Gaussian 09 GINC-KIMIK2032 CBGUSER 000208318 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.03389999999985 0 1 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30390.inp" -scrdir="/scratch/" chk=000208318.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 000208318 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 79 16 16 14 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 16 16 16 13 12 15 6 11 12 12 15 16 7 8 17 9 18 19 10 20 21 10 22 23 24 25 13 14 15 26 27 28 29 30 31 1.8862 1.216 1.2093 1.5068 1.4062 1.4478 1.4097 1.4473 1.4897 1.5435 1.5435 1.1264 1.5392 1.0994 1.1094 1.5392 1.1094 1.0994 1.5446 1.1029 1.1037 1.1038 1.1029 1.372 1.4909 1.4565 1.106 1.1036 1.106 1.1074 1.1032 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 12 12 15 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 4 4 13 2 2 4 1 1 11 11 11 11 26 26 27 3 3 5 5 5 5 29 29 30 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 11 12 12 15 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 14 4 5 5 11 15 15 26 27 28 27 28 28 5 13 13 29 30 31 30 31 31 121.4949 117.4534 121.0517 125.1374 116.0782 118.7844 113.1018 113.1022 107.519 105.6742 108.6585 108.6542 104.487 112.1903 111.1406 112.5663 109.8886 106.6408 104.49 111.1429 112.1879 109.8889 112.5657 106.6382 107.2991 111.0357 110.5561 110.7505 110.9171 106.329 107.3019 110.5542 111.036 110.9158 110.7508 106.3287 119.7659 119.8069 120.4272 121.0518 122.3394 116.6088 121.0693 114.5203 124.4104 110.879 114.8511 110.8887 106.7934 106.1652 106.7872 118.2697 128.7045 113.0258 109.6768 110.4779 110.4789 108.8605 108.8636 108.4406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 15 15 16 16 12 12 16 16 12 12 12 15 15 15 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 14 14 4 4 4 13 13 13 1 1 11 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 8 17 7 8 17 13 14 13 14 2 5 2 5 2 4 2 4 3 13 3 13 29 30 31 29 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 15 1 15 26 27 28 26 27 28 3 5 3 5 -119.947 119.9671 0.0126 60.0483 -60.0375 -179.9921 -179.9899 0.0149 0.0149 -179.9803 0.0046 -179.9953 180.0 0.0 179.9942 -0.0059 -0.0017 179.9982 179.9967 -0.0026 -0.0075 179.9931 -179.9198 60.0793 -59.9145 0.0841 -119.9168 120.0894 -156.1136 81.6476 -37.6483 -31.8672 -154.106 86.5981 84.5812 -37.6577 -156.9536 156.0968 37.6281 -81.6645 31.8506 -86.6181 154.0893 -84.6006 156.9307 37.6381 19.531 -101.6241 140.6055 141.5232 20.3681 -97.4023 -99.7833 139.0616 21.2912 -19.4878 -140.5613 101.6697 99.8312 -21.2424 -139.0113 -141.4786 97.4478 -20.3212 -0.0271 120.8183 -121.364 121.3075 -117.8472 -0.0294 -120.8738 -0.0284 117.7893 179.9778 -0.0252 -0.027 179.9699 121.1653 0.0041 -121.1562 -58.8298 -179.991 58.8486 0.0165 -179.9842 -179.9806 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7406 LenP2D= 24763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.48D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00265 0.00503 0.00579 0.00814 0.01005 0.01047 0.01197 0.01348 0.01507 0.01829 0.01868 0.01900 0.02038 0.02290 0.04075 0.04166 0.04274 0.04529 0.04821 0.04933 0.05098 0.05423 0.05635 0.05807 0.06259 0.06624 0.06696 0.06857 0.07277 0.07284 0.07349 0.07580 0.07621 0.08535 0.09527 0.11204 0.15351 0.15891 0.16008 0.16025 0.16064 0.16115 0.17373 0.18778 0.19425 0.21453 0.23851 0.24171 0.24967 0.25000 0.25021 0.25300 0.25574 0.26385 0.26685 0.27665 0.28005 0.28713 0.29214 0.30859 0.32351 0.32696 0.32914 0.33011 0.33026 0.33088 0.33164 0.33266 0.33272 0.33321 0.33332 0.33358 0.33376 0.33609 0.33747 0.34071 0.34468 0.36571 0.36864 0.39897 0.42193 0.47565 0.54413 0.67971 0.73871 0.98183 RFO step: Lambda=-3.31096187D-07. 1 2 3 0.00101905 0.00000114 0.00000000 0.00000058 0.00000010 0.00000010 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 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 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 3.67154 2.39039 2.38602 2.84348 2.67179 2.69811 2.65673 2.70847 2.80000 2.93330 2.93358 2.07736 2.94179 2.08760 2.08010 2.94213 2.08019 2.08764 2.97284 2.08915 2.08511 2.08508 2.08913 2.62292 2.86552 2.75924 2.08686 2.07126 2.08681 2.07720 2.08272 2.08275 2.14461 2.02313 2.11544 2.19825 2.02350 2.06144 2.02051 2.01983 1.85707 1.82224 1.86698 1.86735 1.79454 1.95768 1.91263 1.96840 1.93184 1.89716 1.79502 1.91238 1.95786 1.93190 1.96824 1.89688 1.85751 1.93243 1.93464 1.92398 1.94987 1.86650 1.85720 1.93456 1.93257 1.94995 1.92408 1.86657 2.08102 2.12298 2.07919 2.13806 2.10555 2.03957 2.11122 2.00812 2.16384 1.91277 2.00364 1.91256 1.88558 1.85807 1.88549 2.11332 2.20161 1.96825 1.87030 1.91909 1.91922 1.93269 1.93264 1.89014 -2.07735 2.06546 -0.00598 1.06572 -1.07466 3.13709 -3.14138 -0.00004 -0.00133 3.14000 0.00322 -3.14141 -3.13692 0.00164 3.13791 -0.00071 -0.00203 -3.14065 -3.14107 -0.00047 -0.00116 3.13944 3.13934 1.03762 -1.04211 -0.00073 -2.10245 2.10100 -2.93926 1.22451 -0.88426 -0.69759 -2.81700 1.35741 1.27802 -0.84139 -2.95017 2.93858 0.88339 -1.22499 0.69650 -1.35869 2.81611 -1.27884 2.94916 0.84078 0.42415 -1.66687 2.54779 2.53625 0.44523 -1.62330 -1.61723 2.57494 0.50641 -0.42109 -2.54459 1.66994 1.62027 -0.50323 -2.57188 -2.53363 1.62606 -0.44260 -0.00191 2.11176 -2.09844 2.09458 -2.07493 -0.00195 -2.11583 -0.00216 2.07082 3.14055 0.00003 -0.00079 -3.14131 2.12209 -0.00319 -2.12819 -1.01976 3.13814 1.01314 0.00080 -3.13974 3.14137 0.00083 0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00010 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00007 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00006 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00008 -0.00007 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00004 -0.00003 -0.00004 -0.00004 -0.00006 0.00006 -0.00006 0.00007 0.00007 -0.00006 0.00007 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00026 -0.00002 -0.00009 0.00015 -0.00004 -0.00001 -0.00007 -0.00003 0.00002 -0.00005 -0.00005 0.00008 0.00006 -0.00005 -0.00002 0.00005 -0.00001 -0.00005 0.00000 -0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00012 -0.00002 -0.00003 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-0.00014 -0.00017 -0.00018 -0.00030 -0.00032 -0.00033 -0.00029 -0.00031 -0.00032 0.00003 0.00011 0.00012 -0.00005 0.00003 0.00004 -0.00004 0.00005 0.00005 0.00013 -0.00014 -0.00007 -0.00034 0.00032 0.00038 0.00034 0.00053 0.00059 0.00055 0.00023 -0.00034 0.00049 -0.00009 0.00058 0.00005 0.00020 -0.00037 0.00003 -0.00012 0.00013 0.00000 -0.00005 0.00009 0.00004 -0.00011 -0.00014 0.00012 -0.00001 -0.00012 0.00004 0.00012 0.00001 0.00005 0.00002 0.00002 0.00004 -0.00006 0.00003 0.00023 0.00003 0.00008 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00007 0.00006 0.00020 -0.00022 0.00002 -0.00009 -0.00022 -0.00005 -0.00011 0.00009 0.00046 0.00014 -0.00045 0.00014 -0.00001 0.00025 -0.00005 0.00020 0.00004 -0.00041 0.00026 -0.00001 -0.00006 -0.00001 0.00018 -0.00013 0.00001 -0.00005 0.00000 -0.00001 -0.00014 0.00017 -0.00003 0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00000 0.00010 -0.00009 0.00004 -0.00019 0.00014 0.00007 0.00016 -0.00014 0.00002 0.00003 -0.00015 0.00043 -0.00016 -0.00027 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-0.00015 -0.00023 -0.00028 -0.00002 -0.00010 -0.00015 0.00015 0.00025 0.00022 0.00026 0.00036 0.00034 0.00038 0.00049 0.00046 -0.00021 -0.00032 -0.00033 -0.00007 -0.00018 -0.00018 -0.00008 -0.00020 -0.00020 0.00045 0.00022 0.00033 0.00010 -0.00137 -0.00151 -0.00135 -0.00125 -0.00139 -0.00124 0.00054 0.00016 0.00076 0.00038 3.67185 2.39042 2.38613 2.84325 2.67177 2.69799 2.65680 2.70844 2.79997 2.93334 2.93358 2.07733 2.94171 2.08767 2.08007 2.94206 2.08022 2.08771 2.97285 2.08916 2.08513 2.08509 2.08913 2.62289 2.86555 2.75934 2.08687 2.07131 2.08680 2.07719 2.08272 2.08277 2.14464 2.02305 2.11550 2.19833 2.02338 2.06147 2.02049 2.01960 1.85712 1.82217 1.86694 1.86770 1.79456 1.95739 1.91273 1.96841 1.93199 1.89717 1.79509 1.91237 1.95762 1.93207 1.96827 1.89687 1.85750 1.93254 1.93457 1.92400 1.94980 1.86651 1.85719 1.93449 1.93266 1.94991 1.92411 1.86658 2.08096 2.12293 2.07929 2.13801 2.10564 2.03953 2.11127 2.00799 2.16392 1.91282 2.00370 1.91247 1.88562 1.85811 1.88539 2.11354 2.20152 1.96812 1.87033 1.91908 1.91929 1.93269 1.93257 1.89012 -2.07702 2.06611 -0.00567 1.06614 -1.07392 3.13749 3.14039 -0.00134 -0.00284 3.13860 0.00214 -3.13940 -3.13791 0.00373 3.13942 -0.00223 -0.00053 3.14101 -3.14112 -0.00015 -0.00120 3.13976 3.13925 1.03751 -1.04223 -0.00083 -2.10257 2.10087 -2.93893 1.22496 -0.88372 -0.69763 -2.81693 1.35758 1.27832 -0.84098 -2.94965 2.93827 0.88284 -1.22535 0.69642 -1.35900 2.81599 -1.27898 2.94878 0.84058 0.42432 -1.66678 2.54783 2.53609 0.44499 -1.62358 -1.61725 2.57484 0.50626 -0.42094 -2.54434 1.67017 1.62053 -0.50286 -2.57155 -2.53325 1.62654 -0.44214 -0.00212 2.11144 -2.09877 2.09452 -2.07512 -0.00214 -2.11590 -0.00235 2.07063 3.14099 0.00025 -0.00046 -3.14120 2.12072 -0.00470 -2.12954 -1.02102 3.13675 1.01191 0.00134 -3.13959 -3.14106 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000025 0.005830 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.955690e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 16 16 16 13 12 15 6 11 12 12 15 16 7 8 17 9 18 19 10 20 21 10 22 23 24 25 13 14 15 26 27 28 29 30 31 1.9429 1.2649 1.2626 1.5047 1.4138 1.4278 1.4059 1.4333 1.4817 1.5522 1.5524 1.0993 1.5567 1.1047 1.1007 1.5569 1.1008 1.1047 1.5732 1.1055 1.1034 1.1034 1.1055 1.388 1.5164 1.4601 1.1043 1.0961 1.1043 1.0992 1.1021 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 12 12 15 4 4 4 7 7 8 6 6 6 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 4 4 13 2 2 4 1 1 11 11 11 11 26 26 27 3 3 5 5 5 5 29 29 30 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 11 12 12 15 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 14 14 4 5 5 11 15 15 26 27 28 27 28 28 5 13 13 29 30 31 30 31 31 122.8773 115.9167 121.2059 125.9502 115.9379 118.1118 115.7666 115.7279 106.4024 104.4068 106.9699 106.9915 102.8196 112.1666 109.5858 112.7809 110.6865 108.6991 102.8468 109.5712 112.1773 110.6898 112.7719 108.6833 106.4276 110.7199 110.8467 110.236 111.7191 106.9427 106.4098 110.842 110.7282 111.7241 110.2418 106.9465 119.2334 121.6378 119.1287 122.5019 120.6392 116.8587 120.9639 115.057 123.979 109.5934 114.8 109.5816 108.036 106.4597 108.0304 121.0844 126.1429 112.7726 107.1602 109.9557 109.9634 110.735 110.7319 108.2973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 12 12 12 6 6 12 12 6 6 11 11 15 15 16 16 12 12 16 16 12 12 12 15 15 15 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 4 4 14 14 4 4 4 13 13 13 1 1 11 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 15 15 15 7 8 17 7 8 17 13 14 13 14 2 5 2 5 2 4 2 4 3 13 3 13 29 30 31 29 30 31 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 1 15 1 15 26 27 28 26 27 28 3 5 3 -119.0236 118.3422 -0.3427 61.061 -61.5733 179.7418 180.0124 -0.0025 -0.0765 179.9086 0.1848 -179.9893 -179.7322 0.0937 179.7889 -0.0405 -0.1165 180.0542 -179.9701 -0.027 -0.0666 179.8765 179.8711 59.4514 -59.7084 -0.042 -120.4617 120.3784 -168.4071 70.1595 -50.6646 -39.9687 -161.4021 77.7738 73.2251 -48.2083 -169.0324 168.3684 50.6145 -70.1866 39.9065 -77.8474 161.3515 -73.2719 168.9742 48.1731 24.302 -95.5046 145.9774 145.3162 25.5096 -93.0084 -92.6603 147.5332 29.0151 -24.1269 -145.7944 95.6806 92.8347 -28.8328 -147.3579 -145.1663 93.1662 -25.3589 -0.1093 120.995 -120.2319 120.0107 -118.885 -0.1119 -121.2279 -0.1236 118.6495 179.94 0.0019 -0.0454 -179.9835 121.5868 -0.1829 -121.9363 -58.4282 179.8021 58.0488 0.0456 -179.8941 -180.013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.03389999999985 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.935830 0.000000 3.093454 4.585732 0.000000 4.160196 2.321859 4.099719 0.000000 4.142551 2.302165 2.283620 2.431359 0.000000 5.385429 2.785376 5.605224 1.506754 3.800114 0.000000 6.394446 2.951890 6.348918 2.545136 4.401353 1.543497 0.000000 6.394325 2.951651 6.349022 2.545155 4.401361 1.543512 2.460102 0.000000 7.735474 3.818974 7.709237 3.777252 5.648179 2.437229 1.539183 2.483789 0.000000 7.735494 3.818590 7.709199 3.777245 5.648029 2.437297 2.483738 1.539190 1.544646 0.000000 2.847992 3.590053 3.638189 1.406175 2.805042 2.541931 3.641178 3.641338 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6.971078 6.655768 5.611226 1.769192 1.780475 0.000000 5.221564 3.785728 2.247713 4.502784 2.089201 5.814528 6.318812 6.321166 7.650659 7.651561 4.739586 3.349337 3.935916 6.224456 2.490556 1.099209 6.599224 6.633590 5.722629 5.724709 6.638341 8.482380 8.009694 8.008957 8.484795 6.581288 6.911507 6.578305 0.000000 6.047460 2.676350 3.552179 4.072504 2.127153 5.087684 5.596437 5.195860 6.693236 6.482211 4.756291 2.730347 4.407066 6.246029 3.227419 1.102126 6.021867 6.185025 4.919526 4.395278 5.539439 7.647426 6.966311 6.654110 7.373269 6.848927 6.702936 6.612874 1.811291 0.000000 6.048832 2.681394 3.550745 4.074435 2.127264 5.090229 5.194115 5.605511 6.484146 6.699637 4.758123 2.732329 4.408029 6.248429 3.227008 1.102145 6.022828 5.531992 4.394447 4.931315 6.196795 7.372705 6.657987 6.972529 7.654622 6.616045 6.706577 6.849535 1.811273 1.786648 0.000000 0.6981056 0.2426674 0.1899481 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7875 NPrTT= 39426 LenC2= 7391 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.41D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -700.207169736530 -699.874227208637 0.332942527894 -700.480057998984 -0.605830790347 -700.571310862630 -0.091252863646 -700.613316063329 -0.042005200699 -700.620311145847 -0.006995082518 -700.621104645132 -0.000793499285 -700.621181513816 -0.000076868684 -700.621186173907 -0.000004660091 -700.621187303109 -0.000001129203 -700.621187472204 -0.000000169095 -700.621187487396 -0.000000015192 -700.621187489201 -0.000000001804 -700.621187489497 -0.000000000296 -700.621187489525 -0.000000000028 -700.621187489511 0.000000000014 -700.621187490 16 6.889430244520e+02 -3.876585023540e+03 1.362757584145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.77756979e+00 9.36344316e-01 -3.66102202e-03 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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016977418 0.016672017 0.000825026 0.043748143 -0.051318199 -0.002342872 -0.076309213 -0.015115705 0.000888955 -0.006424873 0.003131835 0.000178824 0.005505168 0.002747093 -0.000043383 -0.005620681 0.001109785 0.000042742 -0.003500200 -0.006772854 -0.008548575 -0.003160405 -0.007329508 0.008261796 0.008907798 -0.001299814 -0.009287237 0.009275026 -0.001829257 0.008963433 0.011586836 -0.007687611 -0.000419935 -0.036719257 0.048647177 0.002127490 -0.001430242 -0.011500500 -0.000338208 0.004545625 0.019640768 0.000500767 0.068785165 0.003922685 -0.001076911 -0.003427129 -0.000387328 0.000045629 0.001133241 -0.020495863 -0.000610730 -0.000687648 0.003699487 -0.002039634 0.000444591 0.004772408 0.004366885 0.000352067 0.005034311 -0.004107812 -0.000591563 0.003579990 0.002270128 0.000788215 0.001628846 -0.000193424 0.000092930 0.000308990 -0.000870308 0.000102063 0.000257401 0.000893647 0.000821212 0.001607680 0.000266254 -0.001232760 -0.001045945 0.000572331 -0.007058893 0.000394456 0.000123730 -0.001287758 -0.001021138 -0.000583987 0.004949170 0.006117645 0.000113005 0.001689297 0.001273119 -0.000324575 0.001701490 0.001258029 0.000346949 0.076309213 0.015305576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.635192430506 -700.635204417058 -0.000011986551 -700.635204176425 0.000000240632 -700.635204510664 -0.000000334238 -700.635204531910 -0.000000021247 -700.635204534832 -0.000000002921 -700.635204535055 -0.000000000223 -700.635204535098 -0.000000000043 -700.635204535117 -0.000000000019 -700.635204535 9 6.884248532451e+02 -3.857279743575e+03 1.353357949874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782811. IVT= 130347 IEndB= 130347 NGot= 939524096 MDV= 771280134 LenX= 771280134 LenY= 771243212 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= 18336 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 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 -18.752834 -18.746079 -14.082628 -14.065996 -10.048567 -10.020344 -9.999145 -9.966482 -9.960400 -9.927818 -9.927472 -9.901577 -9.901511 -9.899899 -9.899770 -0.992836 -0.958478 -0.904091 -0.866325 -0.790272 -0.765441 -0.722681 -0.695775 -0.656625 -0.650926 -0.644058 -0.595537 -0.582334 -0.545880 -0.517704 -0.516996 -0.480188 -0.446631 -0.440480 -0.431506 -0.415958 -0.410722 -0.402326 -0.387506 -0.381752 -0.377740 -0.376266 -0.374885 -0.358881 -0.358701 -0.352110 -0.336751 -0.325673 -0.307924 -0.305209 -0.297891 -0.295619 -0.283580 -0.270410 -0.257912 -0.239835 -0.237103 -0.215090 -0.206867 -0.080578 -0.054527 -0.044268 0.035075 0.045978 0.046847 0.047905 0.054734 0.074261 0.085239 0.087747 0.091697 0.094912 0.105729 0.110055 0.118746 0.124315 0.133243 0.139501 0.157776 0.158954 0.164600 0.167645 0.169846 0.175438 0.189235 0.193610 0.197776 0.207006 0.207780 0.220424 0.227346 0.235500 0.235619 0.253415 0.255656 0.261769 0.264193 0.271322 0.277561 0.282594 0.285439 0.292420 0.310210 0.314859 0.320358 0.337137 0.342422 0.352374 0.364534 0.371043 0.374439 0.387301 0.388663 0.396197 0.402394 0.415079 0.424329 0.434576 0.440081 0.443097 0.456835 0.462728 0.467950 0.480358 0.495422 0.502659 0.506726 0.517918 0.524437 0.558878 0.573257 0.628198 0.638146 0.680821 0.690117 0.700629 0.711213 0.746862 0.794686 0.796197 0.818936 0.837031 0.856965 0.886498 0.895834 0.913455 0.917567 0.931395 0.940580 0.957137 0.975544 1.003112 1.006257 1.019621 1.055099 1.064110 1.077488 1.093829 1.108350 1.115747 1.137758 1.141136 1.149826 1.182220 1.221372 1.252475 1.262092 1.269857 1.289989 1.385929 1.457611 1.472699 1.529912 1.718959 1.724831 7.981118 22.305787 22.394162 22.486461 22.539015 22.563773 22.595160 22.603694 22.606608 22.654696 22.676714 22.694811 31.474299 31.515450 41.561782 41.568957 29.116943 29.117086 22.045845 22.044612 15.958254 15.956426 15.957383 15.954746 15.958821 15.954873 15.956956 15.959518 15.958002 15.956968 15.957056 2.228724 2.534027 2.148135 2.178982 1.201676 1.257513 1.308783 1.374534 1.663761 1.401471 1.593028 1.771370 1.622657 1.440508 1.325819 1.483053 1.229236 1.165768 0.968984 1.489063 1.544798 1.016346 1.089881 1.776708 1.080909 1.324071 1.205571 1.774098 1.589990 1.294244 1.560349 1.609752 1.397975 1.300790 1.267930 1.253263 1.311187 1.108962 1.153747 0.851204 2.302315 2.078638 2.442872 1.636247 1.874313 1.526741 2.204737 0.667447 0.447283 1.023962 1.385833 1.632580 1.195320 1.502151 1.296293 1.050616 1.272930 1.479109 0.998537 1.271653 1.181867 1.229977 1.826024 1.177391 1.831104 2.095179 1.158478 1.517868 0.945583 1.384017 1.192232 1.378536 1.558694 1.591916 1.660971 1.383754 1.356589 1.767987 1.790632 1.225100 1.564593 1.348797 1.431326 1.319520 1.309777 1.490836 1.584781 1.442277 1.949425 1.948750 1.775147 1.418995 2.090713 1.453367 1.361128 1.665889 2.308374 1.747363 2.161347 1.351259 1.821391 2.788271 2.404181 1.983170 2.390543 1.079175 1.827292 2.915902 1.866977 2.745309 1.620536 3.293360 2.245542 1.872424 2.456754 2.002498 1.642380 2.045494 2.304391 2.282254 2.342371 2.277774 2.465163 2.579776 2.637471 2.933406 2.511561 2.813588 2.860124 2.691845 2.854546 2.878772 2.763262 3.069781 2.944827 2.777288 2.843181 3.037805 2.823739 2.580188 2.910912 2.613451 2.627787 2.761979 3.123137 2.586316 2.757380 2.533198 2.797495 2.876206 3.020775 2.825166 2.752256 2.843920 3.458258 4.113250 2.822205 3.698281 5.223781 5.227016 3.521612 57.403869 57.398821 57.417962 57.400996 57.394408 57.411650 57.408866 57.388450 57.370747 57.374346 57.386192 80.073617 80.070247 105.843074 105.842942 6.884248532451D+02 PT2290.600S 2017-11-10T08:36:13.000+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 Br O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.055657 -0.230015 -0.206886 -0.259979 -0.240334 0.025703 -0.491277 -0.491365 -0.436281 -0.436334 0.495936 0.227552 -0.506179 -0.801002 0.297382 -0.607946 0.165652 0.225218 0.271590 0.271651 0.225216 0.223912 0.223041 0.223077 0.223930 0.275194 0.229970 0.275209 0.274078 0.248807 0.248820 0.00000 -10.02034 -9.99915 -9.96648 -9.96040 -9.92782 -9.92747 -9.90158 -9.90151 -9.89990 -9.89977 -0.99284 -0.95848 -0.90409 -0.86632 -0.79027 -0.76544 -0.72268 -0.69577 -0.65663 -0.65093 -0.64406 -0.59554 -0.58233 -0.54588 -0.51770 -0.51700 -0.48019 -0.44663 -0.44048 -0.43151 -0.41596 -0.41072 -0.40233 -0.38751 -0.38175 -0.37774 -0.37627 -0.37488 -0.35888 -0.35870 -0.35211 -0.33675 -0.32567 -0.30792 -0.30521 -0.29789 -0.29562 -0.28358 -0.27041 -0.25791 -0.23983 -0.23710 -0.21509 -0.20687 -0.08058 -0.05453 -0.04427 0.03508 0.04598 0.04685 0.04791 0.05473 0.07426 0.08524 0.08775 0.09170 0.09491 0.10573 0.11005 0.11875 0.12431 0.13324 0.13950 0.15778 0.15895 0.16460 0.16764 0.16985 0.17544 0.18923 0.19361 0.19778 0.20701 0.20778 0.22042 0.22735 0.23550 0.23562 0.25341 0.25566 0.26177 0.26419 0.27132 0.27756 0.28259 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0.02035 -0.02089 0.10234 -0.14182 0.01259 -0.00214 -0.00970 0.00417 0.00246 -0.01169 0.03538 -0.04602 0.02130 -0.00342 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21419 0.78945 1.15575 1.14473 1.35489 0.33389 0.33681 0.54827 0.01911 0.02330 0.02411 1.13250 0.85918 0.96914 0.86950 1.18515 1.13904 1.06326 0.34157 0.30980 0.40238 1.13253 0.85914 0.97472 0.86619 1.04490 1.29520 1.03334 0.22787 0.42590 0.38188 1.15922 0.83099 0.82053 0.75744 0.96865 0.95399 1.14552 0.13235 0.05254 0.43048 1.15925 0.83094 0.82813 0.72265 0.95998 0.97524 1.13688 0.04712 0.12701 0.43203 1.17442 0.81401 0.73723 0.57050 0.72839 0.94535 0.89986 -0.00429 0.07654 0.03691 1.17428 0.81421 0.72302 0.64374 0.84637 0.94392 0.87318 0.07172 0.25228 0.14479 1.17428 0.81421 0.72306 0.64346 0.84463 0.94144 0.87716 0.07031 0.24658 0.15200 1.17432 0.81427 0.72383 0.62166 0.86819 0.92543 0.85369 0.11763 0.22722 0.09906 1.17432 0.81427 0.72383 0.62164 0.87001 0.92555 0.85172 0.12012 0.22682 0.09674 1.17444 0.81405 0.76658 0.27797 0.88851 0.87538 0.77481 -0.15693 -0.03997 0.17286 1.17442 0.81435 0.78788 0.16249 0.85779 0.84993 0.80175 0.06087 0.08882 0.15787 1.17433 0.81400 0.71903 0.78985 0.85486 0.82361 0.90511 0.01461 0.05125 0.31310 1.17415 0.81428 0.72191 0.73655 0.94614 0.85463 0.94461 0.23649 0.13191 0.23016 1.17449 0.81402 0.79023 0.18502 0.85244 0.88614 0.76787 0.06480 0.02627 0.15745 1.17424 0.81434 0.73601 0.70397 0.98093 0.74619 0.96436 0.19142 0.07199 0.21748 0.52291 0.30077 0.51518 0.26180 0.50989 0.21459 0.50997 0.21497 0.51518 0.26186 0.51643 0.26365 0.51512 0.26814 0.51513 0.26806 0.51643 0.26366 0.50252 0.22136 0.51522 0.25071 0.50251 0.22138 0.50314 0.22410 0.50823 0.24106 0.50825 0.24116 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 Br O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.055494 -0.271522 -0.241686 -0.251711 -0.219225 0.021077 -0.487510 -0.487139 -0.425288 -0.425006 0.452307 0.243828 -0.459762 -0.790835 0.281274 -0.600928 0.176313 0.223026 0.275517 0.275067 0.222961 0.219924 0.216735 0.216807 0.219917 0.276121 0.234076 0.276112 0.272756 0.250710 0.250590 0.00000 1.93264790e+00 1.02467426e+00 -4.12310728e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9123 2.6045 -0.0105 5.5600 -120.7642 -97.8338 -103.6415 5.0088 0.5266 0.1357 -13.3510 9.5793 3.7716 5.0088 0.5266 0.1357 173.3135 -55.6438 -8.4518 5.5297 -16.3996 -4.5223 24.4565 -25.2525 -1.7563 -0.6873 -4473.2126 -1630.9185 -338.4953 118.4035 45.7681 227.4078 -25.1728 42.3814 -26.0557 -926.5974 -757.6469 -332.2756 -5.3511 13.4529 68.8917 0 -700.6352045 5.113E-9 4.999E-5 -9.9261287,7.1220083,2.8041204,3.723933,0.3914854,0.1009158 C01 [X(C11H15Br1N2O2)] 1.9326479 1.0246743 -0.0041231 @ -0.000027680 -0.000007818 -0.000004600 0.000033080 0.000048176 -0.000123992 -0.000012986 -0.000006978 -0.000021154 0.000008271 -0.000055394 -0.000118949 -0.000062470 0.000028217 -0.000103119 -0.000032453 0.000015010 -0.000015969 0.000026627 -0.000036769 -0.000001637 -0.000003310 -0.000032093 -0.000022802 -0.000019449 0.000030093 -0.000012996 -0.000011748 0.000022299 0.000006007 -0.000024655 -0.000000477 0.000018409 0.000036793 0.000021975 0.000395891 0.000039956 -0.000030680 -0.000012998 0.000015475 0.000007569 0.000006329 0.000032664 -0.000018740 0.000045882 0.000003852 0.000000647 -0.000002895 0.000011059 0.000028521 -0.000039504 -0.000014399 0.000016087 0.000002038 0.000005008 0.000016663 0.000003174 -0.000017329 -0.000018821 -0.000002976 -0.000013758 0.000005830 0.000003073 -0.000004517 -0.000009558 0.000003911 0.000003591 -0.000001280 0.000004550 0.000003366 -0.000001596 -0.000008115 -0.000006692 -0.000012286 -0.000004341 0.000008693 -0.000002402 -0.000005022 0.000012459 -0.000000751 0.000027065 -0.000003111 -0.000005672 -0.000007496 0.000001436 0.000002027 -0.000007747 0.000013626 0.000006992 0.000003465 -0.000001400 -0.000008792 -0.000003481 272.03389999999985 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208318 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.03389999999985 0 1 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30999.inp" -scrdir="/scratch/" chk=000208318-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 000208318 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 79 16 16 14 14 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 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000410 0.000073 0.017347 0.004339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.404027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.8617389645 191 439 191 59 59 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 31 31 31 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 0 272.03389999999985 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.038104 0.000000 3.116896 4.670008 0.000000 4.228877 2.362100 4.156317 0.000000 4.189150 2.321463 2.348856 2.414294 0.000000 5.472354 2.779931 5.658351 1.504705 3.768451 0.000000 6.515063 2.988240 6.454721 2.589251 4.428472 1.552235 0.000000 6.507768 2.993502 6.454223 2.588831 4.431106 1.552386 2.453246 0.000000 7.789854 4.036718 7.869543 3.831676 5.775895 2.430051 1.556727 2.506524 0.000000 7.786826 4.038564 7.869466 3.831939 5.777093 2.430772 2.506669 1.556909 1.573159 0.000000 2.911404 3.639534 3.687177 1.413848 2.795845 2.563750 3.695848 3.690772 4.916289 4.914644 0.000000 4.773710 1.264940 3.660189 1.427779 1.405883 2.486092 3.118590 3.122463 4.392372 4.393996 2.475747 0.000000 1.942893 4.096249 2.429176 2.417074 2.409625 3.818990 4.839576 4.835577 6.167604 6.166219 1.387991 2.831473 0.000000 3.144327 4.920400 4.934058 2.558811 4.311939 3.026197 4.149783 4.140642 5.106147 5.102643 1.516369 3.873993 2.504980 0.000000 2.882662 3.663298 1.262625 2.894610 1.433260 4.397781 5.240601 5.240074 6.634435 6.634409 2.514721 2.529166 1.460125 3.883883 0.000000 5.382101 2.709642 2.792445 3.751938 1.481696 4.932913 5.364240 5.368408 6.641326 6.643035 4.277039 2.448307 3.783010 5.793320 2.500192 0.000000 5.331036 3.850718 6.110878 2.099229 4.512338 1.099294 2.148010 2.148429 2.722144 2.723648 2.586043 3.379226 3.968062 2.445538 4.859736 5.806431 0.000000 6.367789 3.720178 6.559870 2.970317 4.767776 2.218961 1.104710 3.430828 2.230599 3.426920 3.766168 3.631660 4.866804 4.038876 5.386289 5.771567 2.441731 0.000000 6.789525 2.300817 6.210058 2.786135 4.037371 2.183249 1.100741 2.828458 2.201288 3.032473 4.053748 2.770253 4.982255 4.826854 5.070037 4.715450 3.057582 1.792124 0.000000 6.780581 2.308217 6.208427 2.784976 4.039743 2.183229 2.829009 1.100788 3.033944 2.201526 4.047665 2.774443 4.976867 4.817266 5.068403 4.720040 3.057745 3.887834 2.767783 0.000000 6.355192 3.728202 6.559768 2.970164 4.772819 2.219245 3.430770 1.104732 3.426094 2.230667 3.757871 3.638159 4.860410 4.022549 5.386112 5.779153 2.442204 4.300413 3.887536 1.792003 0.000000 8.038939 5.006424 8.486738 4.409779 6.536992 2.985769 2.205308 3.254849 1.105529 2.213627 5.272198 5.194761 6.590305 5.156951 7.240629 7.517362 2.871776 2.418500 3.063756 3.982145 3.986297 0.000000 8.680857 4.317866 8.483436 4.624101 6.289943 3.347049 2.205317 3.275886 1.103396 2.230922 5.810226 4.922107 6.982730 6.128448 7.288133 6.959801 3.787171 2.803884 2.394552 3.515868 4.259746 1.775003 0.000000 8.675526 4.318472 8.481550 4.623020 6.289734 3.346791 3.274403 2.205404 2.230972 1.103377 5.806920 4.922481 6.979472 6.123308 7.286390 6.960216 3.788312 4.258957 3.511876 2.394035 2.804902 2.956702 2.389881 0.000000 8.036515 5.009469 8.488222 4.411710 6.539914 2.988163 3.256595 2.205564 2.213693 1.105518 5.271756 5.198058 6.590180 5.153778 7.242194 7.520705 2.875732 3.989388 3.981993 3.063462 2.418179 2.338041 2.955422 1.775022 0.000000 2.976419 5.580203 5.110924 3.278923 4.789243 3.789781 4.634541 5.072927 5.676432 5.913188 2.154529 4.501202 2.792328 1.104319 4.189321 6.246887 3.190751 4.263012 5.304770 5.738771 5.063051 5.610043 6.658971 6.964299 5.964352 0.000000 4.239937 4.994638 5.857307 2.725754 4.887726 2.596503 3.649067 3.636815 4.347155 4.342019 2.212470 4.150210 3.450295 1.096065 4.722033 6.340093 1.706416 3.566107 4.507136 4.495450 3.544018 4.262156 5.416607 5.409950 4.256345 1.780562 0.000000 2.969799 5.580000 5.107743 3.280749 4.788295 3.793367 5.083400 4.627759 5.919307 5.675889 2.154357 4.501683 2.789585 1.104291 4.187095 6.245183 3.198302 5.080544 5.747841 5.295020 4.249336 5.971410 6.971078 6.655767 5.611226 1.769192 1.780475 0.000000 5.221564 3.785727 2.247713 4.502784 2.089201 5.814528 6.318812 6.321167 7.650660 7.651562 4.739586 3.349337 3.935916 6.224456 2.490556 1.099210 6.599224 6.633590 5.722629 5.724709 6.638341 8.482380 8.009694 8.008957 8.484795 6.581288 6.911507 6.578305 0.000000 6.047460 2.676349 3.552179 4.072504 2.127152 5.087684 5.596437 5.195860 6.693236 6.482211 4.756290 2.730347 4.407065 6.246028 3.227419 1.102126 6.021866 6.185024 4.919526 4.395278 5.539439 7.647426 6.966311 6.654110 7.373269 6.848926 6.702935 6.612873 1.811290 0.000000 6.048832 2.681393 3.550745 4.074435 2.127264 5.090229 5.194115 5.605511 6.484146 6.699637 4.758122 2.732329 4.408029 6.248429 3.227008 1.102145 6.022828 5.531991 4.394446 4.931315 6.196795 7.372705 6.657987 6.972529 7.654621 6.616045 6.706576 6.849535 1.811273 1.786648 0.000000 C11H15BrN2O2 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 0 272.03389999999985 AuxInfo=1/0/N:14,16,9,10,7,8,11,6,13,15,12,1,5,4,3,2/E:(3,4)(5,6)/CRV:7.3,9.3,10.3,11.3,15.1,16.1/rA:31BrO1O1NNCCCCCC3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8s9;s4;s2s4s5;s1s11;s11;s3s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6981055 0.2426674 0.1899481 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= 7875 NPrTT= 39426 LenC2= 7391 LenP2D= 24641. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.41D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 188 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -700.213746845107 -699.298707657745 0.915039187362 -700.101684463555 -0.802976805810 -700.584294849450 -0.482610385895 -700.596661793381 -0.012366943931 -700.632067082774 -0.035405289393 -700.634553828900 -0.002486746126 -700.635042114303 -0.000488285403 -700.635139163508 -0.000097049205 -700.635160946514 -0.000021783006 -700.635163559143 -0.000002612629 -700.635163813931 -0.000000254789 -700.635163846691 -0.000000032760 -700.635163847767 -0.000000001076 -700.635163847951 -0.000000000184 -700.635163847958 -0.000000000007 -700.635163848 16 6.884250969830e+02 -3.857280319517e+03 1.353358319722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783127. IVT= 130663 IEndB= 130663 NGot= 939524096 MDV= 771279818 LenX= 771279818 LenY= 771242896 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523591 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171661794. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 8.11D-15 1.04D-09 XBig12= 4.37D+02 1.43D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.11D-15 1.04D-09 XBig12= 2.80D+02 4.05D+00. 93 vectors produced by pass 2 Test12= 8.11D-15 1.04D-09 XBig12= 1.08D+00 2.28D-01. 93 vectors produced by pass 3 Test12= 8.11D-15 1.04D-09 XBig12= 6.92D-04 2.28D-03. 61 vectors produced by pass 4 Test12= 8.11D-15 1.04D-09 XBig12= 1.72D-07 5.29D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.04D-09 XBig12= 1.59D-11 5.52D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.04D-09 XBig12= 1.58D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.192 -0.595 155.778 0.014 -0.002 95.118 403.613 1.655 273.661 0.001 0.105 149.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2084.900S 2017-11-10T08:45:10.000+01:00 -18.75283 -18.74607 -14.08262 -14.06599 -10.04855 -10.02034 -9.99914 -9.96647 -9.96039 -9.92782 -9.92747 -9.90158 -9.90151 -9.89990 -9.89977 -0.99283 -0.95847 -0.90409 -0.86632 -0.79026 -0.76544 -0.72268 -0.69577 -0.65662 -0.65092 -0.64406 -0.59553 -0.58233 -0.54588 -0.51770 -0.51699 -0.48018 -0.44662 -0.44048 -0.43150 -0.41595 -0.41072 -0.40233 -0.38750 -0.38175 -0.37774 -0.37626 -0.37488 -0.35888 -0.35870 -0.35211 -0.33675 -0.32567 -0.30792 -0.30521 -0.29789 -0.29562 -0.28358 -0.27041 -0.25790 -0.23984 -0.23710 -0.21509 -0.20686 -0.08058 -0.05452 -0.04426 0.03507 0.04601 0.04686 0.04794 0.05474 0.07427 0.08525 0.08776 0.09169 0.09491 0.10573 0.11004 0.11875 0.12431 0.13325 0.13950 0.15780 0.15897 0.16462 0.16766 0.16985 0.17550 0.18924 0.19363 0.19779 0.20707 0.20779 0.22043 0.22738 0.23549 0.23562 0.25344 0.25566 0.26179 0.26419 0.27139 0.27756 0.28262 0.28555 0.29240 0.31026 0.31483 0.32031 0.33714 0.34243 0.35238 0.36451 0.37106 0.37441 0.38730 0.38865 0.39618 0.40237 0.41507 0.42434 0.43458 0.44005 0.44309 0.45686 0.46271 0.46796 0.48035 0.49543 0.50265 0.50673 0.51791 0.52440 0.55893 0.57325 0.62821 0.63816 0.68089 0.69012 0.70068 0.71125 0.74680 0.79471 0.79621 0.81898 0.83713 0.85699 0.88652 0.89587 0.91346 0.91757 0.93140 0.94058 0.95714 0.97560 1.00315 1.00625 1.01961 1.05510 1.06413 1.07751 1.09383 1.10835 1.11573 1.13776 1.14114 1.14983 1.18223 1.22138 1.25260 1.26209 1.26988 1.28999 1.38592 1.45757 1.47270 1.52996 1.71892 1.72488 7.98115 22.30580 22.39417 22.48647 22.53902 22.56378 22.59516 22.60370 22.60661 22.65470 22.67672 22.69482 31.47430 31.51545 41.56179 41.56896 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 Br O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.055460 -0.271596 -0.241698 -0.251697 -0.219263 0.021159 -0.487642 -0.487300 -0.425261 -0.424974 0.452248 0.244130 -0.459844 -0.790833 0.281289 -0.600852 0.176344 0.223053 0.275538 0.275087 0.222992 0.219918 0.216729 0.216801 0.219910 0.276117 0.234088 0.276105 0.272731 0.250686 0.250575 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 Br O O N N C C C C C C C C C C C 0.055460 -0.271596 -0.241698 -0.251697 -0.219263 0.197503 0.010949 0.010778 0.011386 0.011737 0.452248 0.244130 -0.459844 -0.004523 0.281289 0.173140 0.00000 -1.59272133e+00 -1.49941389e+00 -2.13337804e-03 2.16192215e+02 -5.94605880e-01 1.55778409e+02 1.38048369e-02 -1.67472060e-03 9.51180354e+01 -132.6844 -78.4421 -13.6961 -9.0210 -6.1572 -0.0010 -0.0009 -0.0007 32.6248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -132.6825 -78.3650 32.3941 43.2681 83.6470 97.1681 99.3306 122.0506 167.5351 188.8528 222.2611 231.9177 249.8535 293.2364 294.3512 355.6389 391.9713 402.2171 407.6181 450.4985 494.9311 567.5061 603.7127 618.0330 624.2650 666.8026 709.1966 734.0468 757.8423 788.3838 813.9808 868.3199 890.3852 931.4000 963.7230 967.3687 975.8259 998.3027 1036.5084 1042.6621 1043.5105 1067.2446 1103.9882 1127.9501 1136.9301 1173.4447 1175.8227 1186.4803 1223.0674 1228.8802 1244.2149 1269.9979 1292.2695 1294.2748 1304.9735 1306.1239 1307.0727 1356.2308 1378.8380 1411.3603 1424.7651 1461.8846 1465.7753 1472.9774 1473.3831 1474.7103 1475.3157 1482.6335 1492.4715 1551.2845 1602.3170 1626.1576 2997.2667 3006.2122 3009.9233 3014.0959 3020.2464 3028.5251 3053.4406 3073.8458 3078.1350 3083.5161 3100.5677 3106.0401 3115.3176 3143.9586 3145.3232 1.1568 1.5927 3.5468 4.4581 3.1944 2.9944 4.3301 1.0421 6.6435 5.3774 6.2836 4.6176 4.1797 5.9123 5.0263 3.1460 4.2851 9.2835 5.9293 5.6648 2.3625 4.6754 7.3669 3.1128 6.2485 3.7326 11.9460 10.0668 1.5594 3.0309 1.4347 3.4843 2.6829 2.8640 1.6291 1.5224 1.6549 2.8467 1.4797 1.8743 2.8702 2.7597 3.9158 1.3104 5.3425 2.5566 1.5099 2.2117 1.6845 1.1836 2.8597 1.2873 1.2928 1.1892 1.4273 1.4744 5.0146 2.2296 1.7389 1.1423 1.2607 1.0431 1.0776 1.0864 1.0788 1.0824 1.0443 1.1592 1.1015 8.7737 10.0214 9.5631 1.0619 1.0411 1.0622 1.0329 1.0628 1.0657 1.1012 1.0986 1.0973 1.0912 1.1016 1.1021 1.0987 1.1023 1.0927 0.0120 0.0058 0.0022 0.0049 0.0132 0.0167 0.0252 0.0091 0.1099 0.1130 0.1829 0.1463 0.1537 0.2995 0.2566 0.2344 0.3879 0.8849 0.5804 0.6774 0.3410 0.8872 1.5820 0.7005 1.4347 0.9778 3.5400 3.1959 0.5277 1.1099 0.5600 1.5478 1.2532 1.4638 0.8914 0.8394 0.9285 1.6716 0.9366 1.2005 1.8415 1.8520 2.8119 0.9823 4.0688 2.0741 1.2300 1.8344 1.4847 1.0531 2.6083 1.2233 1.2720 1.1737 1.4321 1.4820 5.0477 2.4162 1.9479 1.3407 1.5079 1.3135 1.3641 1.3888 1.3798 1.3870 1.3392 1.5014 1.4455 12.4398 15.1591 14.8996 5.6207 5.5433 5.6696 5.5288 5.7121 5.7591 6.0490 6.1159 6.1255 6.1129 6.2397 6.2643 6.2823 6.4195 6.3694 0.0283 0.0116 0.0015 0.7840 0.0594 3.6839 5.3376 0.0008 0.4226 0.6312 0.1723 2.1101 2.0379 0.2341 2.4733 12.6051 0.8501 23.3183 0.4075 4.5442 4.2023 0.5662 5.4604 1.1121 37.2541 3.9358 0.0786 27.0831 16.8470 1.1751 0.2517 1.4644 9.3951 14.4026 12.5520 0.4845 7.5697 52.4751 6.0720 24.7048 0.1328 3.0190 1.5734 0.1054 17.3315 9.7938 0.2449 49.1478 9.3485 0.7242 1.4831 0.1021 46.3243 3.7772 1.0053 44.8140 78.6006 48.6140 44.2139 17.9606 94.9392 15.9213 1.6782 7.5741 8.2814 12.3674 14.7432 17.7280 13.5922 78.7104 677.4787 194.1821 11.8738 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