Gaussian 09 GINC-KIMIK2070 CBGUSER 000255125 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 297.04860959999985 0 1 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15772.inp" -scrdir="/scratch/" chk=000255125.chk nprocshared=4 mem=3GB #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 000255125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 5 6 7 8 8 8 8 9 10 11 12 12 14 14 15 10 15 13 13 13 9 11 9 11 16 17 10 12 13 14 18 15 19 1.8686 1.7306 1.7337 1.3391 1.3359 1.3378 1.2084 1.1981 1.5287 1.4948 1.1172 1.1183 1.459 1.374 1.5656 1.4326 1.0873 1.3712 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 9 9 9 11 11 16 6 6 8 2 2 9 7 7 8 10 10 14 3 3 3 4 4 5 12 12 15 1 1 2 2 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 11 16 17 16 17 17 8 10 10 9 12 12 8 13 13 14 18 18 4 5 11 5 11 11 15 19 19 2 14 14 92.3679 114.4731 108.2166 108.2587 109.7904 111.2475 104.3219 119.9729 122.4588 117.5455 117.003 110.8629 132.1215 125.6273 118.936 115.4329 112.9937 125.1033 121.9028 105.004 105.0924 113.6599 105.0242 112.8449 114.3034 112.7581 122.3933 124.8484 122.8986 126.0852 111.0162 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 15 15 10 10 11 11 16 16 17 17 9 9 16 16 17 17 6 6 8 8 2 2 9 9 7 7 7 8 8 8 10 10 18 18 12 12 19 19 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 10 10 15 15 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 12 1 14 6 10 6 10 6 10 7 13 7 13 7 13 2 12 2 12 14 18 14 18 3 4 5 3 4 5 15 19 15 19 1 2 1 2 179.1819 0.3144 179.7614 -0.261 127.9391 -53.7544 -109.2802 69.0263 3.2274 -178.4661 104.0743 -76.6484 -17.8507 161.4267 -132.8107 46.4667 -7.2372 171.336 174.5014 -6.9254 -0.2894 179.8741 -178.929 1.2345 113.309 -6.1158 -126.0425 -66.0198 174.5553 54.6286 0.0959 -179.772 179.9383 0.0705 -179.8801 0.1432 -0.0161 -179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 98 114 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 19 19 19 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= 5151 NPrTT= 26189 LenC2= 4704 LenP2D= 15821. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.29D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00169 0.00534 0.01469 0.01761 0.01922 0.02071 0.02212 0.02496 0.02694 0.03489 0.04075 0.05348 0.06316 0.10058 0.10344 0.11375 0.13312 0.15637 0.15990 0.18296 0.19769 0.20160 0.22677 0.23717 0.24401 0.24842 0.24996 0.25037 0.25068 0.25230 0.26101 0.28572 0.29086 0.31281 0.31584 0.31799 0.32176 0.33105 0.34843 0.35437 0.35685 0.39213 0.39574 0.47282 0.50687 0.54045 0.57089 0.60542 0.96432 1.04136 RFO step: Lambda=-6.51802210D-08. 1 2 0.00071998 0.00000036 0.00000034 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3.61965 3.44000 3.39014 2.67748 2.63365 2.67204 2.38552 2.36086 2.96422 2.86508 2.08532 2.08119 2.75958 2.64631 2.95224 2.70341 2.06494 2.63130 2.06168 1.55201 1.99045 1.89553 1.84473 1.88079 1.93517 1.91646 2.08555 2.14538 2.05167 2.05698 1.94154 2.28463 2.18637 2.08544 2.01135 1.99102 2.14528 2.14661 1.88080 1.87038 1.92747 1.88448 1.97038 1.92679 1.96112 2.16759 2.15447 2.09857 2.20553 1.97908 3.13541 0.00066 -3.14117 -0.00004 1.98115 -1.19620 -2.20458 0.90126 -0.14908 2.95677 1.60635 -1.52663 -0.49936 2.65085 -2.59716 0.55304 -0.00989 3.12326 -3.11442 0.01874 -0.00114 -3.11805 -3.13472 0.03155 2.16384 0.05700 -2.05408 -0.98583 -3.09267 1.07943 0.00112 -3.13622 3.11802 -0.01933 3.14051 -0.00058 -0.00529 3.13680 0.00000 0.00002 0.00000 0.00011 -0.00012 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00006 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00005 0.00010 -0.00009 0.00005 -0.00035 0.00004 -0.00031 0.00007 -0.00037 0.00002 0.00012 0.00009 0.00012 0.00008 0.00014 0.00011 0.00017 0.00011 -0.00023 -0.00029 -0.00023 -0.00002 -0.00017 0.00004 0.00005 0.00005 0.00010 0.00008 0.00008 0.00013 0.00027 0.00016 0.00006 -0.00005 -0.00004 -0.00019 0.00006 -0.00008 0.00001 0.00009 0.00003 0.00019 -0.00014 -0.00009 0.00003 0.00002 -0.00003 -0.00005 0.00003 0.00000 -0.00003 0.00000 -0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00007 -0.00005 -0.00003 0.00006 -0.00007 -0.00002 0.00010 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00002 -0.00009 -0.00026 0.00010 0.00012 0.00009 -0.00001 -0.00003 0.00004 -0.00008 0.00006 0.00002 0.00002 0.00019 -0.00012 0.00008 0.00038 -0.00009 0.00044 -0.00004 0.00035 -0.00012 -0.00093 -0.00071 -0.00101 -0.00079 -0.00092 -0.00070 -0.00031 -0.00052 0.00019 -0.00002 -0.00041 -0.00008 -0.00021 0.00012 -0.00088 -0.00081 -0.00109 -0.00109 -0.00102 -0.00130 0.00048 0.00024 0.00014 -0.00009 -0.00011 -0.00032 0.00012 -0.00009 -0.00002 0.00009 0.00001 0.00018 -0.00016 -0.00010 0.00002 0.00001 -0.00003 -0.00005 0.00003 0.00000 -0.00004 -0.00001 -0.00011 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00001 -0.00003 0.00001 0.00001 -0.00011 -0.00008 -0.00003 0.00011 -0.00008 -0.00004 0.00012 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00008 -0.00024 0.00005 0.00012 0.00013 0.00001 -0.00003 0.00003 -0.00007 0.00008 0.00000 0.00007 0.00029 -0.00020 0.00013 0.00004 -0.00005 0.00012 0.00003 -0.00001 -0.00011 -0.00081 -0.00062 -0.00089 -0.00071 -0.00078 -0.00059 -0.00013 -0.00040 -0.00004 -0.00031 -0.00064 -0.00010 -0.00038 0.00016 -0.00084 -0.00076 -0.00100 -0.00101 -0.00093 -0.00117 0.00075 0.00041 0.00020 -0.00014 -0.00015 -0.00051 0.00018 -0.00017 3.61962 3.44009 3.39015 2.67765 2.63349 2.67194 2.38554 2.36087 2.96419 2.86503 2.08536 2.08118 2.75954 2.64630 2.95213 2.70339 2.06493 2.63129 2.06168 1.55201 1.99054 1.89554 1.84469 1.88080 1.93518 1.91636 2.08547 2.14534 2.05178 2.05690 1.94151 2.28475 2.18635 2.08544 2.01136 1.99105 2.14525 2.14660 1.88080 1.87030 1.92723 1.88453 1.97050 1.92692 1.96112 2.16755 2.15450 2.09849 2.20561 1.97908 3.13548 0.00095 -3.14137 0.00009 1.98119 -1.19625 -2.20446 0.90129 -0.14909 2.95666 1.60554 -1.52725 -0.50025 2.65014 -2.59794 0.55245 -0.01003 3.12286 -3.11445 0.01843 -0.00178 -3.11815 -3.13511 0.03171 2.16301 0.05625 -2.05508 -0.98684 -3.09360 1.07826 0.00187 -3.13582 3.11822 -0.01947 3.14036 -0.00109 -0.00511 3.13663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000021 0.003223 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.647254e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 5 6 7 8 8 8 8 9 10 11 12 12 14 14 15 10 15 13 13 13 9 11 9 11 16 17 10 12 13 14 18 15 19 1.9154 1.8204 1.794 1.4169 1.3937 1.414 1.2624 1.2493 1.5686 1.5161 1.1035 1.1013 1.4603 1.4004 1.5623 1.4306 1.0927 1.3924 1.091 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 9 9 9 11 11 16 6 6 8 2 2 9 7 7 8 10 10 14 3 3 3 4 4 5 12 12 15 1 1 2 2 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 11 16 17 16 17 17 8 10 10 9 12 12 8 13 13 14 18 18 4 5 11 5 11 11 15 19 19 2 14 14 88.9239 114.0442 108.6057 105.6951 107.7611 110.8769 109.8052 119.4931 122.9209 117.5523 117.8564 111.2423 130.8998 125.2698 119.4867 115.2417 114.0769 122.9155 122.9917 107.7618 107.1649 110.4359 107.9728 112.8942 110.3969 112.3637 124.1936 123.4422 120.2391 126.3677 113.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 15 15 10 10 11 11 16 16 17 17 9 9 16 16 17 17 6 6 8 8 2 2 9 9 7 7 7 8 8 8 10 10 18 18 12 12 19 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 10 10 15 15 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 9 12 1 14 6 10 6 10 6 10 7 13 7 13 7 13 2 12 2 12 14 18 14 18 3 4 5 3 4 5 15 19 15 19 1 2 1 179.6458 0.0379 -179.9756 -0.0023 113.5113 -68.5371 -126.3132 51.6384 -8.5414 169.4102 92.037 -87.4695 -28.6111 151.8824 -148.8064 31.6871 -0.5669 178.9496 -178.4428 1.0737 -0.0651 -178.6512 -179.6065 1.8075 123.9791 3.2661 -117.6901 -56.4838 -177.1968 61.847 0.0643 -179.6924 178.6491 -1.1075 179.938 -0.0334 -0.3032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.04860959999985 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H 1S|2S|19 H 1S|2S 1.21527 0.80868 1.00342 1.31947 1.33933 0.21469 0.45609 0.48323 0.01034 0.01562 0.01662 0.74107 1.22730 0.97834 1.00608 1.10220 0.83377 1.79372 1.80208 1.80096 0.21080 0.20909 0.20951 0.64927 0.76257 0.74505 0.33860 0.56030 0.56700 1.13096 0.86128 1.02973 0.89473 1.17743 1.41326 1.35435 0.32720 0.49129 0.44672 1.13096 0.86125 1.03172 0.88753 1.39136 1.41888 1.13557 0.47627 0.48719 0.29152 1.13096 0.86128 1.03001 0.89394 1.37896 1.15713 1.40933 0.46199 0.30918 0.48680 1.13247 0.85917 0.97745 0.84374 1.28494 1.06106 1.05295 0.41329 0.27402 0.25458 1.13249 0.85913 0.98142 0.84576 1.06632 1.11277 1.21394 0.34282 0.26858 0.28545 1.17417 0.81410 0.72521 0.70399 0.90263 0.93799 0.88580 0.18645 0.19581 0.08941 1.17451 0.81385 0.79304 0.25649 0.88374 0.80962 0.82345 -0.06507 0.08944 0.09045 1.17427 0.81388 0.74235 0.67877 0.87527 0.87312 0.91133 0.04902 0.06548 0.15457 1.17453 0.81387 0.79800 0.34514 0.76608 0.82819 0.90822 0.12643 0.07732 0.05154 1.17436 0.81398 0.75442 0.55331 0.89527 0.89617 0.83473 0.08548 0.16774 0.09933 1.17464 0.81377 0.82684 0.26115 0.79658 0.84333 0.73740 0.07997 0.09034 0.08591 1.17435 0.81413 0.75633 0.44804 0.88186 0.87288 0.88014 0.02555 0.02923 0.17562 1.17439 0.81405 0.74580 0.76862 0.82997 0.90208 0.86565 0.03877 0.17330 0.23145 0.49635 0.22417 0.49414 0.21861 0.50912 0.19065 0.51143 0.21456 -2.1774 2.6623 -0.0404 3.4396 -97.8083 -101.2127 -106.5147 1.1622 8.3176 5.7483 4.0369 0.6326 -4.6695 1.1622 8.3176 5.7483 184.0163 43.7119 14.2617 71.0916 11.7563 0.6490 70.6683 25.9485 9.9871 8.9133 -4712.2352 -664.5387 -822.2672 -236.5575 2.3581 -335.8592 39.9568 -85.7268 52.3947 -899.0226 -931.8298 -241.7694 16.7709 -15.3342 -119.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.04860959999985 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.216887 0.000000 9.476001 6.695353 0.000000 8.994753 6.721636 2.270364 0.000000 7.938359 5.226830 2.278013 2.271076 0.000000 6.247131 3.046996 4.315543 5.208611 3.343328 0.000000 7.198563 5.259792 3.420288 2.727288 3.377502 4.474532 0.000000 6.983685 4.268394 2.990251 3.822825 3.036556 2.450259 2.459043 0.000000 5.788189 2.816108 4.062884 4.652984 3.225354 1.262361 3.386933 1.568598 0.000000 4.415555 1.820368 5.215307 5.296630 4.126651 2.393701 3.552578 2.590773 1.460309 0.000000 7.352732 4.932493 2.448237 2.465157 2.445356 3.496004 1.249314 1.516135 2.587880 3.235960 0.000000 4.201263 2.668704 5.722271 5.442720 4.827638 3.724194 3.195383 3.120571 2.602187 1.400369 3.389881 0.000000 8.364671 5.783866 1.416859 1.393666 1.413983 3.915748 2.433684 2.599890 3.439579 4.323910 1.562258 4.719088 0.000000 2.961541 2.672232 7.087497 6.604646 5.976053 4.748828 4.417140 4.533912 3.801556 2.375326 4.748936 1.430582 6.000811 0.000000 1.915436 1.793987 7.619852 7.263875 6.235620 4.578070 5.387630 5.075916 3.951165 2.531693 5.474713 2.345472 6.552139 1.392422 0.000000 6.966862 4.531358 3.775749 4.548654 4.094630 3.181931 2.624684 1.103505 2.186951 2.798093 2.130052 2.972365 3.473606 4.359211 5.073551 0.000000 7.866261 4.955389 2.551506 4.023444 3.067332 2.493493 3.288125 1.101316 2.146636 3.458437 2.168323 4.171659 2.685269 5.562572 5.984892 1.803931 0.000000 5.157359 3.724809 5.328516 4.979887 4.796300 4.200575 2.433988 2.889466 2.956332 2.195018 2.904627 1.092718 4.372010 2.223286 3.374591 2.548082 3.980405 0.000000 3.192635 3.722879 7.792489 7.125831 6.779785 5.796458 4.815491 5.320539 4.783441 3.405107 5.376953 2.234075 6.674858 1.090994 2.191683 5.024063 6.387521 2.638810 0.000000 1.0686157 0.1450363 0.1386523 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= 163 163 163 163 163 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5151 NPrTT= 26189 LenC2= 4634 LenP2D= 15506. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.61D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 162 162 162 162 162 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1167.31781386871 -1167.14110130039 0.176712568315 -1167.59538009382 -0.454278793428 -1167.61472525009 -0.019345156267 -1167.67613104987 -0.061405799788 -1167.68304121209 -0.006910162215 -1167.68397094144 -0.000929729354 -1167.68407846112 -0.000107519673 -1167.68408957314 -0.000011112025 -1167.68409015437 -0.000000581224 -1167.68409018306 -0.000000028694 -1167.68409020291 -0.000000019854 -1167.68409020345 -0.000000000536 -1167.68409020355 -0.000000000097 -1167.68409020354 0.000000000003 -1167.68409020 15 1.155962100471e+03 -4.940851089074e+03 1.522964215570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874397. IVT= 104259 IEndB= 104259 NGot= 402653184 MDV= 304149520 LenX= 304149520 LenY= 304121190 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.56668735e-01 1.04743169e+00 -1.59090732e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 -0.015914468 -0.008455635 -0.003760598 -0.015052924 -0.049048741 0.030434999 0.056267235 0.013220936 0.045329523 0.007163172 0.014323627 -0.065712362 -0.043579750 -0.056148511 0.019504783 0.004786388 -0.055772746 0.060880014 -0.015293169 0.056734558 -0.055195966 0.012518941 0.018781965 0.019270029 -0.005597581 0.041930155 -0.046696857 0.019199510 0.008282447 0.005166478 0.019112574 -0.047025151 0.043745034 -0.007906529 0.017085821 -0.019032565 -0.016785280 0.024314826 -0.000735098 0.010731159 0.021679401 -0.010045597 -0.001924937 0.006105455 -0.005965608 0.000090314 -0.004812749 -0.007384135 -0.006518412 -0.004739752 -0.006832548 0.001999402 0.002069171 0.000289130 -0.003295646 0.001474922 -0.003258657 0.065712362 0.028103327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.71771043636 -1167.71778625655 -0.000075820194 -1167.71778475233 0.000001504220 -1167.71778673092 -0.000001978593 -1167.71778687376 -0.000000142835 -1167.71778694820 -0.000000074443 -1167.71778695241 -0.000000004205 -1167.71778695290 -0.000000000492 -1167.71778695297 -0.000000000076 -1167.71778695298 -0.000000000002 -1167.71778695 10 1.154537104866e+03 -4.864855716831e+03 1.486003871508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874397. IVT= 104259 IEndB= 104259 NGot= 402653184 MDV= 304149520 LenX= 304149520 LenY= 304121190 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.159668 -24.330462 -24.330408 -24.329360 -18.827223 -18.789735 -10.175920 -10.059784 -10.034707 -10.013767 -9.976297 -9.959296 -9.958648 -9.954055 -7.760443 -5.782554 -5.777649 -5.771772 -1.217035 -1.141460 -1.138026 -1.024864 -0.986864 -0.855993 -0.794298 -0.761967 -0.717812 -0.708904 -0.680296 -0.603701 -0.583284 -0.543671 -0.542361 -0.532113 -0.517079 -0.503916 -0.471463 -0.445593 -0.434267 -0.426953 -0.412907 -0.412064 -0.402206 -0.396792 -0.394313 -0.392270 -0.385590 -0.380967 -0.372757 -0.371184 -0.368218 -0.358231 -0.346404 -0.307209 -0.289851 -0.270722 -0.266554 -0.242154 -0.241503 -0.148839 -0.128714 -0.080523 -0.053744 -0.039448 0.001630 0.013720 0.020879 0.024571 0.038821 0.041347 0.044614 0.052436 0.078911 0.099698 0.105213 0.125071 0.133614 0.144015 0.160599 0.170587 0.188876 0.203479 0.231401 0.240141 0.248405 0.258301 0.272827 0.283634 0.291613 0.309422 0.317401 0.324495 0.337926 0.348423 0.349836 0.363899 0.369054 0.378796 0.389934 0.402128 0.412748 0.422190 0.434742 0.441189 0.445151 0.447667 0.466574 0.475881 0.491325 0.496003 0.554229 0.562939 0.594575 0.602931 0.625327 0.642840 0.688873 0.702498 0.723543 0.746542 0.758095 0.779325 0.783643 0.797374 0.832879 0.847011 0.863754 0.888564 0.905084 0.911154 0.934003 0.953406 0.962342 0.989525 1.016867 1.062709 1.089579 1.112866 1.138279 1.153347 1.180658 1.264844 1.343804 1.601773 1.656836 1.763464 1.861735 2.127866 5.055498 5.086877 5.196963 7.348650 7.823593 22.220599 22.325473 22.398918 22.444523 22.519860 22.581220 22.617393 22.697936 41.463634 41.511902 52.876081 52.919610 53.018906 191.692298 121.095862 37.166892 37.166297 37.166903 29.116532 29.116828 15.964258 15.955469 15.956725 15.956945 15.953281 15.953796 15.954429 15.955057 18.393143 17.454987 17.461147 17.471570 3.295160 3.865523 3.872974 2.684714 2.623256 1.577649 0.878054 1.675655 2.033119 1.921463 2.077549 1.979671 2.132387 2.626410 2.710884 1.613314 1.710526 1.427647 1.420289 1.752361 1.794447 1.930674 3.060206 3.054762 1.585627 1.912594 1.401876 2.376574 3.078977 2.798655 2.009802 2.337723 3.359523 1.714090 1.981159 0.996703 0.835351 2.503158 1.678503 1.649892 2.069532 2.186887 2.028109 1.666672 1.787836 2.005283 1.798269 3.339079 1.907805 3.686061 0.367927 0.253566 2.921788 0.999751 1.762947 1.679411 1.292344 1.582426 1.853920 1.466715 1.783231 1.587222 1.632776 1.625314 1.161848 1.351705 1.971495 1.834886 1.769531 1.410169 1.742777 1.999214 1.887011 1.530563 1.493340 1.507416 1.539896 1.694062 1.796010 1.836088 2.247396 2.400585 1.601456 1.459951 2.797677 1.393152 2.157411 2.448034 2.313194 2.161820 2.796405 2.282992 2.749729 2.570931 2.384041 2.382291 2.644948 2.296902 2.640295 2.684513 2.749615 2.728122 2.728114 2.860214 2.508704 2.963609 2.713859 2.880480 2.821038 2.984049 3.057935 3.079321 3.288661 3.143994 3.012633 3.206777 3.087788 3.111666 3.310159 3.402681 3.163111 3.189491 2.827230 2.761539 2.882578 5.107379 5.162709 6.282667 6.393183 6.451699 13.833493 13.883344 13.867114 25.459477 7.759216 57.407125 57.396500 57.401244 57.396286 57.403473 57.392148 57.391179 57.386635 105.845162 105.843700 135.442268 135.435767 135.433800 495.319370 1.154537104866D+03 PT1852S 2018-02-13T16:18:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S F F F O O C C C C C C C C H H H H 0.117254 0.462303 -0.126954 -0.112251 -0.119574 -0.153665 -0.108692 -0.615574 0.330485 -0.338061 0.110684 -0.274796 0.290062 -0.058126 -0.544069 0.279484 0.287250 0.300230 0.274009 0.00000 -18.78974 -10.17592 -10.05978 -10.03471 -10.01377 -9.97630 -9.95930 -9.95865 -9.95406 -7.76044 -5.78255 -5.77765 -5.77177 -1.21703 -1.14146 -1.13803 -1.02486 -0.98686 -0.85599 -0.79430 -0.76197 -0.71781 -0.70890 -0.68030 -0.60370 -0.58328 -0.54367 -0.54236 -0.53211 -0.51708 -0.50392 -0.47146 -0.44559 -0.43427 -0.42695 -0.41291 -0.41206 -0.40221 -0.39679 -0.39431 -0.39227 -0.38559 -0.38097 -0.37276 -0.37118 -0.36822 -0.35823 -0.34640 -0.30721 -0.28985 -0.27072 -0.26655 -0.24215 -0.24150 -0.14884 -0.12871 -0.08052 -0.05374 -0.03945 0.00163 0.01372 0.02088 0.02457 0.03882 0.04135 0.04461 0.05244 0.07891 0.09970 0.10521 0.12507 0.13361 0.14401 0.16060 0.17059 0.18888 0.20348 0.23140 0.24014 0.24840 0.25830 0.27283 0.28363 0.29161 0.30942 0.31740 0.32450 0.33793 0.34842 0.34984 0.36390 0.36905 0.37880 0.38993 0.40213 0.41275 0.42219 0.43474 0.44119 0.44515 0.44767 0.46657 0.47588 0.49133 0.49600 0.55423 0.56294 0.59457 0.60293 0.62533 0.64284 0.68887 0.70250 0.72354 0.74654 0.75810 0.77932 0.78364 0.79737 0.83288 0.84701 0.86375 0.88856 0.90508 0.91115 0.93400 0.95341 0.96234 0.98953 1.01687 1.06271 1.08958 1.11287 1.13828 1.15335 1.18066 1.26484 1.34380 1.60177 1.65684 1.76346 1.86174 2.12787 5.05550 5.08688 5.19696 7.34865 7.82359 22.22060 22.32547 22.39892 22.44452 22.51986 22.58122 22.61739 22.69794 41.46363 41.51190 52.87608 52.91961 53.01891 191.69230 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.15967 -24.33046 -24.33041 -24.32936 -18.82722 -18.78974 -10.17592 -10.05978 -10.03471 -10.01377 -9.97630 -9.95930 -9.95865 -9.95406 -7.76044 -5.78255 -5.77765 -5.77177 -1.21703 -1.14146 -1.13803 -1.02486 -0.98686 -0.85599 -0.79430 -0.76197 -0.71781 -0.70890 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0.01208 -0.14169 0.06458 -0.04577 0.04941 -0.05163 -0.13036 0.00966 -0.02175 -0.01477 -0.13029 -0.03621 0.00451 0.01862 0.00629 -0.07302 -0.10895 0.02309 0.02477 -0.00834 0.05528 -0.00055 0.00482 0.00439 0.00094 -0.01431 -0.02161 0.00380 -0.00266 -0.02132 -0.00312 0.05549 -0.00181 0.00220 -0.06264 0.01765 0.00624 -0.00183 -0.00598 -0.07975 -0.00828 0.01887 -0.05948 0.03626 0.07962 -0.01471 -0.06047 0.00133 -0.01580 0.03546 -0.10917 0.06257 -0.01012 0.00416 -0.03746 -0.02772 0.05649 -0.00408 -0.05426 0.11396 0.02747 0.04750 0.03646 -0.12440 0.04117 -0.01764 0.06304 -0.06431 -0.04011 0.02691 -0.01332 -0.01711 0.01503 -0.03668 0.03804 0.03733 0.02567 -0.02890 -0.00605 0.02318 -0.00814 -0.04184 -0.05080 -0.06525 -0.01554 -0.00424 0.02867 0.04379 0.02387 -0.04544 -0.01498 -0.01530 -0.10435 0.03459 0.14070 0.10749 -0.07216 0.12442 0.14296 -0.22607 -0.17924 -0.23430 -0.27240 0.15422 -0.17596 -0.03083 -0.05986 0.28564 -0.91704 0.72436 0.86679 -0.03992 0.06038 0.01807 0.02033 -0.00364 -0.00035 0.00123 -0.02409 0.02153 0.06601 0.01476 -0.01720 0.01573 -0.00007 0.00612 -0.00103 -0.00012 0.01676 -0.00090 0.00060 0.00070 0.00085 -0.00004 -0.00144 -0.00032 -0.00001 0.00006 0.00002 -0.00025 -0.00024 0.00004 0.00026 0.00170 0.00208 -0.00100 -0.00012 0.00148 0.00026 -0.00402 -0.00057 0.00157 -0.00002 -0.00012 -0.00062 0.00129 0.00028 0.01501 -0.01043 -0.01511 -0.00388 0.00320 -0.00998 0.01132 -0.01483 -0.00248 -0.01342 0.00211 -0.05869 0.00214 0.01458 0.03654 -0.06153 -0.12062 0.00018 -0.02104 -0.01122 -0.05428 -0.03679 0.00085 0.04201 0.01903 -0.04944 -0.07580 -0.00101 0.01457 -0.01242 0.06733 -0.00276 0.02032 0.00594 -0.00045 -0.01350 -0.01626 0.01137 -0.01305 -0.10190 -0.01193 0.06068 -0.00678 -0.00082 -0.23725 0.08681 -0.15729 -0.00015 -0.02286 -0.13603 -0.16452 -0.11406 -0.38784 0.14810 0.51625 0.05879 -0.59748 -0.08280 -0.21174 0.38231 -0.94111 0.49338 0.34298 0.07516 -0.01772 -0.77954 0.72188 -0.10309 -0.50797 1.43246 0.42875 0.55896 1.02603 -2.47620 -0.31319 0.01454 1.00221 -0.95792 -0.39294 0.41670 0.01387 0.36188 -0.06002 -0.13553 0.20293 1.09777 -0.66348 -0.27567 -0.85794 0.72459 1.00904 -2.60918 -0.76334 -1.21267 0.11710 0.04049 0.17624 0.80064 -0.13915 -0.25488 0.60199 0.59164 -0.14712 0.26686 0.37421 -0.46580 0.01559 -0.87524 -0.71217 1.09766 1.01047 0.32993 0.71566 -1.01607 0.06343 0.14142 0.16496 -1.12641 2.97790 -1.91676 -3.08224 0.33078 -0.16438 -0.06152 -0.10839 0.03954 0.00342 -0.15308 0.09578 0.05156 -0.67864 -0.05644 0.07801 -0.05137 -0.00865 0.01646 0.01275 0.05388 -0.09363 0.01718 0.01473 -0.00353 -0.00470 -0.00458 0.06840 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21697 0.80071 0.96143 1.33744 1.35118 0.19165 0.48162 0.50394 0.00874 0.01622 0.01596 0.74112 1.22722 0.97941 1.00558 1.10880 0.85285 1.79180 1.80063 1.80128 0.21135 0.20966 0.20979 0.62041 0.73847 0.74331 0.33819 0.58674 0.62378 1.13104 0.86122 1.03247 0.91187 1.24147 1.39656 1.26652 0.40092 0.49386 0.42116 1.13104 0.86120 1.03518 0.90420 1.35545 1.41241 1.14056 0.45848 0.49104 0.33719 1.13105 0.86122 1.03341 0.91302 1.38494 1.11805 1.39976 0.48416 0.32718 0.49242 1.13258 0.85909 0.98181 0.86772 1.28193 1.05360 1.01784 0.42546 0.27524 0.29004 1.13259 0.85906 0.98524 0.86649 1.15275 1.03961 1.15873 0.37108 0.30974 0.27105 1.17422 0.81411 0.72676 0.71398 0.90085 0.92378 0.88428 0.19062 0.18893 0.10216 1.17461 0.81388 0.78988 0.31835 0.87495 0.80909 0.78300 -0.06548 0.07070 0.11466 1.17440 0.81391 0.73938 0.69931 0.85057 0.84950 0.89068 0.01895 0.09444 0.16044 1.17464 0.81390 0.80012 0.35204 0.80150 0.76456 0.89093 0.09159 0.10727 0.04260 1.17441 0.81401 0.75802 0.56197 0.90588 0.88111 0.81696 0.06927 0.14882 0.11156 1.17491 0.81372 0.82154 0.33355 0.81336 0.77433 0.69095 0.08407 0.08128 0.07881 1.17438 0.81415 0.75736 0.46471 0.88631 0.86870 0.86478 0.00043 0.04647 0.17179 1.17456 0.81402 0.74736 0.78845 0.79588 0.87989 0.84208 0.04941 0.17896 0.24620 0.50256 0.21802 0.50118 0.20469 0.50512 0.19578 0.50729 0.21996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S F F F O O C C C C C C C C H H H H 0.114142 0.409606 -0.157094 -0.126738 -0.145209 -0.185307 -0.146349 -0.619701 0.316364 -0.291572 0.160862 -0.242002 0.333488 -0.049077 -0.516809 0.279418 0.294127 0.299100 0.272751 0.00000 -1.11032717e+00 1.18501922e+00 -5.69536204e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8222 3.0120 -0.1448 4.1301 -98.6887 -101.0396 -106.9871 0.7694 6.8624 5.2704 3.5497 1.1989 -4.7486 0.7694 6.8624 5.2704 174.1560 44.4696 9.5304 74.1339 10.2706 -5.5069 72.7917 21.2162 2.8433 11.3475 -5493.4679 -599.5908 -712.7381 -213.1565 43.4117 -292.7341 84.1825 -43.7488 100.3717 -1031.2101 -1071.7811 -222.5213 17.7630 -5.1592 -109.6481 0 -1167.717787 7.459E-9 4.408E-5 2.639147,0.8913494,-3.5304965,0.5720333,5.1020037,3.9184214 C01 [X(C8H4Br1F3O2S1)] -1.1103272 1.1850192 -0.0569536 @ -0.000000880 -0.000008269 -0.000009079 -0.000017686 -0.000011978 0.000001016 0.000066990 0.000027062 0.000085479 -0.000038694 -0.000003922 0.000122677 0.000028334 0.000063973 0.000008667 -0.000010010 0.000006271 0.000011708 -0.000007120 0.000005455 -0.000020016 -0.000021507 -0.000018465 -0.000021292 0.000013107 -0.000018570 -0.000016535 0.000028463 0.000012752 -0.000028339 0.000043376 0.000006281 0.000070574 -0.000035565 0.000027499 0.000031689 -0.000067584 -0.000096999 -0.000210346 0.000019240 -0.000023972 -0.000037829 -0.000004079 0.000016189 0.000010231 0.000003485 0.000009297 0.000008030 -0.000006588 0.000004854 0.000005490 -0.000004882 -0.000000661 0.000000591 0.000011600 0.000003204 -0.000012715 297.04860959999985 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000255125 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H4BrF3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.04860959999985 0 1 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7703.inp" -scrdir="/scratch/" chk=000255125-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 000255125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 32 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000205 0.000056 0.071270 0.019486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.829962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.5969167246 167 383 167 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.04860959999985 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.216887 0.000000 9.476001 6.695354 0.000000 8.994753 6.721637 2.270364 0.000000 7.938359 5.226830 2.278013 2.271077 0.000000 6.247131 3.046997 4.315543 5.208612 3.343328 0.000000 7.198563 5.259793 3.420288 2.727289 3.377502 4.474532 0.000000 6.983685 4.268394 2.990252 3.822826 3.036556 2.450259 2.459043 0.000000 5.788189 2.816109 4.062885 4.652984 3.225354 1.262361 3.386934 1.568598 0.000000 4.415555 1.820368 5.215308 5.296630 4.126651 2.393701 3.552578 2.590774 1.460309 0.000000 7.352731 4.932493 2.448237 2.465158 2.445355 3.496003 1.249315 1.516134 2.587879 3.235959 0.000000 4.201262 2.668704 5.722272 5.442721 4.827638 3.724194 3.195384 3.120571 2.602188 1.400369 3.389881 0.000000 8.364671 5.783866 1.416859 1.393666 1.413983 3.915748 2.433684 2.599891 3.439579 4.323910 1.562257 4.719089 0.000000 2.961540 2.672232 7.087497 6.604646 5.976053 4.748828 4.417140 4.533913 3.801556 2.375326 4.748936 1.430582 6.000811 0.000000 1.915435 1.793987 7.619853 7.263876 6.235620 4.578071 5.387630 5.075916 3.951165 2.531693 5.474713 2.345471 6.552139 1.392422 0.000000 6.966861 4.531358 3.775749 4.548654 4.094629 3.181931 2.624684 1.103505 2.186951 2.798093 2.130051 2.972365 3.473606 4.359210 5.073551 0.000000 7.866261 4.955389 2.551507 4.023445 3.067332 2.493493 3.288126 1.101316 2.146637 3.458437 2.168323 4.171660 2.685269 5.562572 5.984893 1.803932 0.000000 5.157358 3.724810 5.328517 4.979888 4.796301 4.200575 2.433989 2.889466 2.956332 2.195018 2.904627 1.092718 4.372011 2.223286 3.374591 2.548082 3.980405 0.000000 3.192634 3.722879 7.792490 7.125831 6.779785 5.796458 4.815492 5.320540 4.783442 3.405107 5.376954 2.234076 6.674858 1.090994 2.191682 5.024063 6.387522 2.638810 0.000000 C8H4BrF3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.04860959999985 AuxInfo=1/0/N:12,14,8,9,10,11,15,13,1,3,4,5,6,7,2/E:(10,11,12)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,13.1,14.1/rA:19BrSFFFO1O1CC3C3C3C3CC3C3HHHH/rB:;;;;;;;s6s8;s2s9;s7s8;s10;s3s4s5s11;s12;s1s2s14;s8;s8;s12;s14;/rC:;;;;;;;;;;;;;;;;;;; 1.0686156 0.1450363 0.1386523 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= 5151 NPrTT= 26189 LenC2= 4634 LenP2D= 15506. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.61D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 161 162 162 162 162 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1167.33133663611 -1166.58749640943 0.743840226681 -1167.02146340413 -0.433966994700 -1165.71430134644 1.307162057695 -1167.65041414504 -1.936112798602 -1167.68901475582 -0.038600610780 -1167.71164723177 -0.022632475951 -1167.71718394112 -0.005536709348 -1167.71765047132 -0.000466530200 -1167.71775638996 -0.000105918646 -1167.71777236178 -0.000015971814 -1167.71777464546 -0.000002283680 -1167.71777492120 -0.000000275739 -1167.71777495481 -0.000000033617 -1167.71777495710 -0.000000002284 -1167.71777495727 -0.000000000177 -1167.71777495728 -0.000000000003 -1167.71777495729 -0.000000000010 -1167.71777496 18 1.154536980017e+03 -4.864855321919e+03 1.486003650220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874665. IVT= 104527 IEndB= 104527 NGot= 939524096 MDV= 841020164 LenX= 841020164 LenY= 840991834 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523735 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100776222. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.06D-14 1.67D-09 XBig12= 5.38D+02 1.31D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 1.58D+02 2.65D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 1.23D+00 3.23D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 3.34D-03 9.85D-03. 57 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 9.95D-07 1.57D-04. 17 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 8.22D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 1.88D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 305 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.038 11.411 121.741 -20.181 10.867 71.037 368.002 52.588 343.688 -47.456 47.665 122.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT863.700S 2018-02-13T16:22:08.000+01:00 -88.15968 -24.33046 -24.33041 -24.32936 -18.82722 -18.78973 -10.17592 -10.05978 -10.03470 -10.01377 -9.97631 -9.95929 -9.95866 -9.95406 -7.76045 -5.78256 -5.77766 -5.77178 -1.21703 -1.14146 -1.13802 -1.02486 -0.98686 -0.85600 -0.79430 -0.76197 -0.71782 -0.70890 -0.68030 -0.60370 -0.58328 -0.54367 -0.54236 -0.53212 -0.51708 -0.50392 -0.47146 -0.44559 -0.43427 -0.42695 -0.41290 -0.41206 -0.40221 -0.39679 -0.39432 -0.39227 -0.38559 -0.38097 -0.37276 -0.37118 -0.36822 -0.35823 -0.34641 -0.30721 -0.28985 -0.27072 -0.26656 -0.24216 -0.24150 -0.14884 -0.12872 -0.08053 -0.05375 -0.03945 0.00163 0.01372 0.02087 0.02457 0.03882 0.04135 0.04461 0.05242 0.07892 0.09970 0.10520 0.12507 0.13361 0.14402 0.16059 0.17057 0.18889 0.20347 0.23137 0.24011 0.24838 0.25829 0.27279 0.28362 0.29163 0.30942 0.31740 0.32450 0.33791 0.34840 0.34983 0.36391 0.36902 0.37878 0.38995 0.40212 0.41272 0.42221 0.43474 0.44116 0.44514 0.44769 0.46657 0.47589 0.49133 0.49601 0.55422 0.56294 0.59460 0.60295 0.62535 0.64282 0.68888 0.70252 0.72355 0.74655 0.75812 0.77934 0.78365 0.79739 0.83287 0.84702 0.86375 0.88855 0.90509 0.91115 0.93401 0.95341 0.96234 0.98952 1.01682 1.06267 1.08958 1.11286 1.13829 1.15333 1.18064 1.26483 1.34380 1.60178 1.65683 1.76345 1.86174 2.12786 5.05549 5.08687 5.19697 7.34864 7.82358 22.22060 22.32547 22.39891 22.44452 22.51985 22.58122 22.61739 22.69793 41.46363 41.51190 52.87608 52.91961 53.01891 191.69229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S F F F O O C C C C C C C C H H H H 0.114119 0.409686 -0.157112 -0.126731 -0.145219 -0.185326 -0.146338 -0.619699 0.316403 -0.291587 0.160810 -0.242009 0.333503 -0.049089 -0.516786 0.279404 0.294122 0.299067 0.272783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br S F F F O O C C C C C C C C 0.114119 0.409686 -0.157112 -0.126731 -0.145219 -0.185326 -0.146338 -0.046174 0.316403 -0.291587 0.160810 0.057058 0.333503 0.223693 -0.516786 0.00000 -9.78243900e-01 -6.89483003e-01 -1.09908828e+00 2.06038164e+02 1.14105552e+01 1.21741438e+02 -2.01809459e+01 1.08666525e+01 7.10366790e+01 -6.5076 -1.7455 -0.0007 -0.0006 0.0010 4.8100 12.7761 24.6127 50.8451 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 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