.424498 3.018804 5.143705 5.969902 7.063518 6.112122 2.565430 6.441219 4.892906 5.878148 7.589739 7.173050 7.892755 1.421585 6.846761 7.341814 6.013936 7.804681 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6.936006 4.659766 1.096504 2.170122 2.712259 8.667446 4.903373 7.686727 7.892781 4.103493 8.217260 8.527610 10.019880 9.757053 11.083107 10.967588 5.972437 6.188910 5.802633 4.339369 6.533936 6.964922 5.631826 0.000000 7.752801 7.545831 4.745099 3.451359 5.501145 4.948377 3.950964 3.449013 2.185453 6.984066 5.422799 5.237016 5.387866 2.164955 1.095467 4.655233 7.978803 6.194498 6.098739 5.935434 5.892425 6.319354 7.853755 9.313938 9.079300 10.364743 10.262459 5.523716 5.231712 5.576906 2.494650 5.616450 5.303262 6.038712 2.509559 0.000000 11.337159 8.201379 6.051859 4.682343 6.552662 7.205729 3.480278 2.182595 4.893519 7.829817 7.610686 8.140326 3.927370 2.705104 4.093146 1.096752 8.844691 3.443047 8.814014 9.283794 2.167528 9.569318 8.794153 10.100570 9.992397 11.159153 11.112739 6.155102 6.894325 5.876899 5.967162 7.167557 8.163453 5.021868 2.460126 4.799533 0.000000 11.071234 5.661341 5.036728 4.699407 5.199392 6.462077 3.462147 3.939981 5.906467 5.703606 6.843457 7.634770 2.162709 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7.734430 9.056030 11.009110 10.587572 11.158216 3.934298 9.870245 10.039964 8.527227 10.903809 9.647555 3.440477 3.438979 2.179620 2.182333 1.095773 8.079934 6.131605 6.472308 9.392345 9.886780 6.946184 8.377343 11.917652 11.211552 12.053366 9.870456 10.995423 8.435352 11.625473 4.336543 4.357971 2.509564 2.512913 0.000000 C25H19BrO 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 0 0 0 0 0 0 0 0 396.1708999999997 AuxInfo=1/0/N:27,25,26,21,18,15,16,23,24,14,13,9,11,12,19,20,5,8,6,17,22,7,4,3,10,1,2/E:(2,3)(8,9)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,25.3,27.1/rA:46BrO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s7;s4;s2s5;s6;s6;s7;s8;s9s14;s8;s10;s13;s11;s12;s16s18;s1s19s20;s17;s17;s23;s24;s25s26;s3;s5;s5;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1433396 0.0999344 0.0651022 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= 19900 NPrTT= 101634 LenC2= 16989 LenP2D= 52401. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 309 RedAO= T EigKep= 3.82D-04 NBF= 309 NBsUse= 309 1.00D-06 EigRej= -1.00D+00 NBFU= 309 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= 299 299 299 299 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1050.90310666443 -1050.95089714317 -0.047790478736 -1051.13792434523 -0.187027202063 -1050.39465653051 0.743267814719 -1051.20336728367 -0.808710753164 -1051.26847424936 -0.065106965690 -1051.27101379634 -0.002539546976 -1051.27138092736 -0.000367131021 -1051.27147432618 -0.000093398822 -1051.27148960790 -0.000015281716 -1051.27149023349 -0.000000625595 -1051.27149032090 -0.000000087407 -1051.27149033005 -0.000000009151 -1051.27149033125 -0.000000001196 -1051.27149033137 -0.000000000120 -1051.27149033141 -0.000000000044 -1051.27149033 16 1.036916397049e+03 -6.733589968731e+03 2.496993365712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 309301 IEndB= 309301 NGot= 939524096 MDV= 939327226 LenX= 939327226 LenY= 939231304 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523323 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 140 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.89D+02 1.10D+01. AX will form 140 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.45D+02 2.25D+00. 138 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 9.28D-01 1.54D-01. 138 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 9.21D-04 3.91D-03. 108 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.45D-07 5.43D-05. 18 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.36D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 5.20D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.471 17.741 296.153 16.359 -3.534 230.660 614.290 28.175 508.479 45.115 -10.761 531.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9279.900S 2017-12-21T03:20:31.000+01:00 -18.76072 -9.99621 -9.96151 -9.93031 -9.92821 -9.92740 -9.92480 -9.92407 -9.92334 -9.92266 -9.92123 -9.92096 -9.92085 -9.92052 -9.91978 -9.91973 -9.91712 -9.91669 -9.91402 -9.91095 -9.91044 -9.90994 -9.90914 -9.90846 -9.90761 -9.90465 -0.95592 -0.80467 -0.79679 -0.79422 -0.76295 -0.74583 -0.73197 -0.70953 -0.69416 -0.69169 -0.68865 -0.67470 -0.66634 -0.65423 -0.60835 -0.57578 -0.56524 -0.56279 -0.55878 -0.55350 -0.54094 -0.51771 -0.50180 -0.47370 -0.46817 -0.46148 -0.45485 -0.44235 -0.43369 -0.42624 -0.41719 -0.41366 -0.41056 -0.40499 -0.39833 -0.39010 -0.38767 -0.38473 -0.37792 -0.37453 -0.36693 -0.36159 -0.35727 -0.34961 -0.34403 -0.33982 -0.33304 -0.32989 -0.32446 -0.31950 -0.31419 -0.30995 -0.30742 -0.29450 -0.29233 -0.29060 -0.26980 -0.25445 -0.25173 -0.24553 -0.24213 -0.23771 -0.22521 -0.21548 -0.21066 -0.19497 -0.10322 -0.07442 -0.05441 -0.05131 -0.04763 -0.04409 -0.04235 -0.01502 -0.01174 0.04270 0.04628 0.05352 0.05867 0.07264 0.07849 0.08580 0.09015 0.09326 0.10279 0.10495 0.11077 0.11605 0.12036 0.12209 0.12652 0.12894 0.13156 0.13540 0.14335 0.14603 0.14957 0.15353 0.15803 0.16850 0.17392 0.17540 0.18321 0.18970 0.19603 0.19891 0.20693 0.20729 0.20826 0.21582 0.22359 0.22590 0.23540 0.23739 0.24773 0.25022 0.25751 0.26237 0.26735 0.27110 0.27526 0.27972 0.28790 0.29227 0.29852 0.30282 0.30669 0.30902 0.31296 0.31783 0.32080 0.33065 0.33352 0.33545 0.34013 0.34071 0.34636 0.35124 0.35308 0.35503 0.35812 0.36095 0.36449 0.36885 0.37176 0.37369 0.37952 0.38363 0.38466 0.38881 0.39304 0.39671 0.39924 0.40050 0.40180 0.40392 0.40739 0.41321 0.41423 0.42224 0.42434 0.42781 0.43478 0.43831 0.44150 0.44373 0.45375 0.45989 0.46175 0.46418 0.47122 0.47514 0.48419 0.50119 0.50270 0.51625 0.51926 0.53067 0.54020 0.54848 0.56028 0.56284 0.57641 0.58269 0.58540 0.59043 0.60253 0.60649 0.60828 0.61335 0.61760 0.62733 0.63533 0.63901 0.64983 0.65700 0.67432 0.68601 0.71001 0.71230 0.71723 0.73866 0.74680 0.76642 0.77321 0.78928 0.79461 0.80629 0.83889 0.84499 0.85747 0.88272 0.89318 0.89749 0.90971 0.92064 0.93133 0.93583 0.95595 0.95863 0.96447 0.96947 0.97212 0.98362 0.99172 1.00142 1.00903 1.03014 1.04050 1.04785 1.06247 1.10265 1.11319 1.12767 1.14297 1.14769 1.16733 1.18034 1.18514 1.19406 1.20585 1.22922 1.25212 1.25723 1.29471 1.31908 1.32720 1.35443 1.38000 1.38721 1.45979 1.46907 1.48179 1.49396 1.52504 1.71531 7.49286 22.26806 22.33214 22.36950 22.47478 22.49252 22.53720 22.54269 22.56253 22.57110 22.58076 22.58879 22.62076 22.64308 22.65141 22.66599 22.67248 22.68051 22.69981 22.70261 22.73167 22.74259 22.76031 22.77113 22.77974 22.80185 41.54950 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 39 40 41 42 43 44 45 46 Br O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.000007 -0.216944 -0.347653 0.370141 -0.634465 0.509736 0.147339 0.398800 -0.399116 0.154545 -0.404752 -0.401396 -0.393650 -0.476388 -0.259485 -0.438809 0.283597 -0.277046 -0.194893 -0.205177 -0.244819 -0.223786 -0.343672 -0.348303 -0.248073 -0.228378 -0.222834 0.248192 0.240721 0.283918 0.254649 0.243600 0.231976 0.253089 0.239896 0.227648 0.238872 0.229650 0.249057 0.247941 0.229928 0.244590 0.279062 0.232331 0.235287 0.235080 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O C C C C C C C C C C C C C C C C C C C C C C C C C -0.000007 -0.216944 -0.099461 0.370141 -0.109826 0.509736 0.147339 0.398800 -0.144467 0.154545 -0.161152 -0.169420 -0.140561 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