Gaussian 09 GINC-KIMIK2032 CBGUSER 000267870 EM64L-G09RevD.01 2-Mar-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 252.00119999999987 0 1 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8041.inp" -scrdir="/scratch/" chk=000267870.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 000267870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 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 R23 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 11 12 13 13 13 14 14 14 10 11 14 5 5 8 9 19 20 8 10 13 12 10 11 12 15 16 17 18 21 22 23 1.8951 1.391 1.4538 1.225 1.2228 1.4611 1.3682 1.0136 1.0086 1.419 1.4025 1.482 1.4188 1.4139 1.4405 1.3749 1.0989 1.097 1.1071 1.1077 1.0966 1.0926 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 9 9 19 8 8 10 5 5 7 6 6 10 1 1 7 2 2 9 8 8 11 7 7 7 16 16 17 2 2 2 21 21 22 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 8 8 19 20 20 10 13 13 7 12 12 10 11 11 7 9 9 9 12 12 11 15 15 16 17 18 17 18 18 21 22 23 22 23 23 113.9388 123.3409 117.3033 119.3556 118.606 123.0348 116.7682 117.6267 120.7433 121.63 122.7214 116.1208 121.1577 121.8782 120.4503 117.6602 123.2965 114.0504 122.6513 115.8864 123.0129 120.8867 120.0118 119.3302 120.6575 115.3288 111.4331 111.1307 106.9432 106.9984 104.3017 101.9346 110.337 110.2559 111.6216 110.897 111.4208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 3 3 4 4 19 19 20 20 10 10 13 13 8 8 13 13 8 8 8 10 10 10 5 5 7 7 6 6 11 11 6 6 10 10 2 2 9 9 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 9 12 21 22 23 7 12 7 12 10 11 10 11 5 12 5 12 1 9 1 9 16 17 18 16 17 18 11 15 11 15 1 7 1 7 2 12 2 12 8 15 8 15 -115.2158 70.065 178.5909 59.9059 -63.5951 176.9507 -3.1485 -2.8884 177.0124 174.7269 -6.5237 9.587 -171.6636 -179.9076 0.1965 0.0928 -179.8031 179.6855 0.2008 -0.3149 -179.7996 -178.4756 -56.323 59.5405 1.5247 123.6774 -120.4591 179.344 -0.8881 -0.7536 179.0144 -0.7992 178.7292 -179.582 -0.0536 5.8474 -179.3123 -175.3516 -0.5113 175.37 -4.3948 0.9069 -178.8579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 5151 NPrTT= 26184 LenC2= 4838 LenP2D= 16701. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 1.83D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.00885 0.00997 0.01270 0.01535 0.01581 0.01799 0.01832 0.01928 0.01980 0.01997 0.02079 0.02098 0.02152 0.02313 0.07265 0.07505 0.09466 0.10022 0.10573 0.14041 0.15744 0.15884 0.16005 0.16011 0.16045 0.16112 0.16264 0.16363 0.18682 0.22621 0.23550 0.24312 0.24985 0.25010 0.25142 0.25702 0.26603 0.29822 0.32813 0.32857 0.33560 0.33854 0.33955 0.34075 0.34153 0.34495 0.34742 0.35666 0.38247 0.38820 0.41498 0.42503 0.45030 0.45395 0.46226 0.47616 0.49476 0.50908 0.54170 0.63982 0.68454 0.93425 RFO step: Lambda=-8.49029672D-08. 1 2 3 0.00124068 0.00000162 0.00000000 0.00000104 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.73603 2.65181 2.77360 2.45954 2.44951 2.78045 2.59585 1.92417 1.92279 2.70813 2.68221 2.86393 2.68719 2.69216 2.71809 2.62546 2.06276 2.07684 2.08369 2.08496 2.07740 2.09026 2.09022 2.04436 2.13350 2.05459 2.09509 2.06466 2.10912 2.10941 2.00837 2.15292 2.12186 2.14139 2.00235 2.13944 2.17493 2.06142 2.04684 2.10789 2.00413 2.17116 1.97729 2.19912 2.10677 2.09378 2.04704 2.14236 1.93800 1.93674 1.93671 1.90576 1.90307 1.84076 1.83802 1.93384 1.93453 1.92017 1.91976 1.91631 -3.14045 0.00255 3.13780 1.06218 -1.06989 3.09425 -0.04794 -0.05178 3.08922 -3.13968 0.00081 0.00180 -3.14089 3.13465 -0.00630 -0.01512 3.12712 -3.13781 0.00219 0.01180 -3.13139 -3.07943 -0.95641 1.08417 0.05347 2.17650 -2.06611 -3.13572 0.00620 0.00528 -3.13599 0.00023 -3.13985 -3.14027 0.00284 -0.00175 3.13852 3.13882 -0.00410 3.14033 -0.00161 0.00024 3.14149 0.00002 0.00002 0.00005 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00005 -0.00001 0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00005 0.00008 0.00005 0.00011 0.00000 0.00002 0.00003 0.00000 0.00010 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00005 0.00005 -0.00005 0.00012 -0.00003 -0.00009 0.00002 0.00006 -0.00009 0.00003 -0.00011 0.00008 0.00001 -0.00001 -0.00001 -0.00010 0.00002 0.00008 0.00014 -0.00006 -0.00009 0.00019 -0.00013 -0.00005 0.00004 0.00008 -0.00012 0.00003 0.00004 0.00002 -0.00005 0.00000 -0.00004 0.00008 0.00009 -0.00004 -0.00012 0.00006 -0.00007 0.00223 0.00237 -0.00048 -0.00043 -0.00038 0.00001 -0.00001 -0.00014 -0.00015 -0.00005 -0.00014 -0.00003 -0.00011 -0.00004 -0.00002 0.00003 0.00005 -0.00003 -0.00003 -0.00009 -0.00010 -0.00023 -0.00025 -0.00026 -0.00016 -0.00017 -0.00019 -0.00004 -0.00019 -0.00006 -0.00021 0.00007 0.00007 0.00015 0.00016 -0.00002 -0.00015 -0.00010 -0.00023 0.00004 0.00020 0.00019 0.00035 0.00003 0.00007 0.00008 -0.00009 -0.00006 0.00002 -0.00002 0.00000 0.00000 0.00010 -0.00004 -0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00016 0.00015 0.00001 -0.00003 -0.00001 0.00005 0.00006 0.00001 -0.00007 0.00003 0.00011 -0.00014 0.00003 0.00002 -0.00006 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00005 0.00004 -0.00006 0.00001 0.00005 0.00003 0.00003 0.00000 -0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00006 -0.00007 0.00006 0.00052 0.00054 0.00014 0.00010 0.00005 -0.00013 -0.00019 -0.00014 -0.00020 -0.00007 0.00008 0.00008 0.00023 -0.00005 0.00001 -0.00001 0.00005 0.00013 -0.00001 0.00010 -0.00004 0.00013 0.00018 0.00016 0.00017 0.00022 0.00020 0.00008 0.00010 0.00002 0.00004 -0.00002 0.00011 -0.00016 -0.00003 -0.00005 -0.00007 0.00008 0.00006 -0.00008 -0.00010 -0.00006 -0.00008 0.00006 0.00007 0.00013 -0.00001 -0.00001 0.00013 -0.00002 0.00002 0.00003 0.00010 0.00007 0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00005 -0.00004 0.00012 -0.00008 -0.00001 0.00005 -0.00004 0.00009 -0.00010 0.00001 0.00004 0.00010 -0.00014 -0.00007 0.00005 0.00002 0.00011 -0.00006 -0.00005 0.00015 -0.00015 0.00000 0.00008 0.00002 -0.00010 0.00008 0.00007 0.00005 -0.00005 -0.00007 -0.00009 0.00007 0.00005 -0.00003 -0.00006 -0.00001 -0.00001 0.00276 0.00292 -0.00034 -0.00033 -0.00032 -0.00013 -0.00020 -0.00028 -0.00035 -0.00012 -0.00006 0.00006 0.00011 -0.00009 -0.00001 0.00002 0.00010 0.00010 -0.00004 0.00000 -0.00014 -0.00010 -0.00006 -0.00010 0.00001 0.00005 0.00001 0.00004 -0.00010 -0.00004 -0.00017 0.00005 0.00019 -0.00001 0.00013 -0.00007 -0.00022 -0.00002 -0.00017 -0.00004 0.00010 0.00013 0.00027 3.73609 2.65188 2.77373 2.45953 2.44949 2.78059 2.59583 1.92419 1.92282 2.70822 2.68228 2.86397 2.68725 2.69215 2.71810 2.62544 2.06275 2.07684 2.08370 2.08498 2.07742 2.09028 2.09025 2.04431 2.13346 2.05471 2.09500 2.06465 2.10918 2.10936 2.00846 2.15282 2.12187 2.14143 2.00246 2.13930 2.17486 2.06147 2.04686 2.10800 2.00407 2.17111 1.97744 2.19897 2.10676 2.09386 2.04706 2.14226 1.93808 1.93680 1.93676 1.90571 1.90300 1.84067 1.83809 1.93389 1.93449 1.92011 1.91976 1.91630 -3.13770 0.00547 3.13746 1.06185 -1.07021 3.09412 -0.04814 -0.05205 3.08887 -3.13980 0.00075 0.00186 -3.14078 3.13456 -0.00631 -0.01510 3.12721 -3.13770 0.00215 0.01180 -3.13154 -3.07953 -0.95647 1.08407 0.05348 2.17655 -2.06610 -3.13569 0.00610 0.00524 -3.13616 0.00028 -3.13966 -3.14027 0.00297 -0.00182 3.13829 3.13880 -0.00427 3.14028 -0.00151 0.00037 -3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000021 0.005385 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.445709e-07 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 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 11 12 13 13 13 14 14 14 10 11 14 5 5 8 9 19 20 8 10 13 12 10 11 12 15 16 17 18 21 22 23 1.977 1.4033 1.4677 1.3015 1.2962 1.4714 1.3737 1.0182 1.0175 1.4331 1.4194 1.5155 1.422 1.4246 1.4384 1.3893 1.0916 1.099 1.1026 1.1033 1.0993 1.1061 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 3 3 4 9 9 19 8 8 10 5 5 7 6 6 10 1 1 7 2 2 9 8 8 11 7 7 7 16 16 17 2 2 2 21 21 22 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 4 8 8 19 20 20 10 13 13 7 12 12 10 11 11 7 9 9 9 12 12 11 15 15 16 17 18 17 18 18 21 22 23 22 23 23 117.1333 122.2406 117.7192 120.0396 118.2961 120.8438 120.86 115.0711 123.3534 121.5738 122.6927 114.7265 122.5808 124.6141 118.1107 117.2752 120.7735 114.8282 124.3983 113.2906 126.0005 120.7088 119.9646 117.287 122.7484 111.0391 110.9668 110.9654 109.1921 109.0377 105.4679 105.3107 110.8011 110.8401 110.0176 109.9944 109.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 11 11 11 3 3 4 4 19 19 20 20 10 10 13 13 8 8 13 13 8 8 8 10 10 10 5 5 7 7 6 6 11 11 6 6 10 10 2 2 9 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 14 14 14 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 9 12 21 22 23 7 12 7 12 10 11 10 11 5 12 5 12 1 9 1 9 16 17 18 16 17 18 11 15 11 15 1 7 1 7 2 12 2 12 8 15 8 -179.9348 0.1461 179.7829 60.8587 -61.3002 177.2874 -2.7466 -2.9666 176.9993 -179.8901 0.0467 0.1032 -179.9599 179.6021 -0.3611 -0.8661 179.1707 -179.783 0.1254 0.676 -179.4156 -176.4385 -54.798 62.1183 3.0637 124.7042 -118.3795 -179.6637 0.355 0.3023 -179.679 0.0133 -179.9 -179.924 0.1628 -0.1001 179.8238 179.8414 -0.2347 179.9275 -0.0923 0.0139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.00119999999987 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.176523 0.000000 6.483447 4.930571 0.000000 5.603615 5.974083 2.154673 0.000000 5.439235 4.874098 1.225026 1.222819 0.000000 2.963922 2.744908 6.256581 6.388065 5.650727 0.000000 2.911396 4.227538 3.604214 2.831132 2.527869 3.722631 0.000000 4.205634 3.715660 2.297334 2.319923 1.461149 4.192165 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0.02891 -0.05552 0.13617 -0.03326 -0.04209 -0.03763 -0.04094 0.00835 0.01345 -0.01333 0.00694 0.20505 0.15805 -0.04317 0.07708 -0.41978 -0.70515 -0.79707 -0.58779 -0.39447 -0.55866 -0.42803 -0.52204 0.07107 -0.30552 0.06215 -1.22370 0.64811 0.68301 -0.35188 -0.13720 -0.65239 0.06045 -0.03242 0.25713 0.03049 -0.10193 0.16690 0.02568 -0.18010 0.03899 0.07906 -0.00660 -0.09210 -0.05980 0.37600 0.07537 0.07479 0.11670 0.15037 0.11972 -0.15249 0.06498 -0.14722 -0.12223 -0.06372 0.15342 0.12427 -0.13044 -0.01511 0.21517 -0.09035 -0.07251 0.05845 -0.01903 0.07518 -0.15798 -0.04949 -0.01434 -0.09129 -0.27134 0.08421 0.04594 -0.17037 0.57042 -0.83750 -1.22356 0.42531 -0.15969 -0.04336 -0.20470 -0.09506 0.20436 0.16095 -0.90925 -1.36347 -1.00842 1.01468 0.21754 -0.48520 -0.07727 1.10982 0.12902 -0.62917 -0.06345 0.05886 -0.04734 -0.07836 0.03107 0.04679 0.05576 -0.01468 -0.00251 -0.18847 0.08115 0.01994 0.02749 -0.00423 -0.00136 0.01197 -0.00055 0.01040 -0.00355 0.01296 0.00534 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.21239 0.79850 1.34930 0.97001 1.35925 0.50636 0.18143 0.54600 0.01864 0.01046 0.02072 1.13227 0.85946 0.93720 0.91080 1.14561 1.17499 1.13056 0.33677 0.31593 0.36240 1.13258 0.85896 0.97886 0.90525 1.37279 0.91955 1.06458 0.43392 0.17123 0.36653 1.13258 0.85895 0.97881 0.91163 1.06673 1.23794 1.05447 0.25789 0.32805 0.36854 1.15948 0.83053 0.89900 0.55922 1.01640 0.98082 0.99107 0.16547 0.06821 0.30107 1.15903 0.83132 0.81740 0.75559 0.96789 1.00800 1.18716 0.20188 0.19383 0.53047 1.17436 0.81388 0.76050 0.34093 0.92398 0.91344 0.76035 -0.07301 -0.26453 0.15883 1.17425 0.81392 0.75068 0.40763 0.80537 0.91262 0.89464 -0.04474 -0.17623 0.23466 1.17437 0.81391 0.76767 0.30749 0.86130 0.92814 0.79092 -0.08534 -0.21686 0.16108 1.17432 0.81392 0.72327 0.79566 0.93619 0.76481 0.89848 0.30048 -0.06392 0.32252 1.17430 0.81396 0.76165 0.29791 0.85402 0.85801 0.86743 0.02936 -0.16137 0.21300 1.17430 0.81398 0.74821 0.57130 0.91314 0.96380 0.76949 0.22066 0.20726 0.22878 1.17413 0.81426 0.72299 0.73053 0.90266 0.91915 0.93414 0.15254 0.21515 0.24237 1.17435 0.81427 0.75182 0.68134 0.96193 0.87253 0.80957 0.19901 0.14366 0.11484 0.50104 0.20518 0.51158 0.25386 0.50222 0.24046 0.50172 0.23749 0.48968 0.17580 0.49021 0.18843 0.51507 0.24711 0.51814 0.25402 0.51807 0.24680 6.2156 1.4208 -0.9120 6.4408 -89.5918 -88.5287 -91.4752 -7.1873 -2.9463 3.5448 0.2734 1.3365 -1.6100 -7.1873 -2.9463 3.5448 62.6097 -95.1812 10.3238 18.9021 -6.2196 1.8080 -21.5163 -38.5270 -0.0619 13.1718 -2142.8932 -2040.7713 -147.5196 -94.8579 -12.5996 -94.9185 -23.1743 -3.8286 -34.2210 -670.2994 -381.8451 -389.5480 18.0038 -11.9457 -20.8847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.00119999999987 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.240304 0.000000 6.627227 4.995487 0.000000 5.715229 6.101088 2.274691 0.000000 5.514190 4.924871 1.301534 1.296223 0.000000 3.106816 2.641574 6.300792 6.494406 5.672061 0.000000 2.965582 4.285533 3.699343 2.896138 2.548805 3.786626 0.000000 4.267389 3.762417 2.374946 2.398867 1.471353 4.206746 1.433079 0.000000 2.881576 2.373646 4.981298 5.130672 4.301547 1.373664 2.515724 2.834107 0.000000 1.977020 3.678378 4.778538 4.302604 3.791391 2.477864 1.419365 2.406689 1.424628 0.000000 4.234683 1.403279 4.064363 4.821577 3.729924 2.411997 2.887629 2.434306 1.438354 2.444689 0.000000 4.775947 2.488249 2.675827 3.632303 2.436657 3.688091 2.504097 1.421999 2.457667 2.801631 1.389333 0.000000 3.250114 5.799765 4.358973 2.713349 3.061228 5.039262 1.515528 2.595907 3.897565 2.562035 4.403035 3.907041 0.000000 6.605763 1.467728 4.829713 6.416906 5.141267 4.108629 5.200564 4.316179 3.725559 4.892573 2.449910 2.895035 6.693356 0.000000 5.867030 2.813052 2.236863 3.858540 2.564189 4.591150 3.464166 2.153325 3.465620 3.891724 2.182320 1.091566 4.748797 2.629778 0.000000 2.601363 6.245094 5.429549 3.794553 4.139049 5.006404 2.168081 3.495029 4.084306 2.660259 4.898337 4.671409 1.099018 7.300939 5.611163 0.000000 4.042550 6.292084 4.231559 2.426374 2.991271 5.739176 2.169923 2.889848 4.559801 3.313603 4.906091 4.241802 1.102642 7.066901 4.953173 1.794547 0.000000 3.962646 6.301292 4.340070 2.481459 3.074463 5.701268 2.170413 2.936189 4.537609 3.278566 4.915928 4.280184 1.103314 7.096398 5.009036 1.793375 1.755571 0.000000 4.120811 2.215501 6.621135 7.119080 6.170612 1.018226 4.576626 4.749057 2.061501 3.374345 2.561229 3.946016 5.922966 3.604783 4.678082 5.973206 6.583009 6.553896 0.000000 2.625542 3.656894 7.058676 6.981959 6.300664 1.017495 4.134376 4.832348 2.086971 2.721053 3.348123 4.533464 5.170222 5.122787 5.500010 4.917557 5.914894 5.859634 1.770575 0.000000 7.282891 2.053001 5.905320 7.514327 6.240322 4.501356 6.177902 5.380457 4.425940 5.714906 3.329034 3.965520 7.686272 1.099315 3.723803 8.226929 8.088912 8.113368 3.781800 5.473943 0.000000 6.897647 2.128568 4.446398 6.169186 4.887024 4.629323 5.241380 4.234327 4.089413 5.111204 2.761114 2.875191 6.677927 1.106119 2.416101 7.352707 6.879949 7.144373 4.227759 5.630586 1.806784 0.000000 6.902953 2.129036 4.467484 6.154192 4.888862 4.630020 5.248209 4.239140 4.092679 5.116893 2.764850 2.879887 6.689374 1.106095 2.420869 7.379521 7.110463 6.922777 4.226650 5.631261 1.806508 1.809884 0.000000 0.6084694 0.3925022 0.2393427 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= 157 157 157 157 157 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 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= 5151 NPrTT= 26184 LenC2= 4835 LenP2D= 16612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 2.01D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -657.565941550050 -657.689669708046 -0.123728157996 -657.870549965956 -0.180880257909 -657.883638120011 -0.013088154056 -657.894676070040 -0.011037950029 -657.897061269507 -0.002385199467 -657.898326496109 -0.001265226602 -657.898445674802 -0.000119178693 -657.898456734726 -0.000011059924 -657.898456918815 -0.000000184089 -657.898457015968 -0.000000097153 -657.898457019861 -0.000000003893 -657.898457020480 -0.000000000619 -657.898457020506 -0.000000000025 -657.898457020524 -0.000000000018 -657.898457021 15 6.470352089315e+02 -3.278801183257e+03 1.101027516532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.44539783e+00 5.58989086e-01 -3.58808273e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002531177 0.030433107 -0.000861313 0.006623324 0.004621108 0.007798289 -0.000047410 -0.097520965 -0.001821643 -0.080736285 0.053701224 -0.002019580 0.062646885 0.028604740 0.003087794 0.012870452 -0.011863787 0.003927098 -0.003951689 0.001307356 -0.000089614 0.020310885 -0.002036267 0.000721991 -0.000124574 -0.005828124 -0.001789377 0.000682548 -0.018460929 0.000549784 0.002900007 0.019735656 0.006216060 -0.013135827 -0.008424751 -0.001914659 -0.023443521 0.015622083 -0.001516364 0.009519320 -0.007434128 0.008112121 -0.000592243 0.004205760 0.000558215 0.007316137 0.000908699 0.000364723 0.001167254 0.000289175 0.001962180 0.001376677 0.000305482 -0.002097012 0.001675351 -0.006884739 0.000425156 -0.003617681 0.008721529 -0.001417878 0.002869042 -0.006000637 -0.006924771 0.001692059 0.002120475 -0.008873171 -0.003469533 -0.006122067 -0.004398030 0.097520965 0.020155685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.926861128957 -657.926869848778 -0.000008719822 -657.926869740553 0.000000108225 -657.926869899055 -0.000000158501 -657.926869891914 0.000000007141 -657.926869913359 -0.000000021445 -657.926869914223 -0.000000000864 -657.926869914255 -0.000000000032 -657.926869914264 -0.000000000009 -657.926869914263 0.000000000002 -657.926869914 10 6.461246142827e+02 -3.251813768187e+03 1.088175544571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 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 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 -18.822298 -18.780668 -18.778675 -14.194231 -14.039914 -9.992401 -9.990845 -9.978433 -9.971214 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2.175826 1.447974 1.173063 1.894740 1.151281 1.835100 1.715216 1.173472 2.333163 1.676987 1.138981 1.932141 1.710954 1.554185 2.047006 1.269557 1.977624 1.351760 1.366164 1.659016 1.299915 1.917450 1.483844 1.991747 1.663309 1.463106 2.409162 2.591400 2.460830 1.577301 2.502198 1.652383 1.922701 1.888569 1.796982 1.073763 1.760116 1.853013 2.131007 1.873076 2.083185 2.779883 2.661645 1.890150 2.893102 2.339346 2.178850 2.568822 2.682419 2.541460 2.453859 2.277684 2.324139 2.743848 2.440585 2.576814 2.885114 2.691452 2.744817 2.458652 2.787219 3.070364 2.707419 2.819756 2.496439 2.982722 2.786408 3.042209 2.545437 3.053425 2.971661 2.709221 2.871935 2.826296 2.929484 3.027849 3.586975 3.731659 4.873204 5.373987 5.389829 3.587240 57.409034 57.390024 57.414352 57.402264 57.398930 57.389827 57.393116 57.380059 80.066445 80.070338 105.850808 105.841151 105.837788 6.461246142827D+02 PT2037S Fri Mar 2 02:33:27 2018 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 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0.37185 0.37588 0.38677 0.38943 0.40284 0.40636 0.41179 0.42152 0.42512 0.44405 0.45166 0.46451 0.50711 0.51477 0.53159 0.53316 0.55577 0.56383 0.57158 0.59522 0.60788 0.64637 0.67222 0.68789 0.71091 0.71797 0.74553 0.75273 0.77913 0.79218 0.81229 0.85343 0.88762 0.90508 0.92700 0.93647 0.96223 0.99832 1.00999 1.03555 1.06662 1.06984 1.08527 1.09921 1.12181 1.13171 1.15191 1.17837 1.26962 1.32537 1.36039 1.38741 1.49870 1.59144 1.74543 1.80499 8.21270 22.23905 22.49392 22.54511 22.56498 22.63532 22.64673 22.69159 22.77595 31.36180 31.47895 41.47486 41.53035 41.58301 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 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 -18.82230 -18.78067 -18.77868 -14.19423 -14.03991 -9.99240 -9.99085 -9.97843 -9.97121 -9.96857 -9.95787 -9.93082 -9.89540 -1.08826 -0.99796 -0.93095 -0.88040 -0.81426 -0.77448 -0.73189 -0.71005 -0.67410 -0.65386 -0.61216 -0.56714 -0.54119 -0.51243 -0.50374 -0.48165 -0.45888 -0.45273 -0.43998 -0.43547 -0.42125 -0.40829 -0.40540 -0.39082 -0.37827 -0.36551 -0.34962 -0.33920 -0.31927 -0.31561 -0.29751 -0.27890 -0.27569 -0.24934 -0.24120 -0.22596 -0.21767 -0.19974 -0.11938 -0.06844 -0.05161 -0.03232 0.01217 0.02538 0.04253 0.04285 0.07149 0.07649 0.08131 0.08509 0.10673 0.11938 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-0.03758 0.02723 -0.04922 -0.12277 -0.01485 -0.03988 0.00548 -0.03218 0.00510 -0.06403 0.04344 0.02403 -0.00474 -0.00253 0.00178 0.02138 -0.00474 0.00673 0.05232 0.03710 0.04191 -0.04040 0.04737 0.00687 -0.02922 0.02747 0.02788 0.03071 -0.05851 0.00138 0.01994 -0.01758 0.00832 -0.09790 -0.00662 0.05786 -0.04223 0.04267 0.05291 -0.11580 -0.03625 -0.05721 0.05709 0.01818 0.01121 -0.11390 -0.02360 0.05954 0.01216 0.01306 -0.02319 -0.06174 0.00497 -0.05650 -0.18660 0.19592 0.13952 0.09005 -0.04855 -0.02696 -0.14648 -0.49298 -0.19187 1.03545 -0.37475 0.51240 0.01887 -0.09802 0.12650 -0.03516 0.07735 0.31006 0.25578 -0.02264 -0.11418 -0.25877 -0.12644 0.00262 -0.12728 -0.08040 -0.00808 0.00781 0.02261 -0.00596 0.00162 -0.00113 0.00495 -0.00398 0.00240 0.00209 0.00295 0.00098 0.00777 0.00060 -0.00074 -0.00001 0.00007 0.00018 0.00009 0.00037 -0.00046 0.00017 0.00405 0.00032 0.00012 -0.00052 0.00005 -0.00100 -0.00294 -0.00094 -0.00178 -0.00026 -0.00034 0.00316 -0.00128 0.00383 0.00140 0.00963 -0.01543 0.01580 0.00785 -0.02572 0.03054 -0.02591 0.01018 0.03175 0.09836 -0.00165 0.02585 0.01146 -0.05608 -0.02691 0.05018 0.00150 -0.00766 0.10310 -0.09371 -0.02202 -0.08344 -0.00083 -0.00075 -0.00120 -0.06823 -0.01282 -0.07856 0.00359 0.00614 -0.07677 -0.08450 -0.15246 -0.11310 0.02460 -0.12695 -0.60409 -0.98564 -0.21184 -0.12804 -0.28704 0.01937 -0.36311 0.27611 -0.68125 -1.60173 -0.19559 -0.52918 0.01285 -0.28817 0.04934 -0.44663 0.38820 0.20950 -0.02775 0.15002 0.02838 0.09427 -0.04967 -0.02807 0.27275 0.06474 0.13509 -0.14435 0.22076 0.05380 0.00532 0.07191 0.04554 0.07713 -0.19229 0.06602 -0.00369 -0.01587 -0.02537 -0.18842 0.02251 -0.00700 -0.03654 0.16614 -0.00361 -0.24370 -0.09401 -0.11264 0.04553 -0.20563 -0.19126 -0.21869 -0.14736 0.12906 0.19939 -0.08687 -0.38453 0.06231 0.50572 0.25251 0.90438 -1.22731 0.01512 -0.12185 0.31377 0.20613 0.10547 0.43597 0.42152 -1.84689 0.74683 -0.75649 0.20026 0.17607 -0.16678 0.28616 -0.11879 0.05300 0.14314 -0.05138 -0.26759 0.02742 -0.02223 -0.07017 -0.23185 -0.32411 0.06178 -0.00791 -0.17919 0.03623 -0.02370 0.00755 -0.00972 0.01250 -0.00891 -0.01126 -0.00362 -0.00593 0.04375 0.01949 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.21447 0.78947 1.35612 0.95183 1.34991 0.53250 0.19861 0.54957 0.01931 0.00844 0.02117 1.13229 0.85942 0.93942 0.90521 1.10963 1.01653 1.31166 0.33860 0.20862 0.48154 1.13274 0.85886 0.98762 0.92966 1.36313 0.87124 1.05751 0.45450 0.19950 0.38315 1.13274 0.85885 0.98817 0.93430 0.98951 1.24372 1.05936 0.25560 0.37068 0.38665 1.15966 0.83048 0.89193 0.65196 0.98212 0.95613 0.96929 0.14750 0.08700 0.31149 1.15904 0.83134 0.81641 0.76080 0.96424 1.00938 1.18169 0.19876 0.21473 0.51924 1.17441 0.81392 0.75839 0.38519 0.91299 0.89534 0.76068 -0.07772 -0.21296 0.15973 1.17430 0.81391 0.75057 0.43410 0.80640 0.89692 0.88570 -0.06637 -0.16532 0.22149 1.17436 0.81396 0.76716 0.30600 0.86628 0.91291 0.80130 -0.10052 -0.19257 0.16021 1.17442 0.81395 0.72576 0.79192 0.92476 0.73133 0.88990 0.23569 -0.00065 0.30722 1.17434 0.81397 0.76630 0.30378 0.82906 0.87287 0.86172 0.03278 -0.11197 0.20856 1.17426 0.81402 0.74414 0.57705 0.89786 0.96305 0.79497 0.17621 0.17133 0.25715 1.17417 0.81427 0.72524 0.72559 0.88814 0.91290 0.93873 0.14911 0.20093 0.24103 1.17436 0.81430 0.74941 0.69251 0.98547 0.67974 0.96724 0.22293 0.05487 0.18620 0.50323 0.19357 0.50996 0.26760 0.50365 0.23781 0.50337 0.23646 0.48352 0.16504 0.48575 0.18645 0.51240 0.24274 0.51073 0.25404 0.51075 0.25427 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 O O O N N C C C C C C C C H H H H H H H H H 0.008604 -0.302943 -0.237914 -0.219580 0.012452 -0.655615 0.430030 0.248307 0.490912 -0.594300 0.248585 -0.570032 -0.770117 -0.527044 0.303199 0.222441 0.258536 0.260168 0.351444 0.327796 0.244856 0.235238 0.234977 0.00000 2.63158828e+00 2.82260767e-01 1.19107736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6888 0.7174 0.3027 6.7340 -90.6202 -85.6330 -92.5649 -10.4277 -2.3328 0.4706 -1.0142 3.9731 -2.9589 -10.4277 -2.3328 0.4706 51.7205 -121.1913 19.7575 30.0282 -13.6813 14.1614 -21.9077 -45.1451 10.2111 11.3459 -2098.7818 -2228.5158 -168.2179 -87.2086 -46.4024 -116.0998 -136.0921 -30.9079 -155.9132 -666.5012 -387.7069 -425.8094 -43.3409 -24.7473 -24.2603 0 -657.9268699 3.743E-9 1.702E-5 -0.754021,2.9538706,-2.1998496,-7.7527689,-1.7344011,0.3498685 C01 [X(C8H9Br1N2O3)] 2.6315883 0.2822608 0.1191077 @ 0.000033275 0.000019985 0.000002424 0.000009216 0.000004073 0.000027660 -0.000018033 -0.000007057 0.000008374 -0.000002324 0.000015661 0.000016540 -0.000009033 -0.000035425 -0.000022519 -0.000032143 0.000005630 -0.000001888 0.000023706 0.000009699 -0.000001265 -0.000051974 -0.000013748 -0.000001405 -0.000003391 0.000009633 -0.000007051 0.000030425 0.000015241 -0.000009016 -0.000022090 0.000012299 0.000001522 0.000060650 0.000005421 0.000011100 0.000006008 -0.000010176 -0.000007185 0.000002581 -0.000016713 -0.000033751 0.000006442 -0.000001889 0.000015951 -0.000014782 -0.000004914 0.000000076 -0.000011390 0.000001860 0.000004529 -0.000010664 0.000007323 0.000004061 0.000005570 -0.000007123 -0.000002425 0.000007236 0.000018692 -0.000001268 0.000002575 -0.000013390 -0.000011245 0.000008421 -0.000017397 -0.000006639 -0.000020282 0.000002314 0.000013421 252.00119999999987 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000267870 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.00119999999987 0 1 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8735.inp" -scrdir="/scratch/" chk=000267870-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 000267870 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 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| 0.000079 0.000030 0.090276 0.019604 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.102851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 859.5867636676 159 367 159 51 51 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 0 252.00119999999987 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.240304 0.000000 6.627227 4.995487 0.000000 5.715228 6.101088 2.274690 0.000000 5.514189 4.924870 1.301534 1.296223 0.000000 3.106816 2.641575 6.300792 6.494406 5.672060 0.000000 2.965581 4.285533 3.699343 2.896139 2.548805 3.786626 0.000000 4.267389 3.762417 2.374946 2.398867 1.471353 4.206746 1.433079 0.000000 2.881576 2.373646 4.981297 5.130672 4.301546 1.373665 2.515723 2.834107 0.000000 1.977020 3.678377 4.778537 4.302604 3.791391 2.477863 1.419365 2.406689 1.424628 0.000000 4.234683 1.403279 4.064363 4.821577 3.729924 2.411997 2.887629 2.434307 1.438353 2.444689 0.000000 4.775947 2.488249 2.675828 3.632303 2.436657 3.688091 2.504097 1.422000 2.457666 2.801631 1.389334 0.000000 3.250114 5.799765 4.358973 2.713349 3.061228 5.039262 1.515528 2.595907 3.897566 2.562036 4.403035 3.907042 0.000000 6.605763 1.467728 4.829713 6.416906 5.141267 4.108629 5.200564 4.316179 3.725559 4.892573 2.449910 2.895035 6.693357 0.000000 5.867029 2.813051 2.236863 3.858540 2.564189 4.591150 3.464166 2.153326 3.465620 3.891724 2.182320 1.091566 4.748797 2.629778 0.000000 2.601362 6.245093 5.429549 3.794553 4.139048 5.006403 2.168081 3.495028 4.084305 2.660259 4.898337 4.671409 1.099018 7.300939 5.611163 0.000000 4.042549 6.292084 4.231559 2.426374 2.991270 5.739176 2.169923 2.889848 4.559801 3.313604 4.906091 4.241802 1.102641 7.066901 4.953173 1.794548 0.000000 3.962646 6.301291 4.340070 2.481459 3.074463 5.701267 2.170413 2.936188 4.537609 3.278566 4.915928 4.280184 1.103314 7.096398 5.009036 1.793375 1.755571 0.000000 4.120811 2.215502 6.621134 7.119079 6.170611 1.018226 4.576626 4.749057 2.061501 3.374344 2.561228 3.946015 5.922966 3.604783 4.678081 5.973206 6.583008 6.553895 0.000000 2.625541 3.656894 7.058675 6.981959 6.300663 1.017495 4.134375 4.832347 2.086971 2.721052 3.348123 4.533464 5.170222 5.122788 5.500009 4.917556 5.914893 5.859633 1.770575 0.000000 7.282890 2.053001 5.905320 7.514326 6.240322 4.501356 6.177902 5.380457 4.425939 5.714905 3.329034 3.965520 7.686272 1.099314 3.723803 8.226928 8.088912 8.113367 3.781799 5.473943 0.000000 6.897646 2.128568 4.446398 6.169186 4.887024 4.629323 5.241380 4.234328 4.089413 5.111204 2.761114 2.875190 6.677927 1.106119 2.416101 7.352707 6.879949 7.144373 4.227759 5.630585 1.806783 0.000000 6.902952 2.129035 4.467484 6.154192 4.888862 4.630020 5.248209 4.239140 4.092678 5.116893 2.764851 2.879887 6.689374 1.106095 2.420869 7.379520 7.110463 6.922777 4.226649 5.631261 1.806507 1.809884 0.000000 C8H9BrN2O3 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 0 252.00119999999987 AuxInfo=1/0/N:13,14,12,7,8,11,10,9,1,6,5,3,4,2/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:23BrOO1O1NNC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3s4;;;s5s7;s6;s1s7s9;s2s9;s8s11;s7;s2;s12;s13;s13;s13;s6;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6084694 0.3925023 0.2393427 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 26184 LenC2= 4835 LenP2D= 16612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 2.01D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 157 157 157 157 157 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -657.586637533712 -657.707983924808 -0.121346391096 -657.879464431152 -0.171480506344 -657.590482536559 0.288981894593 -657.884895724329 -0.294413187770 -657.780029097162 0.104866627167 -657.921555900873 -0.141526803711 -657.924704146584 -0.003148245711 -657.926815659944 -0.002111513360 -657.926840758530 -0.000025098586 -657.926841992579 -0.000001234049 -657.926842169257 -0.000000176678 -657.926842189225 -0.000000019968 -657.926842191163 -0.000000001938 -657.926842191257 -0.000000000095 -657.926842191277 -0.000000000020 -657.926842191291 -0.000000000014 -657.926842191 17 6.461247637666e+02 -3.251814036286e+03 1.088175666660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960544. 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= 12720 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. 71 vectors produced by pass 0 Test12= 7.65D-15 1.39D-09 XBig12= 7.42D+02 2.10D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.65D-15 1.39D-09 XBig12= 4.63D+02 7.64D+00. 69 vectors produced by pass 2 Test12= 7.65D-15 1.39D-09 XBig12= 2.10D+00 3.24D-01. 69 vectors produced by pass 3 Test12= 7.65D-15 1.39D-09 XBig12= 1.75D-03 5.56D-03. 56 vectors produced by pass 4 Test12= 7.65D-15 1.39D-09 XBig12= 4.26D-07 7.04D-05. 11 vectors produced by pass 5 Test12= 7.65D-15 1.39D-09 XBig12= 3.67D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 7.65D-15 1.39D-09 XBig12= 8.09D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.803 -15.087 185.459 -0.479 -0.322 57.605 443.266 -89.312 459.864 -3.118 -2.868 86.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079S Fri Mar 2 02:38:03 2018 -18.82229 -18.78067 -18.77867 -14.19423 -14.03991 -9.99239 -9.99083 -9.97842 -9.97122 -9.96857 -9.95787 -9.93081 -9.89540 -1.08826 -0.99796 -0.93095 -0.88040 -0.81425 -0.77448 -0.73188 -0.71005 -0.67410 -0.65385 -0.61216 -0.56714 -0.54119 -0.51243 -0.50373 -0.48165 -0.45888 -0.45273 -0.43998 -0.43547 -0.42125 -0.40829 -0.40540 -0.39082 -0.37827 -0.36551 -0.34962 -0.33920 -0.31927 -0.31561 -0.29751 -0.27890 -0.27569 -0.24934 -0.24120 -0.22596 -0.21767 -0.19974 -0.11938 -0.06844 -0.05161 -0.03231 0.01218 0.02540 0.04262 0.04286 0.07149 0.07649 0.08131 0.08509 0.10673 0.11938 0.13481 0.14781 0.14969 0.15126 0.16097 0.16279 0.18637 0.19302 0.20240 0.21339 0.21478 0.22578 0.24226 0.25147 0.25951 0.26698 0.27734 0.28075 0.30187 0.31398 0.31757 0.33198 0.33793 0.33923 0.37192 0.37590 0.38680 0.38947 0.40284 0.40638 0.41184 0.42160 0.42512 0.44411 0.45166 0.46449 0.50712 0.51477 0.53165 0.53317 0.55578 0.56383 0.57159 0.59520 0.60788 0.64636 0.67223 0.68789 0.71090 0.71797 0.74551 0.75271 0.77912 0.79221 0.81229 0.85343 0.88761 0.90506 0.92700 0.93647 0.96223 0.99829 1.01001 1.03553 1.06663 1.06982 1.08527 1.09922 1.12181 1.13171 1.15191 1.17834 1.26953 1.32536 1.36038 1.38741 1.49871 1.59143 1.74543 1.80500 8.21276 22.23905 22.49393 22.54512 22.56498 22.63532 22.64674 22.69159 22.77595 31.36180 31.47895 41.47486 41.53036 41.58301 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 O O O N N C C C C C C C C H H H H H H H H H 0.008568 -0.302954 -0.237904 -0.219552 0.012487 -0.655680 0.430098 0.248085 0.490961 -0.594178 0.248650 -0.570102 -0.770140 -0.527110 0.303245 0.222457 0.258551 0.260166 0.351439 0.327805 0.244857 0.235258 0.234993 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 Br O O O N N C C C C C C C C 0.008568 -0.302954 -0.237904 -0.219552 0.012487 0.023565 0.430098 0.248085 0.490961 -0.594178 0.248650 -0.266857 -0.028967 0.187997 0.00000 -9.08366723e-01 2.48875767e+00 -4.22867076e-03 1.91802564e+02 -1.50870036e+01 1.85459060e+02 -4.79325369e-01 -3.22463890e-01 5.76049749e+01 -8.6752 -1.8507 0.0004 0.0005 0.0007 4.3288 19.9011 65.8416 71.9208 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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2.8996 3.8992 6.2769 2.6015 2.1238 1.9855 1.3408 1.0487 1.0482 1.2208 1.0660 4.3384 6.4356 1.8805 2.9283 1.0322 1.0380 1.1047 1.0959 1.0993 1.1010 1.0906 1.0445 1.1048 0.0016 0.0099 0.0134 0.0370 0.0706 0.0547 0.2335 0.0269 0.0408 0.3005 0.2108 0.2887 0.2884 0.4393 0.4025 0.3373 0.7029 0.2867 0.6660 0.3034 0.2036 1.2456 1.1593 1.1208 2.5393 2.2322 2.4245 2.8388 2.1020 0.6768 2.2136 0.9893 0.9469 3.0377 1.4552 0.9263 1.1229 2.2392 8.2645 2.5052 3.9309 6.6369 2.9171 2.4712 2.3709 1.6444 1.3152 1.3289 1.5496 1.3657 5.8876 9.1809 2.8068 4.5813 5.3818 5.5426 6.1251 6.1499 6.3409 6.3770 6.5412 7.6737 8.8108 0.0065 2.9159 0.2780 4.8869 4.9292 1.9381 0.5479 1.3096 0.2477 5.7662 11.8954 0.6754 0.4071 1.3558 2.3381 1.6465 3.5295 41.5155 8.3352 121.5951 106.7951 4.6909 23.7709 13.9920 6.2382 15.6607 9.6753 17.3672 6.2547 27.3770 45.0530 1.1475 6.1355 115.2522 11.4047 0.0664 11.9609 104.2841 477.8990 246.8041 33.4023 77.5873 51.2409 58.1986 31.6732 6.3837 13.3347 15.9137 11.5516 45.1857 171.9284 7.9992 81.7169 306.9747 47.4261 5.1071 35.7835 5.7602 12.7113 17.9081 7.6710 157.2958 63.4910 35 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 0.02 0.39 0.00 -0.02 -0.47 0.01 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.02 -0.03 -0.01 0.57 -0.32 0.07 -0.05 0.35 -0.07 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.06 0.01 -0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.23 -0.01 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.32 0.00 0.00 -0.18 0.00 0.00 0.03 0.01 0.02 -0.57 0.19 0.06 -0.26 -0.21 -0.05 -0.28 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.24 -0.09 -0.04 -0.21 0.09 0.05 -0.21 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 0.06 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 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