Gaussian 09 GINC-KIMIK2029 CBGUSER 000179974 EM64L-G09RevD.01 6-Oct-2017 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 291.8843999999999 0 1 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21672.inp" -scrdir="/scratch/" chk=000179974.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 000179974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 9 9 9 12 12 12 8 10 11 12 11 7 8 9 8 10 10 11 13 14 15 16 17 18 1.807 1.8318 1.3712 1.4563 1.2151 1.4127 1.3822 1.4637 1.3594 1.3729 1.4131 1.46 1.1066 1.1157 1.1066 1.0943 1.0944 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 8 5 5 10 1 1 5 5 5 5 13 13 14 2 2 6 3 3 4 3 3 3 16 16 17 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 9 9 10 10 11 11 5 6 6 13 14 15 14 15 15 6 7 7 4 7 7 16 17 18 17 18 18 115.99 106.1369 126.6928 127.1704 104.7949 105.0749 124.1008 130.8243 122.4568 124.8875 112.6556 110.8511 110.8289 110.8522 107.8448 108.5058 107.8407 115.6318 133.0306 111.3376 122.3759 109.986 127.6381 109.5916 109.7387 101.9174 110.9823 112.1115 112.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 5 5 11 11 5 5 10 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 10 10 10 10 11 11 11 11 4 7 16 17 18 10 11 10 11 1 6 1 6 13 14 15 13 14 15 1 5 2 7 2 6 2 6 3 4 3 4 0.0729 -179.9468 62.1426 -59.9656 -178.9458 -0.0027 -179.9813 -179.978 0.0434 179.9987 0.007 -0.0261 179.9821 -119.7727 -0.0536 119.6612 60.2571 179.9762 -60.3091 -179.9997 -0.0082 -179.9969 0.0063 -179.9983 -0.0022 -0.0218 179.9743 -179.9866 -0.0076 0.0407 -179.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3403 NPrTT= 16893 LenC2= 3283 LenP2D= 11631. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 1.41D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00838 0.00891 0.01284 0.01316 0.01589 0.01725 0.01952 0.02018 0.02061 0.02072 0.06048 0.07569 0.07685 0.10014 0.10620 0.11713 0.15868 0.16000 0.16010 0.16025 0.16119 0.17995 0.20708 0.22832 0.24969 0.25000 0.25000 0.25000 0.25033 0.25905 0.30219 0.32037 0.32840 0.32962 0.33043 0.34140 0.34313 0.34354 0.36442 0.37883 0.38676 0.40746 0.47461 0.48810 0.50467 0.52978 0.55406 0.89428 RFO step: Lambda=-3.23028657D-06. 1 2 3 0.00245372 0.00000614 0.00000000 0.00000275 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.62174 3.62022 2.62502 2.80253 2.38812 2.69417 2.61332 2.79364 2.53937 2.61065 2.67685 2.77328 2.08437 2.07522 2.08428 2.08376 2.08372 2.07578 2.01634 1.84958 2.24299 2.19062 1.82649 1.82082 2.14192 2.32045 2.13407 2.16894 1.98018 1.91457 1.89178 1.91438 1.91899 1.90489 1.91921 2.07651 2.25896 1.94772 2.14067 1.94147 2.20101 1.92411 1.92463 1.82148 1.90769 1.94229 1.94253 -0.00506 -3.13842 1.05852 -1.04956 -3.13738 -0.00042 -3.14152 3.13977 -0.00134 3.14112 0.00003 0.00089 -3.14021 -2.09372 0.00176 2.09740 1.04621 -3.14149 -1.04586 -3.14070 0.00039 3.14135 -0.00066 -3.14139 0.00068 -0.00036 -3.14147 3.13213 -0.00088 -0.00882 3.14136 -0.00016 0.00012 -0.00010 -0.00007 -0.00015 -0.00055 0.00008 -0.00018 0.00020 -0.00007 0.00027 0.00012 0.00000 0.00002 0.00001 0.00004 0.00004 0.00001 -0.00006 0.00009 -0.00036 0.00027 -0.00014 0.00004 -0.00038 0.00034 0.00006 -0.00006 0.00000 0.00005 0.00002 0.00005 -0.00006 -0.00002 -0.00005 -0.00019 0.00018 0.00001 0.00020 -0.00003 -0.00017 -0.00004 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00023 -0.00024 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00026 -0.00023 0.00023 -0.00026 0.00085 0.00096 0.00069 -0.00071 -0.00011 -0.00093 0.00001 -0.00051 -0.00027 0.00042 -0.00013 0.00031 -0.00003 0.00001 -0.00002 0.00021 0.00019 0.00007 -0.00057 0.00002 -0.00029 0.00027 -0.00015 0.00031 -0.00047 0.00016 -0.00023 0.00015 0.00008 0.00007 0.00006 0.00011 -0.00009 -0.00015 0.00000 -0.00075 0.00101 -0.00026 0.00030 -0.00032 0.00003 0.00014 0.00034 0.00029 -0.00017 -0.00032 -0.00025 0.00332 -0.00330 0.00185 0.00175 0.00170 0.00050 0.00032 0.00040 0.00023 -0.00020 -0.00026 -0.00011 -0.00017 -0.00037 -0.00040 -0.00030 -0.00048 -0.00051 -0.00041 -0.00017 -0.00011 0.00004 0.00045 -0.00013 -0.00060 0.00007 -0.00040 0.00414 -0.00276 0.00391 -0.00299 -0.00156 -0.00071 -0.00079 0.00056 -0.00020 0.00001 0.00021 0.00010 0.00068 -0.00043 0.00058 0.00003 0.00007 0.00002 0.00007 -0.00014 -0.00011 -0.00006 0.00066 0.00018 -0.00068 0.00050 -0.00011 -0.00025 -0.00016 0.00042 0.00045 -0.00033 -0.00012 0.00033 0.00014 0.00028 -0.00039 0.00010 -0.00045 0.00006 -0.00038 0.00032 0.00024 -0.00004 -0.00019 -0.00016 -0.00035 -0.00033 0.00037 0.00030 0.00013 0.00046 -0.00062 -0.00268 -0.00281 -0.00260 0.00000 -0.00020 -0.00017 -0.00037 -0.00010 0.00000 0.00007 0.00017 0.00100 0.00081 0.00050 0.00079 0.00060 0.00029 0.00011 0.00000 0.00011 0.00000 -0.00013 0.00000 0.00010 0.00023 -0.00003 -0.00115 -0.00029 -0.00142 -0.00071 0.00025 -0.00010 -0.00015 -0.00031 -0.00092 0.00022 -0.00041 0.00041 -0.00001 0.00045 0.00034 0.00004 0.00002 0.00005 0.00007 0.00008 0.00002 0.00009 0.00020 -0.00097 0.00077 -0.00027 0.00005 -0.00063 0.00058 0.00022 -0.00017 -0.00004 0.00040 0.00021 0.00039 -0.00048 -0.00005 -0.00046 -0.00069 0.00063 0.00006 0.00055 -0.00036 -0.00016 -0.00002 -0.00001 -0.00005 0.00021 -0.00002 -0.00012 0.00378 -0.00393 -0.00083 -0.00107 -0.00089 0.00050 0.00013 0.00023 -0.00014 -0.00031 -0.00026 -0.00004 0.00000 0.00063 0.00041 0.00021 0.00031 0.00009 -0.00011 -0.00006 -0.00011 0.00015 0.00045 -0.00026 -0.00060 0.00017 -0.00018 0.00412 -0.00391 0.00362 -0.00441 3.62104 3.62047 2.62493 2.80238 2.38781 2.69326 2.61354 2.79323 2.53978 2.61064 2.67730 2.77363 2.08441 2.07524 2.08433 2.08382 2.08380 2.07580 2.01643 1.84977 2.24203 2.19138 1.82622 1.82087 2.14129 2.32103 2.13429 2.16876 1.98013 1.91496 1.89199 1.91477 1.91851 1.90484 1.91876 2.07582 2.25958 1.94778 2.14122 1.94111 2.20085 1.92408 1.92461 1.82143 1.90790 1.94227 1.94241 -0.00128 3.14084 1.05769 -1.05063 -3.13828 0.00009 -3.14139 3.14000 -0.00148 3.14082 -0.00023 0.00084 -3.14021 -2.09309 0.00217 2.09760 1.04652 -3.14141 -1.04597 -3.14076 0.00028 3.14149 -0.00021 3.14154 0.00008 -0.00018 3.14154 3.13625 -0.00479 -0.00519 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000142 0.009606 0.002455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.268010e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 5 6 6 7 7 9 9 9 12 12 12 8 10 11 12 11 7 8 9 8 10 10 11 13 14 15 16 17 18 1.9165 1.9157 1.3891 1.483 1.2637 1.4257 1.3829 1.4783 1.3438 1.3815 1.4165 1.4676 1.103 1.0982 1.103 1.1027 1.1027 1.0985 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 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 11 7 7 8 8 5 5 10 1 1 5 5 5 5 13 13 14 2 2 6 3 3 4 3 3 3 16 16 17 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 8 9 9 10 10 11 11 5 6 6 13 14 15 14 15 15 6 7 7 4 7 7 16 17 18 17 18 18 115.528 105.9728 128.5141 125.513 104.6502 104.325 122.7228 132.9522 122.2735 124.2708 113.4557 109.6966 108.3913 109.686 109.9503 109.1419 109.9626 118.975 129.4287 111.5963 122.6514 111.2382 126.1085 110.2432 110.273 104.363 109.3028 111.285 111.2987 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 12 12 11 11 11 8 8 9 9 7 7 9 9 7 7 7 8 8 8 10 10 8 8 5 5 11 11 5 5 10 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 11 11 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 10 10 10 10 10 10 11 11 11 4 7 16 17 18 10 11 10 11 1 6 1 6 13 14 15 13 14 15 1 5 2 7 2 6 2 6 3 4 3 -0.2901 180.182 60.649 -60.1356 -179.7589 -0.0238 -179.9959 179.8956 -0.0765 179.9732 0.0014 0.0507 -179.921 -119.9613 0.1009 120.1719 59.9434 -179.9944 -59.9234 -179.9489 0.0222 179.9861 -0.0381 180.0117 0.039 -0.0204 180.007 179.4578 -0.0501 -0.5053 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.530222 0.000000 6.292892 3.102008 0.000000 5.777377 4.840133 2.267364 0.000000 2.802919 4.060865 3.666920 3.001268 0.000000 2.814842 2.723213 4.201648 4.691780 2.281632 0.000000 3.979635 2.980729 2.319560 2.403074 1.412734 2.300722 0.000000 1.807011 3.886965 4.518295 4.314400 1.382156 1.359412 2.234181 0.000000 3.256059 5.458567 4.445777 2.973314 1.463719 3.693987 2.570888 2.549015 0.000000 3.926948 1.831768 2.860881 3.727958 2.242985 1.372876 1.413069 2.164706 3.672919 0.000000 5.309236 3.625091 1.371204 1.215079 2.537768 3.728491 1.460015 3.643515 3.106098 2.612638 0.000000 7.642985 4.353160 1.456333 2.675028 4.919075 5.656216 3.671599 5.902932 5.435276 4.316834 2.398181 0.000000 3.205052 6.050888 5.170596 3.683442 2.126059 4.115578 3.288696 2.898774 1.106606 4.265858 3.858741 6.140264 0.000000 4.359041 5.684631 4.032103 2.140470 2.132737 4.398266 2.706072 3.444280 1.115681 4.041251 2.665463 4.776430 1.796105 0.000000 3.206167 6.050263 5.169593 3.682885 2.126078 4.115580 3.288111 2.899105 1.106614 4.265407 3.858042 6.139607 1.796258 1.796064 0.000000 7.897929 4.982659 2.094578 2.685790 5.153078 6.090855 4.026271 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21306 0.80401 0.96690 1.36921 1.35791 0.15033 0.46210 0.51498 0.01579 0.02280 0.01255 1.21268 0.80942 1.31318 1.02377 1.34605 0.42484 0.22262 0.51126 0.03019 0.01251 0.01651 1.13235 0.85931 0.95024 0.87990 0.98685 1.19405 1.26037 0.15297 0.37268 0.46767 1.13243 0.85925 0.96871 0.84807 1.28801 1.08419 1.04490 0.42487 0.21775 0.38445 1.15922 0.83099 0.83251 0.69738 0.96933 0.99189 1.11833 0.05636 0.07596 0.39038 1.15984 0.83021 0.89134 0.76571 0.96631 1.05259 0.88904 -0.03774 0.14804 0.27390 1.17423 0.81411 0.75067 0.32116 0.84278 0.86254 0.91312 -0.05517 -0.14813 0.21537 1.17428 0.81429 0.76860 0.47213 0.83353 0.86410 0.89470 -0.10116 0.21556 0.24143 1.17420 0.81441 0.73004 0.74396 1.00211 0.74306 0.95933 0.22973 0.06893 0.20039 1.17431 0.81408 0.74402 0.72429 0.85555 0.87748 0.85901 0.04403 -0.02184 0.26337 1.17446 0.81386 0.80106 0.17238 0.88846 0.85178 0.77219 0.06492 0.09264 0.16118 1.17434 0.81429 0.75465 0.66674 0.68873 0.97298 0.98408 0.06597 0.17954 0.19548 0.50701 0.23667 0.49274 0.20020 0.50700 0.23666 0.51354 0.24488 0.51332 0.24472 0.51387 0.24781 1.2135 3.0094 0.2333 3.2532 -77.0803 -90.7679 -86.8708 -10.8771 -2.0952 -0.0484 7.8260 -5.8616 -1.9645 -10.8771 -2.0952 -0.0484 111.1261 50.7076 39.7025 19.5452 27.2407 10.2422 27.4374 19.8960 13.3255 0.3052 -2391.6892 -1297.6742 -156.3531 39.8932 60.5638 16.4397 -70.0871 97.0804 -83.3592 -701.9008 -476.1592 -248.6382 -26.3623 25.2259 35.0815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.739814 0.000000 6.451940 3.144138 0.000000 5.846815 4.919498 2.328278 0.000000 2.901034 4.135471 3.706263 2.988327 0.000000 2.894708 2.853549 4.290639 4.727112 2.279813 0.000000 4.096198 3.020535 2.358023 2.436527 1.425694 2.314223 0.000000 1.916544 3.984482 4.573991 4.312847 1.382908 1.343778 2.242797 0.000000 3.291548 5.550421 4.505220 2.962810 1.478329 3.693721 2.615904 2.544213 0.000000 4.026764 1.915738 2.947289 3.785622 2.244662 1.381496 1.416528 2.157153 3.697203 0.000000 5.415569 3.655792 1.389102 1.263738 2.539371 3.757496 1.467558 3.651400 3.140553 2.644478 0.000000 7.802275 4.433254 1.483035 2.723885 4.959594 5.767778 3.725041 5.967490 5.482898 4.430243 2.429937 0.000000 3.192884 6.119646 5.217071 3.674623 2.121606 4.080642 3.312986 2.866197 1.102999 4.261035 3.884498 6.179816 0.000000 4.377571 5.731312 4.058432 2.110591 2.101383 4.370609 2.713588 3.406768 1.098158 4.036705 2.675916 4.794419 1.802536 0.000000 3.191663 6.121467 5.222882 3.675158 2.121439 4.081129 3.313941 2.865887 1.102955 4.262318 3.885760 6.186585 1.797485 1.802636 0.000000 8.036019 5.083429 2.132356 2.710239 5.179675 6.197560 4.077889 6.271329 5.526188 4.917981 2.727205 1.102676 6.070966 4.749526 6.338067 0.000000 8.040942 5.080852 2.132717 2.707256 5.182384 6.199445 4.078033 6.274506 5.530462 4.918123 2.723947 1.102660 6.336597 4.752768 6.082806 1.798776 0.000000 8.500592 4.376070 2.052856 3.788211 5.749858 6.208940 4.410065 6.612189 6.431986 4.829918 3.303540 1.098457 7.124128 5.818705 7.131643 1.817108 1.817243 0.000000 0.7228264 0.2805010 0.2026097 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= 132 132 133 133 133 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3403 NPrTT= 16893 LenC2= 3277 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 1.47D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -518.109417469342 -518.040472810071 0.068944659271 -518.234368745252 -0.193895935181 -518.213487301623 0.020881443629 -518.280467165328 -0.066979863705 -518.293997349834 -0.013530184507 -518.294659583727 -0.000662233893 -518.294786413458 -0.000126829731 -518.294800852059 -0.000014438601 -518.294802059642 -0.000001207583 -518.294802157656 -0.000000098014 -518.294802166128 -0.000000008472 -518.294802166697 -0.000000000568 -518.294802166824 -0.000000000127 -518.294802166824 0.000000000000 -518.294802167 15 4.989521049304e+02 -2.493930476149e+03 8.302086430708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.77416663e-01 1.18400033e+00 9.18026578e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.047275373 0.012564706 0.004905651 0.024675614 -0.030458478 -0.005123788 -0.003635014 -0.016460628 -0.001552913 0.014223047 0.069912535 0.006506022 0.007182620 -0.001826365 -0.000776665 -0.015091018 0.013176577 0.002540375 0.003397561 -0.006716948 -0.000978234 0.039628370 -0.017268359 -0.004826229 0.002832995 0.016988394 0.001603711 -0.015241607 0.022363762 0.003557485 -0.020907952 -0.050380498 -0.003915370 0.003375203 -0.007432220 -0.001207888 -0.000549633 -0.002095809 -0.001353481 -0.007551612 -0.009178569 -0.000380161 -0.000404283 -0.002380143 0.000956057 0.004617599 0.003453679 0.003229513 0.004000457 0.004159069 -0.002912689 0.006723025 0.001579296 -0.000271397 0.069912535 0.017321874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.308507390211 -518.308588242189 -0.000080851978 -518.308588102185 0.000000140004 -518.308588475474 -0.000000373288 -518.308588652931 -0.000000177457 -518.308588675668 -0.000000022737 -518.308588676795 -0.000000001127 -518.308588676895 -0.000000000100 -518.308588676913 -0.000000000018 -518.308588676920 -0.000000000007 -518.308588677 10 4.983978590219e+02 -2.476482396364e+03 8.218062310496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214717. IVT= 74062 IEndB= 74062 NGot= 939524096 MDV= 898539500 LenX= 898539500 LenY= 898521103 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= 9045 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 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 -18.821010 -18.774971 -14.102234 -14.027845 -10.053115 -10.027872 -9.999334 -9.983242 -9.960520 -9.952201 -1.024867 -0.984243 -0.944131 -0.860086 -0.797960 -0.764607 -0.724287 -0.680337 -0.660534 -0.591759 -0.557630 -0.528102 -0.490295 -0.461859 -0.458789 -0.432817 -0.427544 -0.418739 -0.391510 -0.390014 -0.389266 -0.378747 -0.368642 -0.322529 -0.311593 -0.292099 -0.286298 -0.270491 -0.260606 -0.257837 -0.255794 -0.242872 -0.223213 -0.096996 -0.074636 -0.043409 -0.032740 0.026506 0.029638 0.032982 0.040609 0.042015 0.050615 0.058546 0.059068 0.075893 0.106661 0.114905 0.125123 0.145474 0.153110 0.166055 0.167279 0.176859 0.182593 0.215147 0.217315 0.224403 0.228574 0.249357 0.253486 0.273813 0.283074 0.286834 0.298284 0.314721 0.317658 0.318920 0.339466 0.369752 0.388733 0.389787 0.406637 0.433526 0.434971 0.444098 0.446840 0.451053 0.466199 0.472059 0.478996 0.493670 0.508394 0.553501 0.582269 0.605838 0.612905 0.629663 0.692881 0.694707 0.754784 0.789263 0.809771 0.839872 0.840209 0.875868 0.891644 0.913059 0.951798 1.010894 1.027752 1.035310 1.051873 1.055339 1.092892 1.127080 1.188999 1.236046 1.388226 1.431168 1.648805 1.717393 7.762850 8.681565 22.303475 22.397628 22.497385 22.521822 22.570600 22.637771 31.447921 31.515147 41.492253 41.537405 29.115777 29.117197 22.045655 22.045817 15.956559 15.956832 15.956584 15.955157 15.958447 15.956700 2.460960 1.815118 2.800653 2.026603 0.853926 0.726641 1.541930 1.656495 1.654090 1.696381 1.607848 1.712476 1.604208 1.555996 1.128878 1.291655 1.780957 1.566337 1.291282 1.077068 1.447713 1.391298 1.374893 2.057511 0.881912 1.214611 0.772544 2.298479 1.946602 1.275490 1.053890 2.254403 1.315354 2.047332 1.622725 1.525456 2.009105 1.831446 1.566990 0.808874 0.490427 0.620476 0.635400 0.246243 0.437688 1.459686 1.110912 1.815618 1.394295 1.991023 0.889306 1.158262 1.526446 1.663536 1.683285 1.504995 1.392735 1.638982 1.156333 1.951821 1.236476 1.963327 1.456465 2.158513 1.275455 1.920363 1.294528 1.618284 1.710082 2.328067 1.370876 2.070720 1.720739 1.946245 1.295062 1.227261 2.047554 1.844507 2.046418 1.033926 2.330594 2.750937 2.728201 2.067141 2.080670 2.058733 2.239335 1.955705 2.470537 2.660950 2.556095 2.653466 2.688250 2.873361 2.664150 2.502184 2.799324 2.866987 2.663736 2.860077 2.911694 2.500656 2.717343 2.553980 2.714156 2.654962 2.902742 2.880615 3.963250 4.226234 5.087472 5.402702 3.453408 3.627740 57.389015 57.398715 57.391719 57.391076 57.393595 57.383540 80.069129 80.066522 105.848676 105.840843 4.983978590219D+02 PT625.800S Fri Oct 6 20:43:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O N N C C C C C C H H H H H H 0.110364 0.076971 -0.256377 -0.252635 -0.122341 0.060775 0.309321 -0.177452 -0.666172 -0.334302 0.207074 -0.496801 0.256323 0.307058 0.256335 0.241578 0.241961 0.238320 0.00000 -10.02787 -9.99933 -9.98324 -9.96052 -9.95220 -1.02487 -0.98424 -0.94413 -0.86009 -0.79796 -0.76461 -0.72429 -0.68034 -0.66053 -0.59176 -0.55763 -0.52810 -0.49029 -0.46186 -0.45879 -0.43282 -0.42754 -0.41874 -0.39151 -0.39001 -0.38927 -0.37875 -0.36864 -0.32253 -0.31159 -0.29210 -0.28630 -0.27049 -0.26061 -0.25784 -0.25579 -0.24287 -0.22321 -0.09700 -0.07464 -0.04341 -0.03274 0.02651 0.02964 0.03298 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2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21674 0.78944 0.94640 1.35588 1.35866 0.17667 0.47940 0.53443 0.01472 0.02257 0.01414 1.21553 0.80054 1.28530 1.02557 1.34785 0.42759 0.24822 0.52619 0.02908 0.01241 0.01744 1.13241 0.85926 0.95382 0.89310 0.97612 1.18136 1.25648 0.16398 0.37365 0.46717 1.13253 0.85917 0.97243 0.86997 1.28771 1.04763 1.04141 0.44437 0.23058 0.39791 1.15925 0.83097 0.83303 0.70946 0.96028 0.99070 1.11409 0.05610 0.09181 0.39431 1.15980 0.83026 0.88909 0.76630 0.97041 1.05396 0.89123 -0.02594 0.12499 0.27424 1.17427 0.81413 0.75252 0.33102 0.83941 0.85540 0.90817 -0.06063 -0.16184 0.21910 1.17436 0.81433 0.76356 0.49621 0.80331 0.85850 0.88230 -0.05670 0.19512 0.22930 1.17422 0.81438 0.73437 0.74232 1.01058 0.72951 0.96169 0.22178 0.06605 0.19578 1.17438 0.81412 0.73949 0.74512 0.84143 0.85040 0.85298 0.05773 -0.00087 0.25358 1.17456 0.81389 0.79942 0.22615 0.87164 0.83714 0.75822 0.05633 0.08081 0.17039 1.17437 0.81431 0.75280 0.67523 0.68449 0.96273 0.98057 0.07122 0.18020 0.19894 0.50823 0.23438 0.49914 0.19039 0.50824 0.23433 0.50956 0.24582 0.50955 0.24575 0.51231 0.24782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O N N C C C C C C H H H H H H 0.090925 0.064276 -0.257360 -0.283712 -0.140020 0.065664 0.328447 -0.160300 -0.650682 -0.328350 0.211470 -0.494847 0.257394 0.310465 0.257436 0.244615 0.244706 0.239875 0.00000 6.23696408e-01 1.14753199e+00 8.21928773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5853 2.9167 0.2089 3.3263 -76.8090 -91.2265 -87.3999 -10.8593 -2.2047 0.0113 8.3361 -6.0813 -2.2548 -10.8593 -2.2047 0.0113 127.2430 49.8855 40.0028 21.3314 29.0477 9.7768 29.4089 20.1484 13.3888 0.2168 -2464.5900 -1348.4884 -160.7193 56.2397 61.6781 37.1169 -74.9350 104.7570 -89.4674 -726.0167 -498.1802 -258.3615 -27.2534 27.2372 43.0368 0 -518.3085887 5.631E-9 2.024E-4 6.1977017,-4.5213302,-1.6763715,-8.0736398,-1.6391393,0.0083997 C01[X(C6H6Br2N2O2)] 0.6236964 1.147532 0.0821929 @ 0.000136745 -0.000083181 -0.000015199 -0.000025109 -0.000156100 -0.000018877 -0.000100449 0.000020809 -0.000299843 -0.000212383 -0.000071806 -0.000367553 0.000248735 -0.000046389 -0.000116690 0.000055515 -0.000346851 0.000015189 -0.000348994 0.000316224 -0.000089547 -0.000142172 0.000203148 0.000037781 0.000152704 -0.000291349 -0.000056100 -0.000185766 0.000060741 -0.000084188 0.000432192 0.000261173 0.000976289 -0.000038372 0.000010456 0.000022074 0.000038211 0.000042841 0.000011263 0.000003837 0.000038069 0.000008521 0.000019440 0.000041367 -0.000006215 -0.000023262 0.000013351 0.000049125 0.000001758 -0.000000289 -0.000059337 -0.000012631 -0.000012215 -0.000006693 291.8843999999999 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000179974 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H6Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.8843999999999 0 1 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22084.inp" -scrdir="/scratch/" chk=000179974-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 000179974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001003 0.000204 0.017670 0.005181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.217278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.9697291980 134 302 134 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.739813 0.000000 6.451940 3.144138 0.000000 5.846815 4.919498 2.328278 0.000000 2.901034 4.135470 3.706262 2.988327 0.000000 2.894707 2.853550 4.290639 4.727112 2.279812 0.000000 4.096197 3.020535 2.358024 2.436527 1.425693 2.314223 0.000000 1.916543 3.984482 4.573991 4.312848 1.382908 1.343778 2.242797 0.000000 3.291548 5.550421 4.505220 2.962810 1.478330 3.693720 2.615903 2.544213 0.000000 4.026764 1.915738 2.947289 3.785622 2.244661 1.381496 1.416527 2.157153 3.697202 0.000000 5.415568 3.655792 1.389103 1.263738 2.539370 3.757495 1.467558 3.651400 3.140552 2.644478 0.000000 7.802274 4.433254 1.483035 2.723885 4.959593 5.767777 3.725041 5.967490 5.482897 4.430243 2.429937 0.000000 3.192884 6.119647 5.217072 3.674624 2.121607 4.080642 3.312987 2.866197 1.102999 4.261035 3.884497 6.179816 0.000000 4.377571 5.731312 4.058432 2.110591 2.101383 4.370609 2.713588 3.406768 1.098158 4.036705 2.675915 4.794418 1.802536 0.000000 3.191663 6.121467 5.222883 3.675159 2.121440 4.081129 3.313941 2.865886 1.102955 4.262318 3.885759 6.186585 1.797486 1.802637 0.000000 8.036019 5.083429 2.132356 2.710240 5.179675 6.197560 4.077889 6.271329 5.526188 4.917981 2.727206 1.102677 6.070966 4.749526 6.338068 0.000000 8.040942 5.080852 2.132718 2.707256 5.182383 6.199446 4.078034 6.274507 5.530462 4.918123 2.723948 1.102659 6.336598 4.752768 6.082807 1.798777 0.000000 8.500592 4.376069 2.052856 3.788211 5.749857 6.208940 4.410065 6.612190 6.431985 4.829918 3.303541 1.098458 7.124129 5.818704 7.131643 1.817109 1.817243 0.000000 C6H6Br2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.8843999999999 AuxInfo=1/0/N:9,12,7,10,11,8,2,1,6,5,4,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1/rA:18BrBrOO1NN2C3C3CC3C3CHHHHHH/rB:;;;;;s5;s1s5s6;s5;s2s6s7;s3s4s7;s3;s9;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.7228264 0.2805010 0.2026098 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= 3403 NPrTT= 16893 LenC2= 3277 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 134 RedAO= T EigKep= 1.47D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -518.119905802609 -517.390981762175 0.728924040435 -517.945869338406 -0.554887576231 -518.272053918484 -0.326184580078 -518.289581443281 -0.017527524797 -518.306988568313 -0.017407125031 -518.308117331526 -0.001128763214 -518.308471635656 -0.000354304130 -518.308573509611 -0.000101873954 -518.308589072746 -0.000015563135 -518.308592506837 -0.000003434091 -518.308592743660 -0.000000236823 -518.308592792354 -0.000000048695 -518.308592795093 -0.000000002739 -518.308592795295 -0.000000000202 -518.308592795325 -0.000000000029 -518.308592795331 -0.000000000006 -518.308592795 17 4.983978379332e+02 -2.476482314611e+03 8.218061546844e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214933. IVT= 74278 IEndB= 74278 NGot= 939524096 MDV= 898539284 LenX= 898539284 LenY= 898520887 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523778 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146307. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 55 vectors produced by pass 0 Test12= 6.86D-15 1.75D-09 XBig12= 3.02D+02 1.26D+01. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.86D-15 1.75D-09 XBig12= 1.91D+02 4.14D+00. 54 vectors produced by pass 2 Test12= 6.86D-15 1.75D-09 XBig12= 1.01D+00 2.75D-01. 54 vectors produced by pass 3 Test12= 6.86D-15 1.75D-09 XBig12= 2.28D-03 9.60D-03. 46 vectors produced by pass 4 Test12= 6.86D-15 1.75D-09 XBig12= 5.48D-07 1.05D-04. 13 vectors produced by pass 5 Test12= 6.86D-15 1.75D-09 XBig12= 6.40D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 6.86D-15 1.75D-09 XBig12= 4.64D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.537 -2.932 127.759 0.017 -0.044 50.927 296.104 -9.014 265.410 0.027 -0.265 75.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S Fri Oct 6 20:46:13 2017 -18.82101 -18.77497 -14.10224 -14.02785 -10.05312 -10.02787 -9.99934 -9.98324 -9.96052 -9.95220 -1.02487 -0.98424 -0.94413 -0.86009 -0.79796 -0.76461 -0.72429 -0.68034 -0.66053 -0.59176 -0.55763 -0.52810 -0.49029 -0.46186 -0.45879 -0.43282 -0.42754 -0.41874 -0.39151 -0.39001 -0.38926 -0.37875 -0.36864 -0.32253 -0.31159 -0.29210 -0.28630 -0.27049 -0.26061 -0.25784 -0.25580 -0.24287 -0.22322 -0.09700 -0.07464 -0.04341 -0.03274 0.02650 0.02964 0.03296 0.04058 0.04201 0.05061 0.05853 0.05906 0.07590 0.10666 0.11491 0.12512 0.14547 0.15311 0.16606 0.16728 0.17684 0.18259 0.21512 0.21730 0.22441 0.22857 0.24935 0.25348 0.27381 0.28305 0.28682 0.29825 0.31469 0.31765 0.31892 0.33945 0.36973 0.38873 0.38976 0.40661 0.43351 0.43494 0.44408 0.44682 0.45104 0.46618 0.47204 0.47900 0.49365 0.50838 0.55351 0.58225 0.60583 0.61293 0.62967 0.69286 0.69470 0.75479 0.78926 0.80975 0.83986 0.84018 0.87588 0.89164 0.91305 0.95178 1.01086 1.02775 1.03531 1.05181 1.05535 1.09284 1.12707 1.18895 1.23604 1.38818 1.43114 1.64882 1.71738 7.76283 8.68156 22.30347 22.39763 22.49737 22.52182 22.57059 22.63777 31.44792 31.51515 41.49225 41.53741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br O O N N C C C C C C H H H H H H 0.090897 0.064339 -0.257355 -0.283692 -0.139967 0.065687 0.328473 -0.160305 -0.650586 -0.328519 0.211459 -0.494795 0.257367 0.310431 0.257417 0.244608 0.244685 0.239857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O N N C C C C C C 0.090897 0.064339 -0.257355 -0.283692 -0.139967 0.065687 0.328473 -0.160305 0.174629 -0.328519 0.211459 0.234355 0.00000 2.20856764e-01 1.28978718e+00 3.78836027e-03 1.80536624e+02 -2.93183520e+00 1.27758757e+02 1.73979209e-02 -4.42741845e-02 5.09268373e+01 -5.1631 -0.4531 -0.0002 0.0003 0.0005 4.5676 32.4680 62.1703 88.0477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4606 62.1596 88.0415 107.2657 107.5831 134.1946 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