Gaussian 09 GINC-KIMIK2073 CBGUSER 000233590 EM64L-G09RevD.01 19-Dec-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 187.95899999999995 0 1 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20821.inp" -scrdir="/scratch/" chk=000233590.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 8 8 8 7 9 7 9 14 9 15 16 7 8 10 11 12 13 1.9648 1.2027 1.2093 1.4319 1.4405 1.0217 1.4033 1.0105 1.0004 1.5228 1.5199 1.1126 1.1128 1.1068 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 9 15 7 7 7 8 8 10 2 2 4 1 1 1 6 6 12 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 15 16 16 8 10 11 10 11 11 4 6 6 6 12 13 12 13 13 4 5 5 123.9043 118.0502 118.0455 118.1044 125.1508 116.7448 109.7438 110.3985 110.3016 110.3328 110.3333 105.6686 123.0144 124.7559 112.2297 110.2851 107.4564 107.4605 111.9942 111.9842 107.4347 124.6084 121.5383 113.8534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 7 7 14 14 15 15 16 16 8 8 10 10 11 11 7 7 7 10 10 10 11 11 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 6 2 6 3 5 3 5 3 4 3 4 2 4 2 4 2 4 1 12 13 1 12 13 1 12 13 0.1752 -179.8131 -179.82 0.1916 0.1383 -179.8631 -179.8665 0.1321 -0.0006 -179.9992 -179.9759 0.0255 0.3965 -179.6154 122.2226 -57.7892 -121.3671 58.6211 -179.9757 60.4067 -60.3594 58.1589 -61.4587 177.7752 -58.2311 -177.8487 61.3851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2191 LenP2D= 7843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 3.93D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00503 0.00795 0.01156 0.01212 0.01270 0.01408 0.01648 0.01649 0.04348 0.04875 0.05573 0.05776 0.08982 0.12585 0.14503 0.15971 0.15996 0.16000 0.16048 0.16392 0.20939 0.21983 0.22251 0.23568 0.24995 0.25015 0.28865 0.30098 0.30950 0.32308 0.32330 0.32883 0.32935 0.38711 0.40136 0.44113 0.45686 0.46401 0.47857 0.88102 1.01337 RFO step: Lambda=-1.99379480D-06. 1 2 3 0.00240522 0.00000680 0.00000000 0.00000434 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.83060 2.36758 2.36688 2.67124 2.71095 1.93424 2.63649 1.92348 1.92443 2.91921 2.89226 2.09234 2.09238 2.07524 2.07518 2.21758 2.01690 2.04870 2.03024 2.17990 2.07304 1.92527 1.91505 1.91406 1.92004 1.91987 1.86875 2.18054 2.14689 1.95576 1.91412 1.84645 1.84662 1.96448 1.96428 1.92039 2.17889 2.14678 1.95751 0.00253 -3.13864 -3.14038 0.00163 0.00366 -3.14031 -3.13660 0.00262 -0.00051 -3.13979 -3.14077 0.00315 0.00617 -3.13583 2.12419 -1.01781 -2.11097 1.03022 -3.14073 1.09201 -1.09019 1.02741 -1.02304 3.07795 -1.02704 -3.07750 1.02350 0.00009 -0.00040 -0.00069 -0.00016 0.00022 -0.00003 0.00023 -0.00005 -0.00014 -0.00002 0.00016 0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00013 -0.00014 -0.00010 0.00007 0.00007 0.00003 0.00003 -0.00010 -0.00004 -0.00023 0.00027 -0.00012 -0.00006 -0.00006 0.00015 0.00015 -0.00010 -0.00006 -0.00008 0.00014 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00005 0.00006 0.00005 -0.00006 0.00007 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00001 -0.00009 0.00004 0.00010 -0.00001 0.00020 0.00007 0.00004 -0.00014 -0.00008 0.00003 -0.00010 -0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00004 -0.00003 0.00000 0.00004 -0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00004 -0.00014 0.00010 -0.00008 -0.00005 -0.00005 0.00003 0.00003 0.00012 -0.00001 -0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 -0.00006 0.00004 0.00004 0.00000 0.00011 -0.00010 0.00004 0.00015 -0.00006 -0.00003 0.00007 -0.00014 0.00102 -0.00027 -0.00061 -0.00055 0.00047 -0.00003 0.00039 -0.00014 -0.00031 -0.00005 0.00051 0.00003 0.00003 -0.00003 -0.00003 0.00016 0.00038 -0.00054 0.00000 0.00083 -0.00083 -0.00023 0.00067 0.00071 0.00010 0.00010 -0.00136 -0.00005 -0.00113 0.00118 -0.00087 -0.00092 -0.00090 0.00112 0.00114 0.00015 -0.00021 -0.00030 0.00052 0.00036 -0.00032 0.00086 0.00018 -0.00319 0.00476 -0.00370 0.00426 0.00348 -0.00431 0.00491 -0.00287 -0.00072 -0.00005 -0.00030 0.00036 -0.00115 -0.00049 -0.00001 0.00101 -0.00100 -0.00076 0.00026 -0.00174 0.00079 0.00181 -0.00020 0.00122 -0.00021 -0.00057 -0.00069 0.00039 -0.00001 0.00028 -0.00017 -0.00035 -0.00007 0.00046 0.00003 0.00003 -0.00005 -0.00004 0.00021 0.00037 -0.00058 -0.00004 0.00083 -0.00079 -0.00031 0.00068 0.00073 0.00009 0.00009 -0.00129 -0.00001 -0.00128 0.00129 -0.00096 -0.00097 -0.00095 0.00115 0.00117 0.00026 -0.00024 -0.00033 0.00056 0.00036 -0.00032 0.00084 0.00017 -0.00317 0.00474 -0.00366 0.00424 0.00345 -0.00428 0.00490 -0.00284 -0.00072 -0.00006 -0.00036 0.00030 -0.00111 -0.00045 -0.00001 0.00112 -0.00110 -0.00071 0.00041 -0.00181 0.00076 0.00188 -0.00033 3.83182 2.36737 2.36631 2.67055 2.71134 1.93423 2.63678 1.92331 1.92408 2.91914 2.89272 2.09237 2.09241 2.07520 2.07514 2.21779 2.01727 2.04812 2.03021 2.18073 2.07225 1.92496 1.91573 1.91479 1.92014 1.91995 1.86745 2.18053 2.14561 1.95705 1.91317 1.84548 1.84567 1.96563 1.96544 1.92066 2.17865 2.14645 1.95807 0.00289 -3.13897 -3.13953 0.00180 0.00049 -3.13557 -3.14026 0.00687 0.00294 3.13912 -3.13587 0.00031 0.00545 -3.13589 2.12382 -1.01752 -2.11207 1.02977 -3.14073 1.09312 -1.09128 1.02670 -1.02263 3.07615 -1.02628 -3.07561 1.02317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000688 0.000135 0.008951 0.002403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604783e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 5 6 6 6 6 8 8 8 7 9 7 9 14 9 15 16 7 8 10 11 12 13 2.0271 1.2529 1.2525 1.4136 1.4346 1.0236 1.3952 1.0179 1.0184 1.5448 1.5305 1.1072 1.1072 1.0982 1.0981 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 7 7 9 9 9 15 7 7 7 8 8 10 2 2 4 1 1 1 6 6 12 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 14 14 15 16 16 8 10 11 10 11 11 4 6 6 6 12 13 12 13 13 4 5 5 127.0582 115.5599 117.3818 116.3243 124.8992 118.7764 110.3096 109.7245 109.6675 110.0104 110.0002 107.0712 124.9356 123.0075 112.0569 109.6712 105.7938 105.8035 112.5563 112.5448 110.0305 124.841 123.0017 112.1572 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 9 9 14 14 7 7 14 14 15 15 16 16 8 8 10 10 11 11 7 7 7 10 10 10 11 11 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 6 2 6 3 5 3 5 3 4 3 4 2 4 2 4 2 4 1 12 13 1 12 13 1 12 0.1451 -179.8311 -179.9303 0.0935 0.2095 -179.9263 -179.7138 0.1503 -0.0294 180.1036 -179.9527 0.1802 0.3537 -179.6696 121.7069 -58.3164 -120.9496 59.0271 -179.9504 62.5673 -62.4631 58.8665 -58.6158 176.3538 -58.8452 -176.3275 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.709223 0.000000 7.182523 2.777391 0.000000 5.323011 2.318078 2.348697 0.000000 7.664820 4.272863 2.281874 2.383107 0.000000 2.870781 2.419382 4.418864 2.453383 4.811919 0.000000 4.255312 1.202687 2.932469 1.431922 3.740035 1.522773 0.000000 1.964840 2.757583 5.342094 3.773787 6.155323 1.519898 2.488502 0.000000 6.696565 2.896784 1.209321 1.440514 1.403277 3.832979 2.535087 5.019641 0.000000 3.025309 3.146934 4.825633 2.717477 4.898462 1.112645 2.176674 2.173315 4.102962 0.000000 3.026052 3.141769 4.822483 2.722316 4.904763 1.112814 2.175566 2.173449 4.104782 1.773450 0.000000 2.527929 2.739312 5.383067 4.099686 6.414907 2.189801 2.766128 1.106830 5.209868 2.550643 3.109640 0.000000 2.528033 2.734097 5.380835 4.103152 6.420035 2.189728 2.765625 1.106897 5.211719 3.109444 2.550153 1.784501 0.000000 5.273264 3.200272 3.224788 1.021719 2.517481 2.539780 2.114301 4.031223 2.122025 2.535868 2.547436 4.486007 4.492609 0.000000 8.624213 4.951881 2.515725 3.307511 1.010510 5.758670 4.586519 7.048894 2.079980 5.869612 5.874445 7.253091 7.257385 3.525797 0.000000 7.602883 4.794671 3.199814 2.610007 1.000366 4.841265 4.041791 6.291208 2.141571 4.788018 4.798599 6.641283 6.649099 2.330060 1.712218 0.000000 4.6072098 0.3083160 0.2900358 -10.03037 -9.95860 -9.93749 -1.01107 -0.99032 -0.87103 -0.83160 -0.77842 -0.71160 -0.62590 -0.57041 -0.53743 -0.52745 -0.48579 -0.45604 -0.45370 -0.40993 -0.39337 -0.37178 -0.37111 -0.36677 -0.34561 -0.33510 -0.25734 -0.25552 -0.24710 -0.24632 -0.24279 -0.21196 -0.05582 -0.04509 0.01297 0.01461 0.03610 0.03769 0.04771 0.06796 0.09050 0.10980 0.12080 0.14121 0.15097 0.16396 0.18016 0.18086 0.19814 0.20996 0.24447 0.26237 0.28178 0.28938 0.29140 0.30434 0.33064 0.34507 0.37618 0.37741 0.39316 0.41183 0.44085 0.45658 0.46046 0.48307 0.49818 0.52458 0.52986 0.54919 0.56354 0.60069 0.63720 0.72087 0.75834 0.76790 0.77564 0.80403 0.81990 0.85276 0.89669 0.92542 0.94913 1.02585 1.03676 1.04122 1.05157 1.08070 1.08543 1.27352 1.31570 1.37865 1.64368 1.65281 6.68954 22.36016 22.40066 22.51924 22.63141 31.42669 31.45479 41.52379 41.52999 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 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0.00209 0.06877 0.47396 0.14917 -0.54216 -0.19927 0.01107 -0.15608 -0.01230 -0.01857 -0.01722 -0.01902 -0.03151 0.00204 0.00698 -0.01378 0.00003 -0.00005 0.00007 0.00005 -0.00012 -0.00002 -0.00001 -0.00007 0.00843 0.01671 0.05763 0.11704 0.00796 -0.01543 -0.05091 0.07944 -0.04937 -0.20494 -0.13689 -0.00314 0.05653 0.00003 0.00418 0.00067 -0.00068 -0.06255 -0.00950 0.00007 0.00022 -0.02455 -0.00115 0.04703 0.00039 0.04232 -0.00006 -0.00316 0.00070 0.03503 0.03911 0.00047 -0.01719 -0.07065 0.07477 -0.07642 -0.06393 -0.01597 0.00110 0.01671 -0.06012 -0.02529 -0.00044 0.08444 -0.00001 -0.02558 -0.00213 -0.09784 0.03146 -0.00058 -0.07906 -0.08954 0.07754 0.00952 0.11674 -0.07970 -0.11003 -0.00059 0.00166 0.01255 0.00090 -0.20812 -0.00362 -0.06932 -0.15697 0.03671 0.14743 0.05644 -0.11139 -0.00125 0.00091 -0.29099 0.37141 -0.19959 0.29052 -0.72267 0.13845 -0.76533 -0.32464 -0.02449 0.38438 0.01005 0.26139 -0.40434 -0.07385 0.19308 0.22668 -0.01861 0.01518 0.00705 -0.00082 0.00105 0.00294 -0.00455 -0.00233 -0.00423 0.00782 -0.00014 0.00041 0.00007 0.00045 -0.00044 0.00090 0.00008 0.00041 -0.00178 -0.00898 0.01813 0.00234 -0.00347 0.00501 -0.01441 0.04330 -0.02609 -0.11540 -0.07587 -0.00237 0.04379 -0.00002 -0.00025 0.00048 -0.00233 -0.07629 -0.02170 0.00007 0.00024 -0.04272 -0.00199 0.08347 0.00067 0.08180 0.00023 -0.04479 0.01372 0.70741 0.58758 0.00687 -0.25207 -0.58997 1.43132 -0.73150 -0.63261 0.01881 0.00037 0.32019 -0.09765 -0.56673 0.00014 -0.03406 0.00112 -0.00427 -0.01728 -1.29482 -0.58145 -0.00611 -0.39722 -0.25965 -0.01097 0.00192 0.33490 -0.04055 -0.35491 -0.00113 -0.03589 -0.00133 0.00154 -0.55307 -0.00998 -0.28493 -0.41809 0.34104 0.47626 -0.02689 0.20117 0.01323 0.01630 2.26924 -0.26801 0.75033 -0.44945 1.49365 -0.79876 0.09000 0.14556 -0.02370 0.27185 -0.01235 -0.35436 0.47194 0.32205 -0.53481 -0.24964 0.20138 -0.14362 0.00393 -0.04155 0.00196 -0.00686 -0.01935 0.00382 0.01372 -0.01132 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21213 0.77089 1.04615 1.25570 1.36526 0.26707 0.45604 0.55474 0.02488 0.02301 0.02476 1.13246 0.85919 0.97865 0.83070 1.33428 1.08160 0.99203 0.41096 0.17975 0.34413 1.13245 0.85923 0.97667 0.82245 1.28309 1.08465 1.04554 0.40004 0.21234 0.36651 1.15921 0.83110 0.82768 0.73112 0.95785 0.97300 1.17472 0.13842 0.15833 0.51571 1.15908 0.83136 0.82215 0.71781 0.97464 0.96749 1.21491 0.23752 0.16568 0.57017 1.17423 0.81415 0.72489 0.64849 0.85661 0.90166 0.93709 0.08149 0.16598 0.20565 1.17453 0.81412 0.79578 0.21605 0.88748 0.87225 0.73478 0.04849 0.03611 0.14219 1.17438 0.81419 0.72408 0.81328 0.74790 0.88165 0.98306 0.07547 0.13112 0.32594 1.17448 0.81446 0.79591 0.10954 0.84429 0.87395 0.78286 0.13555 0.04347 0.14205 0.50372 0.23404 0.50358 0.23346 0.50574 0.19570 0.50567 0.19536 0.49802 0.20021 0.48985 0.16233 0.50283 0.19451 1.6823 -6.0649 -0.0252 6.2939 -66.4884 -60.8949 -62.5036 -13.7297 -0.0674 0.0007 -3.1928 2.4008 0.7920 -13.7297 -0.0674 0.0007 228.5435 -0.1552 -0.0446 50.9430 -19.9277 -0.1801 41.5032 11.5625 -0.1468 0.0531 -3069.4227 -292.8716 -80.3731 -142.2949 -1.3273 -74.2501 -0.0683 -0.4517 -0.3579 -534.2749 -547.8582 -66.4869 -0.0338 -0.4835 -7.6370 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.799137 0.000000 7.341839 2.916312 0.000000 5.374572 2.365628 2.383232 0.000000 7.642875 4.350472 2.327834 2.348236 0.000000 2.922364 2.462650 4.504091 2.454491 4.755271 0.000000 4.339375 1.252870 3.003648 1.413562 3.710543 1.544779 0.000000 2.027066 2.785219 5.461888 3.785920 6.133355 1.530521 2.523908 0.000000 6.768168 2.997851 1.252501 1.434574 1.395171 3.848083 2.549557 5.065045 0.000000 3.064226 3.179031 4.886445 2.714286 4.816633 1.107219 2.183299 2.174441 4.097026 0.000000 3.063871 3.174491 4.883576 2.718736 4.822515 1.107241 2.182581 2.174327 4.099142 1.780928 0.000000 2.554749 2.791604 5.543587 4.130742 6.432476 2.199530 2.821964 1.098172 5.290692 2.538481 3.106165 0.000000 2.554870 2.785843 5.540458 4.133243 6.436436 2.199364 2.820941 1.098139 5.291824 3.106125 2.538311 1.799447 0.000000 5.258960 3.228449 3.258898 1.023557 2.461535 2.487774 2.072278 3.991866 2.111002 2.487117 2.496620 4.460913 4.465909 0.000000 8.622755 5.041944 2.532506 3.274512 1.017864 5.717307 4.568672 7.047980 2.059621 5.799512 5.803682 7.297068 7.299897 3.476881 0.000000 7.496314 4.842582 3.260560 2.566734 1.018364 4.725996 3.978270 6.204451 2.146937 4.647455 4.657811 6.590656 6.597607 2.249043 1.752454 0.000000 4.2370716 0.3029632 0.2837720 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= 103 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2278 NPrTT= 11370 LenC2= 2186 LenP2D= 7830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 4.15D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -429.187214776561 -428.882860372711 0.304354403849 -429.334696470833 -0.451836098121 -429.454360061983 -0.119663591150 -429.463895944506 -0.009535882523 -429.467089611571 -0.003193667065 -429.467509166384 -0.000419554813 -429.467535343917 -0.000026177533 -429.467537614081 -0.000002270163 -429.467537875927 -0.000000261846 -429.467537896145 -0.000000020218 -429.467537898707 -0.000000002562 -429.467537898991 -0.000000000284 -429.467537899002 -0.000000000011 -429.467537899 14 4.190948314684e+02 -1.830775301625e+03 5.668729390619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16470096. IVT= 52917 IEndB= 52917 NGot= 402653184 MDV= 387112873 LenX= 387112873 LenY= 387101407 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.61856363e-01 -2.38611419e+00 -9.89553573e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 -0.015202072 -0.007409889 0.000015038 0.000255069 0.074854433 0.000074113 0.016616491 0.063217719 0.000363203 0.003393995 0.000466153 -0.000004749 -0.007728864 0.004405433 0.000040257 -0.004320662 -0.012108432 0.000142300 0.011315402 -0.072517068 -0.000120771 0.008132773 0.018325525 -0.000015454 -0.009301259 -0.056228493 -0.000332481 0.000640610 0.002770483 0.001729202 0.000594886 0.002783676 -0.001832024 -0.000618728 -0.004009957 0.002629297 -0.000604076 -0.004072413 -0.002644513 -0.001680722 -0.000486080 0.000020256 0.004722654 0.006302930 0.000042157 -0.006215496 -0.016294021 -0.000105831 0.074854433 0.020358387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.476373140797 -429.476408479473 -0.000035338677 -429.476387366649 0.000021112825 -429.476443274410 -0.000055907762 -429.476443819740 -0.000000545330 -429.476443915491 -0.000000095751 -429.476443919363 -0.000000003873 -429.476443920421 -0.000000001057 -429.476443920548 -0.000000000128 -429.476443920555 -0.000000000006 -429.476443921 10 4.187067926305e+02 -1.820715437542e+03 5.620464830797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=16469748. IVT= 52917 IEndB= 52917 NGot= 402653184 MDV= 387112873 LenX= 387112873 LenY= 387101407 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= 5565 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 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 -18.763550 -18.749225 -14.064694 -14.041861 -10.055016 -10.034469 -9.962875 -9.941600 -0.989180 -0.966818 -0.879056 -0.839024 -0.769269 -0.709995 -0.635666 -0.575435 -0.545262 -0.532370 -0.489230 -0.456504 -0.450810 -0.410708 -0.390667 -0.369346 -0.369127 -0.367438 -0.338298 -0.333363 -0.260149 -0.252661 -0.247441 -0.247026 -0.242657 -0.212516 -0.067780 -0.059837 0.002028 0.004514 0.034138 0.038568 0.043601 0.060576 0.082917 0.105831 0.117221 0.132994 0.154916 0.160258 0.173714 0.178270 0.200763 0.204248 0.243516 0.259528 0.277268 0.280611 0.289734 0.299263 0.326357 0.344714 0.366229 0.375445 0.392334 0.403366 0.437646 0.457819 0.457893 0.465085 0.490674 0.491644 0.513285 0.527699 0.563050 0.591932 0.639149 0.721055 0.764237 0.766253 0.770659 0.788564 0.809790 0.844739 0.890948 0.910820 0.941794 1.001395 1.027741 1.045465 1.049031 1.079264 1.091169 1.268620 1.309101 1.366641 1.640544 1.660773 6.482461 22.342662 22.391274 22.513523 22.619602 31.414662 31.443632 41.520313 41.527574 29.116920 29.117370 22.044732 22.046408 15.961201 15.958662 15.958602 15.955572 2.362892 2.619235 2.235724 2.081705 0.981701 1.152283 1.601543 1.496023 1.689370 1.474679 1.533373 0.950052 1.495226 1.303893 1.690902 1.417673 1.787829 2.332676 1.172242 1.481542 2.006210 0.964766 0.753259 2.011303 2.126031 2.471795 2.181867 1.345666 2.349117 1.234209 0.564204 0.286139 0.590394 1.198514 1.476687 1.262215 1.209029 1.898738 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0.00524 0.01258 0.00116 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21343 0.76909 1.05368 1.23990 1.36194 0.29522 0.45614 0.56330 0.02456 0.02392 0.02644 1.13256 0.85912 0.98159 0.85521 1.33413 1.04283 0.99007 0.43177 0.19872 0.35827 1.13255 0.85915 0.98027 0.84472 1.27129 1.05760 1.04663 0.40787 0.23481 0.37866 1.15919 0.83111 0.82931 0.72128 0.96393 0.97646 1.17177 0.12300 0.15576 0.50570 1.15910 0.83136 0.82187 0.72501 0.98033 0.95836 1.20956 0.24209 0.16643 0.56017 1.17425 0.81416 0.72529 0.65409 0.84807 0.89926 0.93980 0.07878 0.17018 0.20322 1.17459 0.81416 0.79464 0.23598 0.87527 0.86256 0.72442 0.05530 0.03056 0.15226 1.17445 0.81417 0.72962 0.80689 0.73237 0.86352 0.98831 0.09061 0.13459 0.31313 1.17453 0.81448 0.79678 0.11523 0.83450 0.86802 0.77604 0.14190 0.03222 0.14902 0.50601 0.23205 0.50593 0.23139 0.50868 0.19105 0.50864 0.19066 0.49817 0.19599 0.48543 0.16083 0.49334 0.19741 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O N N C C C C H H H H H H H -0.027627 -0.184263 -0.213542 -0.437515 -0.654273 -0.507098 0.280258 -0.647650 0.297294 0.261939 0.262677 0.300274 0.300699 0.305834 0.353737 0.309256 0.00000 7.31381969e-01 -2.55031189e+00 -1.03239944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8590 -6.4822 -0.0262 6.7436 -68.2124 -61.5625 -62.6515 -15.2209 -0.0591 0.0004 -4.0703 2.5796 1.4906 -15.2209 -0.0591 0.0004 227.2705 -0.4942 -0.0817 51.4057 -20.2180 -0.1778 41.0576 12.0076 -0.1519 0.0458 -3152.1821 -318.1315 -80.7416 -186.6057 -0.8973 -100.3243 -0.0439 -0.2421 -0.3288 -544.8615 -554.4245 -70.8004 -0.1023 -0.4266 -16.7272 0 -429.4764439 8.563E-9 2.052E-4 -3.0261326,1.9178784,1.1082542,-11.3163647,-0.0439347,0.0003167 C01 [X(C4H7Br1N2O2)] 0.731382 -2.5503119 -0.010324 @ -0.000070103 -0.000054238 -0.000000501 -0.000093074 -0.000399230 -0.000012534 -0.000215000 -0.000656279 -0.000114132 -0.000390891 0.000199450 -0.000069122 0.000030055 -0.000166291 -0.000056022 0.000083281 0.000141269 -0.000000303 0.000213105 0.000113826 0.000006996 0.000303209 0.000261951 0.000002636 0.000284077 0.000766082 0.000278710 -0.000047023 -0.000117793 0.000074613 -0.000048813 -0.000123533 -0.000076276 -0.000132284 0.000012219 0.000006894 -0.000131789 0.000012711 -0.000006758 0.000074016 0.000015100 -0.000004589 -0.000033375 -0.000094620 -0.000008901 0.000174609 0.000089378 -0.000020712 187.95899999999995 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000233590 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.95899999999995 0 1 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11175.inp" -scrdir="/scratch/" chk=000233590-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 000233590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 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 (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| 0.000720 0.000204 0.032324 0.008094 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.142651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 410.4856998714 105 239 105 34 34 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 4.799137 0.000000 7.341839 2.916311 0.000000 5.374572 2.365628 2.383231 0.000000 7.642875 4.350472 2.327834 2.348236 0.000000 2.922364 2.462650 4.504091 2.454491 4.755270 0.000000 4.339375 1.252870 3.003648 1.413562 3.710543 1.544778 0.000000 2.027066 2.785220 5.461888 3.785921 6.133355 1.530521 2.523908 0.000000 6.768169 2.997851 1.252501 1.434574 1.395171 3.848083 2.549558 5.065045 0.000000 3.064227 3.179031 4.886444 2.714286 4.816633 1.107220 2.183299 2.174441 4.097026 0.000000 3.063872 3.174491 4.883575 2.718736 4.822514 1.107241 2.182580 2.174327 4.099142 1.780928 0.000000 2.554749 2.791604 5.543586 4.130742 6.432475 2.199530 2.821964 1.098171 5.290692 2.538480 3.106165 0.000000 2.554870 2.785844 5.540458 4.133243 6.436437 2.199364 2.820941 1.098140 5.291825 3.106125 2.538311 1.799447 0.000000 5.258961 3.228449 3.258898 1.023558 2.461535 2.487775 2.072279 3.991866 2.111002 2.487118 2.496620 4.460913 4.465909 0.000000 8.622756 5.041945 2.532506 3.274512 1.017864 5.717307 4.568673 7.047981 2.059621 5.799512 5.803682 7.297068 7.299897 3.476881 0.000000 7.496315 4.842582 3.260561 2.566735 1.018365 4.725996 3.978271 6.204452 2.146937 4.647456 4.657812 6.590656 6.597607 2.249043 1.752454 0.000000 C4H7BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.95899999999995 AuxInfo=1/0/N:6,8,7,9,1,5,4,2,3/CRV:3.3,4.3,8.1,9.1/rA:16BrO1O1NNCC3CC3HHHHHHH/rB:;;;;;s2s4s6;s1s6;s3s4s5;s6;s6;s8;s8;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 4.2370715 0.3029632 0.2837720 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= 2278 NPrTT= 11370 LenC2= 2186 LenP2D= 7830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 105 RedAO= T EigKep= 4.15D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 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= 104 104 104 104 104 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -429.188135419297 -428.713634805713 0.474500613584 -429.188645571847 -0.475010766134 -429.470718105537 -0.282072533689 -429.474858089018 -0.004139983481 -429.476120751536 -0.001262662518 -429.476366037385 -0.000245285849 -429.476434738387 -0.000068701002 -429.476451302968 -0.000016564581 -429.476452099582 -0.000000796615 -429.476452189678 -0.000000090096 -429.476452191298 -0.000000001619 -429.476452192048 -0.000000000750 -429.476452192064 -0.000000000016 -429.476452192065 -0.000000000001 -429.476452192 15 4.187067336370e+02 -1.820715315902e+03 5.620464302011e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=16469920. IVT= 53089 IEndB= 53089 NGot= 939524096 MDV= 923983613 LenX= 923983613 LenY= 923972147 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=16459890. 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= 5565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.73D-15 1.96D-09 XBig12= 1.37D+02 6.20D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.73D-15 1.96D-09 XBig12= 7.19D+01 1.40D+00. 48 vectors produced by pass 2 Test12= 4.73D-15 1.96D-09 XBig12= 2.63D-01 9.47D-02. 48 vectors produced by pass 3 Test12= 4.73D-15 1.96D-09 XBig12= 3.79D-04 3.71D-03. 31 vectors produced by pass 4 Test12= 4.73D-15 1.96D-09 XBig12= 4.40D-08 2.54D-05. 4 vectors produced by pass 5 Test12= 4.73D-15 1.96D-09 XBig12= 7.59D-12 4.99D-07. 1 vectors produced by pass 6 Test12= 4.73D-15 1.96D-09 XBig12= 3.18D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 228 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.392 -3.167 77.846 -0.045 0.001 39.855 159.019 -16.228 170.073 -0.088 -0.042 59.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT330.200S 2017-12-19T11:07:23.000+01:00 -18.76355 -18.74923 -14.06469 -14.04186 -10.05502 -10.03447 -9.96287 -9.94160 -0.98918 -0.96682 -0.87906 -0.83902 -0.76927 -0.71000 -0.63567 -0.57543 -0.54526 -0.53237 -0.48923 -0.45650 -0.45081 -0.41071 -0.39067 -0.36935 -0.36913 -0.36744 -0.33830 -0.33336 -0.26015 -0.25266 -0.24744 -0.24703 -0.24266 -0.21252 -0.06778 -0.05984 0.00203 0.00451 0.03413 0.03858 0.04360 0.06057 0.08292 0.10583 0.11722 0.13300 0.15492 0.16026 0.17372 0.17827 0.20076 0.20426 0.24351 0.25953 0.27726 0.28061 0.28973 0.29926 0.32635 0.34471 0.36623 0.37545 0.39233 0.40336 0.43764 0.45781 0.45789 0.46509 0.49066 0.49165 0.51328 0.52770 0.56305 0.59193 0.63914 0.72106 0.76422 0.76625 0.77065 0.78856 0.80979 0.84474 0.89095 0.91082 0.94179 1.00136 1.02775 1.04546 1.04903 1.07927 1.09117 1.26861 1.30911 1.36664 1.64056 1.66080 6.48249 22.34266 22.39127 22.51352 22.61961 31.41466 31.44363 41.52031 41.52757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O O N N C C C C H H H H H H H -0.027619 -0.184300 -0.213531 -0.437569 -0.654259 -0.507118 0.280337 -0.647647 0.297269 0.261943 0.262680 0.300274 0.300699 0.305850 0.353738 0.309255 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O N N C C C C -0.027619 -0.184300 -0.213531 -0.131720 0.008733 0.017505 0.280337 -0.046675 0.297269 0.00000 -5.94920941e-01 -2.58556101e+00 4.98895929e-03 1.16392263e+02 -3.16701519e+00 7.78462049e+01 -4.53457775e-02 1.34057587e-03 3.98548814e+01 -40.3627 -2.2241 -0.0007 -0.0006 -0.0006 5.5892 8.3557 17.8516 53.6046 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 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 -40.3335 17.1694 53.5099 82.1150 127.2633 170.3574 222.2871 324.8464 342.1872 399.2056 521.6233 538.7507 554.9074 605.3952 625.9485 725.8853 740.8542 773.8438 878.6783 933.2759 962.3831 1052.1696 1084.5454 1118.4843 1155.7235 1226.0066 1275.7442 1290.1485 1319.5869 1440.2602 1451.4905 1454.2733 1615.0971 1650.2522 1701.6204 2991.0466 3047.8472 3084.8325 3171.3291 3513.2661 3532.1832 3686.4281 4.6438 2.2347 4.5713 6.6620 3.6515 14.4086 7.9229 1.2017 4.9875 5.4610 4.8026 1.2228 2.2948 5.0127 1.1530 8.2918 4.8218 1.3023 3.8801 6.2559 1.4969 2.0517 3.7300 1.2063 2.1938 1.2662 1.1461 2.5640 1.8111 1.5428 1.2639 1.1619 1.1809 4.7753 6.9360 1.0593 1.1012 1.0572 1.1113 1.0751 1.0474 1.1040 0.0045 0.0004 0.0077 0.0265 0.0348 0.2464 0.2307 0.0747 0.3441 0.5128 0.7699 0.2091 0.4163 1.0824 0.2662 2.5742 1.5593 0.4595 1.7650 3.2104 0.8168 1.3382 2.5850 0.8892 1.7264 1.1214 1.0991 2.5145 1.8581 1.8856 1.5689 1.4478 1.8149 7.6622 11.8327 5.5838 6.0273 5.9274 6.5851 7.8185 7.6994 8.8399 5.7047 0.9388 6.8421 9.5259 1.8029 0.0483 2.5804 44.4822 1.9471 6.2416 49.6166 245.6636 29.3318 13.1945 98.2712 39.9132 8.5569 26.4640 22.0241 17.4093 0.2320 11.0219 0.7609 1.5696 195.9681 27.2465 0.7213 206.9268 31.9269 417.3110 228.8111 109.2675 45.3997 8.7621 423.6803 16.4595 7.5796 4.8494 3.5795 4.3568 47.6081 37.3929 35 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.28 0.00 0.00 -0.33 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.07 0.02 -0.13 -0.17 -0.02 0.13 -0.17 -0.02 -0.10 0.13 0.01 0.10 0.13 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 0.73 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 0.09 0.00 0.00 -0.22 0.00 0.00 -0.03 0.06 0.26 0.35 -0.06 -0.26 0.34 0.04 0.28 -0.41 -0.04 -0.28 -0.41 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.16 0.00 0.00 -0.20 0.00 0.00 0.12 0.00 0.00 -0.29 0.00 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 0.04 0.04 -0.05 -0.33 -0.04 0.06 -0.33 -0.12 0.10 -0.33 0.12 -0.09 -0.33 0.00 0.00 -0.41 0.00 0.00 0.26 0.00 0.00 0.13 0.05 0.10 0.00 0.07 -0.23 0.00 0.13 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