Gaussian 09 GINC-KIMIK2070 CBGUSER 000066049 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.03319999999997 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8352.inp" -scrdir="/scratch/" chk=000066049.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066049 1 2 3 4 5 6 7 8 9 10 11 12 13 79 32 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 4 5 5 6 6 7 7 8 3 13 4 5 6 9 7 10 8 11 8 12 1.8897 1.782 1.3413 1.3948 1.395 1.3949 1.0873 1.3949 1.0871 1.395 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 97.4644 119.9794 120.0121 120.0084 119.9941 121.0634 118.9425 119.9975 121.298 118.7045 120.0067 119.0848 120.9085 119.9992 119.0894 120.9114 120.0148 119.9909 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 5 5 2 2 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 12 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 1 7 1 7 1 6 1 6 -179.2952 0.7539 -179.9462 0.049 0.0047 179.9999 179.9462 -0.0368 -0.0047 -179.9877 -0.0047 -179.9758 -180.0 0.029 0.0047 179.9758 179.9881 -0.0408 -179.8698 0.0047 0.1007 179.9752 179.8698 -0.0047 -0.1007 -179.9752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1891 NPrTT= 9078 LenC2= 1843 LenP2D= 6719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 8.32D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00607 0.01872 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.13348 0.16000 0.16001 0.16043 0.16651 0.16930 0.21658 0.22039 0.23431 0.24964 0.25004 0.26732 0.27598 0.35133 0.35169 0.35170 0.35335 0.42259 0.42722 0.45384 0.46493 0.46939 0.50419 RFO step: Lambda=-6.73536187D-07. 1 2 0.00055875 0.00000035 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.71053 3.46586 2.61602 2.67713 2.67417 2.66858 2.06943 2.67043 2.07118 2.66488 2.06677 2.66322 2.06689 1.68961 2.04941 2.14569 2.08808 2.10019 2.10252 2.08048 2.10038 2.10840 2.07440 2.08172 2.09406 2.10740 2.08173 2.09435 2.10711 2.08449 2.08444 2.11426 -3.13908 0.00288 -3.14113 0.00067 0.00011 -3.14127 3.14126 -0.00031 0.00004 -3.14153 -0.00013 3.14152 3.14126 -0.00028 -0.00018 3.14146 3.14139 -0.00016 -3.14155 -0.00001 -0.00002 3.14153 -3.14148 0.00016 0.00007 -3.14148 0.00017 0.00003 -0.00028 -0.00003 -0.00006 0.00002 -0.00005 0.00025 -0.00008 0.00023 -0.00003 -0.00005 -0.00002 -0.00009 -0.00013 -0.00006 0.00019 -0.00012 0.00001 0.00011 -0.00009 0.00009 0.00000 0.00004 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -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 0.00025 0.00040 0.00008 -0.00002 -0.00025 0.00001 -0.00002 0.00008 -0.00002 -0.00009 -0.00008 -0.00016 -0.00007 0.00016 -0.00029 0.00007 0.00023 -0.00007 -0.00007 0.00015 -0.00010 -0.00007 0.00017 -0.00022 0.00021 0.00001 -0.00017 0.00016 0.00001 -0.00016 -0.00017 0.00033 -0.00016 -0.00021 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00084 0.00002 -0.00105 -0.00004 -0.00003 0.00000 -0.00012 0.00050 -0.00022 0.00053 -0.00004 -0.00005 -0.00001 -0.00079 -0.00051 -0.00022 0.00073 -0.00054 0.00000 0.00055 -0.00037 0.00052 -0.00014 0.00022 -0.00001 -0.00021 -0.00004 -0.00005 0.00009 -0.00008 0.00007 0.00001 -0.00117 -0.00119 -0.00009 -0.00022 -0.00006 -0.00020 0.00007 0.00005 0.00005 0.00002 0.00002 0.00002 0.00015 0.00015 0.00002 0.00004 0.00004 0.00007 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00007 -0.00004 -0.00009 0.00109 0.00042 -0.00097 -0.00005 -0.00029 0.00001 -0.00014 0.00057 -0.00024 0.00044 -0.00012 -0.00022 -0.00009 -0.00064 -0.00081 -0.00015 0.00096 -0.00062 -0.00008 0.00070 -0.00047 0.00045 0.00002 0.00000 0.00020 -0.00020 -0.00021 0.00011 0.00010 -0.00024 -0.00010 0.00034 -0.00133 -0.00140 -0.00012 -0.00025 -0.00006 -0.00019 0.00009 0.00007 0.00002 0.00000 0.00003 0.00002 0.00016 0.00015 0.00004 0.00005 0.00007 0.00007 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00007 -0.00002 -0.00008 3.71162 3.46628 2.61505 2.67708 2.67388 2.66859 2.06929 2.67100 2.07094 2.66532 2.06665 2.66300 2.06680 1.68898 2.04860 2.14554 2.08904 2.09957 2.10244 2.08118 2.09991 2.10885 2.07442 2.08172 2.09426 2.10720 2.08152 2.09446 2.10721 2.08425 2.08433 2.11460 -3.14041 0.00148 -3.14125 0.00042 0.00005 -3.14146 3.14135 -0.00024 0.00007 -3.14153 -0.00010 3.14154 3.14142 -0.00012 -0.00014 3.14151 3.14146 -0.00008 -3.14157 0.00003 -0.00003 3.14157 -3.14150 0.00009 0.00005 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000078 0.002151 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.964771e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 4 5 5 6 6 7 7 8 3 13 4 5 6 9 7 10 8 11 8 12 1.9635 1.8341 1.3843 1.4167 1.4151 1.4122 1.0951 1.4131 1.096 1.4102 1.0937 1.4093 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 1 1 6 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 96.8077 117.4225 122.9391 119.6384 120.332 120.4652 119.2027 120.3432 120.8024 118.8544 119.274 119.9809 120.7451 119.2741 119.9972 120.7286 119.4322 119.4295 121.1383 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 13 13 2 2 5 5 2 2 4 4 3 3 9 9 3 3 10 10 4 4 11 11 5 5 12 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 6 9 6 9 7 10 7 10 8 11 8 11 8 12 8 12 1 7 1 7 1 6 1 -179.8558 0.1652 -179.9734 0.0386 0.0064 -179.9816 179.9811 -0.0176 0.0025 -179.9962 -0.0074 179.996 179.9807 -0.0159 -0.0101 179.9923 179.9886 -0.009 -179.9977 -0.0004 -0.0011 179.9962 -179.9936 0.0091 0.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.03319999999997 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 6.461500 0.000000 4.679500 1.782000 0.000000 4.161496 2.757709 1.394795 0.000000 4.161221 2.758290 1.394959 2.416100 0.000000 2.855553 4.058002 2.415876 1.394900 2.789777 0.000000 2.855227 4.058450 2.416059 2.789931 1.394900 2.416100 0.000000 1.889702 4.571800 2.789801 2.416182 2.416099 1.394972 1.394982 0.000000 4.999009 2.911358 2.166244 1.087269 3.408456 2.143780 3.877066 3.394242 0.000000 4.995934 2.916432 2.168721 3.409815 1.087123 3.876702 2.141084 3.392387 4.321103 0.000000 2.982754 4.902686 3.394595 2.144995 3.876557 1.086879 3.407114 2.164455 2.449401 4.963541 0.000000 2.982277 4.903406 3.394909 3.876817 2.145132 3.407232 1.086986 2.164584 4.964003 2.445503 4.315800 0.000000 6.767889 1.341294 2.365505 3.671685 2.656839 4.778159 4.050771 4.929062 4.086450 2.288653 5.754158 4.651818 0.000000 5.5788506 0.4453076 0.4123906 -9.92474 -9.92322 -7.70524 -5.72849 -5.72268 -5.71387 -0.82299 -0.77898 -0.72786 -0.70424 -0.65003 -0.57815 -0.54942 -0.47921 -0.44416 -0.42701 -0.40261 -0.39600 -0.36645 -0.34997 -0.33224 -0.30717 -0.30549 -0.25933 -0.25044 -0.24923 -0.19827 -0.05535 -0.04817 -0.03264 -0.00405 0.03378 0.04129 0.04913 0.05996 0.08989 0.10789 0.14133 0.14776 0.16701 0.19180 0.20441 0.22929 0.27502 0.29002 0.29800 0.31492 0.33824 0.34999 0.35114 0.35420 0.36771 0.37552 0.39228 0.40203 0.40632 0.41029 0.42643 0.45217 0.45442 0.47710 0.48021 0.51670 0.55010 0.56995 0.61823 0.62428 0.65866 0.67706 0.72593 0.75830 0.80128 0.88990 0.93641 0.94735 0.95656 0.98119 1.02321 1.14749 1.19056 1.29337 1.42969 5.08109 5.13138 5.18047 7.34207 7.77702 22.26297 22.50888 22.54985 22.62384 22.66862 22.77651 191.63841 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 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 -88.10072 -9.96019 -9.95285 -9.92524 -9.92491 -9.92474 -9.92322 -7.70524 -5.72849 -5.72268 -5.71387 -0.82299 -0.77898 -0.72786 -0.70424 -0.65003 -0.57815 -0.54942 -0.47921 -0.44416 -0.42701 -0.40261 -0.39600 -0.36645 -0.34997 -0.33224 -0.30717 -0.30549 -0.25933 -0.25044 -0.24923 -0.19827 -0.05535 -0.04817 -0.03264 -0.00405 0.03378 0.04129 0.04913 0.05996 0.08989 0.10789 0.14133 0.14776 0.16701 0.19180 0.20441 0.22929 0.27502 0.29002 0.29800 0.31492 0.33824 0.34999 0.35114 0.35420 0.36771 0.37552 0.39228 0.40203 0.40632 0.41029 0.42643 0.45217 0.45442 0.47710 0.48021 0.51670 0.55010 0.56995 0.61823 0.62428 0.65866 0.67706 0.72593 0.75830 0.80128 0.88990 0.93641 0.94735 0.95656 0.98119 1.02321 1.14749 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-0.05911 -0.12496 0.12613 -0.02319 -0.00950 0.07374 -0.01609 0.00000 -0.00043 0.00001 -0.00021 -0.00006 -0.00027 -0.00015 -0.00008 0.00002 0.00001 0.00000 0.03222 0.01044 -0.02552 0.06909 0.02663 -0.08755 -0.09012 0.08220 -0.01093 -0.11290 0.17944 0.03648 0.00009 -0.07836 0.12235 0.00947 0.08057 -0.00578 0.00022 0.00000 0.00023 0.00009 0.00005 -0.05575 0.00899 0.02862 0.00271 -0.00007 -0.03064 -0.00005 0.04293 0.00776 -0.07807 0.02436 0.01733 -0.11421 -0.11388 -0.00031 -0.04297 -0.02950 0.00029 -0.11056 0.05347 0.00110 0.03280 -0.03199 0.00268 -0.14381 0.03572 0.00140 -0.01484 -0.04587 0.02138 -0.00042 -0.00388 -0.06040 0.11747 -0.00086 -0.03168 -0.03946 -0.04144 0.10563 0.03996 0.05599 -0.01096 0.04861 -0.15112 -0.14547 0.01878 0.36237 -0.00848 -0.10360 0.71772 -0.79124 0.81458 -0.75305 -0.00014 0.00388 -0.00264 0.03932 0.10107 0.02214 0.01028 0.00965 0.00107 -0.00048 -0.01560 0.00085 0.00003 0.00285 -0.00097 0.00223 -0.00085 0.00106 -0.00099 0.00049 0.00057 -0.00102 0.00000 0.00523 -0.01521 -0.00254 -0.01339 -0.00537 -0.00201 0.00696 0.04472 -0.01883 -0.06410 0.12411 0.06743 0.00020 -0.06905 0.09951 0.01109 0.09697 0.02742 0.00027 0.00005 0.00033 0.00068 -0.00018 -0.18788 0.07043 -0.06820 0.25911 0.00008 -0.07090 -0.00093 0.48281 -0.42162 -0.55420 0.42198 -0.24626 -0.51406 -1.24232 -0.00561 -0.91253 -0.05479 0.00442 -1.30230 2.16875 0.00914 -0.15794 -0.16904 0.01658 -1.97945 0.41689 0.01848 0.33945 -0.95952 0.82409 -0.00141 -0.00620 0.01758 0.96441 -0.00844 0.77078 -2.48684 1.30872 2.38841 0.87737 -0.06181 0.79356 -0.19790 0.27134 0.46109 0.56268 -1.09683 0.74144 1.78971 -1.83296 2.40602 -2.64337 2.51329 0.00038 -0.12441 -0.03961 -0.29551 -0.78431 -0.06296 -0.10332 -0.13749 -0.02573 0.00799 0.07426 -0.00593 -0.00002 -0.00004 -0.00003 -0.00016 -0.00009 0.00005 -0.00004 -0.00046 -0.00096 -0.00047 0.00000 0.02226 -0.04670 0.09351 0.00210 0.11021 0.02276 -0.07238 -0.12595 0.06600 0.08131 0.10983 -0.10640 0.00026 -0.14112 -0.02855 -0.01239 -0.11893 0.00970 -0.00055 0.00002 0.00064 0.00116 -0.00202 -0.04967 0.19614 -0.10179 -0.03048 0.00042 0.00104 -0.00029 -0.02016 0.08124 -0.05608 0.03670 0.00121 -0.00516 0.13034 0.00108 0.02505 -0.08461 -0.00061 0.01760 0.02834 0.00047 -0.04419 0.04774 -0.00220 -0.00843 0.08239 -0.00034 -0.05795 -0.01633 -0.16227 -0.00041 -0.00392 -0.07045 0.18771 -0.00556 -0.16597 -0.12577 -0.03552 -0.07065 0.28847 -0.09897 -0.13170 0.72720 0.71540 0.00029 0.40871 0.61176 -0.13421 -0.04647 -0.07580 0.29815 0.01485 -0.03787 0.00089 -0.03862 0.16403 0.04126 0.02584 0.00679 0.00323 0.00196 -0.00280 0.00298 0.00328 0.00488 0.00028 0.00033 -0.00106 0.00058 0.00032 -0.00065 -0.00039 0.00424 0.00349 0.00167 0.00001 0.00269 -0.01520 0.03243 0.00091 0.04255 0.01442 -0.04185 -0.07827 0.06048 0.08399 0.10164 -0.08889 0.00043 -0.16009 -0.05476 -0.01162 -0.11447 0.00616 -0.00061 -0.00053 0.00121 0.00674 -0.00762 -0.27087 1.04268 -0.74837 -0.19819 0.00385 -0.03419 -0.00438 0.13446 0.11676 -0.35124 -0.02032 -0.27575 0.19048 0.50857 -0.00021 -0.13238 0.03859 -0.00096 -0.10173 -0.07309 -0.00267 -0.03698 0.45548 -0.01664 -0.14320 0.00172 0.00277 -0.16532 0.15532 0.00745 -0.00051 -0.00929 -0.18831 0.46087 -0.00668 -0.27833 0.14982 -0.07630 -0.05714 -0.43072 -0.45980 0.43496 -1.74008 -0.77008 0.11155 0.05172 -0.76371 0.65492 0.10236 0.23572 -0.44314 -0.03659 -0.05439 -0.00227 0.05854 -0.38124 -0.31372 -0.02851 0.00968 -0.05925 -0.01283 0.02560 -0.01204 -0.00910 -0.05891 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21219 0.79249 0.94017 1.37781 1.35888 0.15732 0.53143 0.54798 0.00642 0.02793 0.01976 0.74100 1.22742 0.97659 1.00898 1.07386 0.88845 1.79257 1.79429 1.81145 0.21172 0.21071 0.20944 0.62815 0.66199 0.86094 0.39343 0.47918 1.00160 1.17436 0.81402 0.74719 0.61836 0.85307 0.95322 0.80652 -0.06102 0.02580 0.25765 1.17433 0.81411 0.75396 0.50275 0.91921 0.93523 0.78478 0.00471 0.10725 0.22423 1.17434 0.81409 0.75330 0.48519 0.92052 0.92681 0.79098 -0.00168 0.08956 0.23682 1.17437 0.81408 0.75768 0.49252 0.92274 0.93758 0.76843 -0.02402 0.10429 0.21677 1.17437 0.81407 0.75750 0.49275 0.92309 0.93705 0.76933 -0.02168 0.10551 0.21524 1.17441 0.81405 0.74632 0.64028 0.78660 0.95401 0.83912 -0.06755 0.06765 0.27995 0.51653 0.23037 0.51872 0.24532 0.51583 0.22949 0.51601 0.23047 0.51444 0.37249 1.0710 1.0967 0.0157 1.5330 -66.5634 -54.4454 -68.0031 4.5314 0.0569 0.0378 -3.5594 8.5586 -4.9991 4.5314 0.0569 0.0378 16.4195 -2.3057 -0.0825 12.4113 16.0777 0.2130 2.8202 -0.9008 -0.0167 0.1285 -2048.6067 -288.3975 -84.8367 54.1721 0.6587 -5.3553 -0.0040 -0.0037 -0.0252 -375.0960 -385.0327 -76.0728 0.4170 0.0517 -2.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 184.03319999999997 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 6.613209 0.000000 4.780689 1.834054 0.000000 4.248842 2.786392 1.416678 0.000000 4.249118 2.861601 1.415109 2.447919 0.000000 2.926667 4.117281 2.453927 1.412151 2.829656 0.000000 2.925912 4.169453 2.453552 2.829598 1.413131 2.455651 0.000000 1.963526 4.649928 2.817164 2.435234 2.435322 1.410196 1.409315 0.000000 5.094908 2.898458 2.186178 1.095095 3.444379 2.168507 3.924651 3.424502 0.000000 5.091921 3.033118 2.189121 3.447724 1.096021 3.925571 2.166351 3.422883 4.360861 0.000000 3.033562 4.961472 3.443866 2.175748 3.923341 1.093687 3.447596 2.182138 2.492991 5.019255 0.000000 3.032356 5.038128 3.443425 3.923345 2.176856 3.447679 1.093748 2.181219 5.018400 2.488916 4.353219 0.000000 6.960754 1.384339 2.425299 3.735434 2.773923 4.878669 4.186824 5.043472 4.116974 2.417511 5.857155 4.815383 0.000000 5.4275540 0.4255138 0.3945792 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1891 NPrTT= 9078 LenC2= 1838 LenP2D= 6661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 9.79D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -642.525204572514 -642.554447393329 -0.029242820815 -642.650805885491 -0.096358492163 -642.650437284352 0.000368601139 -642.652845415501 -0.002408131149 -642.655213768443 -0.002368352942 -642.655227322782 -0.000013554339 -642.655228950443 -0.000001627661 -642.655228988418 -0.000000037975 -642.655229003844 -0.000000015426 -642.655229005686 -0.000000001842 -642.655229005793 -0.000000000107 -642.655229005811 -0.000000000018 -642.655229006 13 6.319440400609e+02 -2.237501442639e+03 5.984801725977e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13222492. IVT= 49167 IEndB= 49167 NGot= 402653184 MDV= 390350293 LenX= 390350293 LenY= 390340051 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.21361553e-01 4.31464019e-01 6.19506495e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 6 6 6 6 6 6 1 1 1 1 1 -0.027115034 -0.000009656 -0.000024310 0.020870151 -0.025160888 -0.000219057 0.004784853 0.006461626 0.000067466 0.003643810 -0.011067444 -0.000076457 -0.004096451 0.008491048 -0.000051114 -0.004645129 -0.010964786 -0.000028779 -0.004887098 0.011831896 0.000042191 0.009788615 0.000245187 0.000071179 0.003324702 -0.004027272 0.000028460 0.003052331 0.004976171 -0.000009560 -0.003388804 -0.003888290 -0.000002105 -0.003627467 0.003826863 -0.000005669 0.002295520 0.019285546 0.000207754 0.027115034 0.008752702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.661321342644 -642.661339958493 -0.000018615848 -642.661339188181 0.000000770312 -642.661340645787 -0.000001457606 -642.661340738248 -0.000000092462 -642.661340753205 -0.000000014957 -642.661340754198 -0.000000000993 -642.661340754285 -0.000000000087 -642.661340754308 -0.000000000024 -642.661340754308 0.000000000000 -642.661340754 10 6.314551405306e+02 -2.223973926600e+03 5.920002346215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13222492. IVT= 49167 IEndB= 49167 NGot= 402653184 MDV= 390350293 LenX= 390350293 LenY= 390340051 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= 4950 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 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 -88.106704 -9.968958 -9.961200 -9.932720 -9.932405 -9.931831 -9.930094 -7.709029 -5.732419 -5.727148 -5.717631 -0.812962 -0.764937 -0.719385 -0.701689 -0.649375 -0.575910 -0.547184 -0.474143 -0.439479 -0.426397 -0.401532 -0.391925 -0.360337 -0.347438 -0.332325 -0.310130 -0.299939 -0.258667 -0.249961 -0.248948 -0.201842 -0.060497 -0.053952 -0.051839 -0.018345 0.014814 0.041485 0.049296 0.056572 0.080687 0.103439 0.135070 0.141554 0.161166 0.190545 0.197512 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-0.04111 -0.00044 0.06579 -0.35308 -0.27437 0.08502 0.00661 -0.05344 -0.00455 0.02324 0.01374 0.00714 -0.05352 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21415 0.78415 0.92791 1.37363 1.35811 0.17391 0.54350 0.55874 0.00642 0.02829 0.02115 0.74103 1.22737 0.97727 1.00867 1.07751 0.89880 1.79115 1.79355 1.81169 0.21209 0.21102 0.20957 0.60684 0.64798 0.86143 0.40204 0.50795 1.00992 1.17445 0.81406 0.74518 0.63827 0.82965 0.93871 0.79704 -0.04477 0.02859 0.25990 1.17438 0.81414 0.75488 0.51738 0.90984 0.92754 0.77680 0.00232 0.09966 0.23120 1.17438 0.81414 0.75303 0.50693 0.90800 0.92188 0.78448 -0.01523 0.09378 0.24115 1.17441 0.81411 0.75787 0.51047 0.91292 0.93196 0.76506 -0.02312 0.10644 0.22240 1.17440 0.81411 0.75772 0.51004 0.91293 0.93124 0.76681 -0.01840 0.10204 0.22200 1.17452 0.81406 0.74840 0.64803 0.75369 0.94386 0.82933 -0.01755 0.03611 0.27322 0.51295 0.23789 0.51400 0.25302 0.51181 0.23408 0.51187 0.23495 0.49446 0.38832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S C C C C C C H H H H H 0.010049 0.004097 -0.181080 -0.208143 -0.182525 -0.172504 -0.172886 -0.203669 0.249166 0.232980 0.254111 0.253180 0.117224 0.00000 5.12375676e-01 4.27534171e-01 2.08289732e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3023 1.0867 0.0053 1.6962 -66.6617 -54.4167 -68.5685 4.4389 0.0174 0.0190 -3.4461 8.7989 -5.3529 4.4389 0.0174 0.0190 23.3542 -0.2753 -0.1235 12.7098 17.0128 0.0270 3.4486 -0.2525 -0.0181 0.0486 -2132.1633 -293.7421 -86.1793 59.5306 -0.7527 -2.4949 -0.0356 -1.1727 -0.0821 -392.5804 -404.1855 -77.9329 0.1638 -0.3140 -1.3795 0 -642.6613408 6.549E-9 1.444E-4 -2.562059,6.5417784,-3.9797193,3.300199,0.0129458,0.0141027 C01 [X(C6H5Br1S1)] 0.5123757 0.4275342 0.0020829 @ -0.000174263 -0.000015793 0.000000178 0.000105028 0.000229668 0.000010436 -0.000347088 0.000073438 -0.000003887 0.000157376 -0.000220501 0.000006620 0.000484964 0.000109720 0.000000999 0.000125165 -0.000123386 -0.000001455 -0.000290863 -0.000056418 0.000000791 0.000064733 0.000236188 0.000002155 0.000023390 0.000067579 -0.000008034 -0.000079869 -0.000051223 0.000000034 0.000000369 0.000034956 0.000002088 0.000010535 -0.000016723 -0.000003151 -0.000079476 -0.000267506 -0.000006774 184.03319999999997 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000066049 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H5BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.03319999999997 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8670.inp" -scrdir="/scratch/" chk=000066049-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 000066049 1 2 3 4 5 6 7 8 9 10 11 12 13 79 32 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 (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| 0.000495 0.000146 0.003469 0.000886 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -8.500252e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 357.8571831758 99 219 99 32 32 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 184.03319999999997 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; 0.000000 6.613209 0.000000 4.780690 1.834054 0.000000 4.248843 2.786392 1.416678 0.000000 4.249118 2.861601 1.415110 2.447919 0.000000 2.926667 4.117282 2.453927 1.412152 2.829656 0.000000 2.925912 4.169453 2.453553 2.829599 1.413131 2.455652 0.000000 1.963526 4.649928 2.817164 2.435234 2.435321 1.410196 1.409314 0.000000 5.094908 2.898459 2.186178 1.095095 3.444379 2.168507 3.924652 3.424502 0.000000 5.091921 3.033118 2.189122 3.447724 1.096021 3.925571 2.166351 3.422882 4.360861 0.000000 3.033562 4.961473 3.443866 2.175749 3.923341 1.093687 3.447597 2.182138 2.492991 5.019255 0.000000 3.032355 5.038128 3.443425 3.923346 2.176857 3.447679 1.093748 2.181219 5.018400 2.488915 4.353219 0.000000 6.960755 1.384339 2.425299 3.735434 2.773924 4.878670 4.186825 5.043472 4.116975 2.417512 5.857156 4.815383 0.000000 C6H5BrS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 184.03319999999997 AuxInfo=1/0/N:6,7,4,5,8,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13BrSC3C3C3C3C3C3HHHHH/rB:;s2;s3;s3;s4;s5;s1s6s7;s4;s5;s6;s7;s2;/rC:;;;;;;;;;;;;; 5.4275523 0.4255137 0.3945792 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= 1891 NPrTT= 9078 LenC2= 1838 LenP2D= 6661. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 99 RedAO= T EigKep= 9.79D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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= 98 98 98 98 98 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -642.544767582691 -642.567830352449 -0.023062769758 -642.656206527278 -0.088376174828 -642.656215534245 -0.000009006968 -642.661120501155 -0.004904966910 -642.661317561085 -0.000197059930 -642.661337366464 -0.000019805378 -642.661339526062 -0.000002159598 -642.661339576748 -0.000000050687 -642.661339583735 -0.000000006987 -642.661339584288 -0.000000000552 -642.661339584330 -0.000000000043 -642.661339584334 -0.000000000004 -642.661339584 13 6.314551384122e+02 -2.223973860606e+03 5.920001994335e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13222652. IVT= 49327 IEndB= 49327 NGot= 402653184 MDV= 390350133 LenX= 390350133 LenY= 390339891 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652951 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13204856. 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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.10D-15 2.38D-09 XBig12= 3.34D+02 1.33D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.10D-15 2.38D-09 XBig12= 5.16D+01 2.05D+00. 39 vectors produced by pass 2 Test12= 5.10D-15 2.38D-09 XBig12= 1.05D+00 2.68D-01. 39 vectors produced by pass 3 Test12= 5.10D-15 2.38D-09 XBig12= 1.82D-03 8.22D-03. 33 vectors produced by pass 4 Test12= 5.10D-15 2.38D-09 XBig12= 3.69D-07 8.18D-05. 7 vectors produced by pass 5 Test12= 5.10D-15 2.38D-09 XBig12= 4.08D-11 8.91D-07. 1 vectors produced by pass 6 Test12= 5.10D-15 2.38D-09 XBig12= 3.47D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 197 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.481 2.077 85.179 0.002 0.018 33.054 291.014 1.481 177.591 -0.002 0.045 45.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT225.700S 2017-05-31T01:55:11.000+02:00 -88.10670 -9.96896 -9.96120 -9.93272 -9.93240 -9.93183 -9.93009 -7.70903 -5.73242 -5.72715 -5.71763 -0.81296 -0.76494 -0.71939 -0.70169 -0.64938 -0.57591 -0.54718 -0.47414 -0.43948 -0.42640 -0.40153 -0.39193 -0.36034 -0.34744 -0.33232 -0.31013 -0.29994 -0.25867 -0.24996 -0.24895 -0.20184 -0.06050 -0.05395 -0.05184 -0.01835 0.01481 0.04148 0.04930 0.05657 0.08069 0.10344 0.13507 0.14155 0.16117 0.19055 0.19751 0.21949 0.27427 0.28240 0.29663 0.31571 0.33424 0.34292 0.34886 0.35302 0.36269 0.37386 0.38960 0.39159 0.40247 0.40331 0.41745 0.44163 0.45710 0.47293 0.47889 0.50909 0.54785 0.56410 0.59269 0.60214 0.65491 0.67832 0.72223 0.74442 0.78655 0.88643 0.92676 0.93700 0.94688 0.97598 1.01222 1.13934 1.18322 1.28323 1.41758 5.07846 5.12109 5.16790 7.26310 7.49206 22.25656 22.49727 22.54082 22.60807 22.65110 22.75005 191.60965 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br S C C C C C C H H H H H 0.010049 0.004102 -0.181089 -0.208132 -0.182528 -0.172517 -0.172876 -0.203668 0.249165 0.232981 0.254114 0.253178 0.117220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br S C C C C C C 0.010049 0.121322 -0.181089 0.041033 0.050453 0.081598 0.080302 -0.203668 0.00000 5.15693341e-01 4.23520580e-01 1.29917239e-03 1.62481217e+02 2.07701002e+00 8.51790001e+01 1.69779644e-03 1.76240975e-02 3.30536719e+01 -9.7312 -3.5990 -0.0008 0.0005 0.0014 21.8061 83.1456 160.4130 173.8246 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 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 83.1433 159.9990 173.8228 247.2432 269.8758 309.3821 403.2262 459.3976 479.3406 619.1560 691.9339 700.8390 807.4376 820.9929 882.1437 938.8767 958.1660 984.6509 1058.9627 1083.2444 1112.9077 1191.3922 1291.6377 1356.1454 1386.1399 1455.2487 1573.0418 1578.2435 2447.3937 3132.6406 3145.7288 3169.1968 3173.1043 11.0391 1.0915 8.6252 22.5724 5.5892 4.2183 2.8625 9.6430 2.9489 7.1328 3.8728 7.3508 1.3890 1.3163 1.1121 1.3282 1.3644 5.9597 4.0348 2.4201 1.3677 1.1129 1.2386 4.8853 3.7138 2.1143 7.5881 6.2775 1.0383 1.0900 1.0894 1.0953 1.0969 0.0450 0.0165 0.1535 0.8130 0.2398 0.2379 0.2742 1.1991 0.3992 1.6111 1.0925 2.1273 0.5335 0.5227 0.5099 0.6898 0.7380 3.4044 2.6658 1.6731 0.9981 0.9307 1.2175 5.2936 4.2042 2.6381 11.0628 9.2126 3.6642 6.3023 6.3513 6.4819 6.5068 0.3638 30.3955 0.9265 0.9771 0.4144 2.4972 0.1908 19.2488 37.7908 0.2208 0.0281 1.1048 50.7112 22.6770 10.8455 0.1831 0.0021 86.0847 8.8777 65.6293 7.6323 4.7385 0.4516 6.1233 5.5176 105.8643 0.1115 1.1561 14.8976 7.0705 3.4194 6.9513 0.9396 35 16 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.32 0.00 0.00 -0.17 0.00 0.00 -0.30 0.00 0.00 -0.27 0.00 0.00 -0.34 0.00 0.00 -0.32 0.00 0.00 -0.27 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.36 0.00 0.00 -0.33 0.00 0.00 0.07 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