Gaussian 09 GINC-KIMIK2031 CBGUSER 000290026 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 392.2037999999997 0 1 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18806.inp" -scrdir="/scratch/" chk=000290026.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 000290026 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 79 32 16 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 78.9183361 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 24 7 10 11 5 7 9 11 15 8 10 13 12 11 18 14 17 19 16 24 20 22 16 26 21 27 28 21 29 23 30 25 31 23 32 33 25 34 35 36 37 38 1.9671 1.7598 1.7631 1.2079 1.4297 1.4303 1.4209 1.5122 1.3782 1.4294 1.4278 1.4213 1.3753 1.5128 1.3767 1.4332 1.4283 1.3689 1.4351 1.4915 1.43 1.4323 1.3688 1.0912 1.4221 1.0912 1.0915 1.3734 1.0898 1.4239 1.091 1.4265 1.0899 1.3727 1.0896 1.0896 1.3728 1.0904 1.0898 1.1069 1.1088 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 4 4 11 8 8 10 2 2 4 6 6 11 4 4 14 2 2 6 3 3 5 7 7 16 6 6 20 9 9 16 5 5 21 12 12 14 9 9 21 8 8 23 10 10 25 13 13 23 15 15 17 13 13 25 18 18 20 1 1 1 12 12 36 19 19 22 2 4 4 4 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 24 24 24 25 25 25 10 7 9 9 11 15 15 10 13 13 4 12 12 11 18 18 14 17 17 6 19 19 5 8 8 16 24 24 20 22 22 16 26 26 21 27 27 14 28 28 21 29 29 23 30 30 25 31 31 23 32 32 17 33 33 25 34 34 20 35 35 12 36 37 36 37 37 22 38 38 102.8442 122.8071 118.898 118.2906 122.4544 120.2067 117.3389 122.6767 119.2995 118.0197 115.0144 122.6552 122.2257 121.8103 120.1106 118.079 119.0696 119.6328 121.2961 115.7102 121.8448 122.2968 122.8204 122.6707 112.9589 118.7522 123.1125 118.1326 119.2549 119.1781 121.5657 120.9755 118.4133 120.6104 120.7024 120.7374 118.5595 120.6723 118.6172 120.704 120.2766 118.8271 120.8953 120.5517 120.8606 118.5871 119.2735 121.8913 118.8333 120.3012 118.7797 120.9183 120.2689 118.7628 120.9683 120.8355 118.4563 120.7078 120.467 118.6152 120.9177 110.6088 106.7024 105.8078 111.5368 113.8128 107.9703 120.389 118.6579 120.9522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 7 7 7 7 9 9 5 5 9 9 5 5 7 7 4 4 15 15 4 4 11 11 10 10 13 13 8 8 13 13 8 8 10 10 2 2 4 4 6 6 18 18 6 6 11 11 4 4 17 17 4 4 14 14 2 2 6 6 7 7 24 24 7 7 7 16 16 16 6 6 22 22 6 6 20 20 9 9 26 26 5 5 27 27 9 9 29 29 8 8 30 30 10 10 31 31 13 13 32 32 13 13 34 34 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 7 7 10 10 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 24 24 24 24 24 24 20 20 20 20 22 22 22 22 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 4 12 6 19 11 15 11 15 2 12 2 12 14 17 14 17 3 8 3 8 21 27 21 27 11 18 11 18 2 19 2 19 20 22 20 22 16 24 16 24 3 5 3 5 23 30 23 30 16 26 16 26 21 29 21 29 25 31 25 31 14 28 14 28 1 36 37 1 36 37 23 32 23 32 25 34 25 34 12 28 12 28 17 33 17 33 15 33 15 33 20 35 20 35 22 38 22 38 18 35 18 35 19 38 19 38 90.4741 -93.1724 -92.513 91.8173 -2.0777 177.8336 178.6886 -1.4001 -2.9153 -179.2862 176.3228 -0.0481 -179.7798 0.6552 0.9516 -178.6133 104.7084 -89.1645 -75.2053 90.9217 1.1704 -178.5344 -178.9139 1.3814 2.2717 -177.8203 -178.4879 1.4201 4.2092 179.8574 -175.0405 0.6078 -0.6655 179.7445 178.6102 -0.9798 -177.046 3.5617 -0.9526 179.6551 -106.151 87.6982 73.9393 -92.2116 -1.1689 178.5442 178.7425 -1.5444 -0.8571 179.4838 178.7003 -0.9588 0.3241 179.948 -179.2309 0.393 175.5364 -3.9504 0.1527 -179.3341 1.0595 -179.856 -179.5177 -0.4331 -121.3249 120.0873 -2.3729 59.2792 -59.3086 178.2312 -0.3398 179.9923 179.2401 -0.4279 0.6232 -179.5986 -178.957 0.8212 -0.1568 -179.2222 179.4949 0.4295 -0.1709 179.9313 179.5402 -0.3576 -0.5807 179.3148 179.8033 -0.3012 0.1476 -179.9137 -179.5719 0.3667 -0.5404 179.7958 178.9622 -0.7016 0.6129 -179.3243 -179.7264 0.3364 0.1488 179.8048 -179.6244 0.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16110 NPrTT= 81954 LenC2= 14521 LenP2D= 46227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 2.74D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00938 0.01218 0.01492 0.01544 0.01588 0.01668 0.01709 0.01732 0.01736 0.01793 0.01838 0.01850 0.01929 0.01974 0.01985 0.01993 0.01999 0.02022 0.02081 0.02093 0.02095 0.02109 0.02113 0.02146 0.02176 0.02205 0.02235 0.02243 0.02304 0.02773 0.04881 0.06711 0.07354 0.10447 0.13802 0.15207 0.15791 0.15883 0.15993 0.15995 0.15996 0.15997 0.15998 0.16000 0.16000 0.16006 0.16012 0.16025 0.16115 0.17507 0.21054 0.22069 0.22130 0.22241 0.22518 0.22909 0.23102 0.23431 0.23597 0.24246 0.24549 0.24766 0.24869 0.24919 0.25405 0.25979 0.26629 0.28782 0.30779 0.31259 0.32767 0.32923 0.33332 0.33738 0.34649 0.34679 0.34684 0.34730 0.34769 0.34840 0.34848 0.34859 0.34866 0.34883 0.34954 0.36939 0.37720 0.38620 0.38793 0.39560 0.39797 0.39841 0.40207 0.40809 0.41154 0.41733 0.41948 0.45135 0.47886 0.48063 0.48692 0.49054 0.49347 0.49557 0.50202 0.50825 0.95978 RFO step: Lambda=-6.04505277D-08. 1 2 0.00152217 0.00000076 0.00000046 0.00000022 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 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 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 3.90094 3.50797 3.50231 2.39313 2.72314 2.72253 2.74785 2.88350 2.65695 2.71795 2.71536 2.74875 2.66212 2.88553 2.65545 2.70758 2.70379 2.63816 2.71515 2.82847 2.70679 2.70886 2.62265 2.07097 2.69127 2.06889 2.07054 2.63522 2.07114 2.69361 2.06906 2.69978 2.06847 2.63528 2.07145 2.06884 2.63491 2.07158 2.06900 2.07749 2.07169 2.06867 1.74861 2.15675 2.06584 2.05922 2.21825 2.08532 1.97904 2.15470 2.07665 2.05040 2.06143 2.09513 2.12324 2.20890 2.08308 1.99111 2.08433 2.09593 2.10254 2.08288 2.07481 2.12275 2.08504 2.08135 2.04435 2.07618 2.14661 2.06039 2.08685 2.08906 2.10686 2.10971 2.07212 2.10118 2.12507 2.06945 2.08859 2.11222 2.06669 2.10368 2.10140 2.07372 2.10780 2.12184 2.07367 2.08763 2.10133 2.09172 2.09006 2.10209 2.07477 2.10609 2.09013 2.08711 2.10592 2.11131 2.07002 2.10161 2.09425 2.08506 2.10387 1.94190 1.79512 1.80229 1.97099 1.98294 1.95393 2.09085 2.08584 2.10638 1.52254 -1.70593 -1.48665 1.73326 -0.17021 3.01076 3.02900 -0.07322 -0.05313 -3.10637 3.03105 -0.02219 3.13851 0.02641 0.05127 -3.06082 2.23325 -1.31065 -0.94569 1.79360 0.06649 -3.08835 -3.04088 0.08746 0.12339 -3.03316 -3.07743 0.04920 0.02546 3.08651 -3.05773 0.00332 -0.00589 -3.11629 3.08001 -0.03039 -3.07503 0.07066 -0.02346 3.12223 -2.17902 1.36400 0.97686 -1.76331 -0.05625 3.09445 3.07218 -0.06031 -0.03519 3.12646 3.07679 -0.04475 0.02976 -3.13685 -3.08202 0.03455 3.08632 -0.04211 0.02491 -3.10352 0.04121 -3.13712 -3.10428 0.00058 -1.78339 2.49138 0.24168 1.36227 -0.64615 -2.89584 -0.03229 3.13281 3.07778 -0.04030 0.03008 -3.13519 -3.07995 0.03796 -0.01171 -3.11579 3.10949 0.00541 -0.00970 3.12427 -3.13791 -0.00393 -0.03879 3.11050 3.12832 -0.00557 0.01814 -3.12234 -3.13263 0.01007 -0.02585 3.13211 3.10260 -0.02263 0.02679 -3.11593 -3.13874 0.00173 -0.00183 3.12321 -3.11932 0.00572 -0.00004 0.00002 0.00000 -0.00007 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00004 0.00016 0.00007 0.00025 0.00013 0.00005 0.00023 -0.00008 -0.00012 -0.00007 -0.00011 0.00002 -0.00001 0.00001 -0.00003 -0.00015 -0.00020 -0.00005 -0.00011 0.00024 0.00006 0.00020 0.00002 -0.00011 0.00008 -0.00021 -0.00002 -0.00004 -0.00006 0.00008 0.00006 0.00011 -0.00001 0.00011 -0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00022 -0.00010 -0.00019 -0.00006 -0.00034 0.00019 0.00008 -0.00011 -0.00006 -0.00012 0.00011 -0.00005 -0.00002 0.00001 -0.00011 0.00010 -0.00004 -0.00003 -0.00001 -0.00008 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00006 0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00024 0.00007 -0.00002 -0.00004 -0.00008 0.00004 0.00003 0.00009 -0.00002 -0.00007 0.00001 -0.00015 0.00012 0.00005 0.00002 -0.00007 -0.00003 -0.00003 0.00006 0.00005 -0.00017 0.00013 -0.00006 -0.00010 0.00013 -0.00008 -0.00005 0.00012 -0.00002 -0.00001 0.00003 0.00001 0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00003 0.00006 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00009 0.00001 0.00008 0.00002 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00006 0.00002 0.00004 -0.00005 0.00028 0.00007 0.00010 -0.00020 -0.00011 -0.00008 0.00002 0.00007 -0.00008 0.00070 0.00050 0.00106 0.00092 -0.00010 0.00018 -0.00030 -0.00001 -0.00081 -0.00059 -0.00062 -0.00040 0.00007 0.00003 -0.00011 -0.00016 0.00069 0.00059 0.00041 0.00031 -0.00004 0.00000 0.00021 0.00025 -0.00046 -0.00021 -0.00054 -0.00028 -0.00066 -0.00053 -0.00059 -0.00046 0.00035 0.00040 0.00029 0.00033 0.00082 0.00111 0.00060 0.00089 0.00074 0.00083 0.00049 0.00058 0.00005 -0.00007 0.00027 0.00016 0.00041 0.00024 0.00046 0.00029 0.00001 0.00007 -0.00004 0.00002 0.00038 0.00040 0.00024 0.00026 -0.00030 -0.00029 -0.00058 -0.00057 -0.00002 -0.00018 0.00022 0.00026 0.00011 0.00051 -0.00019 -0.00018 -0.00024 -0.00022 0.00002 0.00000 0.00006 0.00005 -0.00021 -0.00022 -0.00003 -0.00004 0.00008 -0.00008 0.00004 -0.00012 -0.00006 0.00010 -0.00012 0.00004 0.00012 0.00005 0.00024 0.00017 0.00013 0.00001 0.00011 -0.00002 -0.00004 0.00002 -0.00006 0.00001 -0.00025 -0.00013 -0.00024 -0.00011 3.90060 3.50816 3.50238 2.39302 2.72309 2.72241 2.74796 2.88345 2.65692 2.71796 2.71525 2.74886 2.66208 2.88551 2.65544 2.70750 2.70380 2.63818 2.71511 2.82844 2.70677 2.70880 2.62271 2.07097 2.69130 2.06887 2.07055 2.63517 2.07115 2.69361 2.06904 2.69975 2.06845 2.63524 2.07145 2.06885 2.63492 2.07158 2.06901 2.07750 2.07171 2.06867 1.74886 2.15682 2.06582 2.05918 2.21817 2.08536 1.97907 2.15479 2.07662 2.05033 2.06144 2.09498 2.12336 2.20896 2.08310 1.99105 2.08430 2.09590 2.10260 2.08293 2.07464 2.12288 2.08498 2.08125 2.04448 2.07611 2.14656 2.06051 2.08683 2.08904 2.10689 2.10973 2.07217 2.10111 2.12505 2.06946 2.08860 2.11225 2.06675 2.10359 2.10142 2.07371 2.10778 2.12184 2.07369 2.08762 2.10123 2.09174 2.09014 2.10211 2.07480 2.10604 2.09014 2.08713 2.10589 2.11135 2.07005 2.10155 2.09427 2.08510 2.10382 1.94218 1.79519 1.80239 1.97080 1.98283 1.95384 2.09087 2.08591 2.10629 1.52324 -1.70543 -1.48559 1.73419 -0.17031 3.01095 3.02870 -0.07323 -0.05394 -3.10697 3.03044 -0.02259 3.13858 0.02644 0.05116 -3.06098 2.23393 -1.31006 -0.94528 1.79391 0.06645 -3.08835 -3.04067 0.08771 0.12292 -3.03337 -3.07797 0.04892 0.02480 3.08598 -3.05832 0.00286 -0.00553 -3.11589 3.08030 -0.03006 -3.07421 0.07177 -0.02285 3.12313 -2.17828 1.36482 0.97735 -1.76273 -0.05621 3.09438 3.07245 -0.06015 -0.03478 3.12669 3.07725 -0.04446 0.02977 -3.13679 -3.08206 0.03457 3.08669 -0.04171 0.02515 -3.10326 0.04091 -3.13741 -3.10485 0.00001 -1.78342 2.49120 0.24190 1.36253 -0.64604 -2.89534 -0.03248 3.13263 3.07755 -0.04052 0.03010 -3.13518 -3.07989 0.03801 -0.01192 -3.11601 3.10946 0.00537 -0.00963 3.12419 -3.13787 -0.00405 -0.03885 3.11060 3.12820 -0.00553 0.01826 -3.12229 -3.13239 0.01025 -0.02571 3.13212 3.10270 -0.02265 0.02674 -3.11591 -3.13880 0.00174 -0.00208 3.12308 -3.11956 0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.006450 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.237834e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 24 7 10 11 5 7 9 11 15 8 10 13 12 11 18 14 17 19 16 24 20 22 16 26 21 27 28 21 29 23 30 25 31 23 32 33 25 34 35 36 37 38 2.0643 1.8563 1.8533 1.2664 1.441 1.4407 1.4541 1.5259 1.406 1.4383 1.4369 1.4546 1.4087 1.527 1.4052 1.4328 1.4308 1.3961 1.4368 1.4968 1.4324 1.4335 1.3878 1.0959 1.4242 1.0948 1.0957 1.3945 1.096 1.4254 1.0949 1.4287 1.0946 1.3945 1.0962 1.0948 1.3943 1.0962 1.0949 1.0994 1.0963 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 7 4 4 11 8 8 10 2 2 4 6 6 11 4 4 14 2 2 6 3 3 5 7 7 16 6 6 20 9 9 16 5 5 21 12 12 14 9 9 21 8 8 23 10 10 25 13 13 23 15 15 17 13 13 25 18 18 20 1 1 1 12 12 36 19 19 22 2 4 4 4 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 24 24 24 25 25 25 10 7 9 9 11 15 15 10 13 13 4 12 12 11 18 18 14 17 17 6 19 19 5 8 8 16 24 24 20 22 22 16 26 26 21 27 27 14 28 28 21 29 29 23 30 30 25 31 31 23 32 32 17 33 33 25 34 34 20 35 35 12 36 37 36 37 37 22 38 38 100.1882 123.5728 118.3637 117.9845 127.0962 119.4798 113.3905 123.455 118.9831 117.4792 118.1112 120.0421 121.6527 126.5609 119.3519 114.0823 119.4232 120.0881 120.4669 119.3401 118.878 121.6243 119.4642 119.2527 117.1328 118.9564 122.9916 118.0516 119.5674 119.6941 120.714 120.8777 118.7235 120.3888 121.7578 118.5705 119.6674 121.0213 118.4127 120.5321 120.4012 118.8152 120.7678 121.5728 118.8128 119.6124 120.3972 119.8469 119.7516 120.4407 118.8754 120.6699 119.7556 119.5824 120.6606 120.9694 118.6035 120.4131 119.9919 119.4652 120.5429 111.2625 102.8527 103.2638 112.9297 113.6142 111.9518 119.7969 119.5098 120.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 7 7 7 7 9 9 5 5 9 9 5 5 7 7 4 4 15 15 4 4 11 11 10 10 13 13 8 8 13 13 8 8 10 10 2 2 4 4 6 6 18 18 6 6 11 11 4 4 17 17 4 4 14 14 2 2 6 6 7 7 24 24 7 7 7 16 16 16 6 6 22 22 6 6 20 20 9 9 26 26 5 5 27 27 9 9 29 29 8 8 30 30 10 10 31 31 13 13 32 32 13 13 34 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 7 7 10 10 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 11 11 11 11 18 18 18 18 14 14 14 14 17 17 17 17 19 19 19 19 16 16 16 16 24 24 24 24 24 24 20 20 20 20 22 22 22 22 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 4 12 6 19 11 15 11 15 2 12 2 12 14 17 14 17 3 8 3 8 21 27 21 27 11 18 11 18 2 19 2 19 20 22 20 22 16 24 16 24 3 5 3 5 23 30 23 30 16 26 16 26 21 29 21 29 25 31 25 31 14 28 14 28 1 36 37 1 36 37 23 32 23 32 25 34 25 34 12 28 12 28 17 33 17 33 15 33 15 33 20 35 20 35 22 38 22 38 18 35 18 35 19 38 19 87.235 -97.7424 -85.1787 99.3087 -9.7523 172.5039 173.5489 -4.1949 -3.044 -177.9822 173.6665 -1.2716 179.8233 1.5134 2.9378 -175.3721 127.9557 -75.0946 -54.1842 102.7655 3.8096 -176.9495 -174.2298 5.0111 7.0697 -173.7875 -176.3239 2.819 1.459 176.8441 -175.195 0.1901 -0.3373 -178.5501 176.4715 -1.7413 -176.1863 4.0487 -1.3441 178.8909 -124.8485 78.1513 55.9699 -101.0304 -3.2232 177.2988 176.0227 -3.4553 -2.0164 179.1328 176.287 -2.5638 1.7053 -179.7285 -176.5869 1.9794 176.833 -2.4129 1.4271 -177.8188 2.3614 -179.7436 -177.862 0.0331 -102.1809 142.7453 13.8473 78.0521 -37.0217 -165.9197 -1.8502 179.4967 176.3439 -2.3091 1.7236 -179.633 -176.4683 2.1751 -0.6712 -178.5217 178.1606 0.31 -0.556 179.0077 -179.7887 -0.225 -2.2223 178.2188 179.2397 -0.3192 1.0394 -178.8968 -179.4867 0.5771 -1.4808 179.4568 177.7658 -1.2966 1.5348 -178.5297 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.2037999999997 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.569732 0.000000 7.025540 2.942151 0.000000 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4.130575 1.440701 2.539353 3.584704 0.000000 7.300673 3.165528 2.413550 3.452698 2.604822 1.438277 3.718290 0.000000 5.419436 4.182732 4.838931 1.454100 2.486337 5.059845 2.481137 4.707325 0.000000 5.569348 1.853340 4.089907 3.593788 3.721991 1.436906 2.845692 2.532188 4.881967 0.000000 6.686269 2.819798 1.266390 2.656569 1.525884 2.648902 3.164795 1.526958 3.940696 3.143670 0.000000 2.956776 2.837066 5.521154 2.488024 3.823472 4.668469 1.408736 5.028319 2.863664 3.709809 4.572380 0.000000 7.976522 4.186663 4.822787 5.062994 4.738312 1.454578 4.860912 2.492366 6.185014 2.471709 3.944220 5.784933 0.000000 4.775853 4.688012 6.080724 2.492845 3.796102 5.859456 2.834831 5.791136 1.432789 5.408161 5.143890 2.458819 6.911931 0.000000 7.339650 4.537481 2.922914 2.459168 1.405995 4.560036 3.799350 3.466656 2.825765 5.042806 2.451237 4.942280 5.670109 4.257990 0.000000 3.582063 4.171047 6.356823 2.860699 4.300605 5.696851 2.451282 5.918452 2.453573 4.933684 5.390846 1.436793 6.738051 1.387848 5.108452 0.000000 6.741458 5.326733 5.098609 2.499518 2.856330 5.840186 3.794580 5.205044 1.430783 5.945062 4.368781 4.292663 6.891796 2.485739 2.438061 3.756486 0.000000 8.692315 4.563225 2.945179 4.528515 3.460557 2.454503 5.026166 1.405204 5.606575 3.791914 2.461155 6.328835 2.832953 6.795125 3.847268 7.093650 5.809711 0.000000 5.625626 2.807659 5.458623 4.684032 5.033966 2.473327 3.702885 3.804480 5.827727 1.396053 4.539411 4.136414 2.841929 6.081206 6.355766 5.364464 6.997889 4.923139 0.000000 9.277125 5.337642 5.095632 5.826563 5.228580 2.494727 5.915759 2.858332 6.861120 3.784814 4.375838 6.941907 1.432369 7.745010 5.867150 7.775940 7.314124 2.442078 4.273001 0.000000 7.580309 5.469919 4.319456 2.866226 2.472419 5.645510 4.302120 4.711076 2.451761 6.019657 3.798335 5.143282 6.684826 3.759475 1.424159 4.902807 1.394496 5.068003 7.230524 6.891175 0.000000 7.983962 4.679156 6.051249 5.878638 5.831448 2.497280 5.390061 3.801924 6.942598 2.828115 5.143484 6.038276 1.433468 7.426851 6.874629 7.028961 7.811783 4.265520 2.442341 2.490767 7.797019 0.000000 9.591230 5.488423 4.333570 5.613781 4.716801 2.857630 5.989112 2.470586 6.622020 4.290712 3.807128 7.178080 2.453657 7.704116 5.096202 7.938664 6.847256 1.425398 5.121062 1.394531 6.185917 3.763592 0.000000 2.064286 3.174222 6.433525 3.877868 5.092468 5.209653 2.553647 5.851960 4.358711 3.959880 5.555337 1.496764 6.203141 3.802045 6.316341 2.515419 5.786533 7.215307 3.937567 7.513716 6.619048 6.152685 7.950641 0.000000 6.937758 4.150908 6.317557 5.729911 5.959135 2.872560 4.925817 4.309636 6.796151 2.451211 5.386328 5.339597 2.460896 7.067828 7.169692 6.429058 7.864528 5.119806 1.428663 3.767475 8.038998 1.394333 4.912076 5.162297 0.000000 5.483702 5.783216 6.995387 3.480108 4.666242 6.854321 3.930699 6.743546 2.182462 6.462665 6.091231 3.454479 7.841033 1.095912 4.881735 2.160080 2.699129 7.653684 7.095286 8.603515 4.088295 8.345529 8.531208 4.674506 8.017522 0.000000 8.222268 5.108024 2.658684 3.445271 2.155860 4.828060 4.684445 3.527720 3.920496 5.514450 2.575070 5.917005 5.848745 5.352516 1.094808 6.178022 3.426312 3.568409 6.875471 5.827834 2.184104 7.165363 4.843835 7.231407 7.606084 5.958539 0.000000 3.476514 5.018686 7.422539 3.956201 5.396201 6.603535 3.434286 6.939732 3.450291 5.738927 6.463333 2.182435 7.564998 2.161406 6.177633 1.095681 4.643840 8.127008 5.965275 8.655034 5.877004 7.701979 8.910895 2.685880 6.984434 2.498868 7.254515 0.000000 7.233908 6.304350 6.173468 3.485259 3.952175 6.841548 4.660359 6.257958 2.181743 6.914040 5.463292 4.912100 7.828295 2.699794 3.439496 4.082735 1.096001 6.811223 7.886623 8.229023 2.170148 8.689782 7.783002 6.371157 8.721915 2.448373 4.341658 4.783708 0.000000 9.199272 5.142470 2.709822 4.793323 3.512174 3.442836 5.506760 2.157871 5.771614 4.680297 2.593601 6.860964 3.927684 7.078881 3.539461 7.533675 5.742458 1.094898 5.899905 3.429063 4.778570 5.359902 2.184698 7.858977 6.189630 7.877870 2.972103 8.603731 6.724711 0.000000 4.877844 2.915218 6.050035 5.003462 5.560064 3.461060 3.789829 4.688754 6.077402 2.160582 5.186625 3.916526 3.936036 6.124298 6.934069 5.197225 7.362820 5.898944 1.094588 5.366398 7.734394 3.430143 6.189431 3.337443 2.188890 7.128675 7.534496 5.650538 8.204074 6.825899 0.000000 10.140987 6.314157 6.168993 6.830923 6.286656 3.482853 6.882678 3.954432 7.801660 4.653228 5.471070 7.822693 2.183963 8.621292 6.879331 8.626208 8.238091 3.442314 4.897386 1.096165 7.840206 2.707965 2.169282 8.317673 4.097397 9.441619 6.823037 9.451514 9.104325 4.342235 5.972578 0.000000 8.599537 6.520857 4.987274 3.960710 3.453519 6.541652 5.396108 5.508528 3.449404 7.030057 4.631017 6.211817 7.499896 4.649676 2.183164 5.878073 2.168002 5.645261 8.257122 7.544954 1.094785 8.667990 6.713555 7.693890 9.005682 4.793978 2.506520 6.801401 2.513459 5.191979 8.799257 8.450301 0.000000 8.989736 5.774937 6.967695 6.874631 6.789244 3.482994 6.442353 4.671731 7.872670 3.924294 6.093400 7.044367 2.182013 8.340985 7.744999 7.969136 8.677414 4.888997 3.441783 2.703605 8.636906 1.096235 4.092395 7.129661 2.166440 9.210983 7.980672 8.600034 9.517818 5.965092 4.342624 2.456924 9.453709 0.000000 10.653928 6.542211 5.011448 6.502429 5.509983 3.952254 6.995914 3.451433 7.420877 5.385145 4.642284 8.197504 3.450614 8.555594 5.666838 8.889369 7.481580 2.183078 6.190110 2.166858 6.698821 4.653508 1.094870 9.019186 5.887580 9.323424 5.258533 9.870635 8.369334 2.505000 7.265252 2.510070 7.076536 4.797679 0.000000 2.545488 4.148743 7.400553 4.615069 5.904001 5.841115 3.401975 6.603240 4.877347 4.620807 6.442716 2.175101 6.663080 4.074175 7.072431 2.710503 6.285728 7.921232 4.354837 7.982588 7.245418 6.438150 8.535111 1.099361 5.388164 4.784289 8.031130 2.497529 6.742845 8.621018 3.701729 8.695890 8.298588 7.324504 9.594166 0.000000 2.549819 2.656359 6.145213 4.155111 5.157557 4.666296 2.721491 5.453912 4.935249 3.293240 5.312646 2.181000 5.610260 4.627692 6.490346 3.450812 6.349530 6.833386 3.109161 6.980172 7.007982 5.469230 7.500360 1.096292 4.389891 5.582445 7.302070 3.747328 7.055724 7.548777 2.381836 7.760902 8.101077 6.455144 8.589930 1.819763 0.000000 7.258429 4.993117 7.378187 6.640126 6.981650 3.967113 5.730430 5.404217 7.633968 3.435626 6.456755 5.938549 3.456918 7.753932 8.207768 6.993493 8.757266 6.188569 2.186354 4.655528 9.022144 2.168053 5.886777 5.534375 1.094693 8.665213 8.679501 7.411117 9.564838 7.265481 2.511150 4.800500 10.000423 2.507958 6.811853 5.591433 4.743045 0.000000 0.2527250 0.1326923 0.1013438 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= 272 273 273 274 274 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 16110 NPrTT= 81954 LenC2= 14432 LenP2D= 45690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 3.08D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 274 274 274 274 274 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1331.09288101529 -1330.63515751105 0.457723504237 -1331.11829935904 -0.483141847987 -1331.45774485613 -0.339445497086 -1331.44204304386 0.015701812266 -1331.46455704005 -0.022513996196 -1331.47494763959 -0.010390599534 -1331.47520049057 -0.000252850976 -1331.47526787540 -0.000067384831 -1331.47528399044 -0.000016115047 -1331.47528553571 -0.000001545267 -1331.47528577080 -0.000000235088 -1331.47528581335 -0.000000042548 -1331.47528581919 -0.000000005847 -1331.47528581948 -0.000000000283 -1331.47528581948 -0.000000000004 -1331.47528581951 -0.000000000030 -1331.47528582 17 1.318327980757e+03 -7.506530951178e+03 2.658801350078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=842467796. IVT= 265721 IEndB= 265721 NGot= 939524096 MDV= 108752986 LenX= 108752986 LenY= 108671320 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= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.97064805e-01 -1.37962393e-01 -2.29013724e+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 34 35 36 37 38 35 16 8 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 -0.018000844 0.009788601 0.010053542 -0.008589567 0.026475136 0.045400396 0.007432095 -0.030530550 0.083641306 0.001523656 -0.002141212 -0.000581871 -0.001407186 0.010684841 0.003048582 -0.001312402 -0.002176427 0.000038262 -0.004198015 -0.016439975 -0.008711032 -0.006122275 0.009551689 0.002982481 -0.011555219 -0.005096415 -0.009332847 0.011399420 -0.009589691 -0.006880888 -0.002777525 0.015426312 -0.063317382 -0.013799022 0.007471982 -0.008880829 0.012529946 0.003502283 -0.008995399 -0.001192325 -0.015546916 -0.004080075 -0.002194379 -0.015423476 -0.002977758 0.000892814 0.012455417 0.000642765 -0.010989237 0.009828113 -0.006799901 0.011514588 -0.010773812 -0.002562511 0.007322952 0.016451369 -0.008355023 0.003091564 0.014597435 -0.006622228 0.009195086 -0.012991961 0.004977488 0.011111976 -0.012353844 -0.003308772 0.000447640 -0.016066310 0.004922322 0.022187353 0.007700312 -0.006569273 -0.009521647 0.014286040 0.000763603 -0.002579837 -0.001063698 -0.001992415 0.002628909 -0.000529054 0.001697946 -0.001726890 0.001580299 -0.000557347 -0.003215747 -0.001351578 -0.002487964 -0.001841913 -0.002200067 0.001660497 -0.002597117 0.000826458 0.002340303 0.003696594 0.000805862 -0.002362067 -0.000942626 -0.003624113 -0.001292084 0.003351359 0.000963822 -0.001939815 0.003042770 -0.002155346 -0.001145025 -0.003675313 -0.000717809 0.001900873 -0.004538640 -0.005012094 -0.002578665 0.001409003 0.003388378 -0.001739193 0.083641306 0.013615803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.50631378893 -1331.50636255625 -0.000048767321 -1331.50636133911 0.000001217137 -1331.50636320944 -0.000001870328 -1331.50636329896 -0.000000089525 -1331.50636332084 -0.000000021877 -1331.50636332265 -0.000000001813 -1331.50636332287 -0.000000000215 -1331.50636332291 -0.000000000038 -1331.50636332291 -0.000000000004 -1331.50636332 10 1.316828521604e+03 -7.413230898336e+03 2.613003307446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=842467796. IVT= 265721 IEndB= 265721 NGot= 939524096 MDV= 108752986 LenX= 108752986 LenY= 108671320 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= 40755 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.04148 -0.00097 0.08396 -0.04125 -0.03715 0.04045 -0.01369 -0.00068 0.00160 -0.02091 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21565 0.76935 1.13998 1.33655 1.16441 0.37597 0.55175 0.39144 0.02869 0.02765 0.02675 0.74107 1.22728 0.97923 1.00497 1.07590 0.93018 1.79024 1.80917 1.79526 0.21183 0.20892 0.21155 0.59956 0.83993 0.65631 0.26298 0.81254 0.55380 1.13255 0.85911 0.97619 0.88820 1.31277 1.01168 1.03592 0.41241 0.32506 0.22973 1.17434 0.81369 0.75012 0.49037 0.87042 0.90347 0.83095 -0.08282 -0.01304 0.03294 1.17437 0.81373 0.75536 0.42726 0.85782 0.92230 0.81420 -0.05794 -0.06406 0.07767 1.17434 0.81369 0.75077 0.48893 0.87368 0.90932 0.82300 -0.16582 0.08558 0.06248 1.17443 0.81361 0.73744 0.64297 0.83862 0.91047 0.80757 0.23442 0.28339 0.16198 1.17436 0.81373 0.75522 0.42537 0.87830 0.90805 0.81034 -0.02503 -0.10545 0.08129 1.17435 0.81380 0.75614 0.44648 0.86101 0.92674 0.81837 -0.13274 -0.12865 0.01973 1.17442 0.81372 0.73990 0.59708 0.82084 0.93513 0.81044 0.12734 0.16609 0.17933 1.17462 0.81366 0.78012 0.50789 0.89543 0.72162 0.83670 0.10031 0.19886 0.07327 1.17438 0.81389 0.75651 0.38983 0.86594 0.89559 0.82680 -0.14443 -0.15056 -0.01885 1.17436 0.81380 0.75582 0.44398 0.87515 0.91982 0.81015 -0.18664 -0.09828 0.06103 1.17438 0.81396 0.75309 0.57145 0.86619 0.92736 0.82212 0.16849 0.14441 0.21022 1.17439 0.81397 0.75441 0.57329 0.86794 0.92456 0.81553 0.18227 0.07911 0.19776 1.17438 0.81400 0.75210 0.56543 0.86141 0.93562 0.81813 0.15389 0.10401 0.17295 1.17438 0.81398 0.75311 0.57573 0.87314 0.91295 0.82777 0.21530 0.08049 0.21654 1.17439 0.81397 0.75418 0.57132 0.86772 0.93505 0.80517 0.06426 0.19385 0.20434 1.17440 0.81400 0.75618 0.53845 0.87748 0.92709 0.80543 0.07558 0.09779 0.14345 1.17438 0.81398 0.75307 0.57593 0.88648 0.91160 0.81424 0.17194 0.11957 0.22017 1.17440 0.81411 0.75475 0.53150 0.85185 0.94632 0.81156 0.06989 0.14493 0.14658 1.17439 0.81398 0.75373 0.56909 0.89334 0.90914 0.80791 0.20703 0.08502 0.21991 1.17440 0.81412 0.75454 0.52766 0.88334 0.92392 0.80290 0.11746 0.08150 0.16591 1.17442 0.81405 0.72018 0.92466 0.84150 0.90665 0.85183 0.25471 0.15028 0.23729 1.17440 0.81412 0.75386 0.53636 0.86556 0.93900 0.80566 0.05268 0.13431 0.17946 0.51481 0.24056 0.51364 0.22883 0.51427 0.23929 0.51515 0.23735 0.51396 0.23164 0.51468 0.24521 0.51509 0.24051 0.51497 0.24744 0.51500 0.24033 0.51509 0.24857 0.50989 0.20141 0.50911 0.19718 0.51486 0.24831 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 Br S O 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 -0.028197 0.289265 -0.183621 0.229560 0.279299 0.184022 -0.604900 0.283822 0.444767 -0.364292 -0.102476 0.590892 0.430820 -0.451661 -0.383226 -0.351911 -0.443394 -0.384269 -0.209843 -0.441359 -0.245896 -0.433539 -0.245732 -0.875570 -0.255406 0.244633 0.257525 0.246441 0.247496 0.254398 0.240110 0.244400 0.237592 0.244679 0.236339 0.288702 0.293702 0.236831 0.00000 6.71179861e-01 -1.32301277e-01 -2.53672813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7060 -0.3363 -6.4477 6.6781 -146.6510 -144.4254 -172.1061 10.0759 3.8528 -0.7248 7.7431 9.9688 -17.7119 10.0759 3.8528 -0.7248 190.1951 -168.2795 -80.8718 74.1776 -87.0273 -102.6097 28.8068 -26.0387 -62.3660 2.0611 -6386.7394 -4243.6634 -1305.2464 517.4253 158.7339 599.6383 -206.7288 146.7291 -80.2278 -1840.9593 -1240.3226 -1017.2143 -93.2763 114.9137 181.5250 0 -1331.5063633 6.88E-9 2.023E-5 5.7568397,7.4115262,-13.1683659,7.4912122,2.8644564,-0.5388451 C01 [X(C22H13Br1O1S1)] 0.6711799 -0.1323013 -2.5367281 @ 0.000026192 -0.000002074 -0.000023887 -0.000005421 0.000011817 -0.000000696 -0.000002043 0.000023832 -0.000067751 0.000053077 0.000026414 0.000042833 0.000001615 -0.000014705 0.000019835 -0.000052104 0.000008475 0.000029413 -0.000068136 -0.000021698 -0.000045927 -0.000006451 -0.000011028 0.000028194 -0.000039624 0.000000581 -0.000030906 0.000054105 -0.000005182 -0.000019661 0.000009594 -0.000017686 0.000011892 0.000033407 0.000024527 0.000010834 0.000035545 0.000022314 -0.000026508 0.000011994 -0.000026702 0.000009122 0.000014785 -0.000003550 0.000001875 0.000008160 0.000002449 0.000012130 0.000018849 -0.000018122 0.000008409 -0.000004956 -0.000007793 -0.000004450 -0.000027738 0.000023990 0.000009495 -0.000007245 -0.000009454 0.000008699 -0.000017798 0.000010750 -0.000009104 -0.000002930 -0.000015118 0.000013213 0.000001916 0.000019274 -0.000003447 -0.000051149 -0.000018296 0.000047122 -0.000011092 -0.000006343 0.000008371 -0.000004102 0.000003211 0.000001678 -0.000002535 0.000004433 -0.000000389 -0.000006524 -0.000007594 -0.000003505 0.000003497 -0.000002002 -0.000003643 0.000003513 0.000006053 -0.000000933 0.000006090 -0.000003993 0.000006099 -0.000000708 -0.000002287 -0.000003883 0.000001118 -0.000001603 -0.000004192 -0.000005871 0.000006885 -0.000003830 0.000005090 0.000004763 -0.000003574 0.000008414 -0.000004790 -0.000007809 0.000012777 -0.000000362 -0.000003196 0.000006690 0.000000615 -0.000001924 392.2037999999997 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000290026 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H13BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2037999999997 0 1 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19596.inp" -scrdir="/scratch/" chk=000290026-Freq.chk nprocshared=4 mem=3GB #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 000290026 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 79 32 16 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 78.9183361 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000050 0.119893 0.028022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.8926980166 285 659 285 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2037999999997 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.283107 0.000000 7.289997 3.532178 0.000000 5.068274 2.835825 3.633710 0.000000 6.213939 3.143633 2.415171 1.441025 0.000000 6.848494 2.847691 3.609627 3.800016 3.466748 0.000000 3.889862 1.856338 4.130575 1.440701 2.539352 3.584704 0.000000 7.300672 3.165528 2.413549 3.452698 2.604823 1.438277 3.718290 0.000000 5.419436 4.182732 4.838931 1.454100 2.486337 5.059845 2.481136 4.707325 0.000000 5.569347 1.853340 4.089907 3.593788 3.721990 1.436906 2.845692 2.532187 4.881966 0.000000 6.686269 2.819798 1.266391 2.656569 1.525885 2.648901 3.164794 1.526957 3.940697 3.143670 0.000000 2.956775 2.837067 5.521155 2.488024 3.823472 4.668470 1.408736 5.028320 2.863664 3.709809 4.572380 0.000000 7.976522 4.186663 4.822787 5.062994 4.738313 1.454578 4.860912 2.492366 6.185015 2.471709 3.944219 5.784933 0.000000 4.775853 4.688013 6.080724 2.492846 3.796102 5.859456 2.834831 5.791136 1.432789 5.408161 5.143890 2.458820 6.911931 0.000000 7.339650 4.537481 2.922914 2.459168 1.405996 4.560035 3.799349 3.466655 2.825765 5.042806 2.451238 4.942280 5.670109 4.257990 0.000000 3.582062 4.171047 6.356823 2.860699 4.300605 5.696851 2.451282 5.918452 2.453574 4.933683 5.390846 1.436793 6.738051 1.387848 5.108453 0.000000 6.741457 5.326733 5.098609 2.499518 2.856330 5.840186 3.794579 5.205044 1.430783 5.945061 4.368782 4.292663 6.891797 2.485739 2.438061 3.756486 0.000000 8.692314 4.563225 2.945178 4.528515 3.460557 2.454503 5.026166 1.405204 5.606575 3.791914 2.461155 6.328836 2.832954 6.795125 3.847268 7.093650 5.809712 0.000000 5.625626 2.807659 5.458624 4.684033 5.033966 2.473327 3.702886 3.804480 5.827727 1.396054 4.539411 4.136414 2.841929 6.081206 6.355766 5.364464 6.997888 4.923139 0.000000 9.277125 5.337642 5.095631 5.826562 5.228580 2.494727 5.915759 2.858332 6.861120 3.784814 4.375837 6.941907 1.432369 7.745011 5.867149 7.775940 7.314123 2.442078 4.273001 0.000000 7.580309 5.469919 4.319456 2.866225 2.472419 5.645509 4.302119 4.711076 2.451761 6.019656 3.798336 5.143282 6.684826 3.759475 1.424159 4.902807 1.394496 5.068002 7.230524 6.891174 0.000000 7.983962 4.679156 6.051249 5.878638 5.831448 2.497280 5.390061 3.801924 6.942598 2.828115 5.143484 6.038276 1.433467 7.426851 6.874628 7.028961 7.811783 4.265520 2.442341 2.490767 7.797019 0.000000 9.591230 5.488423 4.333570 5.613781 4.716801 2.857630 5.989112 2.470586 6.622020 4.290712 3.807128 7.178080 2.453658 7.704117 5.096202 7.938664 6.847257 1.425398 5.121061 1.394530 6.185917 3.763592 0.000000 2.064286 3.174222 6.433526 3.877869 5.092468 5.209653 2.553647 5.851960 4.358711 3.959880 5.555337 1.496764 6.203140 3.802045 6.316341 2.515418 5.786533 7.215307 3.937567 7.513716 6.619048 6.152685 7.950641 0.000000 6.937758 4.150909 6.317558 5.729911 5.959136 2.872561 4.925818 4.309637 6.796151 2.451212 5.386329 5.339598 2.460896 7.067828 7.169693 6.429058 7.864529 5.119807 1.428663 3.767476 8.038998 1.394334 4.912077 5.162298 0.000000 5.483702 5.783217 6.995388 3.480108 4.666242 6.854321 3.930699 6.743547 2.182462 6.462664 6.091231 3.454479 7.841034 1.095912 4.881735 2.160080 2.699129 7.653684 7.095286 8.603515 4.088296 8.345529 8.531209 4.674506 8.017522 0.000000 8.222267 5.108023 2.658683 3.445270 2.155859 4.828060 4.684444 3.527720 3.920496 5.514449 2.575070 5.917005 5.848745 5.352516 1.094807 6.178022 3.426312 3.568409 6.875470 5.827833 2.184104 7.165363 4.843835 7.231406 7.606084 5.958539 0.000000 3.476514 5.018686 7.422540 3.956202 5.396201 6.603536 3.434287 6.939732 3.450291 5.738927 6.463333 2.182436 7.564999 2.161406 6.177634 1.095682 4.643840 8.127009 5.965275 8.655034 5.877004 7.701979 8.910896 2.685880 6.984434 2.498867 7.254515 0.000000 7.233908 6.304350 6.173468 3.485259 3.952175 6.841548 4.660358 6.257958 2.181743 6.914040 5.463292 4.912100 7.828295 2.699794 3.439496 4.082736 1.096001 6.811222 7.886623 8.229022 2.170148 8.689782 7.783002 6.371157 8.721915 2.448374 4.341658 4.783708 0.000000 9.199272 5.142470 2.709822 4.793323 3.512175 3.442836 5.506761 2.157871 5.771615 4.680297 2.593601 6.860965 3.927684 7.078881 3.539460 7.533676 5.742458 1.094898 5.899906 3.429062 4.778570 5.359902 2.184698 7.858977 6.189631 7.877870 2.972103 8.603732 6.724711 0.000000 4.877844 2.915218 6.050035 5.003462 5.560064 3.461060 3.789829 4.688754 6.077402 2.160582 5.186625 3.916526 3.936035 6.124299 6.934069 5.197225 7.362820 5.898945 1.094588 5.366398 7.734394 3.430144 6.189431 3.337443 2.188890 7.128675 7.534496 5.650539 8.204074 6.825899 0.000000 10.140986 6.314156 6.168993 6.830923 6.286656 3.482853 6.882678 3.954431 7.801659 4.653228 5.471069 7.822693 2.183963 8.621293 6.879330 8.626207 8.238091 3.442315 4.897386 1.096165 7.840205 2.707965 2.169281 8.317673 4.097397 9.441619 6.823036 9.451514 9.104325 4.342236 5.972577 0.000000 8.599536 6.520857 4.987274 3.960710 3.453519 6.541652 5.396108 5.508528 3.449404 7.030056 4.631017 6.211817 7.499897 4.649676 2.183164 5.878073 2.168002 5.645260 8.257122 7.544954 1.094785 8.667989 6.713555 7.693890 9.005683 4.793979 2.506520 6.801401 2.513458 5.191979 8.799257 8.450300 0.000000 8.989736 5.774937 6.967695 6.874632 6.789244 3.482994 6.442353 4.671731 7.872670 3.924294 6.093399 7.044367 2.182013 8.340985 7.744999 7.969136 8.677415 4.888998 3.441782 2.703606 8.636906 1.096235 4.092395 7.129661 2.166440 9.210983 7.980673 8.600034 9.517818 5.965093 4.342624 2.456924 9.453709 0.000000 10.653927 6.542210 5.011447 6.502429 5.509983 3.952254 6.995914 3.451433 7.420877 5.385145 4.642283 8.197504 3.450614 8.555594 5.666838 8.889369 7.481581 2.183078 6.190110 2.166858 6.698821 4.653507 1.094870 9.019186 5.887580 9.323424 5.258533 9.870635 8.369334 2.505000 7.265251 2.510070 7.076536 4.797680 0.000000 2.545488 4.148744 7.400554 4.615069 5.904001 5.841115 3.401975 6.603240 4.877347 4.620807 6.442716 2.175101 6.663080 4.074175 7.072431 2.710503 6.285728 7.921232 4.354838 7.982588 7.245418 6.438150 8.535111 1.099361 5.388164 4.784288 8.031130 2.497529 6.742845 8.621019 3.701730 8.695890 8.298588 7.324504 9.594166 0.000000 2.549819 2.656359 6.145213 4.155111 5.157556 4.666296 2.721491 5.453913 4.935249 3.293240 5.312646 2.181000 5.610260 4.627692 6.490346 3.450811 6.349529 6.833386 3.109161 6.980171 7.007982 5.469231 7.500360 1.096292 4.389891 5.582445 7.302070 3.747329 7.055724 7.548778 2.381836 7.760902 8.101077 6.455144 8.589930 1.819764 0.000000 7.258429 4.993117 7.378187 6.640127 6.981651 3.967113 5.730431 5.404217 7.633968 3.435627 6.456755 5.938550 3.456918 7.753933 8.207768 6.993493 8.757266 6.188569 2.186354 4.655529 9.022145 2.168054 5.886777 5.534375 1.094693 8.665213 8.679501 7.411117 9.564839 7.265482 2.511150 4.800500 10.000423 2.507958 6.811853 5.591434 4.743046 0.000000 C22H13BrOS 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 0 392.2037999999997 AuxInfo=1/0/N:23,21,25,20,17,22,18,15,19,14,16,24,13,9,12,8,5,10,6,4,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:38BrSO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHH/rB:;;;s4;;s2s4;s6;s4;s2s6;s3s5s8;s7;s6;s9;s5;s12s14;s9;s8;s10;s13;s15s17;s13;s18s20;s1s12;s19s22;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2527250 0.1326923 0.1013438 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= 16110 NPrTT= 81954 LenC2= 14432 LenP2D= 45690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 285 RedAO= T EigKep= 3.08D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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= 274 274 274 274 274 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1331.15247309909 -1330.62257709796 0.529896001136 -1331.02491676021 -0.402339662255 -1330.28117547320 0.743741287017 -1331.48764272621 -1.206467253010 -1331.46497107911 0.022671647097 -1331.46128873343 0.003682345680 -1331.50437538883 -0.043086655400 -1331.50631632311 -0.001940934284 -1331.50633648543 -0.000020162322 -1331.50634617656 -0.000009691128 -1331.50634669381 -0.000000517251 -1331.50634676138 -0.000000067564 -1331.50634678192 -0.000000020539 -1331.50634678361 -0.000000001689 -1331.50634678373 -0.000000000129 -1331.50634678370 0.000000000032 -1331.50634678 17 1.316828695314e+03 -7.413231291309e+03 2.613003551195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 266185 IEndB= 266185 NGot= 402653184 MDV= 402485150 LenX= 402485150 LenY= 402403484 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652515 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= 810000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.05D+03 1.14D+01. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.83D+02 1.99D+00. 114 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.25D+00 9.01D-02. 114 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 6.79D-04 2.21D-03. 97 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.36D-07 3.60D-05. 25 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.66D-11 6.74D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 8.70D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 582 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.012 -25.313 320.602 -10.358 13.631 181.431 738.706 -135.729 686.638 -53.003 62.135 402.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8552.600S 2018-04-12T21:10:32.000+02:00 -88.11059 -18.75221 -9.99979 -9.96123 -9.96006 -9.95533 -9.94688 -9.94543 -9.94313 -9.93920 -9.93780 -9.93490 -9.93359 -9.93053 -9.92787 -9.92748 -9.92733 -9.92686 -9.92510 -9.92460 -9.92429 -9.92412 -9.92380 -9.92319 -7.71168 -5.73470 -5.72996 -5.72095 -0.94964 -0.82646 -0.81723 -0.78392 -0.76997 -0.75306 -0.74414 -0.72245 -0.70528 -0.69861 -0.69263 -0.67443 -0.65177 -0.63059 -0.59985 -0.58439 -0.57633 -0.56880 -0.55537 -0.55144 -0.49770 -0.48503 -0.48282 -0.47519 -0.46434 -0.46203 -0.44001 -0.42668 -0.42474 -0.41603 -0.40843 -0.39828 -0.39420 -0.39183 -0.38430 -0.37628 -0.37501 -0.37092 -0.36568 -0.36007 -0.35408 -0.34773 -0.34659 -0.32960 -0.32015 -0.31975 -0.31615 -0.31489 -0.30424 -0.29906 -0.27099 -0.26704 -0.24789 -0.24221 -0.24039 -0.23514 -0.22383 -0.22170 -0.21445 -0.19591 -0.11066 -0.09111 -0.07878 -0.07002 -0.05876 -0.03959 -0.03407 -0.02994 0.01050 0.01313 0.02571 0.03799 0.04507 0.05246 0.06383 0.08715 0.09526 0.09929 0.10300 0.10697 0.10839 0.11437 0.11755 0.12364 0.12473 0.13092 0.13816 0.13938 0.14955 0.15367 0.16998 0.17866 0.18031 0.18650 0.19272 0.20121 0.20897 0.21168 0.21345 0.21872 0.22371 0.22881 0.23554 0.23970 0.25088 0.25341 0.25863 0.26060 0.26738 0.27112 0.28041 0.28619 0.29230 0.30017 0.30241 0.31584 0.31610 0.32350 0.32760 0.32930 0.33599 0.33903 0.34335 0.34616 0.35168 0.35456 0.35753 0.36402 0.36750 0.37052 0.37254 0.37419 0.38045 0.38642 0.39394 0.39642 0.39820 0.40197 0.40438 0.40885 0.41398 0.41683 0.42029 0.42836 0.42956 0.43484 0.43795 0.44432 0.45251 0.46461 0.46824 0.47122 0.48390 0.48940 0.49773 0.49957 0.50608 0.51846 0.52293 0.53090 0.54896 0.55646 0.56283 0.57223 0.57720 0.58056 0.59264 0.60927 0.61681 0.61982 0.62306 0.63422 0.64107 0.64618 0.64842 0.67633 0.69314 0.69754 0.70510 0.72335 0.73467 0.74504 0.76092 0.77659 0.79290 0.79538 0.81828 0.82790 0.84089 0.86633 0.87945 0.90305 0.91729 0.93750 0.94329 0.94845 0.95380 0.95746 0.97114 0.97812 0.98521 0.99058 0.99571 0.99960 1.01408 1.03846 1.09765 1.11462 1.12622 1.14350 1.15424 1.16265 1.17834 1.18619 1.20114 1.21535 1.22815 1.23730 1.25393 1.26133 1.26927 1.29031 1.34729 1.41270 1.43018 1.45374 1.47644 1.72701 5.14795 5.24265 5.26279 6.40062 7.66586 22.23102 22.33747 22.47031 22.47433 22.54610 22.55132 22.56746 22.57471 22.58483 22.60222 22.60765 22.61474 22.66650 22.67035 22.67813 22.70114 22.71761 22.72988 22.75450 22.76928 22.78201 22.80365 41.56589 191.94860 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 Br S O 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 -0.028173 0.289319 -0.183660 0.229968 0.279049 0.183926 -0.605151 0.283772 0.444569 -0.364272 -0.102325 0.590923 0.430733 -0.451511 -0.383259 -0.352007 -0.443305 -0.384257 -0.209705 -0.441283 -0.245871 -0.433430 -0.245745 -0.875624 -0.255408 0.244578 0.257575 0.246460 0.247480 0.254378 0.240051 0.244394 0.237596 0.244643 0.236331 0.288703 0.293712 0.236824 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 Br S O C C C C C C C C C C C C C C C C C C C C C C -0.028173 0.289319 -0.183660 0.229968 0.279049 0.183926 -0.605151 0.283772 0.444569 -0.364272 -0.102325 0.590923 0.430733 -0.206933 -0.125684 -0.105547 -0.195825 -0.129878 0.030346 -0.196889 -0.008275 -0.188787 -0.009414 -0.293210 -0.018584 0.00000 -9.28929893e-01 -6.78475294e-02 -2.45675637e+00 3.66011879e+02 -2.53128731e+01 3.20601832e+02 -1.03583261e+01 1.36310258e+01 1.81430754e+02 -7.3096 -3.4311 -0.0010 0.0016 0.0018 7.3977 12.0958 23.4989 41.0739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0689 23.2319 41.0526 52.6574 73.3332 117.0236 143.8704 160.1085 188.5131 203.0762 208.9785 230.4384 252.9761 278.1555 297.1572 301.1185 314.7905 346.3607 391.2933 415.9792 442.6006 463.4257 465.4998 470.3963 479.4136 493.7872 512.0873 520.8871 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