Gaussian 09 GINC-KIMIK2032 CBGUSER 000255121 EM64L-G09RevD.01 13-Feb-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 212.04329999999993 0 1 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3294.inp" -scrdir="/scratch/" chk=000255121.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 000255121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 6 10 5 5 7 11 12 6 8 13 14 15 9 16 10 17 1.8706 1.7293 1.7367 1.2122 1.5135 1.5227 1.1105 1.1105 1.4749 1.3699 1.0989 1.0949 1.0989 1.4361 1.0825 1.3692 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 5 5 5 7 7 11 3 3 4 2 2 5 4 4 4 13 13 14 6 6 9 8 8 10 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 9 16 16 10 17 17 2 9 9 92.2939 111.9321 109.3427 109.3553 110.1423 110.1418 105.7337 124.0197 119.754 116.2262 117.0504 111.0105 131.9391 111.3554 111.544 111.3593 108.0418 106.2699 108.0414 113.0235 125.179 121.7975 112.6602 122.3934 124.9464 122.9171 126.071 111.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 6 6 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 2 2 5 5 6 6 16 16 8 8 17 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 6 6 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 5 8 1 9 3 6 3 6 3 6 13 14 15 13 14 15 13 14 15 2 8 2 8 9 16 9 16 10 17 10 17 1 2 1 2 -179.9971 -0.0018 -179.9977 0.0015 -0.0889 179.9158 122.2393 -57.7559 -122.4254 57.5793 59.0786 179.8681 -59.3402 -62.7922 57.9973 178.789 -179.0349 -58.2454 62.5463 0.0538 -179.9403 -179.9507 0.0551 0.0016 -179.9977 179.996 -0.0033 -0.0004 -179.9999 179.9989 -0.0006 179.9983 -0.0009 -0.0023 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 3003 NPrTT= 14580 LenC2= 2866 LenP2D= 9911. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.66D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00588 0.00789 0.01099 0.01635 0.01721 0.01916 0.02063 0.02155 0.02241 0.04072 0.05389 0.05626 0.05649 0.09492 0.12889 0.14604 0.16000 0.16000 0.16021 0.16069 0.19501 0.19974 0.21960 0.22945 0.24761 0.25004 0.25189 0.25653 0.27407 0.30412 0.31052 0.31245 0.32545 0.32553 0.33806 0.33855 0.34257 0.35042 0.35642 0.35753 0.39278 0.47728 0.51669 0.88726 RFO step: Lambda=-2.68708387D-06. 1 2 3 0.00219180 0.00000269 0.00000000 0.00000160 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3.62972 3.43559 3.39546 2.39720 2.90215 2.90749 2.09545 2.09542 2.78730 2.64041 2.08441 2.08755 2.08443 2.71039 2.06490 2.62730 2.06215 1.55354 1.96878 1.88987 1.89011 1.93029 1.93036 1.84990 2.13142 2.10750 2.04427 2.06679 1.93959 2.27680 1.93598 1.92704 1.93602 1.89664 1.87001 1.89656 1.99611 2.14293 2.14414 1.95657 2.17203 2.15458 2.10009 2.20414 1.97896 -3.14156 0.00007 -3.14158 -0.00006 -0.00167 3.13978 2.14053 -1.00121 -2.14412 0.99733 1.03712 3.14071 -1.03896 -1.08231 1.02127 3.12479 -3.12626 -1.02267 1.08084 -0.00032 3.14122 3.14141 -0.00022 -0.00006 3.14154 3.14157 -0.00001 0.00001 -3.14157 -3.14158 0.00002 3.14155 0.00004 -0.00005 -3.14156 -0.00024 0.00010 -0.00041 0.00005 -0.00019 -0.00010 0.00003 0.00003 -0.00049 -0.00041 -0.00001 -0.00008 -0.00001 0.00007 -0.00003 -0.00012 -0.00004 0.00019 -0.00004 0.00010 0.00010 -0.00006 -0.00006 -0.00003 -0.00010 -0.00006 0.00015 -0.00032 -0.00018 0.00051 0.00002 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00012 -0.00014 0.00003 -0.00004 0.00022 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00004 0.00004 0.00005 0.00007 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 -0.00041 0.00120 0.00039 0.00058 -0.00007 0.00010 0.00000 0.00000 -0.00107 -0.00025 -0.00013 -0.00006 -0.00013 -0.00025 0.00002 -0.00030 -0.00005 -0.00033 -0.00013 0.00002 0.00002 -0.00003 -0.00004 0.00018 -0.00050 -0.00014 0.00064 -0.00012 -0.00022 0.00034 -0.00006 -0.00005 -0.00006 0.00006 0.00006 0.00007 0.00032 -0.00062 0.00030 0.00002 0.00037 -0.00038 -0.00053 0.00032 0.00021 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00012 -0.00015 0.00011 0.00008 0.00006 0.00006 0.00007 0.00015 0.00016 0.00016 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00080 -0.00023 -0.00142 -0.00021 -0.00053 -0.00038 0.00011 0.00010 -0.00071 -0.00061 0.00007 -0.00018 0.00007 0.00034 -0.00005 0.00003 -0.00007 0.00100 0.00011 0.00107 0.00104 -0.00073 -0.00072 -0.00077 -0.00013 -0.00010 0.00022 -0.00124 -0.00065 0.00189 0.00010 0.00025 0.00007 0.00001 -0.00048 0.00003 0.00000 0.00020 -0.00019 0.00049 -0.00102 0.00053 0.00010 0.00073 -0.00084 -0.00014 -0.00022 0.00009 0.00022 -0.00068 0.00065 -0.00077 0.00057 -0.00059 0.00075 -0.00010 0.00014 0.00039 -0.00103 -0.00079 -0.00054 0.00080 0.00104 0.00129 0.00073 0.00082 -0.00059 -0.00049 0.00018 0.00011 0.00009 0.00002 -0.00002 -0.00009 0.00005 -0.00002 -0.00003 -0.00016 0.00004 -0.00009 -0.00121 0.00097 -0.00102 0.00036 -0.00059 -0.00028 0.00011 0.00010 -0.00178 -0.00087 -0.00006 -0.00024 -0.00006 0.00008 -0.00004 -0.00027 -0.00012 0.00067 -0.00002 0.00109 0.00107 -0.00076 -0.00075 -0.00059 -0.00063 -0.00023 0.00086 -0.00136 -0.00087 0.00223 0.00004 0.00020 0.00001 0.00007 -0.00042 0.00009 0.00031 -0.00042 0.00010 0.00050 -0.00066 0.00015 -0.00043 0.00105 -0.00063 -0.00014 -0.00021 0.00009 0.00020 -0.00068 0.00062 -0.00089 0.00042 -0.00047 0.00083 -0.00004 0.00020 0.00046 -0.00088 -0.00064 -0.00038 0.00078 0.00102 0.00127 0.00070 0.00078 -0.00059 -0.00051 0.00017 0.00010 0.00010 0.00003 -0.00002 -0.00009 0.00005 -0.00002 -0.00002 -0.00015 0.00004 -0.00008 3.62851 3.43656 3.39444 2.39756 2.90155 2.90721 2.09556 2.09552 2.78553 2.63955 2.08435 2.08731 2.08437 2.71047 2.06487 2.62703 2.06203 1.55422 1.96876 1.89096 1.89118 1.92953 1.92961 1.84931 2.13079 2.10726 2.04513 2.06543 1.93873 2.27903 1.93602 1.92724 1.93603 1.89671 1.86959 1.89665 1.99642 2.14251 2.14425 1.95708 2.17138 2.15473 2.09966 2.20520 1.97833 3.14148 -0.00014 -3.14149 0.00014 -0.00235 3.14040 2.13964 -1.00079 -2.14459 0.99816 1.03708 3.14091 -1.03851 -1.08319 1.02064 3.12440 -3.12549 -1.02165 1.08211 0.00038 -3.14118 3.14083 -0.00073 0.00011 -3.14155 -3.14151 0.00002 -0.00001 3.14153 -3.14153 0.00000 3.14153 -0.00010 -0.00001 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000131 0.007777 0.002191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.782911e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 4 5 6 7 7 7 8 8 9 9 10 6 10 5 5 7 11 12 6 8 13 14 15 9 16 10 17 1.9208 1.818 1.7968 1.2685 1.5357 1.5386 1.1089 1.1088 1.475 1.3972 1.103 1.1047 1.103 1.4343 1.0927 1.3903 1.0912 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 5 5 5 7 7 11 3 3 4 2 2 5 4 4 4 13 13 14 6 6 9 8 8 10 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 7 11 12 11 12 12 4 6 6 5 8 8 13 14 15 14 15 15 9 16 16 10 17 17 2 9 9 89.0115 112.8029 108.2816 108.2955 110.5976 110.6017 105.9916 122.1213 120.7507 117.1281 118.4182 111.1306 130.4512 110.9235 110.4112 110.926 108.6695 107.1436 108.6647 114.3686 122.781 122.8504 112.1035 124.4484 123.4482 120.3261 126.2881 113.3858 -DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 6 6 7 7 11 11 12 12 5 5 5 11 11 11 12 12 12 3 3 4 4 2 2 5 5 6 6 16 16 8 8 17 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 6 6 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 5 8 1 9 3 6 3 6 3 6 13 14 15 13 14 15 13 14 15 2 8 2 8 9 16 9 16 10 17 10 17 1 2 1 180.0019 0.004 -179.9991 -0.0036 -0.0954 179.8962 122.6432 -57.3652 -122.849 57.1426 59.4228 179.9495 -59.5281 -62.012 58.5147 179.0371 -179.1216 -58.5949 61.9275 -0.0185 -180.0211 179.9897 -0.0128 -0.0035 -180.0033 -180.0011 -0.0008 0.0008 180.0013 -179.9995 0.001 179.9975 0.0024 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.04329999999993 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.169539 0.000000 6.068539 2.904158 0.000000 6.864156 4.121050 2.410998 0.000000 5.714359 2.735984 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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 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 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 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|16 H 1S|2S|17 H 1S|2S 1.21438 0.80591 0.93967 1.35913 1.36642 0.16127 0.48101 0.53011 0.01164 0.02162 0.01334 0.74106 1.22730 0.97830 1.00615 1.10045 0.83514 1.79039 1.80041 1.80600 0.21131 0.20914 0.20906 0.60701 0.74428 0.80447 0.22596 0.47668 0.78877 1.13245 0.85921 0.97477 0.84262 1.33950 1.10164 0.96277 0.42714 0.19591 0.34338 1.17422 0.81419 0.72681 0.62105 0.87707 0.89750 0.92107 0.07357 0.16448 0.20153 1.17454 0.81379 0.79432 0.25674 0.92595 0.89086 0.68913 -0.05044 0.07231 0.14442 1.17432 0.81382 0.74856 0.66357 0.89859 0.88883 0.85749 -0.02845 -0.03192 0.31505 1.17420 0.81436 0.72399 0.68837 0.86351 0.92481 0.93678 0.13935 0.18504 0.24149 1.17435 0.81405 0.75308 0.52717 0.91291 0.94082 0.77735 0.05171 0.10296 0.22017 1.17435 0.81413 0.75564 0.44101 0.91057 0.92116 0.80262 0.01677 0.00321 0.21915 1.17438 0.81407 0.74377 0.76395 0.81038 0.91831 0.87173 -0.01717 0.13551 0.32735 0.50723 0.25718 0.50725 0.25715 0.51060 0.25586 0.51433 0.26776 0.51064 0.25602 0.51573 0.21175 0.51332 0.21899 0.0928 -3.8525 -0.0070 3.8536 -71.6794 -75.5955 -76.3322 4.3429 0.0039 0.0024 2.8563 -1.0598 -1.7965 4.3429 0.0039 0.0024 -104.4748 -48.6353 -0.1958 -27.3299 -20.5182 -0.1012 -45.5678 -7.6672 -0.1328 0.0418 -3050.3157 -468.5288 -102.1658 -52.1848 0.6666 -93.5387 -0.3314 0.6003 -0.3755 -611.2771 -561.9935 -99.0311 -0.0911 0.2325 -33.1365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.04329999999993 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.225374 0.000000 6.241421 3.031791 0.000000 6.968424 4.247367 2.457531 0.000000 5.813904 2.834281 1.268543 1.535750 0.000000 4.422923 1.818037 2.387076 2.569019 1.474978 0.000000 8.333096 5.389659 2.827546 1.538579 2.560717 3.914641 0.000000 4.205109 2.662527 3.717380 3.096699 2.608083 1.397247 4.619788 0.000000 2.963663 2.672931 4.745177 4.514664 3.818174 2.379747 6.022588 1.434276 0.000000 1.920766 1.796802 4.569382 5.055102 3.970705 2.533979 6.447483 2.343240 1.390309 0.000000 6.993790 4.531302 3.166545 1.108867 2.157892 2.806238 2.190255 3.004587 4.395001 5.094923 0.000000 6.992053 4.530618 3.167771 1.108847 2.158059 2.804842 2.190292 3.001643 4.392284 5.093083 1.771047 0.000000 8.540332 5.509366 2.782633 2.189980 2.823296 4.217164 1.103022 5.061825 6.410081 6.705308 2.555311 3.109991 0.000000 9.152138 6.341640 3.921597 2.184737 3.514713 4.741726 1.104685 5.215988 6.648838 7.239806 2.526088 2.526648 1.793624 0.000000 8.539551 5.509656 2.785244 2.190022 2.824157 4.216800 1.103035 5.060307 6.408528 6.704485 3.109997 2.554860 1.774997 1.793581 0.000000 5.160816 3.718549 4.196251 2.864503 2.952870 2.190793 4.385637 1.092701 2.225180 3.371964 2.583193 2.579236 4.944442 4.765189 4.942316 0.000000 3.192913 3.724112 5.794039 5.302338 4.798689 3.409853 6.837395 2.240233 1.091243 2.190031 5.067150 5.064024 7.275481 7.353389 7.273474 2.644346 0.000000 3.1771929 0.3033139 0.2778457 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 14580 LenC2= 2860 LenP2D= 9841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.78D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -756.755081043966 -756.296368926720 0.458712117246 -756.620916853980 -0.324547927260 -756.740795170763 -0.119878316783 -757.026117865343 -0.285322694580 -757.028989294277 -0.002871428934 -757.034672886098 -0.005683591821 -757.035982583563 -0.001309697465 -757.036038775660 -0.000056192096 -757.036042925004 -0.000004149344 -757.036043019107 -0.000000094103 -757.036043046868 -0.000000027761 -757.036043050364 -0.000000003496 -757.036043050534 -0.000000000170 -757.036043050553 -0.000000000019 -757.036043050560 -0.000000000007 -757.036043051 16 7.461223420652e+02 -2.876629679117e+03 8.237034686442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30112354. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.65289756e-02 -1.51569281e+00 -2.75258879e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.017949264 0.006912952 0.000010544 0.009321394 0.057467948 0.000125697 -0.024021954 0.077593510 0.000137627 -0.005701148 -0.010394766 -0.000015207 0.024292947 -0.069624765 -0.000125125 -0.023706198 -0.005914015 -0.000001348 -0.006429698 0.004683816 -0.000002995 0.014924416 -0.020134911 -0.000044823 -0.009206023 -0.024546619 -0.000058951 0.002647692 -0.007664575 -0.000017720 0.001485291 0.000940885 0.001015978 0.001486715 0.000942084 -0.001025976 0.000084330 0.001554007 -0.002913731 -0.003367976 -0.005303689 -0.000012626 0.000086261 0.001548825 0.002947697 -0.004881051 -0.004582698 -0.000007973 0.005035737 -0.003477991 -0.000011067 0.077593510 0.018853959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.048678886336 -757.048729074009 -0.000050187673 -757.048695393567 0.000033680442 -757.048756970637 -0.000061577071 -757.048758502028 -0.000001531391 -757.048758639839 -0.000000137810 -757.048758691218 -0.000000051379 -757.048758693292 -0.000000002074 -757.048758693705 -0.000000000413 -757.048758693759 -0.000000000054 -757.048758693764 -0.000000000005 -757.048758694 11 7.453993790291e+02 -2.852457903946e+03 8.120838307423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30111166. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.144200 -18.761194 -10.001449 -9.998024 -9.957422 -9.944765 -9.941262 -9.917707 -9.889245 -7.744951 -5.767025 -5.762129 -5.756369 -0.956005 -0.840206 -0.779611 -0.719585 -0.702541 -0.678610 -0.601729 -0.553011 -0.516248 -0.492335 -0.455970 -0.423072 -0.417575 -0.390475 -0.385653 -0.374598 -0.364393 -0.340448 -0.339004 -0.329744 -0.319351 -0.307162 -0.292358 -0.278075 -0.252251 -0.225747 -0.212926 -0.112318 -0.069664 -0.037347 -0.023489 0.020892 0.032405 0.045490 0.047718 0.060957 0.082156 0.087001 0.115045 0.140193 0.147977 0.158372 0.175387 0.185995 0.187333 0.191988 0.216074 0.234227 0.266273 0.269791 0.270870 0.282040 0.293641 0.305411 0.321134 0.345956 0.346219 0.352220 0.356005 0.371895 0.382667 0.384801 0.399446 0.428879 0.438396 0.444755 0.452573 0.463815 0.472686 0.501614 0.507163 0.563447 0.571224 0.583755 0.608629 0.630497 0.659062 0.744800 0.765779 0.786218 0.848056 0.884935 0.899388 0.903607 0.921374 0.944777 0.994308 1.062564 1.083027 1.083321 1.108921 1.137587 1.202105 1.323637 1.367982 1.653591 5.069302 5.100810 5.210676 7.371159 7.816165 22.309507 22.420422 22.534983 22.561382 22.642325 22.648440 22.712014 41.533959 191.710904 121.095877 29.117222 15.956428 15.957077 15.953265 15.954923 15.955277 15.956519 15.957382 18.393184 17.455147 17.461177 17.471493 2.608627 1.566614 0.850835 1.493399 2.040143 1.558283 1.566366 1.553419 1.592906 1.302735 1.413479 0.953266 1.369057 1.311088 1.641028 1.068471 1.761743 1.619990 1.316655 1.579727 1.463535 1.176484 1.040392 0.833207 1.672935 1.309856 2.350479 1.828560 1.646525 1.710736 1.979122 1.695744 1.497065 0.356143 0.228402 1.043673 1.074071 1.219260 1.197526 1.286783 0.978008 1.232287 1.279632 1.304406 0.985814 1.360772 1.662197 1.126976 1.387796 1.249047 1.597975 1.457827 1.408122 1.318559 1.954334 1.424398 2.099943 1.337612 1.442191 1.715234 1.521283 1.558138 2.345967 1.808957 1.150372 1.853745 2.325845 1.314176 2.940870 2.360304 3.055533 2.485916 2.600440 2.364672 2.505080 2.323766 2.026582 2.171804 2.652621 2.331299 2.769755 3.074474 2.832935 2.931609 2.959457 3.075020 2.945525 2.467148 2.955830 2.640559 2.717846 2.834050 2.550307 2.805083 2.732535 5.155846 13.834443 13.884755 13.868143 25.413587 7.801251 57.406276 57.405227 57.406577 57.407670 57.382507 57.386431 57.386046 105.844620 495.322839 7.453993790291D+02 PT339.700S 2018-02-13T16:16:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O C C C C C C C H H H H H H H 0.095492 0.438109 -0.179399 -0.471509 0.288378 -0.299856 -0.691900 -0.274567 -0.058626 -0.542262 0.235583 0.235592 0.233536 0.217903 0.233332 0.272512 0.267683 0.00000 -9.94476 -9.94126 -9.91771 -9.88924 -7.74495 -5.76702 -5.76213 -5.75637 -0.95600 -0.84021 -0.77961 -0.71958 -0.70254 -0.67861 -0.60173 -0.55301 -0.51625 -0.49233 -0.45597 -0.42307 -0.41758 -0.39048 -0.38565 -0.37460 -0.36439 -0.34045 -0.33900 -0.32974 -0.31935 -0.30716 -0.29236 -0.27807 -0.25225 -0.22575 -0.21293 -0.11232 -0.06966 -0.03735 -0.02349 0.02089 0.03240 0.04549 0.04772 0.06096 0.08216 0.08700 0.11505 0.14019 0.14798 0.15837 0.17539 0.18600 0.18733 0.19199 0.21607 0.23423 0.26627 0.26979 0.27087 0.28204 0.29364 0.30541 0.32113 0.34596 0.34622 0.35222 0.35601 0.37189 0.38267 0.38480 0.39945 0.42888 0.43840 0.44475 0.45257 0.46382 0.47269 0.50161 0.50716 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6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 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 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 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|16 H 1S|2S|17 H 1S|2S 1.21615 0.79801 0.92931 1.35913 1.36383 0.16740 0.49329 0.53644 0.00965 0.02137 0.01401 0.74112 1.22723 0.97936 1.00564 1.10663 0.85729 1.78947 1.79789 1.80643 0.21171 0.20990 0.20929 0.59061 0.70632 0.80475 0.27024 0.48774 0.81399 1.13256 0.85913 0.97825 0.86910 1.32839 1.07084 0.95905 0.43813 0.22485 0.35823 1.17426 0.81420 0.72667 0.63104 0.86882 0.88883 0.92135 0.08038 0.16835 0.19320 1.17463 0.81383 0.79178 0.31163 0.91196 0.87333 0.67671 -0.05565 0.05780 0.16352 1.17445 0.81386 0.74478 0.68544 0.87426 0.85831 0.84511 -0.02584 -0.02044 0.30960 1.17423 0.81437 0.72399 0.69428 0.85201 0.92142 0.93579 0.13652 0.18260 0.24211 1.17439 0.81407 0.75518 0.54058 0.91259 0.92915 0.76748 0.04254 0.08739 0.22692 1.17438 0.81416 0.75647 0.45826 0.90738 0.91282 0.79887 0.00030 0.00191 0.22203 1.17455 0.81404 0.74505 0.78550 0.77555 0.89549 0.84875 0.02734 0.12737 0.32236 0.50830 0.25814 0.50833 0.25823 0.50867 0.25792 0.51043 0.27838 0.50869 0.25807 0.51093 0.22113 0.50835 0.22532 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O C C C C C C C H H H H H H H 0.091385 0.384396 -0.218528 -0.467089 0.280449 -0.259510 -0.677325 -0.250298 -0.046603 -0.515992 0.233558 0.233440 0.233405 0.211183 0.233245 0.267947 0.266337 0.00000 1.30316598e-01 -1.61673843e+00 -3.65168388e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3312 -4.1093 -0.0093 4.1227 -72.1920 -75.5491 -76.9484 4.7005 0.0097 -0.0034 2.7045 -0.6526 -2.0519 4.7005 0.0097 -0.0034 -109.2300 -51.6594 -0.1738 -27.7243 -22.9410 -0.1087 -48.1030 -8.7462 -0.1228 0.0522 -3165.3143 -490.7729 -103.5487 -47.6836 0.8453 -90.2133 -0.3603 0.8087 -0.3649 -636.7557 -584.0436 -103.4387 -0.1311 0.3124 -32.5550 0 -757.0487587 6.023E-9 1.978E-4 2.010697,-0.4851868,-1.5255102,3.494691,0.0071852,-0.0025263 C01 [X(C7H7Br1O1S1)] 0.1303166 -1.6167384 -0.0036517 @ -0.000250169 -0.000006504 0.000000000 0.000301001 -0.000302795 -0.000006674 -0.000023337 0.000045098 -0.000013265 0.000235095 0.000438032 -0.000005098 0.000449004 -0.000111022 0.000033779 -0.000700822 -0.000644861 -0.000005746 0.000051010 -0.000195363 -0.000000071 0.000020652 0.000396811 -0.000002175 0.000025379 0.000256418 -0.000001433 0.000168210 0.000152683 0.000005578 -0.000104351 -0.000091854 0.000006266 -0.000103444 -0.000091133 -0.000008927 -0.000006067 0.000033334 0.000032381 0.000039403 0.000084400 0.000000122 -0.000002153 0.000035643 -0.000034114 -0.000000747 0.000024082 -0.000001204 -0.000098664 -0.000022967 0.000000581 212.04329999999993 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000255121 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H7BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.04329999999993 0 1 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25912.inp" -scrdir="/scratch/" chk=000255121-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 000255121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000701 0.000199 0.013558 0.005065 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.749370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 537.9259466038 123 275 123 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.04329999999993 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.225374 0.000000 6.241420 3.031791 0.000000 6.968424 4.247367 2.457530 0.000000 5.813904 2.834281 1.268542 1.535749 0.000000 4.422922 1.818037 2.387076 2.569019 1.474979 0.000000 8.333096 5.389658 2.827546 1.538579 2.560717 3.914641 0.000000 4.205109 2.662527 3.717380 3.096699 2.608083 1.397246 4.619788 0.000000 2.963663 2.672931 4.745177 4.514664 3.818175 2.379747 6.022588 1.434276 0.000000 1.920765 1.796802 4.569381 5.055102 3.970705 2.533979 6.447482 2.343240 1.390309 0.000000 6.993790 4.531301 3.166544 1.108867 2.157891 2.806238 2.190255 3.004587 4.395001 5.094922 0.000000 6.992052 4.530618 3.167771 1.108847 2.158058 2.804842 2.190293 3.001642 4.392284 5.093083 1.771046 0.000000 8.540332 5.509366 2.782633 2.189980 2.823295 4.217164 1.103021 5.061825 6.410081 6.705308 2.555311 3.109991 0.000000 9.152138 6.341640 3.921598 2.184738 3.514713 4.741727 1.104686 5.215988 6.648838 7.239806 2.526088 2.526648 1.793624 0.000000 8.539551 5.509656 2.785245 2.190022 2.824158 4.216801 1.103035 5.060307 6.408528 6.704485 3.109997 2.554860 1.774997 1.793581 0.000000 5.160816 3.718550 4.196251 2.864503 2.952870 2.190793 4.385637 1.092701 2.225180 3.371965 2.583192 2.579236 4.944442 4.765189 4.942316 0.000000 3.192914 3.724113 5.794039 5.302338 4.798689 3.409853 6.837395 2.240234 1.091243 2.190032 5.067150 5.064024 7.275481 7.353388 7.273474 2.644346 0.000000 C7H7BrOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.04329999999993 AuxInfo=1/0/N:7,4,8,9,5,6,10,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:17BrSO1CC3C3CC3C3C3HHHHHHH/rB:;;;s3s4;s2s5;s4;s6;s8;s1s2s9;s4;s4;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.1771929 0.3033139 0.2778457 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= 3003 NPrTT= 14580 LenC2= 2860 LenP2D= 9841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 1.78D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -756.770455348814 -756.126548531582 0.643906817232 -756.624464010963 -0.497915479380 -756.744536933439 -0.120072922477 -757.038438332057 -0.293901398618 -757.040776416296 -0.002338084239 -757.047274239564 -0.006497823269 -757.048698801816 -0.001424562251 -757.048770988224 -0.000072186409 -757.048784427418 -0.000013439194 -757.048785772669 -0.000001345251 -757.048785987854 -0.000000215185 -757.048786014346 -0.000000026492 -757.048786017941 -0.000000003595 -757.048786018143 -0.000000000202 -757.048786018146 -0.000000000003 -757.048786018145 0.000000000001 -757.048786018 17 7.453994035106e+02 -2.852458121290e+03 8.120839851574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30111366. IVT= 65647 IEndB= 65647 NGot= 402653184 MDV= 373505787 LenX= 373505787 LenY= 373490217 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652887 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30098935. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 4.65D+02 1.80D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 1.44D+02 2.77D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 1.18D+00 3.42D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 1.88D-03 7.83D-03. 40 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 3.28D-07 1.13D-04. 7 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 1.96D-11 5.97D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 2.72D-15 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 254 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.816 -1.999 102.820 -0.011 -0.003 49.423 338.837 -28.151 252.698 -0.029 -0.002 74.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT420.500S 2018-02-13T16:18:03.000+01:00 -88.14420 -18.76119 -10.00145 -9.99802 -9.95742 -9.94476 -9.94126 -9.91771 -9.88924 -7.74495 -5.76702 -5.76213 -5.75636 -0.95600 -0.84020 -0.77961 -0.71958 -0.70254 -0.67861 -0.60173 -0.55301 -0.51625 -0.49233 -0.45597 -0.42307 -0.41757 -0.39047 -0.38565 -0.37459 -0.36439 -0.34045 -0.33900 -0.32974 -0.31935 -0.30716 -0.29235 -0.27808 -0.25225 -0.22574 -0.21293 -0.11232 -0.06966 -0.03734 -0.02349 0.02089 0.03240 0.04550 0.04773 0.06095 0.08215 0.08700 0.11505 0.14019 0.14798 0.15837 0.17539 0.18599 0.18733 0.19199 0.21607 0.23422 0.26628 0.26979 0.27087 0.28204 0.29364 0.30540 0.32114 0.34596 0.34622 0.35222 0.35602 0.37190 0.38268 0.38481 0.39945 0.42891 0.43841 0.44481 0.45258 0.46383 0.47268 0.50160 0.50716 0.56346 0.57124 0.58374 0.60863 0.63048 0.65907 0.74480 0.76578 0.78623 0.84805 0.88493 0.89938 0.90361 0.92137 0.94476 0.99433 1.06257 1.08302 1.08332 1.10892 1.13759 1.20210 1.32363 1.36798 1.65358 5.06930 5.10081 5.21067 7.37117 7.81619 22.30951 22.42042 22.53498 22.56139 22.64233 22.64844 22.71202 41.53396 191.71091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O C C C C C C C H H H H H H H 0.091417 0.384345 -0.218517 -0.467108 0.280516 -0.259644 -0.677330 -0.250238 -0.046634 -0.515966 0.233570 0.233452 0.233412 0.211187 0.233252 0.267954 0.266331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S O C C C C C C C 0.091417 0.384345 -0.218517 -0.000086 0.280516 -0.259644 0.000521 0.017716 0.219698 -0.515966 0.00000 -3.18344370e-02 1.62171070e+00 -2.75176123e-04 1.87815547e+02 -1.99898701e+00 1.02819688e+02 -1.05225692e-02 -2.89764948e-03 4.94231104e+01 -0.0014 -0.0003 0.0006 1.4651 10.1304 14.2569 32.8335 65.1043 95.6115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7966 65.0975 95.6050 97.8920 192.1048 199.9027 238.3138 245.1327 278.4673 369.2979 438.7003 469.8142 541.9980 587.7928 621.3804 669.0575 697.3015 793.1335 814.9737 866.7136 905.6984 926.8535 1008.4613 1065.7009 1070.2614 1094.7369 1196.8832 1227.0574 1244.1756 1305.3088 1327.6425 1397.1892 1438.4248 1447.4623 1469.8137 1478.9698 1531.6665 1573.4807 2973.6046 2999.1616 3021.6095 3095.5282 3105.1156 3178.3086 3202.0978 2.4387 2.7761 17.1773 6.0864 1.2724 7.1795 3.9150 8.1698 4.9555 7.3922 5.5106 7.0227 2.9867 2.6628 8.0037 6.1150 4.9008 1.3020 1.3430 5.0095 1.4150 6.3964 1.5774 1.7325 1.6109 2.1975 1.8666 2.0328 1.1838 2.9865 2.1560 1.2077 1.1183 6.9939 1.0389 1.0546 5.6435 8.1822 1.0596 1.0365 1.0989 1.1002 1.1002 1.0917 1.0997 0.0015 0.0069 0.0925 0.0344 0.0277 0.1690 0.1310 0.2892 0.2264 0.5940 0.6249 0.9133 0.5169 0.5420 1.8208 1.6128 1.4040 0.4826 0.5256 2.2172 0.6839 3.2375 0.9452 1.1593 1.0872 1.5517 1.5755 1.8033 1.0797 2.9980 2.2391 1.3891 1.3632 8.6335 1.3224 1.3591 7.8006 11.9356 5.5201 5.4929 5.9111 6.2112 6.2497 6.4973 6.6432 0.0027 1.2399 0.6863 1.4626 0.7485 0.2752 0.1214 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