Gaussian 09 GINC-KIMIK2029 CBGUSER 000236556 EM64L-G09RevD.01 16-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 216.03529999999995 0 1 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10003.inp" -scrdir="/scratch/" chk=000236556.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 000236556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 32 16 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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 1 2 2 3 4 4 5 5 5 6 6 6 6 7 8 10 8 10 9 7 10 9 14 15 7 9 11 12 8 13 1.841 1.733 1.768 1.2181 1.4229 1.3059 1.3898 1.0111 1.0091 1.4864 1.5257 1.1154 1.1159 1.3701 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 9 14 7 7 7 9 9 11 4 4 6 2 2 7 3 3 5 1 1 2 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 14 15 15 9 11 12 11 12 12 6 8 8 7 13 13 5 6 6 2 4 4 89.6922 111.5267 122.0552 119.4168 116.315 112.5331 110.77 110.3241 107.9162 109.7277 105.2918 118.4138 114.4385 127.1455 110.5359 121.644 127.818 121.0842 122.6676 116.1598 129.6704 116.5236 113.8058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 10 10 7 7 14 14 15 15 9 9 11 11 12 12 7 7 11 11 12 12 4 4 6 6 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 10 10 7 7 10 10 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 7 13 1 4 6 8 1 2 3 6 3 6 4 8 4 8 4 8 3 5 3 5 3 5 2 13 2 13 0.2415 -179.2757 179.7344 -0.1236 -179.2767 0.2237 -179.9059 -0.0281 170.3994 -12.9301 7.9289 -175.4007 -75.3159 105.2547 163.7832 -15.6462 47.5983 -131.8311 -115.6227 67.7646 6.8997 -169.713 121.1293 -55.4833 -0.3128 179.167 179.136 -1.3843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 2701 NPrTT= 13250 LenC2= 2574 LenP2D= 9118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.74D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00759 0.01618 0.01795 0.01839 0.02058 0.02214 0.03018 0.03903 0.04977 0.05100 0.06022 0.10514 0.14397 0.15135 0.15380 0.16080 0.17628 0.20447 0.22846 0.23174 0.24863 0.25026 0.25666 0.27020 0.28236 0.30464 0.32040 0.32094 0.32839 0.36278 0.39515 0.41677 0.46287 0.46729 0.47721 0.49185 0.62211 0.91147 RFO step: Lambda=-3.85512118D-07. 1 2 3 0.00144228 0.00000106 0.00000000 0.00000133 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.62793 3.40167 3.44660 2.39131 2.67835 2.47841 2.60221 1.93959 1.92648 2.84945 2.93219 2.08017 2.09470 2.61725 2.05570 1.51068 1.95812 2.09897 2.06896 2.11398 2.03258 1.92493 1.90699 1.85557 1.86406 1.87257 2.08770 1.99596 2.19935 1.94901 2.09240 2.24178 2.15919 2.11066 2.01233 2.09693 2.17524 2.01101 0.00128 -3.13997 3.13611 -0.00081 -3.12146 0.00093 -3.13656 0.00012 3.10505 -0.08462 0.01703 3.11055 -0.99051 2.17271 -3.10647 0.05674 1.12242 -1.99755 -2.45917 0.72905 -0.30686 2.88135 1.68847 -1.40651 -0.00154 3.13967 3.11942 -0.02256 0.00000 0.00001 -0.00008 -0.00005 -0.00003 0.00006 0.00005 -0.00003 0.00002 -0.00005 -0.00015 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00026 0.00008 0.00007 0.00009 0.00006 -0.00003 -0.00007 0.00004 0.00003 -0.00005 0.00003 0.00002 0.00006 0.00007 -0.00013 0.00005 -0.00006 0.00001 0.00003 0.00001 -0.00004 0.00000 0.00002 0.00005 0.00002 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00005 0.00001 0.00006 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00028 -0.00011 -0.00001 -0.00003 0.00014 -0.00004 0.00000 -0.00002 -0.00013 -0.00020 0.00005 0.00007 0.00005 0.00001 0.00007 -0.00006 0.00000 0.00000 0.00005 0.00006 0.00015 0.00004 0.00013 -0.00023 -0.00018 0.00005 0.00001 -0.00005 0.00001 0.00005 -0.00006 0.00016 0.00008 -0.00024 0.00024 -0.00020 -0.00003 0.00019 0.00032 -0.00038 0.00009 -0.00001 0.00050 0.00014 -0.00034 0.00096 0.00107 -0.00005 0.00005 0.00275 0.00218 0.00242 0.00184 0.00252 0.00194 -0.00081 -0.00091 -0.00047 -0.00057 -0.00072 -0.00082 -0.00043 -0.00056 0.00012 -0.00001 0.00007 0.00026 -0.00047 0.00004 -0.00010 0.00008 0.00013 0.00004 0.00007 0.00023 -0.00001 -0.00010 -0.00013 0.00005 -0.00001 0.00008 -0.00006 -0.00001 0.00003 -0.00014 -0.00074 0.00000 0.00007 0.00009 0.00033 0.00033 -0.00008 0.00010 -0.00001 -0.00022 0.00016 0.00005 -0.00010 0.00001 0.00006 -0.00006 -0.00003 0.00009 0.00085 -0.00016 -0.00136 -0.00012 0.00070 0.00133 0.00067 -0.00063 -0.00141 -0.00202 0.00088 0.00026 -0.00087 -0.00158 -0.00045 -0.00116 -0.00090 -0.00161 0.00114 0.00174 0.00072 0.00131 0.00128 0.00188 -0.00141 -0.00030 -0.00074 0.00038 0.00006 -0.00002 -0.00058 0.00004 -0.00014 0.00022 0.00009 0.00003 0.00005 0.00010 -0.00021 -0.00005 -0.00006 0.00010 0.00000 0.00015 -0.00012 -0.00001 0.00003 -0.00009 -0.00067 0.00015 0.00011 0.00022 0.00010 0.00015 -0.00002 0.00011 -0.00007 -0.00020 0.00021 -0.00001 0.00007 0.00008 -0.00017 0.00017 -0.00023 0.00006 0.00104 0.00016 -0.00174 -0.00003 0.00069 0.00183 0.00082 -0.00097 -0.00044 -0.00096 0.00083 0.00031 0.00188 0.00060 0.00196 0.00068 0.00162 0.00034 0.00033 0.00083 0.00025 0.00074 0.00057 0.00106 -0.00184 -0.00086 -0.00061 0.00036 3.62799 3.40165 3.44602 2.39134 2.67822 2.47863 2.60230 1.93963 1.92653 2.84955 2.93198 2.08012 2.09464 2.61735 2.05570 1.51084 1.95800 2.09896 2.06899 2.11390 2.03191 1.92508 1.90710 1.85578 1.86416 1.87273 2.08768 1.99607 2.19928 1.94880 2.09260 2.24178 2.15926 2.11074 2.01216 2.09710 2.17500 2.01106 0.00232 -3.13981 3.13437 -0.00084 -3.12077 0.00276 -3.13574 -0.00085 3.10461 -0.08557 0.01785 3.11086 -0.98862 2.17331 -3.10451 0.05742 1.12404 -1.99721 -2.45884 0.72987 -0.30662 2.88209 1.68903 -1.40544 -0.00338 3.13881 3.11881 -0.02219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000055 0.004616 0.001442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.332449e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 4 4 5 5 5 6 6 6 6 7 8 10 8 10 9 7 10 9 14 15 7 9 11 12 8 13 1.9198 1.8001 1.8239 1.2654 1.4173 1.3115 1.377 1.0264 1.0194 1.5079 1.5516 1.1008 1.1085 1.385 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 7 9 9 14 7 7 7 9 9 11 4 4 6 2 2 7 3 3 5 1 1 2 2 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 14 15 15 9 11 12 11 12 12 6 8 8 7 13 13 5 6 6 2 4 4 86.5558 112.1919 120.2621 118.5428 121.1223 116.4584 110.2903 109.2625 106.3161 106.8027 107.2905 119.6163 114.3601 126.0133 111.6698 119.8855 128.4447 123.7123 120.9316 115.298 120.1451 124.632 115.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 10 10 8 8 10 10 7 7 14 14 15 15 9 9 11 11 12 12 7 7 11 11 12 12 4 4 6 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 10 10 7 7 10 10 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 7 13 1 4 6 8 1 2 3 6 3 6 4 8 4 8 4 8 3 5 3 5 3 5 2 13 2 0.0732 -179.9071 179.6859 -0.0463 -178.8467 0.0533 -179.7117 0.0068 177.9062 -4.8483 0.9756 178.2211 -56.7518 124.4871 -177.9878 3.2511 64.3101 -114.451 -140.8998 41.7713 -17.5819 165.0893 96.742 -80.5868 -0.0882 179.8899 178.7295 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.03529999999995 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.266647 0.000000 6.797815 5.611584 0.000000 2.691097 2.587497 4.303948 0.000000 5.272222 5.236685 2.272305 3.141900 0.000000 5.190293 4.018934 2.412040 2.499344 2.475699 0.000000 3.981115 2.558582 3.425231 1.422861 3.078728 1.486417 0.000000 4.304786 1.733034 4.152552 2.348328 4.256974 2.558510 1.370071 0.000000 5.714722 4.861715 1.218102 3.195367 1.389788 1.525734 2.505090 3.519845 0.000000 1.841022 1.768016 5.348517 1.305900 4.285396 3.629004 2.256884 2.469082 4.336236 0.000000 6.081529 4.396320 2.529735 3.421849 3.383232 1.115447 2.151647 2.725256 2.149225 4.397171 0.000000 5.283509 4.612205 3.133899 2.720805 2.738657 1.115851 2.146331 3.332991 2.173095 3.940537 1.773661 0.000000 5.353492 2.475474 4.214449 3.387591 4.845658 2.947900 2.202837 1.078555 3.863010 3.529399 2.696221 3.810768 0.000000 4.425873 4.884156 3.180465 2.534676 1.011136 2.660346 2.910645 4.167663 2.108449 3.659571 3.726969 2.717036 4.939124 0.000000 5.880984 5.973588 2.523168 3.996791 1.009136 3.404666 3.980716 5.060014 2.080277 5.036825 4.212799 3.711095 5.597914 1.716225 0.000000 1.4742523 0.4203570 0.3426785 -10.00802 -9.96852 -9.95120 -9.92530 -7.75788 -5.77966 -5.77440 -5.76930 -0.97380 -0.93497 -0.82639 -0.80539 -0.77513 -0.73246 -0.65432 -0.56486 -0.54613 -0.52276 -0.48530 -0.47064 -0.43605 -0.41905 -0.41252 -0.40151 -0.37226 -0.35901 -0.34862 -0.33144 -0.30948 -0.28434 -0.27800 -0.25658 -0.23876 -0.23042 -0.20491 -0.08015 -0.06312 -0.03116 -0.01754 -0.00448 0.03661 0.04071 0.04762 0.07236 0.09012 0.10363 0.12690 0.13278 0.13976 0.15665 0.16213 0.19740 0.21775 0.23538 0.25003 0.26895 0.28511 0.30407 0.31182 0.33100 0.33906 0.35172 0.35789 0.37736 0.39272 0.39654 0.42115 0.43740 0.44264 0.45641 0.46889 0.48270 0.50020 0.51332 0.52582 0.54374 0.54960 0.55377 0.59882 0.61958 0.66547 0.67286 0.70522 0.74804 0.78476 0.80234 0.82495 0.83772 0.84845 0.93041 0.96550 0.98682 1.02791 1.06978 1.11931 1.19359 1.22860 1.32320 1.40543 1.65185 5.05468 5.08621 5.18280 7.29979 8.09206 22.32485 22.41014 22.47730 22.61372 22.66391 31.44184 31.50083 41.54437 191.60978 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 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-0.06265 -0.03255 0.07915 -0.02517 0.06632 -0.04984 -0.02335 0.00149 -0.06023 -0.07235 0.03815 -0.03112 -0.01590 0.00147 0.00226 -0.01958 0.01673 -0.00106 -0.01976 0.00763 0.00841 0.06092 -0.04189 0.09047 -0.07151 -0.15870 -0.11391 0.80318 1.21801 -0.36555 -1.02718 0.01028 0.43827 -0.57625 -0.42153 0.51204 -0.11626 0.43855 -0.70263 0.38325 0.35982 0.01205 0.08708 -0.14165 0.45769 -0.32062 -0.20685 -0.02946 -0.23269 0.17462 -0.13560 0.08759 0.05751 -0.30920 0.02231 -0.45713 0.01757 0.06320 -0.08835 0.22587 0.00178 -0.21584 -0.48950 0.04698 -0.02532 0.12112 0.60719 -0.33301 0.54863 0.82832 0.22525 0.93578 -2.05150 -0.76313 -0.76659 -0.36476 0.52779 -0.14290 0.07009 -0.10952 0.17964 -0.72765 0.33596 -0.17226 0.00677 -0.00986 -0.01376 -0.06686 -0.12599 -0.05396 -0.01605 -0.00270 -0.04365 0.04113 -0.03605 -0.01395 -0.01311 -0.00584 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21571 0.80287 1.30701 1.20993 1.15701 0.42951 0.38583 0.33070 0.02169 0.01206 0.01520 0.74107 1.22731 0.97794 1.00727 1.10204 0.80982 1.80002 1.80097 1.79536 0.20942 0.20981 0.21046 0.73496 0.74005 0.67162 0.50166 0.62051 0.42353 1.13244 0.85926 0.97226 0.82778 1.10268 1.22437 1.08568 0.29126 0.42217 0.30213 1.15977 0.83029 0.88651 0.74860 0.95306 0.90045 1.07450 -0.01594 0.17014 0.27028 1.15914 0.83129 0.82976 0.71560 1.05093 1.03073 1.06311 0.30806 0.28896 0.32685 1.17418 0.81416 0.72446 0.70482 0.86426 0.89877 0.95342 0.06585 0.15731 0.24187 1.17441 0.81410 0.77139 0.27033 0.89832 0.82612 0.84588 -0.11481 0.09949 0.01051 1.17430 0.81411 0.74927 0.69132 0.83226 0.87087 0.95891 0.11851 0.27801 0.23776 1.17455 0.81414 0.79554 0.22198 0.85431 0.83100 0.80373 0.10397 0.11455 0.07724 1.17437 0.81414 0.76538 0.67200 0.88054 0.86447 0.85324 0.12368 0.17354 0.16186 0.50179 0.25604 0.50014 0.24770 0.50695 0.18893 0.49115 0.16625 0.49529 0.17796 -2.2435 -0.1179 -0.8084 2.3876 -85.4545 -68.4790 -72.9650 -2.3316 -8.1582 4.1896 -9.8217 7.1538 2.6678 -2.3316 -8.1582 4.1896 6.5044 142.6971 46.1322 32.4463 32.2641 -17.4809 10.9157 49.8949 5.3045 1.6663 -2276.4544 -670.8405 -584.1551 -295.0408 -176.5590 -273.1986 -165.0164 -96.5648 -166.5854 -397.3630 -456.9433 -191.0046 -27.1616 -30.8481 -78.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.03529999999995 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.244841 0.000000 7.101215 6.140851 0.000000 2.875346 2.661801 4.397782 0.000000 5.171977 5.188561 2.330623 2.864936 0.000000 5.401908 4.121593 2.455086 2.528786 2.475869 0.000000 4.122477 2.645694 3.678887 1.417323 2.961802 1.507865 0.000000 4.374055 1.800087 4.636280 2.355066 4.222861 2.578308 1.384989 0.000000 5.872414 5.114975 1.265426 3.158931 1.377030 1.551648 2.601181 3.745456 0.000000 1.919818 1.823861 5.575394 1.311518 4.038811 3.666119 2.265633 2.484414 4.374603 0.000000 6.260146 4.462836 2.532751 3.440228 3.347716 1.100780 2.153266 2.706040 2.139864 4.418806 0.000000 5.622433 4.658704 2.989623 2.849676 2.880625 1.108468 2.145962 3.247336 2.151909 4.028009 1.779252 0.000000 5.414769 2.524896 4.827899 3.405019 4.907271 2.970873 2.230493 1.087831 4.172358 3.552821 2.667582 3.668097 0.000000 4.192648 4.574729 3.240604 2.076374 1.026389 2.610650 2.616344 3.893532 2.091468 3.200634 3.635977 2.911517 4.748992 0.000000 5.804960 6.065482 2.571334 3.779275 1.019448 3.415859 3.951068 5.162614 2.068093 4.871614 4.184250 3.796037 5.815375 1.781684 0.000000 1.4698360 0.3987582 0.3227121 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2701 NPrTT= 13250 LenC2= 2567 LenP2D= 9084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.90D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -788.880950843254 -788.163677759661 0.717273083593 -788.807556856761 -0.643879097100 -789.070220196585 -0.262663339824 -789.088201161348 -0.017980964763 -789.118684309014 -0.030483147666 -789.122094488407 -0.003410179393 -789.122569014503 -0.000474526096 -789.122662355362 -0.000093340859 -789.122680804640 -0.000018449278 -789.122682233061 -0.000001428420 -789.122682308808 -0.000000075747 -789.122682336030 -0.000000027223 -789.122682337830 -0.000000001800 -789.122682338005 -0.000000000174 -789.122682338026 -0.000000000021 -789.122682338018 0.000000000007 -789.122682338 17 7.781033489728e+02 -2.955131717893e+03 8.373057802515e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26507370. IVT= 62491 IEndB= 62491 NGot= 939524096 MDV= 913968236 LenX= 913968236 LenY= 913953634 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.82672055e-01 -4.63846479e-02 -3.18029745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 16 8 7 7 6 6 6 6 6 1 1 1 1 1 -0.028836247 -0.022499613 -0.013601153 -0.044450482 -0.013563428 0.021723150 0.046101566 0.007616962 0.050747950 0.028263469 0.016907712 0.005268864 -0.010350075 0.002638631 -0.000796208 0.002552901 0.021749406 -0.002868529 0.000021671 -0.005154255 -0.019683841 0.013327520 0.008707676 0.002831154 -0.024325329 -0.012357852 -0.045385663 0.019753167 0.008734389 -0.002912431 -0.000330685 -0.009284821 -0.002622998 -0.001410872 -0.005774546 0.003600998 -0.000172896 0.002999513 0.005200955 -0.010025920 0.003173332 -0.005367054 0.009882213 -0.003893105 0.003864806 0.050747950 0.018274212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.139657800341 -789.139669619291 -0.000011818950 -789.139667499381 0.000002119910 -789.139669916099 -0.000002416718 -789.139669969499 -0.000000053400 -789.139669979466 -0.000000009968 -789.139669980945 -0.000000001479 -789.139669981030 -0.000000000084 -789.139669981024 0.000000000006 -789.139669981019 0.000000000005 -789.139669981 10 7.775286667787e+02 -2.936670429950e+03 8.283849486059e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26506438. IVT= 62491 IEndB= 62491 NGot= 939524096 MDV= 913968236 LenX= 913968236 LenY= 913953634 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= 7140 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 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 -88.159047 -18.732726 -14.046802 -14.015470 -10.029941 -10.008369 -9.979930 -9.961594 -9.929994 -7.760019 -5.781835 -5.777464 -5.771526 -0.944951 -0.931641 -0.825952 -0.795206 -0.767397 -0.731453 -0.653955 -0.572349 -0.543644 -0.521334 -0.487691 -0.469807 -0.429526 -0.425558 -0.403450 -0.396102 -0.369760 -0.367001 -0.343803 -0.327201 -0.305334 -0.287213 -0.284409 -0.272232 -0.242208 -0.227287 -0.200831 -0.093774 -0.086513 -0.040758 -0.029650 -0.017296 0.028771 0.040092 0.044739 0.055048 0.083894 0.098553 0.121799 0.130576 0.132606 0.156116 0.172469 0.197856 0.220874 0.239976 0.250842 0.263135 0.275355 0.302701 0.313827 0.325183 0.333517 0.339181 0.355276 0.360446 0.377842 0.403291 0.420440 0.432748 0.439506 0.447555 0.456708 0.467538 0.492914 0.499861 0.504074 0.513855 0.541240 0.549431 0.586080 0.612380 0.652027 0.683128 0.736727 0.770921 0.785378 0.795231 0.816591 0.825494 0.861933 0.924813 0.940709 1.012871 1.021969 1.092681 1.152824 1.206066 1.256648 1.311477 1.375073 1.664751 5.050396 5.075973 5.163353 7.269565 7.751590 22.322297 22.394089 22.455816 22.605102 22.645262 31.446528 31.484917 41.550138 191.572582 121.096023 29.117842 22.045451 22.045664 15.956483 15.959448 15.956782 15.954089 15.955007 18.392701 17.455310 17.460296 17.471108 2.463163 1.870928 2.113891 0.803041 2.205446 1.532072 1.737479 1.713232 1.670123 1.608219 1.369743 1.277889 1.175248 1.615222 1.340773 1.295256 1.813817 1.461478 2.199807 1.582973 0.951885 0.809333 1.691725 1.932107 1.347749 2.004521 2.311006 1.800696 1.797933 1.942138 1.798582 2.096236 1.377964 0.323566 0.316302 1.329356 1.272776 1.223417 1.397868 1.546802 1.334348 1.375019 1.411194 1.522923 1.531841 1.311683 1.364299 1.291886 1.751657 1.418124 1.486142 2.009349 1.817200 1.481707 1.684301 1.639123 1.979253 1.953442 1.689369 1.926214 1.287124 2.263288 2.069739 2.308826 2.197199 2.823224 3.108465 2.154467 2.723150 2.593580 2.389581 2.253092 2.557646 2.128003 2.433852 2.721604 2.690382 2.691948 2.628098 2.725493 2.871403 2.931485 2.926295 2.797954 2.899030 2.698577 2.704118 2.739903 3.063710 3.258387 3.914698 5.131437 13.835418 13.888884 13.870190 26.510791 6.618012 57.400562 57.401820 57.396605 57.402286 57.385632 80.074264 80.069432 105.845610 495.186638 7.775286667787D+02 PT783S 2017-12-16T01:14:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br S O N N C C C C C H H H H H 0.112477 0.416191 -0.220027 0.022342 -0.604428 -0.599086 0.404264 -0.725313 0.208989 -0.483211 0.242162 0.252162 0.304122 0.342600 0.326754 0.00000 -10.00837 -9.97993 -9.96159 -9.92999 -7.76002 -5.78184 -5.77746 -5.77153 -0.94495 -0.93164 -0.82595 -0.79521 -0.76740 -0.73145 -0.65395 -0.57235 -0.54364 -0.52133 -0.48769 -0.46981 -0.42953 -0.42556 -0.40345 -0.39610 -0.36976 -0.36700 -0.34380 -0.32720 -0.30533 -0.28721 -0.28441 -0.27223 -0.24221 -0.22729 -0.20083 -0.09377 -0.08651 -0.04076 -0.02965 -0.01730 0.02877 0.04009 0.04474 0.05505 0.08389 0.09855 0.12180 0.13058 0.13261 0.15612 0.17247 0.19786 0.22087 0.23998 0.25084 0.26314 0.27535 0.30270 0.31383 0.32518 0.33352 0.33918 0.35528 0.36045 0.37784 0.40329 0.42044 0.43275 0.43951 0.44755 0.45671 0.46754 0.49291 0.49986 0.50407 0.51386 0.54124 0.54943 0.58608 0.61238 0.65203 0.68313 0.73673 0.77092 0.78538 0.79523 0.81659 0.82549 0.86193 0.92481 0.94071 1.01287 1.02197 1.09268 1.15282 1.20607 1.25665 1.31148 1.37507 1.66475 5.05040 5.07597 5.16335 7.26957 7.75159 22.32230 22.39409 22.45582 22.60510 22.64526 31.44653 31.48492 41.55014 191.57258 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 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 -88.15905 -18.73273 -14.04680 -14.01547 -10.02994 -10.00837 -9.97993 -9.96159 -9.92999 -7.76002 -5.78184 -5.77746 -5.77153 -0.94495 -0.93164 -0.82595 -0.79521 -0.76740 -0.73145 -0.65395 -0.57235 -0.54364 -0.52133 -0.48769 -0.46981 -0.42953 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-0.23836 0.01563 0.39553 0.07926 -0.01222 -0.11126 0.10843 0.00474 0.09342 0.41028 0.15399 0.01069 0.69153 0.28637 -0.69514 0.95733 -0.16498 -0.43003 0.26841 -2.16472 -1.01310 -0.02768 0.69848 -0.41940 0.21196 -0.27401 -0.04984 0.20823 -0.71983 0.21946 -0.27878 0.01777 -0.01245 -0.01424 -0.08870 -0.12658 -0.05850 -0.00391 0.01142 -0.02962 -0.03917 -0.02387 -0.00787 -0.02035 -0.00729 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21809 0.79347 1.26632 1.17057 1.21504 0.42196 0.37070 0.38803 0.01955 0.01138 0.01476 0.74111 1.22725 0.97881 1.00690 1.10630 0.83292 1.79855 1.79981 1.79567 0.20988 0.21026 0.21076 0.71264 0.72072 0.66946 0.51363 0.61595 0.48432 1.13253 0.85919 0.97452 0.85246 1.07495 1.22343 1.07713 0.26633 0.43610 0.36640 1.15972 0.83037 0.88028 0.75655 0.98000 0.91657 1.04272 -0.00144 0.17015 0.26076 1.15914 0.83128 0.82818 0.72290 1.02699 1.01883 1.09471 0.25939 0.27171 0.39905 1.17421 0.81415 0.72583 0.69716 0.84647 0.90237 0.95677 0.06164 0.17018 0.23923 1.17444 0.81416 0.77105 0.28130 0.90606 0.82009 0.82944 -0.13047 0.06767 0.00729 1.17440 0.81410 0.74652 0.72082 0.80887 0.86338 0.93486 0.10715 0.29085 0.25294 1.17461 0.81421 0.79363 0.23634 0.86751 0.82400 0.76684 0.07684 0.11798 0.12100 1.17452 0.81414 0.76084 0.71757 0.86372 0.83412 0.82002 0.13365 0.16901 0.18593 0.50661 0.24314 0.50308 0.23658 0.50443 0.20314 0.47533 0.15218 0.48896 0.18143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br S O N N C C C C C H H H H H 0.110134 0.365060 -0.263030 0.004328 -0.612194 -0.588020 0.458976 -0.713901 0.207052 -0.473522 0.250249 0.260338 0.292427 0.372493 0.329609 0.00000 -1.30364406e+00 -6.99791092e-02 -1.53525934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3135 -0.1779 -0.3902 3.3412 -90.4695 -68.8662 -72.1855 -2.8087 -6.6995 4.5661 -13.2958 8.3075 4.9882 -2.8087 -6.6995 4.5661 -28.7275 148.0077 59.6561 27.6916 28.8653 -10.0164 14.5851 52.9796 8.1671 0.1071 -2561.7842 -759.3779 -539.9329 -330.9806 -163.7725 -290.9146 -188.0215 -84.7844 -199.9335 -432.9242 -446.5554 -195.0154 -31.3447 -25.4504 -90.1601 0 -789.13967 3.727E-9 6.085E-5 -9.8850653,6.1764322,3.7086331,-2.0881797,-4.9808926,3.3947668 C01 [X(C5H5Br1N2O1S1)] -1.3036441 -0.0699791 -0.1535259 @ 0.000029380 -0.000024097 -0.000003570 0.000044624 -0.000014230 -0.000103804 -0.000034774 0.000006993 -0.000052350 0.000166933 -0.000094576 0.000030355 -0.000110983 0.000032427 -0.000035136 0.000066054 0.000044432 -0.000037303 -0.000038868 0.000001635 -0.000116621 0.000022754 -0.000012069 0.000095888 -0.000049182 0.000042866 0.000137132 -0.000148784 0.000074826 0.000094105 0.000009741 -0.000001815 -0.000011556 -0.000003197 -0.000009986 0.000011995 0.000007260 -0.000006154 0.000007394 0.000040539 -0.000009128 -0.000013697 -0.000001498 -0.000031123 -0.000002830 216.03529999999995 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236556 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H5BrN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.03529999999995 0 1 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10582.inp" -scrdir="/scratch/" chk=000236556-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 000236556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 32 16 14 14 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 (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| 0.000127 0.000057 0.013275 0.006304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.6171456295 119 267 119 40 40 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.03529999999995 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 3.244842 0.000000 7.101215 6.140851 0.000000 2.875346 2.661801 4.397783 0.000000 5.171977 5.188561 2.330623 2.864936 0.000000 5.401907 4.121593 2.455086 2.528786 2.475869 0.000000 4.122477 2.645694 3.678888 1.417324 2.961802 1.507865 0.000000 4.374055 1.800088 4.636280 2.355067 4.222861 2.578307 1.384989 0.000000 5.872414 5.114975 1.265426 3.158931 1.377030 1.551648 2.601181 3.745456 0.000000 1.919819 1.823861 5.575394 1.311517 4.038811 3.666118 2.265632 2.484413 4.374602 0.000000 6.260147 4.462837 2.532751 3.440228 3.347716 1.100781 2.153267 2.706040 2.139864 4.418806 0.000000 5.622434 4.658705 2.989622 2.849677 2.880626 1.108468 2.145962 3.247336 2.151908 4.028009 1.779251 0.000000 5.414769 2.524896 4.827899 3.405019 4.907271 2.970873 2.230493 1.087831 4.172359 3.552821 2.667582 3.668097 0.000000 4.192648 4.574729 3.240604 2.076374 1.026389 2.610650 2.616344 3.893532 2.091468 3.200634 3.635977 2.911517 4.748992 0.000000 5.804960 6.065482 2.571334 3.779275 1.019448 3.415859 3.951068 5.162613 2.068093 4.871614 4.184250 3.796037 5.815375 1.781684 0.000000 C5H5BrN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.03529999999995 AuxInfo=1/0/N:6,8,7,9,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,9.1/rA:15BrSO1N2NCC3C3C3C3HHHHH/rB:;;;;;s4s6;s2s7;s3s5s6;s1s2s4;s6;s6;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 1.4698360 0.3987582 0.3227121 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= 2701 NPrTT= 13250 LenC2= 2567 LenP2D= 9084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.90D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -788.902992758677 -788.120295589780 0.782697168897 -788.832892031841 -0.712596442061 -789.071360324656 -0.238468292815 -789.099918167610 -0.028557842954 -789.132928929527 -0.033010761917 -789.138944792323 -0.006015862797 -789.139569549364 -0.000624757041 -789.139630127700 -0.000060578336 -789.139656102576 -0.000025974876 -789.139656532909 -0.000000430334 -789.139656577647 -0.000000044738 -789.139656586685 -0.000000009038 -789.139656587410 -0.000000000725 -789.139656587672 -0.000000000261 -789.139656587669 0.000000000002 -789.139656587665 0.000000000004 -789.139656588 17 7.775287596799e+02 -2.936670584273e+03 8.283850223755e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26506630. IVT= 62683 IEndB= 62683 NGot= 939524096 MDV= 913968044 LenX= 913968044 LenY= 913953442 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523823 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26492871. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 2.67D+02 8.00D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 1.11D+02 1.98D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 9.55D-01 2.34D-01. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 2.57D-03 8.93D-03. 40 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 1.15D-06 1.15D-04. 8 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 1.14D-10 1.76D-06. 3 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 1.33D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.974 -10.848 107.710 -4.557 -3.220 48.126 271.229 -27.289 228.748 -12.760 -21.219 78.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT396.900S 2017-12-16T01:16:51.000+01:00 -88.15904 -18.73273 -14.04680 -14.01547 -10.02994 -10.00837 -9.97993 -9.96159 -9.93000 -7.76001 -5.78183 -5.77746 -5.77152 -0.94495 -0.93164 -0.82595 -0.79521 -0.76739 -0.73145 -0.65395 -0.57235 -0.54364 -0.52133 -0.48769 -0.46981 -0.42953 -0.42556 -0.40345 -0.39610 -0.36976 -0.36700 -0.34381 -0.32720 -0.30533 -0.28722 -0.28441 -0.27223 -0.24221 -0.22729 -0.20083 -0.09377 -0.08651 -0.04075 -0.02965 -0.01730 0.02877 0.04004 0.04471 0.05505 0.08389 0.09855 0.12180 0.13058 0.13260 0.15612 0.17247 0.19783 0.22087 0.23999 0.25085 0.26314 0.27535 0.30273 0.31380 0.32518 0.33350 0.33917 0.35525 0.36042 0.37782 0.40329 0.42045 0.43281 0.43951 0.44757 0.45668 0.46753 0.49293 0.49987 0.50406 0.51387 0.54124 0.54943 0.58608 0.61238 0.65204 0.68313 0.73677 0.77094 0.78537 0.79520 0.81660 0.82550 0.86194 0.92481 0.94071 1.01289 1.02196 1.09268 1.15281 1.20609 1.25665 1.31146 1.37506 1.66474 5.05040 5.07598 5.16337 7.26957 7.75157 22.32230 22.39409 22.45581 22.60510 22.64526 31.44653 31.48492 41.55013 191.57259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br S O N N C C C C C H H H H H 0.110114 0.365036 -0.262997 0.004359 -0.612164 -0.587997 0.458871 -0.713874 0.206980 -0.473457 0.250257 0.260349 0.292407 0.372496 0.329620 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S O N N C C C C C 0.110114 0.365036 -0.262997 0.004359 0.089952 -0.077391 0.458871 -0.421468 0.206980 -0.473457 0.00000 1.24000082e+00 3.80153216e-01 2.13508838e-01 1.44973739e+02 -1.08484545e+01 1.07710458e+02 -4.55674237e+00 -3.22047791e+00 4.81264485e+01 -5.7650 -2.4981 -0.0006 0.0018 0.0019 4.2569 48.4539 57.0410 92.0346 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 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 48.4275 57.0133 92.0333 166.2825 210.1959 257.4495 279.2394 342.2018 381.5532 471.7014 494.7774 539.0492 590.3349 619.1334 649.7744 705.0591 726.1699 760.1565 795.1254 855.4160 898.5529 921.5372 951.0393 1094.2566 1137.8900 1175.5789 1274.8151 1296.7555 1342.5590 1435.5779 1439.9203 1524.8556 1594.0056 1651.2384 2993.4959 3103.0715 3243.0774 3420.9680 3630.7904 5.7976 8.4836 8.1430 5.9439 6.4845 10.1822 6.1302 3.9827 6.6500 3.1827 3.5910 2.9298 4.0359 4.6065 1.9951 5.0015 1.1287 1.3596 4.1862 4.3702 7.7169 3.2262 3.2390 1.7735 1.2736 1.3757 2.2837 1.9430 3.3008 9.5884 1.1054 6.5850 1.3077 5.3558 1.0670 1.0939 1.0967 1.0534 1.0978 0.0080 0.0162 0.0406 0.0968 0.1688 0.3976 0.2816 0.2748 0.5704 0.4172 0.5180 0.5016 0.8287 1.0404 0.4963 1.4649 0.3507 0.4629 1.5593 1.8841 3.6710 1.6142 1.7261 1.2512 0.9716 1.1202 2.1867 1.9250 3.5054 11.6426 1.3503 9.0211 1.9576 8.6039 5.6336 6.2059 6.7963 7.2632 8.5264 4.1581 6.2771 1.9991 2.5978 9.2784 2.6041 9.2253 0.8087 8.9264 4.0378 7.6154 14.1537 37.1575 4.8735 166.2684 28.4557 108.1376 40.3770 2.6815 8.7080 62.9961 21.8225 52.8373 3.0858 1.6741 0.5119 29.0501 19.7850 106.8369 223.9309 14.3762 41.1004 131.2531 336.9522 7.0008 3.0975 4.7647 145.3603 83.3541 35 16 8 7 7 6 6 6 6 6 1 1 1 1 1 -0.06 -0.04 -0.03 0.10 0.08 0.16 0.01 -0.23 0.05 -0.04 0.06 -0.13 0.10 -0.06 0.19 -0.04 0.14 -0.22 0.00 0.10 -0.12 0.07 0.11 0.02 0.03 -0.07 0.01 0.00 0.04 -0.01 -0.05 0.09 -0.49 -0.16 0.39 -0.16 0.12 0.14 0.06 0.12 0.08 0.14 0.13 -0.18 0.36 0.04 0.00 0.06 0.04 0.00 0.01 -0.23 -0.13 0.45 0.00 -0.02 -0.13 -0.02 0.13 -0.39 0.01 0.01 -0.10 0.01 -0.01 -0.13 0.03 0.00 -0.07 -0.09 0.00 0.01 0.02 -0.01 -0.05 0.02 0.02 -0.11 0.02 0.06 -0.08 0.04 0.00 -0.05 0.02 0.14 -0.56 -0.10 0.12 -0.31 0.12 0.07 0.00 0.03 -0.03 0.11 -0.16 0.17 -0.03 -0.01 -0.12 -0.21 -0.36 -0.15 0.22 -0.02 -0.01 -0.10 -0.01 -0.11 -0.16 0.02 -0.07 -0.01 -0.18 0.02 0.02 0.01 -0.07 -0.08 0.06 0.04 -0.12 0.01 0.06 -0.08 0.02 -0.06 0.07 -0.34 -0.23 0.15 -0.46 -0.15 0.31 -0.06 -0.04 0.07 -0.01 0.13 -0.03 0.10 0.07 0.01 0.02 0.01 -0.33 0.00 -0.09 0.01 0.12 -0.14 0.15 0.02 0.01 -0.09 -0.01 0.07 0.09 0.08 -0.04 0.05 0.01 0.05 -0.28 0.02 -0.17 0.46 0.41 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