Gaussian 09 GINC-KIMIK2034 CBGUSER 000240565 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.03529999999995 0 1 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2755.inp" -scrdir="/scratch/" chk=000240565.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 000240565 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 4 5 5 7 8 9 10 10 10 8 6 10 7 6 7 11 6 9 8 9 12 13 14 15 1.8795 1.7599 1.7962 1.2071 1.3863 1.4634 1.0274 1.3332 1.3909 1.4568 1.3708 1.1001 1.1008 1.1008 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 6 2 2 4 3 3 4 1 1 7 5 5 8 2 2 2 13 13 14 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 11 9 4 5 5 4 8 8 7 9 9 8 12 12 13 14 15 14 15 15 104.2996 120.9466 121.7337 117.3198 117.9159 115.9947 120.0978 123.9075 116.0629 130.994 112.9431 116.4606 121.5924 121.947 122.3399 114.6207 123.0394 112.018 112.0194 108.0948 106.9172 108.8592 108.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 7 7 11 11 6 6 11 11 9 9 6 6 3 3 4 4 1 1 7 7 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 10 10 10 6 6 6 6 7 7 7 7 6 6 9 9 8 8 8 8 9 9 9 9 4 5 13 14 15 2 5 2 5 3 8 3 8 2 4 8 12 1 9 1 9 5 12 5 12 -179.9965 0.0036 60.0648 -60.0758 179.9954 -179.9927 0.0072 0.0109 -179.9892 179.9913 -0.0091 -0.0122 179.9874 -179.9998 0.0003 -0.0053 179.9947 0.0021 -179.996 -179.9974 0.0045 -179.9954 0.0046 0.0026 -179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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= 2571 LenP2D= 9016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.23D-03 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.00901 0.01099 0.01303 0.01419 0.01796 0.01894 0.02008 0.02210 0.02320 0.10033 0.10464 0.10837 0.16000 0.16000 0.16046 0.16209 0.19258 0.20754 0.23343 0.24025 0.25000 0.25014 0.25092 0.25899 0.26974 0.29947 0.33592 0.33621 0.33684 0.33810 0.36187 0.36778 0.43309 0.45035 0.47093 0.50625 0.57114 0.96774 RFO step: Lambda=-7.07979979D-06. 1 2 3 0.00236171 0.00000291 0.00000000 0.00000353 0.00000270 0.00000270 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 3.65985 3.43784 3.54895 2.37896 2.61308 2.72858 1.94199 2.51368 2.62840 2.77438 2.62106 2.06701 2.07498 2.07489 2.08074 1.73968 2.17034 2.11548 1.99737 2.04509 2.02483 2.11742 2.14094 2.09432 2.24929 1.93957 2.04999 2.11714 2.11606 2.15439 2.01908 2.10972 1.91117 1.91058 1.83651 1.92177 1.94072 1.94108 3.14093 -0.00037 1.05870 -1.04966 -3.13713 -3.14143 -0.00013 0.00068 -3.14120 3.14127 -0.00001 -0.00081 3.14110 3.14155 0.00027 -0.00029 3.14146 0.00076 -3.14125 -3.14119 -0.00001 3.14132 -0.00043 0.00016 3.14159 -0.00063 -0.00070 0.00062 -0.00087 0.00041 -0.00010 -0.00014 -0.00033 0.00020 -0.00001 -0.00008 0.00004 0.00002 0.00003 -0.00019 -0.00031 -0.00050 0.00008 0.00041 0.00015 -0.00014 -0.00001 0.00015 -0.00013 -0.00034 0.00047 0.00004 0.00013 -0.00017 -0.00010 -0.00018 0.00028 -0.00013 -0.00013 -0.00025 0.00013 0.00018 0.00018 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00100 0.00116 0.00322 0.00057 -0.00002 -0.00152 0.00003 -0.00035 0.00010 -0.00038 -0.00001 0.00005 -0.00030 -0.00030 -0.00019 -0.00006 -0.00033 -0.00005 0.00038 0.00015 0.00003 -0.00008 0.00005 -0.00034 -0.00046 0.00080 0.00053 -0.00017 -0.00036 -0.00032 0.00037 -0.00005 -0.00162 -0.00165 -0.00038 0.00127 0.00111 0.00112 -0.00009 -0.00005 0.00019 0.00069 0.00044 0.00001 -0.00004 0.00000 -0.00004 -0.00006 0.00003 -0.00006 0.00004 -0.00003 0.00002 0.00000 0.00002 0.00008 0.00009 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00256 -0.00287 0.00131 -0.00096 0.00095 0.00047 -0.00036 -0.00042 0.00036 0.00028 -0.00008 0.00006 0.00025 0.00025 -0.00048 -0.00176 -0.00189 0.00004 0.00185 0.00054 -0.00073 0.00007 0.00066 -0.00017 -0.00139 0.00157 -0.00006 0.00065 -0.00059 -0.00029 -0.00145 0.00173 -0.00010 -0.00014 -0.00179 0.00036 0.00079 0.00078 0.00069 0.00032 0.00135 0.00106 0.00122 0.00006 0.00044 -0.00015 0.00022 0.00108 -0.00074 0.00128 -0.00054 0.00033 -0.00006 0.00010 -0.00023 -0.00137 -0.00128 0.00066 0.00075 -0.00040 -0.00005 -0.00050 -0.00014 -0.00357 -0.00171 0.00452 -0.00039 0.00093 -0.00105 -0.00033 -0.00077 0.00046 -0.00009 -0.00009 0.00011 -0.00006 -0.00005 -0.00068 -0.00182 -0.00222 -0.00001 0.00223 0.00068 -0.00070 -0.00001 0.00072 -0.00051 -0.00186 0.00237 0.00047 0.00047 -0.00095 -0.00060 -0.00108 0.00168 -0.00173 -0.00180 -0.00218 0.00162 0.00189 0.00188 0.00060 0.00027 0.00154 0.00174 0.00166 0.00007 0.00040 -0.00015 0.00018 0.00102 -0.00071 0.00123 -0.00050 0.00030 -0.00005 0.00010 -0.00021 -0.00129 -0.00119 0.00063 0.00073 -0.00039 -0.00005 -0.00049 -0.00016 3.65629 3.43613 3.55348 2.37857 2.61401 2.72753 1.94166 2.51291 2.62886 2.77429 2.62097 2.06712 2.07492 2.07484 2.08007 1.73786 2.16812 2.11547 1.99959 2.04577 2.02413 2.11741 2.14165 2.09381 2.24744 1.94194 2.05046 2.11761 2.11511 2.15378 2.01800 2.11140 1.90945 1.90878 1.83433 1.92340 1.94261 1.94296 3.14153 -0.00010 1.06025 -1.04792 -3.13547 -3.14136 0.00027 0.00053 -3.14102 -3.14090 -0.00072 0.00042 3.14060 -3.14134 0.00022 -0.00018 3.14125 -0.00053 3.14075 -3.14055 0.00073 3.14094 -0.00049 -0.00033 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000870 0.000243 0.009113 0.002363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.651279e-06 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 4 5 5 7 8 9 10 10 10 8 6 10 7 6 7 11 6 9 8 9 12 13 14 15 1.9367 1.8192 1.878 1.2589 1.3828 1.4439 1.0277 1.3302 1.3909 1.4681 1.387 1.0938 1.098 1.098 1.1011 -DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0006|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 6 6 6 7 6 2 2 4 3 3 4 1 1 7 5 5 8 2 2 2 13 13 14 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 7 11 11 9 4 5 5 4 8 8 7 9 9 8 12 12 13 14 15 14 15 15 99.6763 124.3512 121.2082 114.4406 117.1748 116.0142 121.3192 122.6666 119.9958 128.8751 111.1291 117.4557 121.3032 121.2411 123.4372 115.6847 120.8781 109.5022 109.4679 105.2246 110.1094 111.1953 111.2157 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 10 10 6 6 6 7 7 11 11 6 6 11 11 9 9 6 6 3 3 4 4 1 1 7 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 6 6 10 10 10 6 6 6 6 7 7 7 7 6 6 9 9 8 8 8 8 9 9 9 4 5 13 14 15 2 5 2 5 3 8 3 8 2 4 8 12 1 9 1 9 5 12 5 179.9622 -0.0211 60.6593 -60.1411 -179.7441 -179.9904 -0.0074 0.0392 -179.9777 -180.0187 -0.0005 -0.0465 179.9717 -180.0026 0.0153 -0.0164 179.9925 0.0435 180.0197 -179.9768 -0.0005 179.9845 -0.0248 0.0091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.03529999999995 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 6.387213 0.000000 3.181053 4.938722 0.000000 4.169998 2.675327 2.269543 0.000000 4.160909 2.688413 4.085456 2.400191 0.000000 4.627857 1.759874 3.534606 1.386253 1.333152 0.000000 2.845120 4.064107 1.207083 1.463408 2.886329 2.479856 0.000000 1.879480 4.507759 2.426177 2.434315 2.419402 2.748396 1.456792 0.000000 2.847977 3.973701 3.625876 2.758768 1.390875 2.334106 2.472792 1.370807 0.000000 7.081508 1.796167 6.331996 4.101414 2.931456 2.808002 5.283420 5.276388 4.309723 0.000000 4.978833 2.789323 2.471238 1.027392 3.324458 2.115522 2.139433 3.368407 3.786127 4.470095 0.000000 3.032154 4.790611 4.581103 3.855986 2.102318 3.295705 3.489144 2.175733 1.100123 4.770259 4.882909 0.000000 6.926779 2.433223 6.486865 4.355673 2.858935 3.033323 5.390376 5.205238 4.137756 1.100823 4.845055 4.458897 0.000000 6.926894 2.433235 6.486934 4.355801 2.859062 3.033437 5.390477 5.205366 4.137907 1.100815 4.845226 4.459074 1.768855 0.000000 8.160989 2.378926 7.227139 4.962542 4.022853 3.765193 6.239778 6.337802 5.405439 1.098719 5.168223 5.860486 1.789111 1.789081 0.000000 2.3602742 0.3605818 0.3134073 -10.02995 -9.97237 -9.97136 -9.93933 -7.73038 -5.75381 -5.74703 -5.73984 -1.00648 -0.93707 -0.85122 -0.80120 -0.77364 -0.70552 -0.64451 -0.63119 -0.57655 -0.52529 -0.50979 -0.45865 -0.43558 -0.42804 -0.40235 -0.39624 -0.38191 -0.37728 -0.36184 -0.32982 -0.32138 -0.27352 -0.26683 -0.24712 -0.24595 -0.23830 -0.21143 -0.09658 -0.05145 -0.03971 -0.01038 0.01604 0.04427 0.04668 0.05908 0.06211 0.06569 0.10856 0.12718 0.13287 0.14585 0.16318 0.17210 0.19302 0.21248 0.22593 0.24248 0.24348 0.25365 0.25754 0.29595 0.31195 0.31595 0.32442 0.34160 0.36708 0.38253 0.39037 0.41085 0.41106 0.44305 0.45561 0.45588 0.50476 0.50907 0.51799 0.52514 0.56068 0.57451 0.58822 0.62281 0.64177 0.68548 0.70587 0.76682 0.77803 0.78864 0.81725 0.82190 0.83004 0.90492 0.91292 0.95131 1.00423 1.03588 1.04410 1.07761 1.16182 1.22657 1.31970 1.42300 1.69413 5.08775 5.10127 5.18412 7.34480 7.88576 22.31816 22.39095 22.52041 22.53097 22.64394 31.42955 31.50390 41.55216 191.64356 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 -88.12629 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-0.03922 -0.05532 -0.00218 0.04758 0.00001 -0.00810 -0.03615 -0.06154 0.00002 -0.12220 0.00452 -0.00020 0.19724 -0.01015 0.00008 0.04448 -0.03332 0.08174 -0.07245 0.09396 -0.32881 -0.20241 -0.35557 -0.36801 0.00028 -0.33172 -0.81556 0.86802 -0.51687 -0.02579 -0.09087 -0.00733 0.00000 -0.00609 0.00094 0.01750 0.00725 0.00048 0.00144 -0.00086 0.01934 0.00057 0.00206 -0.00084 0.00006 0.00316 -0.00004 0.00010 0.00071 -0.00134 0.00020 0.00039 -0.00008 0.00005 0.00302 -0.00057 0.00031 0.00001 0.00000 -0.00576 -0.00350 -0.00714 0.00379 -0.00549 0.00019 0.00445 -0.00575 -0.01543 -0.01661 0.00739 -0.00138 0.00000 0.02528 0.00003 -0.18330 -0.03543 -0.07573 0.00001 0.00001 0.05406 -0.00001 0.02094 -0.00008 -0.06266 0.01428 -0.00001 -0.00002 0.00001 -0.02348 -0.05193 -0.28411 -0.00002 -0.01718 -0.07836 0.00033 0.10164 -1.17194 -0.15207 0.15525 0.00034 1.81180 -0.25500 0.24928 0.06791 0.00005 0.17259 0.04499 -0.00160 -0.23034 -0.80625 0.25428 0.00000 -0.89226 -0.00126 0.87715 -0.65436 -0.10037 0.00156 0.43779 -0.09138 -0.30043 -0.01201 0.16881 -0.00011 -0.57129 -0.27744 -0.54826 -0.00033 0.10794 0.18311 -0.00042 0.84949 -0.18780 0.00013 0.12953 -0.65594 0.04924 -0.67161 -0.21439 0.69525 0.83508 0.82443 0.68956 -0.00035 0.56364 1.98764 -1.37471 0.90576 -0.03838 0.62924 0.01325 -0.00001 0.00540 -0.01535 0.01306 -0.12989 -0.01332 -0.01695 0.01283 -0.13371 -0.00588 -0.02600 0.05141 -0.00757 0.00968 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 1.21346 0.79907 0.96839 1.34332 1.35677 0.18324 0.47272 0.53271 0.00966 0.02635 0.01882 0.74101 1.22740 0.97687 1.00828 1.08672 0.78838 1.78961 1.79801 1.81014 0.21159 0.21038 0.20893 0.59684 0.70316 0.85116 0.26177 0.52012 0.89963 1.13243 0.85922 0.97310 0.83684 1.21765 1.16225 1.03442 0.33208 0.28148 0.35790 1.15925 0.83100 0.83642 0.73152 0.97309 0.98908 1.13177 0.07119 0.19681 0.44915 1.15968 0.83041 0.88065 0.72627 1.03042 1.00487 0.91832 0.10612 0.02094 0.31439 1.17438 0.81432 0.77766 0.45830 0.88298 0.88620 0.80235 0.03999 0.14488 0.22279 1.17447 0.81400 0.79281 0.15076 0.81479 0.92746 0.78034 0.05142 0.07848 0.14133 1.17436 0.81408 0.74147 0.64026 0.82664 0.90225 0.87361 -0.04150 0.04873 0.30687 1.17444 0.81408 0.77095 0.46505 0.85358 0.97378 0.75253 0.06439 0.16121 0.18985 1.17419 0.81435 0.72845 0.81289 0.90361 0.85859 0.97599 0.18798 0.12804 0.26362 0.48095 0.17024 0.50922 0.22916 0.50318 0.20737 0.50319 0.20738 0.50426 0.23776 -4.5304 1.2849 0.4316 4.7288 -72.9722 -73.8640 -75.6604 4.4750 -0.2003 -0.2024 1.1934 0.3015 -1.4949 4.4750 -0.2003 -0.2024 -81.3596 -11.6334 -10.0649 -15.3958 25.3244 3.4078 -6.8447 -4.8333 -2.3600 -2.7185 -2342.6727 -584.9454 -109.4177 -128.5652 66.4206 -105.3452 -3.6599 94.0347 -1.1156 -572.3290 -462.2743 -124.2498 -3.3904 36.0504 -56.6754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.03529999999995 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 6.516548 0.000000 3.236577 5.052602 0.000000 4.207156 2.725495 2.342468 0.000000 4.232065 2.755855 4.170812 2.380558 0.000000 4.699058 1.819227 3.622700 1.382782 1.330185 0.000000 2.920312 4.118795 1.258891 1.443905 2.916387 2.500034 0.000000 1.936711 4.579842 2.461753 2.401788 2.446303 2.762789 1.468139 0.000000 2.909636 4.033203 3.682046 2.712760 1.390891 2.322480 2.488261 1.387005 0.000000 7.141337 1.878024 6.441341 4.133748 2.915350 2.825788 5.319881 5.294786 4.291764 0.000000 5.003282 2.816514 2.503249 1.027658 3.305875 2.107314 2.090172 3.326408 3.740417 4.521089 0.000000 3.040134 4.865234 4.608431 3.805478 2.109452 3.289086 3.486655 2.162736 1.093813 4.759527 4.833060 0.000000 6.934579 2.471739 6.529406 4.319175 2.804458 2.995449 5.366905 5.173129 4.081511 1.098030 4.823596 4.423482 0.000000 6.926671 2.471236 6.523456 4.314146 2.796611 2.990040 5.360585 5.165465 4.073304 1.097983 4.820189 4.414931 1.800070 0.000000 8.223253 2.413587 7.335804 4.996760 4.007329 3.777689 6.273499 6.356191 5.388940 1.101081 5.223459 5.853634 1.814466 1.814649 0.000000 2.2809583 0.3502391 0.3042155 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 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= 2565 LenP2D= 8970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.41D-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 -788.912940154627 -788.647434711349 0.265505443279 -789.047969071726 -0.400534360378 -789.081753862730 -0.033784791004 -789.112899875683 -0.031146012952 -789.126314483934 -0.013414608252 -789.127629142026 -0.001314658092 -789.127718294345 -0.000089152319 -789.127721788659 -0.000003494314 -789.127722253751 -0.000000465093 -789.127722349435 -0.000000095684 -789.127722355912 -0.000000006477 -789.127722358903 -0.000000002991 -789.127722359027 -0.000000000125 -789.127722359026 0.000000000001 -789.127722359033 -0.000000000007 -789.127722359 16 7.779675806577e+02 -2.960590212975e+03 8.399291995880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26505555. 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. -1.78238778e+00 5.05534699e-01 1.69802785e-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 0.022799079 0.007584204 -0.001439774 -0.011119756 -0.037165976 -0.001044259 0.060647223 -0.051111935 -0.007562499 -0.002907263 0.024555394 0.001525555 0.001022708 0.001232243 -0.000017338 0.011142572 0.008086286 -0.000480679 -0.058559972 0.024686949 0.006005227 -0.003326198 -0.004825915 0.000021484 -0.016063507 0.006810200 0.001639248 -0.011303568 0.032498644 0.002632169 0.003340769 0.000694521 -0.000253302 0.002076946 -0.004530334 -0.000394693 0.001205276 -0.001977189 -0.001283725 0.001391668 -0.002091759 0.000865373 -0.000345976 -0.004445334 -0.000212787 0.060647223 0.018206853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.138896602532 -789.138931526417 -0.000034923885 -789.138914557723 0.000016968694 -789.138965701319 -0.000051143596 -789.138969048631 -0.000003347312 -789.138969181120 -0.000000132489 -789.138969219410 -0.000000038290 -789.138969220396 -0.000000000986 -789.138969220578 -0.000000000182 -789.138969220621 -0.000000000043 -789.138969220617 0.000000000004 -789.138969221 11 7.775215147322e+02 -2.945758737941e+03 8.327619428461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26505196. 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 -88.131063 -18.759617 -14.086104 -14.031772 -10.037508 -10.037126 -9.979387 -9.976642 -9.945319 -7.732422 -5.755939 -5.750108 -5.741824 -0.982952 -0.937077 -0.856862 -0.790856 -0.760351 -0.705870 -0.642503 -0.633879 -0.587310 -0.527743 -0.504747 -0.456437 -0.435355 -0.423037 -0.403069 -0.392717 -0.375753 -0.373162 -0.355711 -0.328338 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-0.00294 0.15580 0.51475 0.53047 -0.54517 -0.23678 0.23428 1.07356 0.76318 0.57347 -0.21723 -0.01745 1.97790 -1.50128 0.97207 -0.01608 0.62835 0.03891 0.00022 0.02287 -0.00644 0.00781 -0.11319 -0.01235 -0.01451 0.00598 -0.12414 -0.00500 -0.02436 0.05001 -0.00580 0.01163 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 1.21522 0.79056 0.96121 1.33487 1.35664 0.19724 0.47821 0.53962 0.00967 0.02631 0.01938 0.74106 1.22733 0.97793 1.00771 1.09066 0.82103 1.78846 1.79632 1.81044 0.21217 0.21097 0.20920 0.57555 0.67588 0.85063 0.29758 0.53089 0.92250 1.13254 0.85913 0.97731 0.86086 1.17664 1.15802 1.03565 0.33773 0.31045 0.37367 1.15923 0.83103 0.83649 0.72379 0.97454 0.99924 1.12903 0.04675 0.20290 0.44361 1.15968 0.83040 0.88188 0.72963 1.02634 1.01260 0.91254 0.09891 0.01724 0.31136 1.17442 0.81434 0.77260 0.47996 0.86733 0.88105 0.79657 0.03719 0.14405 0.21944 1.17452 0.81407 0.79031 0.18894 0.81051 0.91393 0.77166 0.04832 0.08464 0.15548 1.17446 0.81408 0.74304 0.64971 0.80657 0.89376 0.85346 -0.01271 0.03623 0.29764 1.17444 0.81410 0.77174 0.46854 0.84908 0.97588 0.75248 0.04779 0.17215 0.19601 1.17429 0.81431 0.73122 0.81581 0.89827 0.81672 0.97491 0.19297 0.12906 0.25633 0.48168 0.16692 0.51165 0.22470 0.50430 0.20529 0.50425 0.20513 0.50464 0.24536 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 0.071052 0.253698 -0.221978 -0.346618 0.019424 -0.186947 0.247633 -0.256243 -0.222219 -0.803885 0.351400 0.263656 0.290408 0.290620 0.249999 0.00000 -1.90176314e+00 5.68671784e-01 1.82220183e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8338 1.4454 0.4632 5.0665 -73.9035 -74.2743 -75.9802 5.0214 -0.1419 -0.2379 0.8158 0.4450 -1.2608 5.0214 -0.1419 -0.2379 -81.8570 -9.6864 -10.0110 -16.0101 27.3319 3.5179 -6.8139 -4.1011 -2.3089 -2.8167 -2408.7217 -611.7214 -110.4850 -128.5000 68.1844 -112.7897 -3.7638 96.0731 -0.7272 -588.1746 -475.0835 -128.4708 -4.2013 36.8901 -60.7822 0 -789.1389692 3.924E-9 4.105E-4 0.6065302,0.3308592,-0.9373893,3.7332901,-0.1055358,-0.1769037 C01 [X(C5H5Br1N2O1S1)] -1.9017631 0.5686718 0.1822202 @ -0.000587902 -0.000234621 0.000032688 0.000903819 -0.000463837 -0.000102826 -0.000526826 0.000694513 0.000044249 0.000415329 -0.001209901 -0.000126602 -0.000238597 -0.000403551 -0.000010345 -0.000703816 0.000717906 0.000111108 -0.000053344 -0.000117848 0.000054100 0.000874197 0.000185828 -0.000085794 0.000469739 -0.000023276 -0.000026719 -0.000657900 0.000883774 0.000098584 -0.000141515 0.000167516 0.000015504 -0.000209109 0.000072993 0.000026398 0.000101147 -0.000060588 -0.000050656 0.000117219 -0.000069169 0.000038973 0.000237561 -0.000139740 -0.000018663 216.03529999999995 AuxInfo=1/0/N:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000240565 EM64L-G09RevD.01 25-Jan-2018 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:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3082.inp" -scrdir="/scratch/" chk=000240565-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 000240565 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| 0.001151 0.000409 0.012711 0.003233 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.808507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.3363183734 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:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 0.000000 6.516547 0.000000 3.236577 5.052602 0.000000 4.207156 2.725495 2.342468 0.000000 4.232064 2.755855 4.170813 2.380559 0.000000 4.699057 1.819227 3.622700 1.382781 1.330185 0.000000 2.920311 4.118795 1.258891 1.443905 2.916388 2.500034 0.000000 1.936711 4.579842 2.461753 2.401788 2.446303 2.762788 1.468140 0.000000 2.909635 4.033203 3.682046 2.712760 1.390892 2.322481 2.488262 1.387004 0.000000 7.141336 1.878024 6.441341 4.133749 2.915350 2.825788 5.319881 5.294786 4.291764 0.000000 5.003281 2.816514 2.503249 1.027657 3.305875 2.107314 2.090172 3.326408 3.740417 4.521089 0.000000 3.040134 4.865233 4.608431 3.805478 2.109452 3.289086 3.486656 2.162735 1.093813 4.759528 4.833059 0.000000 6.934578 2.471739 6.529406 4.319175 2.804457 2.995450 5.366905 5.173129 4.081511 1.098030 4.823596 4.423481 0.000000 6.926671 2.471235 6.523456 4.314146 2.796610 2.990040 5.360586 5.165465 4.073304 1.097983 4.820189 4.414931 1.800071 0.000000 8.223253 2.413587 7.335804 4.996760 4.007328 3.777689 6.273499 6.356191 5.388940 1.101081 5.223458 5.853634 1.814467 1.814649 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:10,9,8,7,6,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:15BrSO1NN2C3C3C3C3CHHHHH/rB:;;;;s2s4s5;s3s4;s1s7;s5s8;s2;s4;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;; 2.2809582 0.3502391 0.3042156 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= 2565 LenP2D= 8970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 2.41D-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 -788.917943533410 -788.234679446508 0.683264086902 -788.775969178288 -0.541289731780 -789.109920288649 -0.333951110361 -789.106652646992 0.003267641658 -789.126774859933 -0.020122212941 -789.138669026440 -0.011894166507 -789.138946002155 -0.000276975715 -789.138981941768 -0.000035939614 -789.138991256447 -0.000009314679 -789.138991711124 -0.000000454677 -789.138991778020 -0.000000066895 -789.138991780192 -0.000000002173 -789.138991780472 -0.000000000280 -789.138991780484 -0.000000000012 -789.138991780493 -0.000000000009 -789.138991780 16 7.775216059206e+02 -2.945758984217e+03 8.327620681425e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26505388. 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=26491204. 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. 46 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 4.73D+02 1.68D+01. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 1.27D+02 2.85D+00. 45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 1.33D+00 2.67D-01. 45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 1.42D-03 5.88D-03. 39 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 4.47D-07 1.63D-04. 11 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 7.92D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 8.38D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.238 7.893 99.573 -0.005 -0.002 41.544 350.762 33.036 225.322 -0.030 -0.006 60.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT380.400S 2018-01-25T03:29:25.000+01:00 -88.13106 -18.75961 -14.08610 -14.03177 -10.03750 -10.03712 -9.97939 -9.97664 -9.94532 -7.73242 -5.75594 -5.75011 -5.74182 -0.98295 -0.93707 -0.85686 -0.79085 -0.76035 -0.70587 -0.64250 -0.63388 -0.58731 -0.52774 -0.50475 -0.45644 -0.43535 -0.42304 -0.40307 -0.39272 -0.37575 -0.37316 -0.35571 -0.32834 -0.32798 -0.27223 -0.26724 -0.25057 -0.24864 -0.23397 -0.21626 -0.10071 -0.06124 -0.05668 -0.03523 -0.00568 0.04102 0.04616 0.05586 0.05823 0.06215 0.09821 0.12153 0.13303 0.14516 0.15877 0.17274 0.18925 0.21491 0.22368 0.23814 0.24606 0.25149 0.25337 0.29326 0.30764 0.31311 0.31573 0.33956 0.36125 0.37513 0.38678 0.40714 0.40743 0.44042 0.45783 0.45794 0.48859 0.49844 0.50898 0.50985 0.54828 0.56784 0.57461 0.62192 0.63765 0.68426 0.70398 0.76557 0.77513 0.78209 0.81122 0.82005 0.83650 0.89489 0.90663 0.94762 0.99444 1.03776 1.04904 1.07337 1.15507 1.21852 1.31674 1.42069 1.69435 5.08273 5.09501 5.16011 7.30972 7.61860 22.30696 22.38368 22.50709 22.52250 22.62871 31.41851 31.49720 41.54819 191.62206 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 0.070991 0.253599 -0.221958 -0.346704 0.019411 -0.186733 0.247611 -0.256186 -0.222243 -0.803877 0.351404 0.263656 0.290404 0.290626 0.250000 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 0.070991 0.253599 -0.221958 0.004700 0.019411 -0.186733 0.247611 -0.256186 0.041412 0.027153 0.00000 -1.76967327e+00 -9.17573615e-01 3.16813802e-04 1.87238172e+02 7.89284929e+00 9.95727353e+01 -5.28293621e-03 -2.48923778e-03 4.15435147e+01 -4.8902 -0.0021 -0.0020 -0.0011 2.8556 8.9363 57.4654 69.7102 101.5056 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 57.4585 69.7099 101.5037 130.7853 155.5276 192.6509 248.7500 286.6866 289.8369 387.7766 455.9254 531.5957 536.5110 635.9452 662.1553 681.2918 713.0301 764.2888 898.1746 917.1721 967.1563 990.0376 1001.2631 1118.8134 1124.8700 1246.3103 1329.3024 1350.6479 1412.2167 1434.5549 1449.4569 1493.5916 1517.2541 1647.5284 3030.1588 3155.7906 3165.3044 3167.4895 3479.1501 3.3216 6.0589 1.1892 5.1393 6.2244 7.5273 16.8902 6.5549 11.4483 2.9383 9.3954 8.7228 8.7610 7.9849 7.5703 8.0846 2.0139 2.5646 6.8966 1.4167 9.0199 1.1745 1.2833 5.3627 3.3655 3.4081 1.6041 1.1357 2.5173 1.0512 1.0611 4.5423 5.5127 7.6505 1.0283 1.1042 1.0934 1.1062 1.0778 0.0065 0.0173 0.0072 0.0518 0.0887 0.1646 0.6158 0.3174 0.5666 0.2603 1.1507 1.4523 1.4858 1.9026 1.9556 2.2109 0.6032 0.8827 3.2780 0.7022 4.9710 0.6783 0.7580 3.9550 2.5091 3.1190 1.6701 1.2206 2.9579 1.2746 1.3134 5.9702 7.4771 12.2350 5.5627 6.4792 6.4546 6.5391 7.6865 1.8993 0.1420 0.0071 0.9898 11.2483 1.4473 0.4777 1.7071 0.0120 15.7697 15.7687 2.4030 27.0368 6.0809 6.7901 0.2853 13.4770 91.0144 3.8228 10.4465 86.9506 9.0348 4.8746 38.1808 97.7474 68.6685 4.8694 8.1128 6.9599 15.7359 9.0038 331.6369 135.2424 449.4318 14.9271 5.4564 10.7025 6.5685 41.2111 35 16 8 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.32 0.00 0.00 -0.08 0.00 0.00 0.14 0.15 -0.28 -0.54 -0.15 0.28 -0.54 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.29 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.39 0.32 -0.17 -0.14 -0.32 0.17 -0.14 0.00 0.00 0.49 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.06 0.48 -0.11 -0.21 -0.48 0.11 -0.22 0.00 0.00 0.64 0.05 0.10 0.00 0.04 0.06 0.00 -0.01 -0.13 0.00 0.01 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 -0.01 -0.13 0.00 0.01 -0.12 0.00 0.02 -0.14 0.00 -0.32 0.20 0.00 0.00 -0.14 0.00 0.01 -0.14 0.00 -0.43 0.12 0.00 -0.44 0.12 -0.01 -0.30 0.43 0.00 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 0.31 0.00 0.00 -0.48 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.02 0.00 0.00 -0.70 0.00 0.00 0.14 -0.17 -0.01 0.05 0.17 0.01 0.05 0.00 0.00 -0.23 -0.10 0.11 0.00 0.03 0.06 0.00 0.25 -0.29 0.00 0.08 0.01 0.00 -0.09 0.01 0.00 0.01 0.05 0.00 0.05 -0.16 0.00 -0.08 -0.19 0.00 -0.11 -0.14 0.00 0.31 -0.05 0.00 0.14 0.03 0.00 -0.20 -0.17 0.00 0.42 0.02 -0.01 0.43 0.02 0.01 0.29 -0.26 0.00 0.27 0.01 0.00 -0.43 0.00 0.00 0.15 -0.19 0.00 -0.06 0.11 0.00 -0.21 0.22 0.00 -0.22 0.22 0.00 0.02 -0.10 0.00 0.01 -0.12 0.00 -0.19 0.02 0.00 -0.10 -0.16 0.00 0.12 0.19 0.00 -0.40 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 -0.12 -0.36 0.00 0.08 -0.01 0.00 0.01 0.18 0.00 -0.34 0.05 0.00 -0.09 -0.14 0.00 -0.08 -0.10 0.00 -0.07 -0.09 0.00 -0.13 -0.08 0.00 -0.02 -0.07 0.00 -0.05 -0.07 0.00 0.31 0.10 0.00 -0.07 -0.13 0.00 -0.05 -0.08 0.00 0.46 0.18 -0.01 0.46 0.18 0.01 0.29 -0.21 0.00 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.40 0.00 0.00 0.31 0.00 0.00 -0.24 0.00 0.00 -0.69 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 -0.14 0.06 0.01 -0.04 -0.07 -0.01 -0.04 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 -0.80 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.04 0.07 0.00 0.00 0.32 -0.16 0.00 -0.15 -0.06 0.00 -0.10 0.22 0.00 -0.21 0.18 0.00 -0.03 0.22 0.00 -0.16 -0.05 0.00 -0.16 -0.10 0.00 -0.26 -0.04 0.00 -0.03 0.00 0.00 0.01 0.26 0.00 -0.43 -0.10 0.00 -0.21 -0.11 0.01 -0.21 -0.12 -0.01 0.00 0.39 0.00 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.07 0.33 0.00 0.35 -0.18 0.00 -0.29 -0.09 0.00 0.03 0.06 0.00 0.38 0.00 0.00 0.02 -0.12 0.00 -0.27 -0.02 0.00 -0.05 -0.11 0.00 0.49 -0.12 0.00 -0.31 -0.03 0.00 -0.07 -0.11 0.01 -0.07 -0.11 -0.01 -0.04 0.00 0.00 0.06 -0.01 0.00 0.07 0.00 0.00 0.34 0.05 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