Gaussian 09 GINC-KIMIK2028 CBGUSER 000203489 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 470.8865699999999 0 1 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20362.inp" -scrdir="/scratch/" chk=000203489.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 000203489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 79 79 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 5 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 13 14 15 15 15 9 12 11 16 14 8 14 18 16 9 10 13 12 17 12 13 19 15 20 21 2.223 1.9616 1.9494 1.8683 1.7442 1.2624 1.4117 1.3985 1.0226 1.2026 1.4243 1.4153 1.401 1.4106 1.0955 1.4127 1.4217 1.0938 1.5242 1.1015 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 14 6 6 9 2 2 8 8 8 12 4 4 12 3 3 10 9 9 11 5 5 6 1 1 1 14 14 20 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 14 18 18 9 10 10 8 13 13 12 17 17 12 13 13 10 11 11 11 19 19 6 15 15 14 20 21 20 21 21 109.7309 127.9965 115.0668 116.882 119.6377 122.8541 117.5081 120.3962 118.184 121.4187 121.3832 118.2758 120.3409 132.6951 108.8525 118.4501 115.813 123.557 120.629 120.6104 119.1583 120.231 124.3834 121.5205 114.0806 112.7042 104.9363 105.4479 113.2279 109.1254 111.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 4 4 16 16 7 7 3 3 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 16 16 14 14 18 18 8 8 18 18 6 6 10 10 6 6 9 9 2 2 8 8 8 8 17 17 4 4 13 13 4 4 12 12 5 5 5 6 6 6 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 12 13 9 10 9 10 5 15 5 15 2 13 2 13 12 17 12 17 11 19 11 19 3 11 3 11 3 10 3 10 9 19 9 19 1 20 21 1 20 21 -4.8822 175.6987 -179.1716 0.9259 3.6253 -176.2773 0.4413 179.0226 177.6009 -3.8178 -0.2357 -179.8469 179.672 0.0608 179.8349 -0.0572 -0.0695 -179.9617 -179.7812 0.4139 -0.1616 -179.9665 -179.4808 0.1803 0.4092 -179.9297 -0.0133 -179.6472 179.3614 -0.2725 179.7782 -0.4191 0.2638 -179.9334 -109.3352 131.7437 7.453 72.0383 -46.8828 -171.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 5778 NPrTT= 28035 LenC2= 5223 LenP2D= 17177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.72D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00487 0.01336 0.01597 0.01629 0.01744 0.01800 0.01865 0.01894 0.01930 0.01947 0.02010 0.02112 0.02315 0.03803 0.04588 0.06255 0.06923 0.07569 0.10713 0.15412 0.15658 0.15798 0.15856 0.15997 0.16111 0.16250 0.18596 0.20379 0.22134 0.22963 0.23206 0.23445 0.24343 0.24756 0.24982 0.25125 0.28603 0.29246 0.31628 0.32877 0.33716 0.34048 0.34354 0.34531 0.40215 0.40779 0.42159 0.42698 0.43318 0.43841 0.44866 0.47958 0.53942 0.60192 0.77537 1.03370 RFO step: Lambda=-8.56644444D-09. 1 2 0.00073906 0.00000040 0.00000036 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.19391 3.70419 3.67604 3.50537 3.31366 2.39513 2.67091 2.61696 1.94727 2.26464 2.69394 2.68785 2.65241 2.65873 2.06272 2.67291 2.67109 2.06498 2.89422 2.08003 2.07937 1.75080 2.22805 2.02488 2.03026 2.08560 2.13603 2.06155 2.10239 2.06461 2.11617 2.10312 2.06818 2.11188 2.15784 2.04280 2.08077 2.05406 2.12110 2.10799 2.09672 2.09855 2.08790 2.18450 2.02789 2.07078 2.07860 1.83695 1.83927 1.89884 1.89791 1.90667 3.17340 3.09051 -1.35146 1.85479 3.13254 -0.01081 -0.00823 3.13161 -0.00530 3.13048 3.13546 -0.01194 -0.00105 3.13615 -3.14096 -0.00376 3.13910 0.00154 -0.00422 3.14140 -3.13913 0.00793 0.00676 -3.12936 -3.14061 0.00928 -0.00314 -3.13644 0.06835 -3.08186 -3.13923 -0.00625 3.07819 -0.06884 -0.00173 3.13443 -3.11185 1.06843 -1.00660 0.03504 -2.06787 2.14029 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00020 -0.00019 0.00008 0.00008 -0.00002 -0.00002 -0.00016 -0.00014 -0.00006 -0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00005 0.00002 -0.00004 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00004 0.00007 0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00007 -0.00006 -0.00005 0.00003 -0.00006 -0.00004 0.00007 0.00006 0.00017 0.00000 -0.00034 -0.00042 0.00036 0.00032 0.00009 0.00005 -0.00014 0.00018 0.00013 0.00045 0.00000 -0.00017 0.00004 -0.00013 0.00006 0.00011 0.00002 0.00007 -0.00005 -0.00005 0.00010 0.00010 -0.00014 0.00010 -0.00019 0.00005 0.00004 -0.00021 0.00012 -0.00013 0.00010 0.00010 0.00002 0.00002 -0.00144 -0.00141 -0.00150 -0.00173 -0.00170 -0.00179 -0.00005 0.00002 0.00000 0.00003 -0.00006 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00006 -0.00008 -0.00009 0.00006 -0.00004 -0.00005 0.00010 0.00002 0.00017 0.00002 -0.00054 -0.00061 0.00044 0.00040 0.00007 0.00003 -0.00030 0.00005 0.00008 0.00042 -0.00005 -0.00016 -0.00001 -0.00013 0.00007 0.00007 0.00004 0.00003 -0.00001 0.00001 0.00010 0.00012 -0.00017 0.00008 -0.00016 0.00008 0.00007 -0.00018 0.00015 -0.00010 0.00009 0.00007 0.00001 0.00000 -0.00140 -0.00137 -0.00143 -0.00171 -0.00168 -0.00174 4.19386 3.70421 3.67604 3.50540 3.31360 2.39512 2.67088 2.61697 1.94727 2.26464 2.69395 2.68783 2.65240 2.65873 2.06272 2.67290 2.67111 2.06498 2.89425 2.08001 2.07939 1.75079 2.22803 2.02493 2.03023 2.08564 2.13599 2.06155 2.10239 2.06461 2.11617 2.10312 2.06820 2.11186 2.15783 2.04281 2.08078 2.05408 2.12108 2.10799 2.09671 2.09858 2.08789 2.18452 2.02796 2.07070 2.07851 1.83701 1.83923 1.89879 1.89801 1.90670 3.17357 3.09053 -1.35200 1.85417 3.13298 -0.01041 -0.00817 3.13164 -0.00560 3.13053 3.13554 -0.01152 -0.00110 3.13599 -3.14098 -0.00389 3.13918 0.00161 -0.00418 3.14143 -3.13914 0.00794 0.00686 -3.12924 -3.14077 0.00935 -0.00330 -3.13636 0.06842 -3.08204 -3.13908 -0.00635 3.07827 -0.06877 -0.00171 3.13443 -3.11325 1.06706 -1.00803 0.03332 -2.06955 2.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.004461 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.760458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 6 6 6 7 8 8 9 10 10 11 11 13 14 15 15 15 9 12 11 16 14 8 14 18 16 9 10 13 12 17 12 13 19 15 20 21 2.2193 1.9602 1.9453 1.855 1.7535 1.2674 1.4134 1.3848 1.0304 1.1984 1.4256 1.4223 1.4036 1.4069 1.0915 1.4144 1.4135 1.0927 1.5316 1.1007 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 8 14 6 6 9 2 2 8 8 8 12 4 4 12 3 3 10 9 9 11 5 5 6 1 1 1 14 14 20 4 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 14 18 18 9 10 10 8 13 13 12 17 17 12 13 13 10 11 11 11 19 19 6 15 15 14 20 21 20 21 21 100.3134 127.6578 116.0171 116.3251 119.4962 122.3858 118.118 120.4583 118.2935 121.2478 120.4999 118.498 121.0017 123.635 117.0436 119.2196 117.6888 121.5302 120.7792 120.1331 120.2383 119.6279 125.1627 116.1898 118.6467 119.0948 105.2496 105.3823 108.7954 108.7421 109.2444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 4 16 7 3 -1 181.8226 -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 16 16 14 14 18 18 8 8 18 18 6 6 10 10 6 6 9 9 2 2 8 8 8 8 17 17 4 4 13 13 4 4 12 12 5 5 5 6 6 4 4 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 11 11 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 12 13 9 10 9 10 5 15 5 15 2 13 2 13 12 17 12 17 11 19 11 19 3 11 3 11 3 10 3 10 9 19 9 19 1 20 21 1 20 -77.433 106.2716 179.4812 -0.6194 -0.4716 179.4278 -0.3039 179.3632 179.6488 -0.6841 -0.0602 179.6882 -179.9639 -0.2155 179.8574 0.0881 -0.2419 179.9889 -179.8591 0.4544 0.3872 -179.2993 -179.9434 0.5316 -0.1801 -179.7051 3.9161 -176.5774 -179.8646 -0.3581 176.3672 -3.9443 -0.0989 179.5895 -178.2959 61.2165 -57.6739 2.0074 -118.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 470.8865699999999 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.413244 0.000000 8.309108 6.715905 0.000000 9.346300 5.516647 3.765559 0.000000 4.010020 5.485641 4.996302 7.154047 0.000000 3.597252 3.149444 5.331419 6.116329 2.354524 0.000000 11.144572 8.186308 3.370313 2.946752 8.198671 7.952124 0.000000 4.851461 2.950206 4.214107 4.711187 2.981411 1.411746 6.592398 0.000000 5.626258 1.961602 4.754356 4.042820 4.391735 2.451582 6.435215 1.424279 0.000000 5.706375 4.256065 2.860893 4.270865 2.883471 2.482720 5.584417 1.415280 2.427681 0.000000 7.569281 4.246023 2.973302 1.868298 5.321822 4.278727 3.986374 2.867360 2.452003 2.452754 0.000000 7.013422 4.769399 1.949414 3.010936 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.03801 0.95602 1.01634 0.96751 0.83387 0.79867 0.70930 0.50890 0.02587 0.02802 0.02124 1.21583 0.79390 1.27365 1.02965 1.35469 0.44708 0.25259 0.53827 0.01398 0.00933 0.01728 1.21746 0.79441 1.31290 0.99355 1.34434 0.44594 0.23306 0.52809 0.01982 0.00649 0.01703 0.74109 1.22727 0.97882 1.00599 1.11402 0.78784 1.78875 1.79365 1.81142 0.21172 0.21126 0.20835 0.58479 0.64349 0.87253 0.31310 0.49152 0.89562 1.13254 0.85915 0.97652 0.86708 1.30683 1.05582 1.00912 0.42089 0.22738 0.37006 1.15912 0.83112 0.82391 0.74364 0.96490 1.00647 1.15711 0.11477 0.15825 0.46868 1.16053 0.82949 0.96502 0.76212 0.85909 0.95488 0.86161 0.17888 0.15806 0.23473 1.17434 0.81406 0.76474 0.27101 0.82590 0.93192 0.82908 -0.07774 -0.36577 0.16322 1.17445 0.81393 0.73277 0.77126 0.90292 0.78599 0.85495 0.21925 -0.03312 0.27448 1.17433 0.81397 0.75356 0.54526 0.90489 0.94539 0.78050 -0.04629 0.15242 0.20437 1.17442 0.81395 0.73901 0.67838 0.79894 0.91995 0.84615 0.00338 -0.06005 0.24172 1.17446 0.81392 0.73341 0.75646 0.90457 0.80877 0.82627 -0.01214 -0.06115 0.25178 1.17434 0.81404 0.75296 0.52408 0.90410 0.93035 0.79387 -0.02304 0.10003 0.20269 1.17455 0.81418 0.79265 0.22753 0.89152 0.84069 0.74725 0.01531 0.04445 0.15376 1.17441 0.81415 0.71828 0.90235 0.87372 0.92156 0.82058 0.15761 0.31515 0.21332 1.17461 0.81406 0.79292 0.43402 0.84963 0.88448 0.80713 0.19126 0.14021 0.22746 0.49569 0.16594 0.48672 0.19061 0.50910 0.21761 0.50560 0.19107 0.50250 0.16259 -3.7562 4.4152 1.8294 6.0787 -145.0145 -135.9087 -133.6474 6.5039 -4.9102 -0.2126 -6.8243 2.2815 4.5428 6.5039 -4.9102 -0.2126 -12.9178 -65.5765 45.2894 37.4686 44.6543 52.4825 30.3258 -27.0378 18.2600 4.1400 -9755.4121 -2264.2862 -489.4035 963.1275 -350.8334 571.5364 -92.5729 -264.5356 -136.4915 -1999.9863 -1545.8097 -474.2991 -93.2076 -91.4952 169.3751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 470.8865699999999 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586156 0.000000 8.678607 6.713374 0.000000 9.285297 5.662316 3.462780 0.000000 4.417361 5.484972 5.042230 7.057987 0.000000 3.354119 3.148807 5.359909 6.116159 2.354963 0.000000 10.517024 7.201639 4.305230 2.950756 8.076936 7.419188 0.000000 4.698015 2.950848 4.229483 4.704378 2.979416 1.413384 6.124738 0.000000 5.236781 1.960171 4.753292 4.120273 4.390983 2.452350 5.736925 1.425571 0.000000 5.826866 4.267697 2.882199 4.191756 2.868834 2.484805 5.486668 1.422348 2.442652 0.000000 7.474361 4.236601 2.943214 1.854964 5.305747 4.265665 3.788978 2.852688 2.441294 2.452926 0.000000 7.113571 4.768458 1.945276 2.889311 4.213786 3.762975 4.326224 2.456394 2.808643 1.406939 1.414442 0.000000 6.639940 2.901809 4.255242 2.796971 5.367900 3.745096 4.641291 2.465409 1.403594 2.824537 1.413478 2.439364 0.000000 3.252174 4.493576 5.664769 7.084284 1.267448 1.384837 8.231009 2.511382 3.772488 3.023118 5.245333 4.427846 4.971068 0.000000 2.219322 5.156884 7.181384 8.540569 2.380240 2.509390 9.651260 3.868080 4.941178 4.546937 6.689879 5.947524 6.254469 1.531556 0.000000 9.894454 6.431874 3.690815 1.753516 7.505783 6.731060 1.198397 5.366646 4.903502 4.753319 2.771351 3.492196 3.699072 7.613448 9.064968 0.000000 5.843717 5.117804 2.978877 5.068439 2.121475 2.710331 6.146651 2.167044 3.428065 1.091545 3.446464 2.180126 3.916017 2.705787 4.207975 5.513489 0.000000 2.686545 2.561535 6.258426 6.599437 3.233320 1.030450 7.944719 2.082587 2.586522 3.380367 4.791487 4.538512 3.986287 2.060400 2.610170 7.250753 3.726186 0.000000 7.232715 2.987168 5.115504 2.885187 6.408197 4.620895 4.737527 3.454278 2.170014 3.917246 2.172363 3.429699 1.092742 5.918298 7.109773 3.804465 5.008719 4.680777 0.000000 2.724331 5.845321 7.536743 9.079172 2.686795 3.205232 9.882483 4.486180 5.593268 5.039268 7.237372 6.428154 6.869715 2.154878 1.100704 9.415582 4.595911 3.350928 7.739778 0.000000 2.726116 5.880581 7.548401 9.087341 2.662216 3.228917 10.378091 4.510938 5.624185 5.057291 7.264177 6.447119 6.901894 2.153930 1.100353 9.732014 4.605449 3.384150 7.777101 1.794636 0.000000 0.3650770 0.0851654 0.0711138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 176 176 176 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5778 NPrTT= 28035 LenC2= 5248 LenP2D= 17271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.56D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -965.827357066626 -964.972157516666 0.855199549960 -965.577552930314 -0.605395413648 -966.035756040072 -0.458203109757 -966.067707456667 -0.031951416596 -966.108726775990 -0.041019319322 -966.117179724557 -0.008452948567 -966.118738932494 -0.001559207938 -966.118993381864 -0.000254449370 -966.119008381164 -0.000014999300 -966.119011456525 -0.000003075362 -966.119011949674 -0.000000493148 -966.119011995553 -0.000000045879 -966.119011998012 -0.000000002458 -966.119011998188 -0.000000000176 -966.119011998208 -0.000000000020 -966.119011998221 -0.000000000013 -966.119011998 17 9.367244734018e+02 -4.209742637980e+03 1.328398580520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788396. IVT= 119047 IEndB= 119047 NGot= 939524096 MDV= 803749894 LenX= 803749894 LenY= 803716692 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.47779993e+00 1.73709299e+00 7.19755343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 35 35 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.000243538 -0.000155949 0.000447661 -0.000209399 0.000573210 0.000162637 -0.001991160 0.000460222 -0.000108975 0.003942207 -0.000795473 -0.001371472 0.000291411 -0.001901970 0.000171028 0.001105078 -0.003808897 -0.000229328 0.001478388 0.010730555 0.001246356 -0.002091246 0.001421696 0.000185115 0.001822303 0.000240567 -0.000618360 0.000379409 -0.003846615 -0.000534854 -0.000641135 0.002155908 0.001017710 0.001449990 -0.001063499 -0.000519693 -0.001612919 -0.001791700 0.000186677 0.000207199 0.003558990 -0.000517533 -0.000360822 -0.000919743 0.000478731 -0.004392438 -0.010387590 -0.000347511 0.001274431 0.002061028 0.000333287 -0.001544219 0.002928468 0.000397079 0.000583169 0.000165943 0.000161052 -0.000026722 0.000086984 -0.000036346 0.000092935 0.000287865 -0.000503262 0.010730555 0.002395539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.130247789556 -966.130274898542 -0.000027108986 -966.130274630811 0.000000267731 -966.130275203690 -0.000000572879 -966.130275268409 -0.000000064719 -966.130275290362 -0.000000021953 -966.130275292053 -0.000000001691 -966.130275292267 -0.000000000214 -966.130275292321 -0.000000000055 -966.130275292329 -0.000000000008 -966.130275292 10 9.367519274880e+02 -4.219330093591e+03 1.333195133806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788396. IVT= 119047 IEndB= 119047 NGot= 939524096 MDV= 803749894 LenX= 803749894 LenY= 803716692 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= 16471 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 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 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-0.11061 -0.00444 0.01879 -0.09426 -0.08570 -0.00347 0.00112 0.01492 -0.00073 0.00025 0.00425 -0.00365 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.03882 0.96014 1.02767 0.74198 1.06025 0.81704 0.37298 0.84599 0.01396 0.01777 0.02732 1.21620 0.79391 1.29177 1.01738 1.34755 0.45276 0.24140 0.53071 0.01597 0.00839 0.01712 1.21639 0.79447 1.30423 1.00677 1.34011 0.45161 0.23546 0.52085 0.01896 0.01052 0.01793 0.74109 1.22727 0.97882 1.00629 1.10713 0.82697 1.79001 1.80921 1.79466 0.21176 0.20855 0.21131 0.59787 0.84690 0.65399 0.30210 0.80228 0.51340 1.13255 0.85915 0.97673 0.87002 1.28366 1.04932 1.03581 0.42149 0.22643 0.37538 1.15912 0.83111 0.82579 0.73329 0.96733 1.02120 1.13921 0.14270 0.15263 0.45477 1.16052 0.82953 0.96458 0.74926 0.82291 0.88268 0.97744 0.19240 0.22032 0.17133 1.17437 0.81405 0.76561 0.28921 0.82268 0.93381 0.82056 -0.07861 -0.38214 0.16335 1.17445 0.81393 0.73376 0.76818 0.90827 0.78462 0.85088 0.23088 -0.03976 0.27526 1.17433 0.81397 0.75339 0.54777 0.90989 0.94106 0.78189 -0.01279 0.13680 0.19807 1.17439 0.81398 0.73620 0.63004 0.81023 0.91565 0.85076 0.05775 0.01929 0.23726 1.17450 0.81389 0.73944 0.75067 0.91120 0.81111 0.80856 -0.03415 -0.03555 0.24992 1.17439 0.81399 0.75838 0.51445 0.90684 0.93762 0.77062 -0.05436 0.13291 0.18569 1.17455 0.81417 0.79440 0.22582 0.89324 0.84217 0.74434 0.04335 0.04346 0.13741 1.17444 0.81411 0.72297 0.89207 0.88046 0.76061 0.96922 0.17330 0.17900 0.28774 1.17464 0.81402 0.79104 0.45208 0.83272 0.81971 0.88108 0.20263 0.20687 0.15294 0.49751 0.16217 0.47515 0.22557 0.50800 0.20796 0.50201 0.17432 0.50209 0.17462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 I Br Br S O N N C C C C C C C C C H H H H H 0.076063 0.066829 0.082691 0.370419 -0.230540 -0.427153 0.029036 0.677121 -0.500467 -0.244379 -0.245538 -0.189584 -0.140523 0.287072 -0.853909 -0.327735 0.340321 0.299280 0.284043 0.323664 0.323289 0.00000 -1.56849277e+00 1.12576962e+00 -6.01901907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9867 2.8614 -1.5299 5.1402 -141.1770 -132.7001 -138.4885 4.7937 -12.1113 1.6240 -3.7218 4.7551 -1.0333 4.7937 -12.1113 1.6240 -3.6936 -103.6791 -45.5651 46.1914 -21.3987 -64.5703 13.4451 -42.9347 -9.2840 11.8202 -8859.2166 -2373.2271 -573.9217 998.0071 69.0166 651.5314 -189.5314 321.9433 -239.2062 -1805.6269 -1633.3306 -515.1586 -25.4950 71.6698 298.7095 0 -966.1302753 7.111E-9 8.363E-6 -2.7670935,3.5352939,-0.7682004,3.5640334,-9.004433,1.2074141 C01 [X(C9H5Br2I1N2O1S1)] -1.5684928 1.1257696 -0.6019019 @ 0.000012219 0.000003240 -0.000007399 0.000003063 0.000005638 -0.000007816 -0.000005480 -0.000007973 0.000009830 0.000011147 -0.000010890 0.000014850 0.000002507 0.000000389 -0.000000287 -0.000002862 0.000006845 -0.000014187 0.000001377 0.000001284 0.000005852 0.000000952 -0.000001007 0.000007124 0.000010721 -0.000004493 -0.000005511 -0.000012249 0.000006423 0.000004528 0.000017296 -0.000001332 -0.000002768 -0.000019309 -0.000011934 -0.000006071 -0.000011271 0.000008555 0.000002739 0.000014025 -0.000001225 0.000020416 -0.000012675 0.000012421 -0.000002131 -0.000007579 -0.000006742 -0.000013903 -0.000002698 -0.000005496 0.000003518 -0.000002336 -0.000000963 -0.000006638 0.000005377 -0.000009546 -0.000004930 0.000001367 0.000008276 0.000002386 -0.000003591 0.000008531 0.000000399 470.8865699999999 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000203489 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H5Br2IN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 470.8865699999999 0 1 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26685.inp" -scrdir="/scratch/" chk=000203489-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 000203489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 127 79 79 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 78.9183361 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 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 5 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000103 0.000036 0.040314 0.010444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.006566e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.2527240307 181 401 181 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 21 21 21 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 0 470.8865699999999 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586156 0.000000 8.678607 6.713374 0.000000 9.285297 5.662316 3.462780 0.000000 4.417362 5.484973 5.042230 7.057987 0.000000 3.354119 3.148807 5.359909 6.116159 2.354963 0.000000 10.517025 7.201639 4.305231 2.950756 8.076936 7.419188 0.000000 4.698015 2.950848 4.229483 4.704378 2.979416 1.413384 6.124739 0.000000 5.236781 1.960170 4.753292 4.120274 4.390984 2.452350 5.736926 1.425571 0.000000 5.826865 4.267697 2.882199 4.191757 2.868834 2.484805 5.486669 1.422347 2.442652 0.000000 7.474361 4.236600 2.943214 1.854965 5.305747 4.265665 3.788978 2.852688 2.441294 2.452926 0.000000 7.113571 4.768458 1.945276 2.889311 4.213786 3.762976 4.326224 2.456394 2.808643 1.406940 1.414442 0.000000 6.639940 2.901809 4.255242 2.796972 5.367900 3.745096 4.641291 2.465409 1.403594 2.824536 1.413477 2.439364 0.000000 3.252175 4.493576 5.664768 7.084284 1.267448 1.384837 8.231009 2.511381 3.772488 3.023118 5.245333 4.427846 4.971068 0.000000 2.219322 5.156884 7.181384 8.540569 2.380240 2.509390 9.651260 3.868079 4.941177 4.546936 6.689878 5.947524 6.254468 1.531556 0.000000 9.894455 6.431875 3.690816 1.753515 7.505784 6.731060 1.198397 5.366647 4.903503 4.753319 2.771352 3.492196 3.699073 7.613448 9.064968 0.000000 5.843717 5.117804 2.978877 5.068439 2.121476 2.710331 6.146651 2.167043 3.428065 1.091544 3.446464 2.180125 3.916016 2.705787 4.207975 5.513488 0.000000 2.686545 2.561536 6.258426 6.599438 3.233320 1.030449 7.944720 2.082587 2.586522 3.380367 4.791487 4.538512 3.986287 2.060400 2.610169 7.250754 3.726186 0.000000 7.232715 2.987168 5.115504 2.885187 6.408197 4.620895 4.737528 3.454278 2.170015 3.917246 2.172363 3.429700 1.092742 5.918299 7.109772 3.804465 5.008719 4.680778 0.000000 2.724331 5.845322 7.536743 9.079172 2.686795 3.205232 9.882484 4.486180 5.593268 5.039267 7.237372 6.428155 6.869715 2.154878 1.100704 9.415583 4.595912 3.350928 7.739779 0.000000 2.726116 5.880582 7.548401 9.087341 2.662217 3.228917 10.378092 4.510938 5.624185 5.057291 7.264177 6.447120 6.901894 2.153931 1.100354 9.732015 4.605449 3.384150 7.777101 1.794637 0.000000 C9H5Br2IN2OS 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 0 470.8865699999999 AuxInfo=1/0/N:10,13,15,16,9,12,8,11,14,2,3,1,7,6,5,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:21IBrBrSO1NN1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;;;s6;s2s8;s8;s4;s3s10s11;s9s11;s5s6;s1s14;s4s7;s10;s6;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.3650769 0.0851654 0.0711138 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= 5778 NPrTT= 28035 LenC2= 5248 LenP2D= 17271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 4.56D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -965.847677244439 -965.288388357276 0.559288887164 -965.785922468834 -0.497534111558 -966.076890819873 -0.290968351040 -966.089360280901 -0.012469461028 -966.126791911805 -0.037431630903 -966.129314708758 -0.002522796954 -966.130101382016 -0.000786673257 -966.130222812583 -0.000121430568 -966.130258412731 -0.000035600147 -966.130260869434 -0.000002456703 -966.130261855004 -0.000000985570 -966.130261937856 -0.000000082852 -966.130261951727 -0.000000013871 -966.130261952128 -0.000000000402 -966.130261952196 -0.000000000067 -966.130261952196 0.000000000000 -966.130261952 17 9.367519643280e+02 -4.219330130312e+03 1.333195180001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788684. IVT= 119335 IEndB= 119335 NGot= 402653184 MDV= 266878694 LenX= 266878694 LenY= 266845492 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652789 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138676026. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 5.43D+02 1.18D+01. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 1.61D+02 3.21D+00. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 9.06D-01 1.57D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 1.50D-03 6.91D-03. 59 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 1.03D-06 1.49D-04. 20 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 9.98D-11 1.75D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.78D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 336 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.046 -19.965 197.002 11.878 -2.563 92.902 474.237 -75.101 412.287 25.967 -15.618 178.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.900S 2017-12-11T22:49:26.000+01:00 -88.16208 -18.78626 -14.08701 -14.03439 -10.05636 -10.01318 -10.00413 -10.00279 -9.99120 -9.98284 -9.97361 -9.96655 -9.95280 -7.76234 -5.78636 -5.78062 -5.77044 -1.00056 -0.91420 -0.85440 -0.84459 -0.80644 -0.77567 -0.76811 -0.73955 -0.71131 -0.69423 -0.64424 -0.62202 -0.59524 -0.56579 -0.52737 -0.50382 -0.47287 -0.46126 -0.45927 -0.43687 -0.42904 -0.41320 -0.41238 -0.39646 -0.38150 -0.36873 -0.36237 -0.36041 -0.34450 -0.33581 -0.32015 -0.31235 -0.31017 -0.29706 -0.28628 -0.27712 -0.26953 -0.25821 -0.25423 -0.24881 -0.24724 -0.23857 -0.10628 -0.10408 -0.09305 -0.08836 -0.07731 -0.05552 -0.05027 -0.02405 -0.01409 0.00768 0.01995 0.02135 0.02300 0.03354 0.04259 0.04342 0.04711 0.04837 0.05561 0.06824 0.07401 0.09317 0.12056 0.12563 0.14814 0.15175 0.15745 0.16951 0.17928 0.19153 0.21086 0.22914 0.23812 0.24773 0.25261 0.26220 0.27227 0.28167 0.28953 0.30084 0.31052 0.31832 0.32268 0.33466 0.34269 0.34313 0.34369 0.35863 0.36092 0.36327 0.37345 0.38590 0.38896 0.40898 0.42750 0.42803 0.43787 0.44490 0.44820 0.45685 0.47133 0.48011 0.48960 0.49866 0.50940 0.53357 0.54674 0.55591 0.56333 0.58955 0.60127 0.62268 0.63721 0.67398 0.68426 0.69261 0.70570 0.73403 0.75056 0.75095 0.76211 0.78917 0.81798 0.83580 0.84815 0.86008 0.86449 0.92549 0.93689 0.97332 0.98863 1.01438 1.04106 1.07252 1.08301 1.10414 1.16215 1.27887 1.30272 1.34495 1.41193 1.65245 5.08888 5.10820 5.14843 7.33472 8.02035 8.27252 12.97746 22.23443 22.36122 22.42734 22.48210 22.54045 22.55087 22.61275 22.65173 22.74801 31.45836 31.46190 41.50027 191.65861 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 I Br Br S O N N C C C C C C C C C H H H H H 0.076102 0.066813 0.082697 0.370434 -0.230578 -0.427168 0.029047 0.677028 -0.500444 -0.244220 -0.245582 -0.189602 -0.140440 0.287092 -0.853915 -0.327758 0.340246 0.299280 0.284027 0.323660 0.323283 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 I Br Br S O N N C C C C C C C C C 0.076102 0.066813 0.082697 0.370434 -0.230578 -0.127888 0.029047 0.677028 -0.500444 0.096026 -0.245582 -0.189602 0.143586 0.287092 -0.206972 -0.327758 0.00000 -1.75850567e+00 4.09044847e-01 -9.11376017e-01 2.97046497e+02 -1.99650073e+01 1.97001953e+02 1.18778969e+01 -2.56341512e+00 9.29017457e+01 -4.3183 -2.5865 -0.0020 -0.0015 -0.0009 1.9547 16.3809 22.9701 33.7465 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 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