Gaussian 09 GINC-KIMIK2023 CBGUSER 000290034 EM64L-G09RevD.01 12-Apr-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 416.0429999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15358.inp" -scrdir="/scratch/" chk=000290034.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 000290034 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 79 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 7 10 11 10 22 23 11 24 25 10 12 14 11 13 15 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 1.9121 1.9104 1.7995 1.8053 1.2112 1.2159 1.5084 1.1139 1.1143 1.5053 1.1121 1.1087 1.4969 1.4015 1.4049 1.4928 1.4018 1.4043 1.3978 1.0986 1.3979 1.0922 1.3971 1.0951 1.3971 1.0937 1.3966 1.0914 1.3971 1.0916 1.3967 1.0912 1.397 1.0916 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 10 10 22 3 3 3 11 11 24 10 10 12 11 11 13 4 4 6 5 5 7 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 6 8 8 7 9 9 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 16 18 18 17 19 19 104.2205 107.2953 112.5436 107.2956 113.3765 110.5644 105.6304 107.4991 111.4768 107.6206 110.8618 113.9283 105.4692 122.3896 117.7407 119.8487 121.7776 118.1712 120.0373 120.7623 121.412 117.8231 120.2295 121.636 118.1268 120.2049 120.608 119.1861 120.0737 120.5396 119.379 120.3831 119.3458 120.2701 120.2397 119.6367 120.1223 119.0501 119.9523 120.9972 119.0945 120.0376 120.8677 118.8253 120.1463 121.0272 118.9089 120.1283 120.9615 119.1416 119.176 121.6823 119.1709 119.1963 121.6326 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 6 6 6 3 3 22 22 23 23 3 3 24 24 25 25 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 22 23 11 24 25 4 8 4 8 4 8 5 9 5 9 5 9 4 6 4 6 16 26 16 26 18 28 18 28 5 7 5 7 17 27 17 27 19 29 19 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 17 -88.7942 36.5997 152.3718 -64.4243 57.2643 172.4589 -94.3343 85.0873 140.773 -39.8054 22.3702 -158.2081 77.8308 -103.1627 -44.2407 134.7659 -163.016 15.9906 -155.2468 25.3356 23.0858 -156.3319 178.8231 -1.5507 0.5247 -179.8491 -179.267 0.3667 -0.8904 178.7433 -143.529 37.4791 35.1158 -143.876 179.5096 0.5197 0.8895 -178.1004 179.9691 -0.4509 -1.3616 178.2184 0.0905 -179.675 -179.5409 0.6936 0.1066 -179.7366 179.1083 -0.7349 0.627 -179.7705 -179.0033 0.5992 0.8201 -179.5856 -178.7578 0.8365 179.5977 -0.3562 -0.6393 179.4067 179.5081 -0.6537 -0.6501 179.1881 -179.956 -0.0021 0.4451 -179.601 -179.972 0.1898 0.4372 -179.4009 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|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-06 173 198 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 33 33 33 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= 11628 NPrTT= 57737 LenC2= 10189 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 7.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00412 0.00758 0.00797 0.01336 0.01673 0.01753 0.02031 0.02048 0.02073 0.02078 0.02086 0.02101 0.02117 0.02122 0.02124 0.02126 0.02127 0.02129 0.02130 0.02134 0.02154 0.02273 0.03430 0.03496 0.04312 0.06183 0.06901 0.07272 0.09237 0.11375 0.11785 0.13960 0.14973 0.15889 0.15937 0.15976 0.15996 0.16002 0.16004 0.16009 0.16107 0.17706 0.18102 0.20108 0.21938 0.22011 0.22221 0.22962 0.23034 0.23387 0.24022 0.24207 0.24725 0.24960 0.24999 0.25062 0.25125 0.25305 0.26360 0.26486 0.30765 0.31824 0.32127 0.32209 0.32359 0.32596 0.32840 0.33590 0.34161 0.34240 0.34390 0.34627 0.34630 0.34659 0.34682 0.34781 0.35535 0.41632 0.41713 0.41858 0.42130 0.45337 0.45421 0.45823 0.45909 0.46017 0.46080 0.46123 0.47056 0.58963 0.85781 0.97182 RFO step: Lambda=-3.73597993D-08. 1 2 0.00104714 0.00000053 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.70373 3.69719 3.61094 3.60651 2.39598 2.41051 2.88795 2.08127 2.08029 2.87206 2.07779 2.07944 2.83643 2.68726 2.68945 2.82594 2.68546 2.68828 2.66982 2.07168 2.66433 2.06773 2.65786 2.06901 2.65924 2.06861 2.66442 2.06637 2.66784 2.06600 2.67175 2.06652 2.67060 2.06623 1.77705 1.92576 1.88238 1.81343 2.01127 1.90067 1.92001 1.90567 1.89646 1.81752 1.92702 1.99714 1.91496 2.15501 2.05049 2.07729 2.14741 2.06007 2.07571 2.07409 2.10724 2.10179 2.06982 2.10635 2.10662 2.10193 2.12208 2.05915 2.10722 2.10870 2.06695 2.11326 2.06290 2.10702 2.11174 2.06562 2.10583 2.07987 2.09799 2.10532 2.07679 2.10430 2.10207 2.07172 2.10759 2.10388 2.07329 2.10655 2.10335 2.08103 2.07989 2.12226 2.08006 2.08153 2.12159 -1.64012 0.57056 2.60816 -1.12627 0.97651 3.01666 -1.54777 1.58116 2.59873 -0.55552 0.43208 -2.72217 1.59916 -1.51231 -0.48480 2.68692 -2.65532 0.51639 -2.97598 0.17851 0.13508 -2.99362 3.11321 -0.02088 0.00259 -3.13150 -3.12160 0.01713 -0.00913 3.12959 -3.00960 0.10124 0.13288 -3.03946 -3.13727 0.03159 0.00342 -3.11090 3.13169 -0.00832 -0.00905 3.13413 0.00482 -3.13335 3.13918 0.00101 0.00416 -3.13169 3.11912 -0.01673 0.00799 -3.13568 -3.13066 0.00886 0.00688 -3.13513 -3.13634 0.00484 3.13789 -0.00604 -0.00714 3.13211 3.13800 -0.00644 -0.00933 3.12942 3.13894 -0.00032 -0.00059 -3.13985 3.13971 0.00096 -0.00146 -3.14021 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00006 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00006 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00012 -0.00004 -0.00001 0.00005 -0.00002 0.00003 0.00000 0.00005 -0.00004 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00008 -0.00004 0.00013 0.00007 0.00001 -0.00009 0.00011 -0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00008 -0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00007 0.00010 0.00000 -0.00004 0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00021 -0.00020 -0.00026 0.00007 0.00009 0.00004 0.00046 0.00045 0.00052 0.00052 0.00057 0.00057 -0.00010 -0.00003 -0.00007 -0.00001 -0.00006 0.00000 -0.00041 -0.00040 -0.00028 -0.00027 0.00016 0.00004 0.00003 -0.00010 -0.00008 -0.00009 0.00005 0.00003 0.00019 0.00012 0.00019 0.00012 0.00011 0.00012 0.00011 0.00011 -0.00009 -0.00003 -0.00008 -0.00003 -0.00007 -0.00008 0.00005 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00008 -0.00003 -0.00006 -0.00002 0.00000 0.00003 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0.00005 0.00015 0.00012 0.00021 0.00013 0.00022 -0.00006 0.00008 0.00001 0.00014 0.00005 -0.00004 -0.00001 -0.00010 -0.00003 -0.00007 0.00003 0.00000 -0.00063 -0.00073 -0.00060 -0.00070 0.00011 0.00008 0.00008 0.00005 -0.00007 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00009 0.00006 -0.00005 -0.00007 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00004 -0.00003 -0.00003 -0.00010 -0.00010 -0.00006 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00002 0.00004 -0.00002 0.00004 0.00006 0.00004 0.00006 3.70376 3.69722 3.61101 3.60664 2.39600 2.41054 2.88794 2.08127 2.08027 2.87211 2.07777 2.07945 2.83651 2.68727 2.68946 2.82596 2.68551 2.68828 2.66981 2.07166 2.66433 2.06772 2.65788 2.06901 2.65924 2.06862 2.66445 2.06637 2.66786 2.06600 2.67175 2.06652 2.67061 2.06623 1.77688 1.92565 1.88232 1.81360 2.01132 1.90072 1.91993 1.90583 1.89635 1.81749 1.92699 1.99715 1.91497 2.15511 2.05043 2.07725 2.14744 2.06005 2.07569 2.07409 2.10716 2.10185 2.06982 2.10630 2.10666 2.10196 2.12205 2.05915 2.10722 2.10869 2.06696 2.11328 2.06292 2.10698 2.11174 2.06561 2.10583 2.07988 2.09799 2.10531 2.07679 2.10431 2.10206 2.07172 2.10757 2.10389 2.07330 2.10655 2.10334 2.08103 2.07991 2.12224 2.08007 2.08153 2.12158 -1.64096 0.56966 2.60723 -1.12575 0.97702 3.01709 -1.54776 1.58104 2.59887 -0.55552 0.43226 -2.72212 1.59921 -1.51216 -0.48468 2.68713 -2.65519 0.51661 -2.97604 0.17859 0.13508 -2.99348 3.11326 -0.02092 0.00258 -3.13160 -3.12163 0.01706 -0.00910 3.12959 -3.01024 0.10051 0.13228 -3.04016 -3.13717 0.03167 0.00350 -3.11085 3.13162 -0.00831 -0.00909 3.13417 0.00481 -3.13338 3.13926 0.00107 0.00411 -3.13176 3.11910 -0.01677 0.00795 -3.13568 -3.13066 0.00890 0.00686 -3.13516 -3.13644 0.00473 3.13783 -0.00604 -0.00717 3.13214 3.13799 -0.00646 -0.00931 3.12942 3.13902 -0.00030 -0.00055 -3.13986 3.13975 0.00102 -0.00142 -3.14015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003596 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.809344e-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 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 6 7 10 11 10 22 23 11 24 25 10 12 14 11 13 15 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 1.9599 1.9565 1.9108 1.9085 1.2679 1.2756 1.5282 1.1014 1.1008 1.5198 1.0995 1.1004 1.501 1.422 1.4232 1.4954 1.4211 1.4226 1.4128 1.0963 1.4099 1.0942 1.4065 1.0949 1.4072 1.0947 1.41 1.0935 1.4118 1.0933 1.4138 1.0936 1.4132 1.0934 -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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 3 3 3 10 10 22 3 3 3 11 11 24 10 10 12 11 11 13 4 4 6 5 5 7 8 8 16 9 9 17 8 8 18 9 9 19 12 12 20 13 13 21 14 14 20 15 15 21 1 1 16 2 2 17 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 10 22 23 22 23 23 11 24 25 24 25 25 12 14 14 13 15 15 6 8 8 7 9 9 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 16 18 18 17 19 19 101.8176 110.3381 107.8522 103.9018 115.2374 108.9005 110.0086 109.1868 108.6594 104.1365 110.4103 114.4275 109.7193 123.4729 117.4846 119.0199 123.0373 118.0334 118.9293 118.8363 120.7358 120.4239 118.5921 120.6847 120.7004 120.4318 121.586 117.9809 120.7345 120.8198 118.4278 121.0809 118.1956 120.7233 120.9936 118.3511 120.6553 119.1677 120.2059 120.6261 118.9914 120.5678 120.44 118.7006 120.7558 120.5434 118.7906 120.6965 120.5129 119.2342 119.1691 121.5965 119.1787 119.2629 121.5582 -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 = 0.0001|-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|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 7 7 7 6 6 6 3 3 22 22 23 23 3 3 24 24 25 25 12 12 14 14 10 10 14 14 10 10 12 12 13 13 15 15 11 11 15 15 11 11 13 13 8 8 26 26 9 9 27 27 8 8 28 28 9 9 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 22 23 11 24 25 4 8 4 8 4 8 5 9 5 9 5 9 4 6 4 6 16 26 16 26 18 28 18 28 5 7 5 7 17 27 17 27 19 29 19 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 1 18 1 18 2 19 2 19 1 16 1 16 2 17 2 -93.9718 32.6907 149.4364 -64.5305 55.9501 172.8417 -88.6809 90.5939 148.8963 -31.8289 24.7566 -155.9687 91.6252 -86.649 -27.7769 153.9489 -152.1387 29.5871 -170.5113 10.2278 7.7392 -171.5216 178.3737 -1.1965 0.1485 -179.4217 -178.8543 0.9813 -0.5231 179.3125 -172.4375 5.8004 7.6136 -174.1485 -179.7525 1.8101 0.1959 -178.2415 179.4325 -0.4765 -0.5186 179.5724 0.2762 -179.5276 179.8616 0.0578 0.2382 -179.4328 178.7123 -0.9588 0.4577 -179.6611 -179.3738 0.5075 0.3943 -179.6299 -179.6988 0.2771 179.7879 -0.346 -0.4092 179.4569 179.7941 -0.3689 -0.5345 179.3026 179.8478 -0.0184 -0.0338 -179.8999 179.8921 0.0552 -0.0838 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.0429999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.361586 0.000000 7.504476 7.890953 0.000000 6.867370 11.152279 3.375846 0.000000 6.654772 6.878290 3.222250 5.165593 0.000000 7.059062 8.940988 1.799514 2.368760 3.036395 0.000000 6.550144 7.042957 1.805271 4.512485 2.363812 2.844877 0.000000 4.693169 10.383847 3.440059 2.365928 3.928215 2.573680 3.521642 0.000000 8.203480 4.690099 3.647267 6.655033 2.368749 4.469181 2.571575 5.704873 0.000000 6.189034 10.194615 2.669726 1.211168 3.999480 1.508391 3.503453 1.496935 5.602915 0.000000 7.007591 6.182271 2.675683 5.314229 1.215944 3.198677 1.505327 4.226538 1.492758 4.203177 0.000000 4.171682 9.797579 3.873416 3.602628 3.135519 3.006476 3.406026 1.401478 5.152577 2.540189 3.688373 0.000000 9.234969 4.171089 3.729557 7.035882 3.564483 4.943545 3.052663 6.447296 1.401763 6.128410 2.529264 6.144088 0.000000 4.169709 11.433474 4.405262 2.826672 5.203616 3.809809 4.447354 1.404904 6.813699 2.484429 5.377568 2.428545 7.482265 0.000000 8.509182 4.169131 4.968157 7.767582 2.882956 5.543837 3.763031 6.588439 1.404311 6.651625 2.485914 5.786758 2.430588 7.713357 0.000000 2.864900 10.332457 5.062513 4.767295 3.971913 4.389547 4.249961 2.426764 5.853535 3.815601 4.502443 1.397821 6.938689 2.803992 6.283202 0.000000 10.401336 2.864147 5.084139 8.409021 4.742968 6.297038 4.415421 7.833798 2.425513 7.518269 3.806173 7.471242 1.397938 8.858939 2.805306 8.193923 0.000000 2.865403 11.897235 5.479476 4.210939 5.752066 4.976826 5.122661 2.431257 7.360840 3.779892 5.968587 2.809129 8.148431 1.397073 8.096680 2.439305 9.477467 0.000000 9.756324 2.864400 6.055825 9.033373 4.254903 6.782438 4.934124 7.950325 2.429025 7.952979 3.778387 7.178688 2.809746 9.054118 1.397106 7.642931 2.439404 9.430259 0.000000 1.912102 11.370246 5.736591 4.989935 5.219810 5.188529 5.020282 2.781086 6.919891 4.277038 5.577281 2.408407 7.888610 2.404993 7.439334 1.396638 9.158914 1.396655 8.770739 0.000000 10.616785 1.910388 6.083947 9.297079 5.000306 7.084378 5.176628 8.476937 2.779738 8.310718 4.271961 7.899368 2.409461 9.544663 2.406335 8.481514 1.397107 10.034173 1.396976 9.531460 0.000000 6.833319 8.554973 2.452760 3.222016 2.207943 1.113908 2.891226 2.781320 4.044667 2.202124 2.741218 2.670967 4.784062 4.167323 4.909786 4.011034 6.096715 5.135350 6.199039 5.051370 6.686324 0.000000 8.067410 9.271743 2.381618 2.551502 3.787686 1.114266 3.757649 3.486834 5.059777 2.167392 3.971162 3.996021 5.375799 4.642572 6.132003 5.393372 6.649695 5.891001 7.280274 6.181349 7.485827 1.775165 0.000000 5.455892 7.887024 2.442483 4.286761 2.633853 3.034417 1.112060 2.811011 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1.412810 7.338397 2.828175 6.971981 0.000000 11.303869 2.917883 5.039268 8.452202 4.869095 6.296632 4.459753 8.163210 2.460739 7.622856 3.849942 7.747782 1.409903 9.427796 2.829975 8.682157 0.000000 2.922560 12.827940 5.912550 4.219784 6.153711 5.087902 5.777704 2.463820 8.054562 3.808973 6.566840 2.839423 8.807455 1.406479 8.914707 2.464896 10.212173 0.000000 11.025922 2.920283 5.923561 8.920990 4.230047 6.534180 5.079786 8.278275 2.462855 7.916017 3.808485 7.558023 2.834900 9.648471 1.407209 8.370341 2.465487 10.303523 0.000000 1.959932 12.338933 6.093830 5.050307 5.557552 5.301318 5.544134 2.820264 7.595351 4.319525 6.115089 2.434268 8.483988 2.426314 8.316026 1.409950 9.859067 1.413827 9.711464 0.000000 11.766319 1.956468 5.977105 9.234265 5.058596 6.935317 5.286443 8.810919 2.820452 8.328675 4.314872 8.241016 2.431121 10.142562 2.427547 9.119194 1.411761 10.872621 1.413222 10.392477 0.000000 7.004955 8.362593 2.480846 3.305997 2.415407 1.101362 2.873727 2.843005 3.920198 2.232440 2.768483 2.767190 4.802459 4.244853 4.613600 4.127751 6.038183 5.239065 5.889427 5.171018 6.485314 0.000000 8.179886 8.887663 2.423613 2.539519 4.061361 1.100842 3.828098 3.495388 4.905234 2.153432 4.051079 4.065663 5.403441 4.643313 5.712006 5.474074 6.532886 5.915983 6.794588 6.241720 7.139109 1.804035 0.000000 6.051939 8.161436 2.488773 4.507652 2.567658 3.071230 1.099518 3.175788 3.493957 3.417350 2.164340 2.731868 4.078437 4.229804 4.624577 3.548629 5.475718 4.800908 5.894746 4.497313 6.230174 2.953922 4.102084 0.000000 7.715828 6.951262 2.424660 5.491088 3.305507 3.898039 1.100390 4.756224 2.813408 4.597226 2.214487 4.501838 2.773609 5.771299 4.184742 5.335645 4.111030 6.443395 5.174060 6.235824 5.124699 3.933408 4.676390 1.798962 0.000000 5.076488 9.216125 3.665261 4.091625 2.299639 2.751517 3.038372 2.203885 4.502447 2.842047 3.048993 1.096283 5.570431 3.458810 5.119374 2.156671 6.886612 3.935315 6.523688 3.416372 7.275290 2.110858 3.736106 2.412743 4.061883 0.000000 9.781624 5.074812 3.205780 6.699436 4.073875 4.799516 2.713811 6.461524 2.193188 5.928830 2.814742 6.246456 1.094195 7.612713 3.449635 7.228258 2.157291 8.437563 3.928738 8.249694 3.415430 4.792036 5.190432 3.758956 2.178575 5.577078 0.000000 5.102073 12.615064 5.040392 2.449083 6.372152 4.174990 5.616039 2.167185 7.966422 2.658687 6.569301 3.434508 8.519396 1.094872 8.966700 3.922791 9.904022 2.179540 10.293202 3.428273 10.697493 4.741745 4.728116 4.913995 6.273029 4.356095 8.014277 0.000000 9.160918 5.099573 5.203713 7.665066 2.462657 5.297105 4.182026 6.674038 2.168179 6.535983 2.669177 5.777046 3.433265 8.045421 1.094663 6.501513 3.924439 8.588936 2.179302 7.890530 3.428475 4.416104 5.725551 4.705839 4.676413 4.698669 4.346764 8.799180 0.000000 3.023724 10.842071 5.848902 5.836797 4.106652 5.128525 4.808593 3.451582 6.269395 4.749092 4.892632 2.178576 7.360956 3.921611 6.727233 1.093474 8.637690 3.454512 8.097929 2.180477 8.943387 4.581467 6.127979 3.860765 5.567571 2.477405 7.380605 5.016214 6.161157 0.000000 12.066022 3.018244 5.513418 8.967815 5.841221 6.951848 5.105902 8.848122 3.453324 8.237687 4.739940 8.542031 2.179651 10.055890 3.923182 9.494505 1.093278 10.877865 3.453570 10.606082 2.179967 6.829445 7.131640 6.139602 4.587278 7.745375 2.486929 10.456642 5.017658 9.506545 0.000000 3.024361 13.864778 6.822470 4.871794 7.240165 6.047627 6.755305 3.457155 9.099477 4.678524 7.618712 3.932949 9.801240 2.178786 9.988973 3.453430 11.209648 1.093553 11.373191 2.183160 11.912081 6.277175 6.817385 5.775385 7.349426 5.028749 9.376125 2.525078 9.675628 4.354813 11.837599 0.000000 11.600409 3.023081 6.895181 9.739583 4.883850 7.331754 6.042150 9.035769 3.455854 8.714530 4.680132 8.236234 3.928276 10.419421 2.178691 8.985106 3.453984 11.028379 1.093403 10.361422 2.182165 6.598890 7.555484 6.789027 6.201100 7.169245 5.022053 11.101572 2.523523 8.624730 4.353383 12.109261 0.000000 0.3928771 0.0487783 0.0445848 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= 236 237 237 237 237 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11628 NPrTT= 57737 LenC2= 10023 LenP2D= 31375. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 8.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1190.68940127614 -1190.63079470574 0.058606570396 -1190.92404108802 -0.293246382282 -1191.01187925092 -0.087838162896 -1191.04837717753 -0.036497926611 -1191.04958383626 -0.001206658727 -1191.04995142157 -0.000367585313 -1191.04998268757 -0.000031266000 -1191.04998840901 -0.000005721440 -1191.04998917449 -0.000000765483 -1191.04998925093 -0.000000076435 -1191.04998925987 -0.000000008946 -1191.04998926072 -0.000000000849 -1191.04998926092 -0.000000000201 -1191.04998926091 0.000000000019 -1191.04998926 15 1.169606851085e+03 -5.965776801836e+03 2.013291340920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274087. IVT= 200152 IEndB= 200152 NGot= 939524096 MDV= 492602950 LenX= 492602950 LenY= 492542973 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.08460140e+00 -3.97435335e-01 9.83690271e-02 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 35 35 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011160783 0.014272901 -0.000546966 0.011309216 -0.014141985 -0.000223924 -0.014755517 -0.032202159 0.034029185 -0.072619561 0.009523314 0.034108126 -0.016391927 0.034372659 -0.069620753 -0.015965559 0.001599749 -0.039245399 0.028686132 0.020494948 0.010871072 -0.006424646 -0.007167429 0.004613258 -0.007706889 0.007721177 -0.001895813 0.054615035 -0.000230271 -0.033675145 0.027579457 -0.030913163 0.055315789 0.003532556 -0.009607905 -0.010204887 -0.003150960 -0.001086440 0.009217138 -0.006852858 0.003936437 0.006996159 0.001624360 0.004527186 -0.008768245 0.007003143 -0.000864725 -0.009134638 -0.004708361 -0.006640013 0.009021413 -0.006586915 0.005405682 0.009385834 0.006904731 0.003330116 -0.008930215 0.001827262 0.000164075 -0.001259139 0.000373112 -0.000781662 0.000159188 -0.000376176 -0.002392522 0.008774038 0.004275733 0.004609453 0.006333943 -0.002111657 -0.005107420 -0.003432620 -0.004706226 -0.002714605 -0.004458269 0.001579141 0.003920663 0.002132509 -0.001465778 -0.000094933 0.001147556 -0.000128080 -0.000950095 -0.000573937 -0.000505517 0.000789391 -0.000133391 0.001254801 0.000926859 -0.000816699 0.000407981 -0.001653031 0.000301116 0.000808200 0.001689532 0.000899384 0.001514988 -0.000735783 -0.000385668 0.072619561 0.017285553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.07732631989 -1191.07735083264 -0.000024512748 -1191.07735058729 0.000000245349 -1191.07735101708 -0.000000429790 -1191.07735108317 -0.000000066086 -1191.07735109538 -0.000000012217 -1191.07735109576 -0.000000000377 -1191.07735109583 -0.000000000071 -1191.07735109583 -0.000000000001 -1191.07735110 9 1.168364453411e+03 -5.874996564007e+03 1.968721616219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274087. IVT= 200152 IEndB= 200152 NGot= 939524096 MDV= 492602950 LenX= 492602950 LenY= 492542973 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112584 -18.781812 -18.763600 -10.019203 -10.003231 -9.991553 -9.981536 -9.955508 -9.950282 -9.949071 -9.946561 -9.945396 -9.945310 -9.942229 -9.938031 -9.935429 -9.935225 -9.932713 -9.930654 -7.712362 -5.736007 -5.731404 -5.720902 -0.974794 -0.959116 -0.826602 -0.815541 -0.776366 -0.766268 -0.757217 -0.718219 -0.713807 -0.704050 -0.698505 -0.680739 -0.612383 -0.590173 -0.582829 -0.577664 -0.566034 -0.529568 -0.515286 -0.482552 -0.467099 -0.452838 -0.441239 -0.438128 -0.434512 -0.430662 -0.421940 -0.413228 -0.406525 -0.401600 -0.397938 -0.390251 -0.381989 -0.374722 -0.367106 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0.75606 0.57079 0.79745 0.88989 0.91622 0.19485 0.05164 0.16366 1.17441 0.81400 0.75806 0.55519 0.91687 0.89733 0.78707 0.19589 0.04008 0.19543 1.17441 0.81400 0.75787 0.55599 0.77919 0.90671 0.91504 0.16255 0.13401 0.14027 1.17438 0.81406 0.75493 0.52922 0.91504 0.89059 0.81131 0.20248 -0.06578 0.18545 1.17438 0.81406 0.75544 0.52417 0.80322 0.91113 0.90266 0.13081 0.08879 0.08579 1.17439 0.81407 0.75494 0.53431 0.87096 0.93524 0.81042 0.00601 0.10127 0.18930 1.17439 0.81407 0.75543 0.53075 0.81797 0.88374 0.91439 0.19215 -0.03135 0.13227 1.17458 0.81397 0.75366 0.66304 0.87720 0.79354 0.83979 0.07308 0.01338 0.20710 1.17457 0.81398 0.75390 0.66134 0.80066 0.78070 0.92967 0.19186 0.02823 0.07405 0.50416 0.19315 0.50361 0.19144 0.50601 0.16396 0.50792 0.21187 0.50666 0.18942 0.51532 0.23628 0.50809 0.20695 0.50831 0.20772 0.51159 0.22733 0.51134 0.23081 0.51163 0.23138 0.51128 0.22942 Mulliken charges: 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 Br Br S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028610 0.042234 0.197018 -0.208832 -0.252796 -0.814767 -0.839587 0.320024 0.339921 0.187871 0.192909 -0.368457 -0.328948 -0.334321 -0.340048 -0.211688 -0.190458 -0.190901 -0.183822 -0.209335 -0.208973 0.302688 0.304946 0.330033 0.280212 0.303921 0.248395 0.284960 0.283970 0.261080 0.257854 0.256988 0.259299 0.00000 1.15274788e+00 -5.83117442e-01 1.46181901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9300 -1.4821 0.3716 3.3045 -161.6855 -151.0511 -143.7566 -2.3259 2.2534 0.1471 -9.5211 1.1133 8.4078 -2.3259 2.2534 0.1471 35.5252 25.1485 -11.2733 -27.0602 21.2882 -26.3247 9.6335 -10.7548 29.4211 -12.9673 -4893.9558 -14174.3073 -817.0559 2631.5867 519.6315 2460.4757 -583.2772 473.5051 -564.0312 -2985.4135 -837.2701 -2408.3389 -107.6203 68.7989 777.3166 0 -1191.0773511 8.415E-9 9.58E-6 -7.0786886,0.8277226,6.250966,-1.7292135,1.6753592,0.1093487 C01 [X(C16H12Br2O2S1)] 1.1527479 -0.5831174 0.1461819 @ 0.000001554 0.000004930 -0.000009547 0.000005219 -0.000005762 0.000001650 -0.000031928 -0.000002528 0.000036551 -0.000006321 0.000006720 0.000019244 0.000003641 -0.000010900 -0.000020630 0.000009660 -0.000002722 0.000005194 0.000008502 0.000006911 -0.000011097 0.000012913 0.000005718 -0.000007539 0.000000956 0.000003865 -0.000015872 -0.000011527 -0.000027337 -0.000001604 0.000019976 0.000018344 0.000001773 0.000000326 0.000019171 -0.000010418 0.000007631 -0.000012786 0.000018390 -0.000003774 -0.000006961 0.000006541 -0.000012218 0.000000774 -0.000002106 -0.000003797 -0.000018621 -0.000010764 -0.000003326 0.000006965 0.000008372 -0.000003041 0.000004123 -0.000002717 -0.000000090 0.000000583 0.000001951 -0.000002142 0.000012486 -0.000002957 0.000006284 -0.000001816 -0.000003408 -0.000004727 -0.000013930 0.000001820 0.000005705 0.000002103 -0.000006361 -0.000004762 -0.000002799 -0.000002471 0.000005813 0.000002159 0.000004853 -0.000000554 0.000006450 0.000012098 0.000003333 0.000003518 -0.000002222 0.000000405 0.000003966 0.000002536 -0.000001682 -0.000000845 -0.000002157 -0.000002770 -0.000000471 -0.000007947 0.000007359 0.000001617 0.000004425 -0.000001954 0.000001214 -0.000002791 -0.000004665 -0.000004141 -0.000002787 416.0429999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290034 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12Br2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 416.0429999999998 0 1 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16234.inp" -scrdir="/scratch/" chk=000290034-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 000290034 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 79 79 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000164 0.000040 0.041380 0.013092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.886604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.8331694949 244 554 244 77 77 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.0429999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.676028 0.000000 7.925372 7.794974 0.000000 6.969125 11.064467 3.494845 0.000000 7.015510 6.975886 3.495959 5.492364 0.000000 7.224731 8.787402 1.910830 2.410844 3.307199 0.000000 7.135968 7.204648 1.908483 4.751060 2.406780 2.964335 0.000000 4.780195 10.752714 3.694645 2.409510 4.239211 2.628992 3.892085 0.000000 9.048065 4.776918 3.619744 6.722950 2.410455 4.427825 2.620477 6.028780 0.000000 6.279200 10.213545 2.831370 1.267898 4.278974 1.528237 3.733457 1.500973 5.697880 0.000000 7.624972 6.271200 2.803343 5.540283 1.275587 3.329511 1.519829 4.582293 1.495421 4.419400 0.000000 4.243133 10.192966 4.019535 3.707948 3.353210 3.070105 3.573446 1.422034 5.433407 2.574793 3.944692 0.000000 9.970269 4.236523 3.749721 7.168457 3.707641 5.036468 3.050925 6.778759 1.421086 6.294976 2.563775 6.385184 0.000000 4.235854 12.085891 4.812286 2.815558 5.591930 3.900857 5.049709 1.423195 7.353328 2.500027 5.899406 2.451783 8.027838 0.000000 9.659934 4.234379 4.865985 7.711012 2.823737 5.326788 3.897776 6.916772 1.422579 6.644019 2.501934 6.156734 2.449293 8.285442 0.000000 2.920357 11.057712 5.288926 4.865084 4.212442 4.481481 4.541794 2.460376 6.344258 3.859379 4.879820 1.412811 7.338397 2.828175 6.971981 0.000000 11.303868 2.917883 5.039268 8.452201 4.869095 6.296631 4.459753 8.163209 2.460738 7.622855 3.849942 7.747781 1.409903 9.427795 2.829974 8.682156 0.000000 2.922561 12.827940 5.912550 4.219784 6.153711 5.087902 5.777704 2.463819 8.054562 3.808973 6.566839 2.839423 8.807455 1.406479 8.914707 2.464897 10.212172 0.000000 11.025922 2.920284 5.923560 8.920990 4.230046 6.534180 5.079786 8.278275 2.462855 7.916017 3.808486 7.558023 2.834900 9.648471 1.407208 8.370341 2.465487 10.303523 0.000000 1.959932 12.338933 6.093830 5.050307 5.557553 5.301318 5.544135 2.820264 7.595350 4.319525 6.115089 2.434268 8.483989 2.426313 8.316027 1.409951 9.859067 1.413827 9.711465 0.000000 11.766319 1.956468 5.977105 9.234265 5.058596 6.935317 5.286443 8.810919 2.820452 8.328675 4.314873 8.241016 2.431121 10.142562 2.427547 9.119194 1.411761 10.872620 1.413223 10.392477 0.000000 7.004955 8.362593 2.480846 3.305997 2.415407 1.101362 2.873727 2.843005 3.920197 2.232440 2.768482 2.767189 4.802459 4.244853 4.613600 4.127752 6.038183 5.239064 5.889427 5.171018 6.485314 0.000000 8.179887 8.887663 2.423614 2.539519 4.061361 1.100842 3.828098 3.495388 4.905234 2.153433 4.051079 4.065662 5.403441 4.643314 5.712006 5.474075 6.532885 5.915983 6.794588 6.241721 7.139109 1.804035 0.000000 6.051939 8.161435 2.488772 4.507653 2.567658 3.071230 1.099518 3.175789 3.493956 3.417351 2.164339 2.731868 4.078437 4.229804 4.624577 3.548629 5.475717 4.800907 5.894746 4.497314 6.230174 2.953922 4.102084 0.000000 7.715828 6.951261 2.424660 5.491089 3.305507 3.898039 1.100389 4.756224 2.813407 4.597226 2.214487 4.501838 2.773609 5.771299 4.184742 5.335645 4.111029 6.443394 5.174060 6.235824 5.124698 3.933408 4.676391 1.798962 0.000000 5.076488 9.216125 3.665260 4.091625 2.299639 2.751517 3.038372 2.203885 4.502447 2.842047 3.048992 1.096283 5.570431 3.458810 5.119374 2.156671 6.886611 3.935315 6.523688 3.416372 7.275290 2.110858 3.736106 2.412743 4.061882 0.000000 9.781624 5.074812 3.205780 6.699435 4.073875 4.799516 2.713811 6.461524 2.193187 5.928830 2.814742 6.246456 1.094195 7.612713 3.449635 7.228258 2.157291 8.437563 3.928738 8.249694 3.415429 4.792036 5.190432 3.758956 2.178575 5.577077 0.000000 5.102073 12.615064 5.040392 2.449083 6.372152 4.174991 5.616039 2.167185 7.966422 2.658687 6.569301 3.434508 8.519396 1.094872 8.966700 3.922791 9.904021 2.179539 10.293202 3.428273 10.697493 4.741745 4.728117 4.913996 6.273029 4.356095 8.014277 0.000000 9.160918 5.099573 5.203713 7.665067 2.462656 5.297104 4.182026 6.674038 2.168179 6.535983 2.669177 5.777046 3.433264 8.045420 1.094663 6.501512 3.924439 8.588936 2.179301 7.890530 3.428475 4.416104 5.725551 4.705838 4.676412 4.698669 4.346763 8.799180 0.000000 3.023724 10.842071 5.848902 5.836797 4.106653 5.128525 4.808594 3.451582 6.269395 4.749092 4.892632 2.178576 7.360956 3.921611 6.727233 1.093473 8.637689 3.454512 8.097930 2.180477 8.943387 4.581467 6.127979 3.860765 5.567571 2.477405 7.380605 5.016213 6.161157 0.000000 12.066022 3.018244 5.513418 8.967815 5.841220 6.951847 5.105901 8.848121 3.453323 8.237686 4.739940 8.542031 2.179651 10.055889 3.923181 9.494504 1.093278 10.877864 3.453570 10.606082 2.179966 6.829444 7.131639 6.139601 4.587277 7.745374 2.486928 10.456642 5.017657 9.506544 0.000000 3.024361 13.864778 6.822469 4.871794 7.240165 6.047627 6.755305 3.457154 9.099477 4.678524 7.618712 3.932950 9.801240 2.178786 9.988973 3.453431 11.209648 1.093553 11.373191 2.183160 11.912081 6.277175 6.817385 5.775385 7.349426 5.028749 9.376125 2.525077 9.675628 4.354813 11.837598 0.000000 11.600409 3.023081 6.895180 9.739583 4.883849 7.331754 6.042150 9.035769 3.455854 8.714530 4.680132 8.236234 3.928276 10.419421 2.178690 8.985106 3.453983 11.028378 1.093402 10.361422 2.182165 6.598890 7.555483 6.789027 6.201099 7.169245 5.022052 11.101571 2.523523 8.624730 4.353383 12.109260 0.000000 C16H12Br2O2S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.0429999999998 AuxInfo=1/0/N:12,14,13,15,16,18,17,19,6,7,8,9,20,21,10,11,1,2,4,5,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:33BrBrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s3;;;s4s6s8;s5s7s9;s8;s9;s8;s9;s12;s13;s14;s15;s1s16s18;s2s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928771 0.0487783 0.0445848 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= 11628 NPrTT= 57737 LenC2= 10023 LenP2D= 31375. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 244 RedAO= T EigKep= 8.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1190.72074342907 -1189.93904789347 0.781695535593 -1190.54914113913 -0.610093245656 -1190.95241186361 -0.403270724481 -1191.04095168758 -0.088539823970 -1191.06693980552 -0.025988117945 -1191.07426045298 -0.007320647455 -1191.07673416424 -0.002473711255 -1191.07723430504 -0.000500140804 -1191.07730823690 -0.000073931866 -1191.07731869733 -0.000010460427 -1191.07732098334 -0.000002286005 -1191.07732130564 -0.000000322304 -1191.07732132643 -0.000000020792 -1191.07732132832 -0.000000001885 -1191.07732132871 -0.000000000396 -1191.07732132875 -0.000000000039 -1191.07732132874 0.000000000013 -1191.07732133 18 1.168364508042e+03 -5.874996806182e+03 1.968721807317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274483. IVT= 200548 IEndB= 200548 NGot= 939524096 MDV= 492602554 LenX= 492602554 LenY= 492542577 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523518 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084144. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.26D+02 1.46D+01. AX will form 102 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.07D+02 2.62D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.37D+00 1.28D-01. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.60D-03 4.95D-03. 91 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.77D-07 9.45D-05. 15 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.20D-11 5.39D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.44D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.279 7.042 220.768 4.265 -15.589 136.343 621.239 26.933 476.035 -5.381 -58.542 279.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2932.100S 2018-04-12T20:30:10.000+02:00 -88.11258 -18.78181 -18.76360 -10.01920 -10.00323 -9.99155 -9.98154 -9.95551 -9.95028 -9.94907 -9.94656 -9.94540 -9.94531 -9.94223 -9.93803 -9.93542 -9.93522 -9.93271 -9.93065 -7.71236 -5.73600 -5.73140 -5.72089 -0.97479 -0.95911 -0.82660 -0.81554 -0.77637 -0.76627 -0.75722 -0.71822 -0.71381 -0.70405 -0.69850 -0.68074 -0.61238 -0.59017 -0.58283 -0.57766 -0.56603 -0.52957 -0.51529 -0.48255 -0.46710 -0.45284 -0.44124 -0.43813 -0.43451 -0.43066 -0.42194 -0.41323 -0.40652 -0.40160 -0.39794 -0.39025 -0.38199 -0.37472 -0.36710 -0.35893 -0.35326 -0.34834 -0.33961 -0.33596 -0.32657 -0.32594 -0.30205 -0.29643 -0.28582 -0.27343 -0.26539 -0.26485 -0.25419 -0.24592 -0.23957 -0.23425 -0.22385 -0.20622 -0.12701 -0.11262 -0.07399 -0.06496 -0.06381 -0.05642 -0.04943 -0.04095 0.00172 0.01087 0.03287 0.03883 0.04254 0.04744 0.04800 0.05200 0.07408 0.07922 0.08478 0.09379 0.09663 0.10797 0.11517 0.12159 0.13016 0.14046 0.14542 0.14585 0.15206 0.15608 0.15971 0.16090 0.16820 0.17575 0.18559 0.19834 0.21182 0.22713 0.23471 0.24347 0.24667 0.25401 0.26542 0.26928 0.27481 0.28023 0.28247 0.29464 0.30023 0.30475 0.30937 0.30980 0.31845 0.32166 0.32436 0.33395 0.33649 0.33818 0.33852 0.34104 0.34966 0.35472 0.36777 0.36976 0.37432 0.37989 0.38249 0.39023 0.39734 0.39867 0.40196 0.40578 0.41063 0.41690 0.42011 0.42687 0.43339 0.44173 0.44374 0.45102 0.45570 0.45977 0.46048 0.46967 0.48221 0.50805 0.50931 0.52377 0.53877 0.54385 0.56239 0.57230 0.58591 0.59685 0.60860 0.61723 0.62349 0.64374 0.65188 0.66761 0.68235 0.70075 0.70879 0.71873 0.72542 0.73905 0.75898 0.76268 0.77388 0.80480 0.82756 0.83764 0.87031 0.88698 0.89630 0.91459 0.93424 0.94581 0.95376 0.96373 0.96668 0.99216 0.99719 1.02199 1.03228 1.07054 1.10038 1.10997 1.14272 1.14974 1.18545 1.19259 1.21734 1.22671 1.26986 1.29539 1.33288 1.38754 1.42799 1.48362 1.65994 1.70748 5.12548 5.14854 5.22515 7.36367 7.47814 7.51264 22.25777 22.27112 22.45500 22.46666 22.53236 22.54478 22.54626 22.55579 22.57594 22.61244 22.63869 22.64594 22.66813 22.68540 22.74243 22.76126 41.52489 41.53992 191.64723 1-A. Mulliken charges: 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 Br Br S O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028619 0.042243 0.197186 -0.208797 -0.252785 -0.814786 -0.839743 0.320160 0.339952 0.187754 0.192921 -0.368636 -0.328829 -0.334228 -0.340165 -0.211643 -0.190485 -0.190932 -0.183772 -0.209401 -0.209033 0.302664 0.304947 0.330072 0.280221 0.303931 0.248357 0.284958 0.284002 0.261060 0.257867 0.257033 0.259287 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 16 17 18 19 20 21 Br Br S O O C C C C C C C C C C C C C C C C 0.028619 0.042243 0.197186 -0.208797 -0.252785 -0.207176 -0.229450 0.320160 0.339952 0.187754 0.192921 -0.064705 -0.080472 -0.049270 -0.056163 0.049417 0.067383 0.066101 0.075515 -0.209401 -0.209033 0.00000 9.41968525e-01 -7.83557912e-01 -4.35173210e-01 3.91279075e+02 7.04247832e+00 2.20768458e+02 4.26476746e+00 -1.55893218e+01 1.36343136e+02 -2.9033 -0.0017 -0.0008 0.0013 1.9963 3.6666 12.7489 23.2934 35.0996 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 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|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|A|A|A 12.7374 23.2144 35.0625 36.3636 46.6072 70.6721 78.3309 86.8766 105.3416 152.2862 164.4228 179.0270 216.7017 236.2732 250.4912 254.7298 262.7426 285.4459 300.9867 402.2040 409.5208 412.5258 420.7507 461.9187 474.9094 486.1881 497.3623 541.2685 557.6252 617.0014 619.2264 622.7999 627.5238 693.0502 696.4511 735.9826 737.3455 753.4719 765.9079 830.4611 851.8426 856.0967 861.4638 872.4299 924.0308 962.6810 989.2161 992.3957 995.1994 995.6524 1002.3456 1017.4121 1027.1978 1059.9300 1060.9697 1112.1868 1115.6989 1128.3313 1153.6782 1189.8064 1197.6047 1213.9512 1230.5105 1279.0604 1288.4090 1296.2224 1305.2714 1366.2831 1366.5099 1394.3290 1395.7131 1436.7622 1444.6871 1472.9043 1475.9206 1533.9297 1551.1088 1577.7691 1581.6941 1591.4482 1593.2315 3043.1555 3054.6318 3122.8697 3128.7677 3131.4717 3153.7971 3154.6902 3156.4914 3170.3474 3175.0416 3175.4912 3179.0816 14.1337 5.9549 10.2587 5.8073 8.1828 6.6955 9.0443 6.9324 11.0425 9.3067 9.1951 7.1436 9.0530 8.7286 10.7221 7.0314 7.7746 4.3163 3.7333 2.8447 3.0205 2.9467 2.8970 4.2495 3.9471 6.1143 4.9109 4.6624 4.9237 5.9063 6.9806 6.0015 6.5311 4.3988 4.5188 5.3602 5.3368 3.1629 3.4348 1.3662 1.2498 1.5663 1.6215 1.8613 2.1918 1.3855 3.7499 4.6361 1.3873 1.4756 1.3901 2.9210 3.4031 2.5708 2.4000 1.4087 1.3815 1.3126 1.2350 1.1250 1.1533 1.1942 1.1986 3.1144 3.3788 1.2739 1.2944 4.8379 5.0081 3.5572 4.2219 1.1640 1.1692 2.1886 2.0946 8.5215 8.3239 7.6534 6.5190 6.2134 6.8305 1.0582 1.0578 1.1002 1.0991 1.1074 1.0886 1.0884 1.0888 1.0945 1.0971 1.0963 1.0975 0.0014 0.0019 0.0074 0.0045 0.0105 0.0197 0.0327 0.0308 0.0722 0.1272 0.1465 0.1349 0.2505 0.2871 0.3964 0.2688 0.3162 0.2072 0.1993 0.2711 0.2985 0.2954 0.3022 0.5342 0.5245 0.8515 0.7157 0.8048 0.9020 1.3248 1.5770 1.3715 1.5153 1.2448 1.2914 1.7107 1.7095 1.0580 1.1871 0.5551 0.5343 0.6764 0.7090 0.8347 1.1026 0.7565 2.1620 2.6901 0.8095 0.8619 0.8229 1.7814 2.1156 1.7017 1.5917 1.0267 1.0132 0.9846 0.9685 0.9383 0.9746 1.0369 1.0693 3.0020 3.3046 1.2611 1.2994 5.3209 5.5100 4.0747 4.8456 1.4157 1.4377 2.7975 2.6883 11.8134 11.7994 11.2251 9.6089 9.2717 10.2155 5.7736 5.8154 6.3214 6.3392 6.3979 6.3797 6.3821 6.3916 6.4815 6.5159 6.5132 6.5350 0.0188 0.1950 0.7818 0.2760 0.9818 2.5881 1.0732 0.6768 0.7965 4.7359 6.0755 7.9876 1.2823 0.7549 2.6197 2.1727 1.7809 7.9137 26.8505 0.9013 0.5329 4.7529 2.6011 16.3099 16.5256 14.6487 33.7061 4.8294 22.3027 4.4796 1.4474 2.5283 14.7834 2.5566 6.0750 36.8696 29.0632 27.6581 36.2339 6.9038 4.1546 30.0436 61.0903 2.9850 3.0522 0.4623 42.7952 125.1854 2.4039 4.9437 11.5182 0.9306 15.4340 32.6521 106.8758 1.2944 14.3959 27.5047 22.2942 28.0107 11.0113 4.3987 14.3960 356.2589 136.5562 9.9917 2.2011 12.7824 20.3960 35.5007 15.6845 51.8788 13.8970 19.1129 19.6376 233.3428 140.2411 55.5465 130.5725 150.5179 52.2338 6.1048 5.3616 15.7568 21.2690 1.7433 0.4591 5.4089 0.2058 1.7361 7.4718 5.9720 1.4909 35 35 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.17 -0.11 -0.05 -0.06 -0.18 -0.09 -0.04 0.16 0.09 -0.15 0.09 -0.06 -0.01 0.25 0.18 -0.10 0.19 0.05 -0.03 0.16 0.12 -0.04 0.06 0.00 -0.03 0.11 0.09 -0.10 0.11 -0.01 -0.02 0.18 0.14 0.01 0.10 0.08 -0.04 0.03 0.04 -0.02 -0.02 -0.09 -0.03 0.12 0.09 0.07 0.04 0.07 -0.04 -0.05 -0.01 0.04 -0.07 -0.10 -0.04 0.03 0.04 0.08 -0.04 -0.02 -0.05 -0.05 -0.01 -0.08 0.22 0.10 -0.15 0.23 0.03 -0.03 0.15 0.14 -0.04 0.14 0.12 -0.01 0.16 0.15 -0.03 0.03 0.03 -0.06 -0.04 -0.15 -0.03 0.18 0.13 0.10 0.07 0.13 -0.05 -0.11 -0.05 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