Gaussian 09 GINC-KIMIK2026 CBGUSER 000100834 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.00029999999992 0 1 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15065.inp" -scrdir="/scratch/" chk=000100834.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 3 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 4 3 4 11 12 5 13 14 15 16 6 17 9 18 8 10 19 20 21 22 23 10 1.9484 1.5316 1.5213 1.0981 1.0982 1.5021 1.0968 1.0973 1.0933 1.0933 1.3401 1.0881 1.4202 1.0851 1.5193 1.468 1.0957 1.0957 1.0956 1.0955 1.0946 1.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 6 5 5 9 8 8 8 10 10 19 7 7 7 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 6 17 17 9 18 18 10 19 20 19 20 20 21 22 23 22 23 23 112.7036 109.121 109.3484 109.8231 109.4062 106.2302 112.9022 109.4156 109.1601 108.3494 110.3257 106.4798 109.6685 106.5924 106.7904 111.9103 111.9812 109.6285 123.5908 116.4562 119.9528 121.6289 120.5266 117.8441 111.2614 109.387 109.3893 109.7885 109.7907 107.1307 111.1738 111.1806 110.3346 107.8088 108.1089 108.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 6 7 6 7 9 10 9 10 10 9 10 9 17 21 17 21 -1 -1 -2 -2 180.1627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0471 179.961 180.1044 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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 3 3 17 17 5 5 5 18 18 18 10 10 10 19 19 19 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 6 17 6 17 6 17 9 18 9 18 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 176.8999 -62.3524 53.8081 -60.8161 59.9316 176.0921 54.9861 175.7338 -68.1057 177.946 59.8712 -63.6885 56.058 -62.0169 174.4234 -60.1727 -178.2476 58.1927 -116.5587 63.6111 122.0878 -57.7424 5.8831 -173.9471 179.8849 0.106 -0.2905 179.9306 -23.9566 97.2974 -145.2408 155.8848 -82.8612 34.6006 60.0603 -60.0614 179.9962 -61.4089 178.4694 58.527 -178.4663 61.412 -58.5304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 3655 NPrTT= 17812 LenC2= 3342 LenP2D= 11286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.35D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00245 0.00366 0.00511 0.00666 0.01215 0.01629 0.02860 0.03352 0.03769 0.04181 0.04357 0.04528 0.04601 0.04828 0.05192 0.05478 0.05531 0.05609 0.05681 0.05709 0.07339 0.08104 0.09090 0.11499 0.11967 0.12719 0.13168 0.14324 0.15948 0.16000 0.16002 0.16009 0.16123 0.16243 0.18359 0.20450 0.21928 0.22034 0.22129 0.22658 0.23646 0.28923 0.30318 0.31498 0.32434 0.33894 0.33911 0.34038 0.34051 0.34162 0.34171 0.34178 0.34280 0.34427 0.34458 0.34916 0.35249 0.35856 0.36415 0.42947 0.58187 1.05872 RFO step: Lambda=-8.04249845D-09. 1 2 3 0.00395120 0.00001087 0.00000000 0.00000719 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.84912 2.94935 2.89055 2.09013 2.08783 2.85594 2.09906 2.09308 2.08170 2.08113 2.58515 2.07795 2.70506 2.08137 2.93405 2.78572 2.09526 2.09452 2.08566 2.08557 2.08806 2.34254 1.93249 1.91220 1.91086 1.91563 1.92215 1.86944 1.95150 1.89220 1.91743 1.91390 1.91927 1.86743 1.94226 1.82431 1.82405 1.96842 1.96903 1.92506 2.16591 2.03955 2.07767 2.18748 2.06521 2.03050 1.97387 1.90920 1.91069 1.90693 1.90719 1.85198 1.93283 1.93291 1.92519 1.88640 1.89269 1.89258 3.19183 3.11568 3.13965 3.13170 -3.10390 -0.99190 1.04323 -0.98861 1.12340 -3.12466 1.05673 -3.11445 -1.07932 3.13037 1.08660 -1.10895 1.01711 -1.02667 3.06097 -1.03691 -3.08069 1.00695 -2.08170 1.04868 2.10212 -1.05068 0.05329 -3.09951 3.13557 -0.00844 0.00542 -3.13859 -0.29183 1.84031 -2.42332 2.85143 -1.29961 0.71995 1.04578 -1.04676 3.14114 -1.08387 3.10678 1.01149 -3.10634 1.08431 -1.01098 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00005 0.00005 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00002 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 -0.00011 -0.00001 0.00009 0.00002 0.00004 0.00000 -0.00012 -0.00002 0.00010 0.00000 0.00004 0.00006 0.00007 -0.00003 -0.00008 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00011 -0.00005 -0.00006 0.00005 0.00003 -0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00013 0.00009 -0.00014 -0.00066 -0.00061 -0.00064 -0.00064 -0.00059 -0.00062 -0.00066 -0.00061 -0.00064 -0.00125 -0.00133 -0.00126 -0.00116 -0.00124 -0.00117 -0.00126 -0.00135 -0.00128 0.00064 0.00055 0.00072 0.00063 0.00061 0.00052 -0.00021 -0.00009 -0.00012 0.00000 0.00537 0.00549 0.00539 0.00521 0.00532 0.00522 -0.00005 -0.00005 -0.00006 -0.00012 -0.00012 -0.00013 -0.00006 -0.00006 -0.00007 0.00010 0.00009 -0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00009 0.00004 0.00002 -0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00004 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00005 0.00011 0.00005 0.00012 0.00009 0.00003 0.00009 0.00011 0.00004 0.00011 0.00021 0.00025 0.00016 0.00019 0.00023 0.00014 0.00021 0.00025 0.00016 0.00095 0.00073 0.00098 0.00075 0.00094 0.00072 -0.00033 -0.00013 -0.00010 0.00010 0.00172 0.00169 0.00168 0.00162 0.00158 0.00157 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 0.00014 -0.00004 -0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00007 -0.00001 0.00005 0.00002 0.00004 -0.00009 -0.00008 0.00000 0.00008 0.00003 0.00007 0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00006 0.00002 -0.00003 0.00003 -0.00004 -0.00005 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00010 0.00000 -0.00009 -0.00055 -0.00056 -0.00052 -0.00055 -0.00056 -0.00052 -0.00055 -0.00056 -0.00053 -0.00104 -0.00108 -0.00110 -0.00097 -0.00101 -0.00103 -0.00105 -0.00109 -0.00112 0.00159 0.00128 0.00170 0.00138 0.00155 0.00124 -0.00054 -0.00022 -0.00022 0.00010 0.00709 0.00717 0.00706 0.00682 0.00691 0.00679 -0.00003 -0.00002 -0.00003 -0.00012 -0.00012 -0.00012 -0.00005 -0.00005 -0.00006 3.84921 2.94949 2.89051 2.09010 2.08781 2.85591 2.09901 2.09307 2.08170 2.08111 2.58515 2.07794 2.70503 2.08138 2.93402 2.78570 2.09525 2.09453 2.08565 2.08556 2.08805 2.34251 1.93247 1.91213 1.91085 1.91568 1.92217 1.86948 1.95141 1.89212 1.91743 1.91398 1.91930 1.86750 1.94229 1.82433 1.82399 1.96840 1.96903 1.92509 2.16588 2.03956 2.07769 2.18757 2.06516 2.03046 1.97393 1.90922 1.91066 1.90696 1.90716 1.85192 1.93285 1.93292 1.92517 1.88638 1.89268 1.89259 3.19185 3.11577 3.13964 3.13161 -3.10445 -0.99246 1.04271 -0.98916 1.12284 -3.12518 1.05617 -3.11502 -1.07985 3.12934 1.08552 -1.11005 1.01614 -1.02768 3.05993 -1.03796 -3.08178 1.00583 -2.08011 1.04996 2.10381 -1.04930 0.05485 -3.09827 3.13503 -0.00866 0.00520 -3.13849 -0.28474 1.84748 -2.41625 2.85826 -1.29270 0.72675 1.04575 -1.04678 3.14111 -1.08399 3.10666 1.01137 -3.10640 1.08426 -1.01104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.016264 0.003952 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.347616e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 4 3 4 11 12 5 13 14 15 16 6 17 9 18 8 10 19 20 21 22 23 10 2.0369 1.5607 1.5296 1.106 1.1048 1.5113 1.1108 1.1076 1.1016 1.1013 1.368 1.0996 1.4315 1.1014 1.5526 1.4741 1.1088 1.1084 1.1037 1.1036 1.105 1.2396 -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 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 6 5 5 9 8 8 8 10 10 19 7 7 7 21 21 22 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 6 17 17 9 18 18 10 19 20 19 20 20 21 22 23 22 23 23 110.7234 109.5611 109.4843 109.7574 110.131 107.111 111.8129 108.415 109.8605 109.6586 109.9661 106.996 111.2834 104.525 104.5104 112.782 112.8173 110.2978 124.0976 116.8575 119.0419 125.3333 118.3277 116.3389 113.0944 109.3889 109.4745 109.2593 109.2741 106.1105 110.743 110.7477 110.3051 108.0826 108.443 108.4371 -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 A37 A38 A39 6 7 6 9 10 9 10 9 10 17 21 17 -1 -1 -2 182.8785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.5151 179.8886 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 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 13 13 14 14 3 3 17 17 5 5 5 18 18 18 10 10 10 19 19 19 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 6 17 6 17 6 17 9 18 9 18 8 19 20 8 19 20 21 22 23 21 22 23 21 22 -177.8406 -56.8315 59.7729 -56.6431 64.3659 -179.0296 60.5459 -178.445 -61.8406 179.3573 62.2573 -63.5382 58.2759 -58.8241 175.3804 -59.4105 -176.5104 57.6941 -119.2727 60.0852 120.4425 -60.1996 3.0534 -177.5887 179.6552 -0.4833 0.3104 -179.8281 -16.7209 105.4419 -138.8458 163.3751 -74.4621 41.2503 59.9187 -59.9748 179.9742 -62.1011 178.0054 57.9543 -177.9804 62.1261 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847059 0.000000 4.266921 1.531595 0.000000 1.948350 1.521317 2.541419 0.000000 5.368183 2.528361 1.502080 3.882037 0.000000 6.339167 3.564794 2.505846 4.845854 1.340055 0.000000 9.863386 7.223098 6.406776 8.682504 4.927973 4.089222 0.000000 9.960973 7.475453 6.873996 8.988738 5.380893 4.853532 1.519256 0.000000 7.496810 4.754923 3.815270 6.140333 2.410141 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-0.38608 0.34911 -0.18205 0.32438 -0.26840 -0.26588 -1.07447 0.01277 0.08138 0.41804 0.57343 -1.12068 -0.27892 0.23669 0.20663 -0.12579 0.35515 0.21647 -0.22808 -0.03406 1.87658 0.51349 1.35876 0.93403 0.70323 0.41335 -0.11993 -0.15103 0.35281 -0.10721 -0.17034 -0.13262 -0.07104 0.00190 -0.03451 -0.09909 -0.05636 0.08877 -0.03485 -0.00816 0.00281 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21152 0.76974 1.23549 1.08710 1.34576 0.44113 0.29808 0.53372 0.02914 0.02246 0.02649 1.17428 0.81422 0.72918 0.58820 0.83928 0.89476 0.94046 -0.00218 0.14287 0.19427 1.17423 0.81420 0.72683 0.64036 0.87319 0.89136 0.92977 0.09096 0.13755 0.19172 1.17438 0.81414 0.72515 0.81587 0.85116 0.81190 0.96225 0.10755 0.14062 0.32335 1.17444 0.81402 0.75881 0.47591 0.89833 0.83564 0.85505 0.01171 0.17726 0.14965 1.17434 0.81408 0.75671 0.48475 0.89882 0.86644 0.88328 0.08689 0.19077 0.15697 1.17420 0.81430 0.72950 0.61730 0.86691 0.90120 0.94153 0.13491 0.09743 0.18672 1.17422 0.81439 0.72888 0.66332 0.93108 0.86897 0.92239 0.21704 0.12948 0.21490 1.17443 0.81375 0.74606 0.32045 0.95529 0.82832 0.81956 0.02462 0.18587 0.19573 1.17450 0.81382 0.74836 0.29742 0.94357 0.81690 0.80173 -0.01619 0.17026 0.18870 0.51530 0.25148 0.51411 0.23994 0.51552 0.27162 0.51741 0.27628 0.51457 0.20285 0.51475 0.20058 0.51920 0.22674 0.51729 0.23959 0.51321 0.25023 0.51324 0.24955 0.51382 0.26011 0.51365 0.25815 0.51544 0.26714 -1.8878 -1.3192 -0.6645 2.3970 -74.4339 -71.5847 -69.9578 -10.4558 -2.5950 -1.7279 -2.4418 0.4074 2.0343 -10.4558 -2.5950 -1.7279 -295.8810 -44.1469 -9.2515 -49.6004 -45.3455 -12.0055 -49.2528 -16.2933 1.2476 -1.5631 -6250.5087 -501.8911 -170.1482 -345.9143 -122.2081 -150.6874 -10.1374 -70.3764 -11.0294 -1085.1979 -1026.4342 -110.3108 4.4969 -15.4328 -60.8151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.00029999999992 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958105 0.000000 4.385560 1.560728 0.000000 2.036869 1.529614 2.542661 0.000000 5.498265 2.544170 1.511300 3.888673 0.000000 6.530891 3.627261 2.544312 4.921892 1.368004 0.000000 10.172766 7.391119 6.552522 8.852496 5.081293 4.144367 0.000000 10.387565 7.739834 7.098965 9.253991 5.591396 4.962682 1.552633 0.000000 7.720593 4.845891 3.887580 6.239231 2.487072 1.431456 2.713510 3.603286 0.000000 8.827763 5.995751 5.101911 7.428332 3.655756 2.670235 1.474139 2.525729 1.239617 0.000000 3.097207 1.106048 2.194344 2.169531 2.767646 4.009527 7.393489 7.523529 5.033475 6.083577 0.000000 3.113323 1.104831 2.192447 2.173392 2.796501 3.575303 7.156309 7.529650 4.700409 5.798402 1.778503 0.000000 4.654141 2.182885 1.110776 2.743045 2.155770 3.257420 7.099627 7.596171 4.512816 5.683937 2.540428 3.096634 0.000000 4.700152 2.199374 1.107611 2.788059 2.157315 2.658634 6.802728 7.554426 4.089887 5.328618 3.109070 2.541934 1.783220 0.000000 2.547123 2.204129 2.841558 1.101591 4.230468 5.374992 9.299334 9.666849 6.689161 7.877781 2.539629 3.109619 2.586550 3.191810 0.000000 2.546713 2.204328 2.852298 1.101285 4.260501 5.066364 9.119146 9.679861 6.449505 7.666917 3.106769 2.538154 3.156279 2.648832 1.807768 0.000000 5.695950 2.888230 2.234881 4.294856 1.099603 2.130973 4.974014 5.185420 2.737464 3.690352 2.666817 3.220943 2.590236 3.127479 4.527494 4.888150 0.000000 6.644203 3.882247 2.752378 4.964371 2.124732 1.101415 4.716662 5.744420 2.158985 3.290808 4.517579 3.744500 3.514531 2.398759 5.479288 4.864910 3.099377 0.000000 10.902176 8.036673 7.036907 9.452219 5.595689 4.632008 1.108764 2.187014 3.256774 2.116762 8.065961 7.902412 7.466490 7.239879 9.815236 9.691179 5.519745 5.129313 0.000000 10.569207 7.871577 7.105492 9.317494 5.691317 4.628457 1.108370 2.187831 3.259083 2.116654 7.957508 7.498089 7.764976 7.243949 9.863141 9.499992 5.705857 5.026072 1.771968 0.000000 10.205593 7.539073 6.859303 9.032466 5.363536 4.939732 2.200598 1.103682 3.690566 2.803623 7.222678 7.479240 7.213578 7.424381 9.330599 9.542335 4.805736 5.835872 2.548047 3.108569 0.000000 9.846378 7.361743 6.930783 8.890661 5.464539 4.937081 2.200623 1.103636 3.693274 2.804098 7.100524 7.047442 7.525127 7.429118 9.381825 9.347081 5.020340 5.745472 3.108127 2.549351 1.786693 0.000000 11.464320 8.840002 8.197399 10.355976 6.688796 6.015637 2.195970 1.104956 4.624707 3.470559 8.613101 8.608002 8.684448 8.630918 10.770767 10.774816 6.282523 6.744072 2.515306 2.516249 1.791831 1.791727 0.000000 2.8452666 0.1645994 0.1583753 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3655 NPrTT= 17812 LenC2= 3312 LenP2D= 11143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.42D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -363.330262509759 -363.405268325358 -0.075005815599 -363.543414851576 -0.138146526218 -363.545518872402 -0.002104020826 -363.550116772261 -0.004597899859 -363.550906464739 -0.000789692478 -363.550947360792 -0.000040896053 -363.550953501643 -0.000006140851 -363.550954173745 -0.000000672102 -363.550954188815 -0.000000015071 -363.550954189309 -0.000000000493 -363.550954189400 -0.000000000091 -363.550954189407 -0.000000000007 -363.550954189 13 3.532412491201e+02 -1.686059248896e+03 5.450619240455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 939524096 MDV= 906419334 LenX= 906419334 LenY= 906402764 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.42718788e-01 -5.19023521e-01 -2.61431188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017430122 0.018880699 0.005690055 -0.002040735 0.006046112 0.000785262 -0.002012908 -0.005776625 -0.000299056 -0.011675602 -0.012280994 -0.004991373 0.023999014 0.003257505 -0.009986921 -0.017365180 -0.000657697 0.006727703 0.007775863 -0.004599241 0.001638307 -0.003122622 0.011348546 -0.004862121 0.059037555 -0.020634710 0.005206047 -0.069482711 0.015501054 0.000481382 0.000705243 0.004608086 -0.003670626 -0.001282007 0.001791044 0.004559221 0.004338008 -0.002840828 -0.007957842 -0.000897818 -0.005749513 0.004615309 0.002209241 -0.002598675 -0.004809311 0.001048013 -0.003811554 0.003893714 -0.002747757 0.005294504 -0.004198833 0.003123001 -0.006633420 0.006111196 -0.004106750 -0.006237668 -0.002915970 -0.002889534 -0.001815175 0.006918543 0.001934004 0.000253869 -0.005051852 0.002720844 0.003720540 0.002770000 -0.006697285 0.002934139 -0.000652835 0.069482711 0.013199855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -363.559905857617 -363.560014303786 -0.000108446170 -363.560014162011 0.000000141775 -363.560014392022 -0.000000230011 -363.560014477467 -0.000000085445 -363.560014481787 -0.000000004320 -363.560014482543 -0.000000000756 -363.560014482582 -0.000000000038 -363.560014482582 -0.000000000001 -363.560014483 9 3.526027896676e+02 -1.669798255907e+03 5.372848792848e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 939524096 MDV= 906419334 LenX= 906419334 LenY= 906402764 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21344 0.76840 1.19797 1.11897 1.33482 0.43174 0.35302 0.54176 0.02941 0.02301 0.02865 1.17432 0.81425 0.72886 0.60353 0.82974 0.88748 0.93800 -0.00152 0.13487 0.20317 1.17428 0.81423 0.72533 0.65668 0.86359 0.88210 0.92269 0.09327 0.13736 0.19007 1.17449 0.81413 0.72926 0.81452 0.82610 0.79761 0.95082 0.10886 0.17295 0.29083 1.17448 0.81407 0.75799 0.48999 0.88919 0.83919 0.83758 0.00838 0.17421 0.16023 1.17438 0.81413 0.75551 0.49760 0.88882 0.86470 0.86727 0.07574 0.18430 0.16797 1.17425 0.81431 0.72720 0.63745 0.85710 0.89503 0.93174 0.13055 0.10939 0.17765 1.17427 0.81441 0.72780 0.67827 0.92384 0.86106 0.91278 0.21338 0.14130 0.20945 1.17446 0.81384 0.74789 0.34491 0.93845 0.81724 0.81108 0.01281 0.19243 0.20633 1.17454 0.81390 0.75136 0.33451 0.93094 0.80486 0.79014 -0.02404 0.17999 0.19868 0.51166 0.25695 0.51094 0.24531 0.50941 0.28358 0.51279 0.27853 0.51094 0.21317 0.51133 0.20995 0.51400 0.24135 0.51059 0.26140 0.50763 0.25833 0.50785 0.25780 0.51032 0.26421 0.51023 0.26292 0.51091 0.27358 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 Br C C C C C C C C C H H H H H H H H H H H H H -0.041190 -0.312698 -0.459599 -0.679576 -0.145294 -0.290419 -0.454681 -0.656567 -0.059424 0.045107 0.231388 0.243751 0.207011 0.208677 0.275893 0.278718 0.244659 0.228009 0.234036 0.234352 0.225473 0.226854 0.215517 0.00000 -9.17945644e-01 -5.41089424e-01 -2.72876062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3332 -1.3753 -0.6936 2.7958 -76.2814 -71.4963 -70.5479 -11.0427 -3.5185 -1.8413 -3.5062 1.2789 2.2273 -11.0427 -3.5185 -1.8413 -336.1310 -43.1042 -10.5752 -53.6555 -46.7551 -14.5168 -52.5399 -15.2790 0.6878 -1.2105 -6791.9945 -480.7056 -175.3109 -348.4831 -159.9413 -137.0244 -13.0236 -91.6645 -12.8603 -1152.0349 -1101.9067 -108.1073 4.3429 -21.2492 -54.7287 0 -363.5600145 4.403E-9 8.832E-6 -2.6067869,0.9508207,1.6559663,-8.209951,-2.615897,-1.3689295 C01 [X(C9H13Br1)] -0.9179456 -0.5410894 -0.2728761 @ 0.000008442 0.000009515 0.000004936 0.000034524 0.000019843 0.000013500 -0.000020674 -0.000028748 -0.000005204 -0.000024914 -0.000012258 -0.000003862 0.000000143 0.000002332 -0.000005151 0.000000064 -0.000001803 -0.000003649 -0.000002505 0.000007232 -0.000010507 0.000000532 -0.000011628 0.000003574 -0.000009629 0.000009398 0.000009625 0.000012076 -0.000002668 0.000000688 -0.000002263 -0.000002834 0.000002493 -0.000004968 -0.000003304 -0.000001227 0.000001443 0.000014408 0.000006940 0.000001167 -0.000001355 -0.000002346 0.000001754 -0.000000019 0.000004629 0.000002196 0.000004476 0.000002502 0.000000148 -0.000009759 -0.000006043 0.000000663 0.000001835 0.000000779 -0.000000211 0.000001081 0.000000627 0.000000975 0.000001357 -0.000001798 0.000000133 0.000001996 -0.000002288 -0.000000376 0.000000742 -0.000004517 0.000001280 0.000000161 -0.000003701 188.00029999999992 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000100834 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15674.inp" -scrdir="/scratch/" chk=000100834-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 000100834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 3 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000101 0.000032 0.115640 0.035920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.097547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 416.3505636504 127 287 127 37 37 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 23 23 23 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 0 188.00029999999992 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.958105 0.000000 4.385560 1.560728 0.000000 2.036869 1.529615 2.542661 0.000000 5.498265 2.544170 1.511300 3.888673 0.000000 6.530892 3.627261 2.544312 4.921892 1.368005 0.000000 10.172766 7.391119 6.552522 8.852496 5.081293 4.144367 0.000000 10.387565 7.739834 7.098965 9.253991 5.591396 4.962682 1.552633 0.000000 7.720593 4.845891 3.887580 6.239231 2.487072 1.431457 2.713509 3.603285 0.000000 8.827763 5.995751 5.101911 7.428332 3.655756 2.670235 1.474138 2.525728 1.239617 0.000000 3.097206 1.106047 2.194344 2.169531 2.767647 4.009528 7.393490 7.523529 5.033476 6.083577 0.000000 3.113323 1.104831 2.192446 2.173392 2.796501 3.575303 7.156309 7.529650 4.700409 5.798402 1.778502 0.000000 4.654141 2.182885 1.110775 2.743045 2.155769 3.257420 7.099627 7.596170 4.512816 5.683937 2.540428 3.096633 0.000000 4.700152 2.199374 1.107611 2.788059 2.157315 2.658634 6.802728 7.554426 4.089888 5.328618 3.109070 2.541934 1.783220 0.000000 2.547123 2.204129 2.841558 1.101591 4.230468 5.374992 9.299334 9.666848 6.689162 7.877781 2.539629 3.109618 2.586550 3.191810 0.000000 2.546714 2.204328 2.852298 1.101285 4.260501 5.066364 9.119147 9.679861 6.449506 7.666917 3.106769 2.538153 3.156279 2.648832 1.807768 0.000000 5.695950 2.888230 2.234881 4.294856 1.099603 2.130973 4.974014 5.185420 2.737464 3.690352 2.666817 3.220943 2.590236 3.127480 4.527494 4.888151 0.000000 6.644204 3.882247 2.752379 4.964372 2.124733 1.101415 4.716662 5.744419 2.158985 3.290808 4.517580 3.744501 3.514531 2.398759 5.479289 4.864910 3.099378 0.000000 10.902176 8.036673 7.036908 9.452220 5.595689 4.632008 1.108764 2.187014 3.256773 2.116763 8.065962 7.902412 7.466490 7.239880 9.815236 9.691179 5.519745 5.129313 0.000000 10.569207 7.871578 7.105493 9.317494 5.691318 4.628458 1.108370 2.187831 3.259083 2.116655 7.957508 7.498090 7.764976 7.243950 9.863142 9.499993 5.705857 5.026072 1.771968 0.000000 10.205593 7.539073 6.859303 9.032467 5.363536 4.939732 2.200598 1.103682 3.690565 2.803623 7.222678 7.479241 7.213578 7.424382 9.330599 9.542335 4.805737 5.835872 2.548046 3.108569 0.000000 9.846378 7.361742 6.930783 8.890660 5.464539 4.937081 2.200623 1.103637 3.693273 2.804098 7.100524 7.047442 7.525126 7.429118 9.381825 9.347081 5.020340 5.745471 3.108127 2.549351 1.786693 0.000000 11.464320 8.840002 8.197400 10.355976 6.688797 6.015637 2.195971 1.104957 4.624707 3.470559 8.613102 8.608002 8.684448 8.630919 10.770767 10.774816 6.282523 6.744072 2.515306 2.516249 1.791831 1.791728 0.000000 C9H13Br 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 0 188.00029999999992 AuxInfo=1/0/N:8,7,10,9,6,5,3,2,4,1/CRV:3.2,4.2,5.3,6.3/rA:23BrCCCC3C3CCC2C2HHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;;s7;s6;s7s9;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.8452659 0.1645994 0.1583753 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= 3655 NPrTT= 17812 LenC2= 3312 LenP2D= 11143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 1.42D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -363.362817507165 -363.425745309740 -0.062927802575 -363.549441525369 -0.123696215629 -363.551100666952 -0.001659141583 -363.558654218344 -0.007553551392 -363.559923428101 -0.001269209757 -363.560022268168 -0.000098840067 -363.560030231643 -0.000007963475 -363.560031387310 -0.000001155667 -363.560031414257 -0.000000026947 -363.560031415704 -0.000000001447 -363.560031415857 -0.000000000153 -363.560031415864 -0.000000000007 -363.560031416 13 3.526027751835e+02 -1.669798262162e+03 5.372848919117e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153487. IVT= 68719 IEndB= 68719 NGot= 939524096 MDV= 906419122 LenX= 906419122 LenY= 906402552 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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=34091663. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.39D-09 XBig12= 3.88D+02 1.32D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.63D-15 1.39D-09 XBig12= 2.12D+02 3.52D+00. 69 vectors produced by pass 2 Test12= 4.63D-15 1.39D-09 XBig12= 6.33D-01 8.85D-02. 69 vectors produced by pass 3 Test12= 4.63D-15 1.39D-09 XBig12= 1.08D-04 1.81D-03. 31 vectors produced by pass 4 Test12= 4.63D-15 1.39D-09 XBig12= 6.05D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 4.63D-15 1.39D-09 XBig12= 2.72D-13 7.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 313 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.288 1.743 92.349 9.024 -0.999 75.745 328.889 2.580 148.680 32.035 -0.834 128.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.100S 2017-07-25T04:29:28.000+02:00 -9.95476 -9.92444 -9.92303 -9.91565 -9.91483 -9.91446 -9.90703 -9.90320 -9.89322 -0.76179 -0.73833 -0.72210 -0.69669 -0.65439 -0.61594 -0.57532 -0.54967 -0.52015 -0.46112 -0.43493 -0.42092 -0.40850 -0.40370 -0.38257 -0.37166 -0.35481 -0.34748 -0.32733 -0.32109 -0.31925 -0.31479 -0.30694 -0.28020 -0.23980 -0.23838 -0.22495 -0.19772 -0.05803 -0.04961 0.01355 0.04010 0.04299 0.04945 0.07564 0.08467 0.09550 0.10477 0.11299 0.11766 0.13264 0.14299 0.15393 0.15932 0.16563 0.16848 0.17191 0.17869 0.18555 0.18890 0.19946 0.20401 0.20705 0.21498 0.24134 0.26324 0.26869 0.27167 0.28027 0.28579 0.28788 0.29934 0.30838 0.31505 0.32603 0.35153 0.36037 0.36334 0.38723 0.39816 0.40151 0.41032 0.42933 0.44602 0.46093 0.46457 0.47006 0.47954 0.50504 0.54002 0.54851 0.55298 0.59988 0.65126 0.65940 0.73523 0.84072 0.86154 0.88347 0.89933 0.94387 0.94971 0.96993 1.00474 1.02531 1.04820 1.05887 1.08343 1.08773 1.09271 1.11342 1.13126 1.15637 1.17972 1.26662 1.29816 1.34993 1.39057 6.46336 22.33275 22.47451 22.52533 22.56822 22.60409 22.63536 22.65200 22.71667 22.83501 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 Br C C C C C C C C C H H H H H H H H H H H H H -0.041188 -0.312690 -0.459603 -0.679584 -0.145309 -0.290421 -0.454636 -0.656586 -0.059431 0.045075 0.231381 0.243762 0.207024 0.208681 0.275894 0.278712 0.244668 0.228020 0.234032 0.234343 0.225479 0.226862 0.215517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C -0.041188 0.162453 -0.043898 -0.124978 0.099358 -0.062400 0.013738 0.011271 -0.059431 0.045075 0.00000 -9.65666003e-01 4.87569731e-01 1.99240944e-01 2.05288417e+02 1.74319106e+00 9.23491196e+01 9.02370259e+00 -9.99475421e-01 7.57448948e+01 -13.8625 -4.9120 -0.0004 0.0001 0.0005 4.7098 13.5029 30.7920 48.7208 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 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