Gaussian 09 GINC-KIMIK2030 CBGUSER 000242071 EM64L-G09RevD.01 18-Jan-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 223.9910999999999 0 1 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14859.inp" -scrdir="/scratch/" chk=000242071.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 000242071 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 14 14 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 8 10 11 6 7 10 10 11 20 8 13 14 9 15 16 11 17 12 18 19 21 22 23 1.9629 1.2143 1.2064 1.4874 1.4879 1.4116 1.4424 1.4133 1.0301 1.5287 1.1141 1.1139 1.5369 1.1186 1.1122 1.5246 1.1085 1.5248 1.1063 1.1101 1.0976 1.096 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 7 10 10 11 4 4 4 8 8 13 4 4 4 9 9 15 1 1 1 6 6 11 7 7 7 12 12 18 2 2 4 3 3 5 9 9 9 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 10 10 11 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 12 18 19 18 19 19 4 5 5 5 8 8 21 22 23 22 23 23 117.8017 118.8496 117.93 125.2372 116.0129 118.7394 105.0583 109.5344 112.4083 111.3173 111.3221 107.2518 113.0502 107.6766 107.8012 110.0912 111.2 106.7565 105.6836 102.8816 110.3818 110.2541 114.2912 112.5203 110.7282 110.6829 109.6564 109.9236 109.7453 105.994 124.5157 119.3421 116.0764 122.061 126.2362 111.6782 111.6796 112.0752 111.027 107.52 106.9765 107.2998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 20 20 10 10 20 20 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 6 6 17 17 7 7 7 18 18 18 19 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 13 14 8 13 14 9 15 16 9 15 16 2 5 2 5 2 4 2 4 3 8 3 8 1 11 17 1 11 17 1 11 17 12 18 19 12 18 19 12 18 19 3 5 3 5 3 5 21 22 23 21 22 23 21 22 23 155.4111 35.7476 -83.3752 -51.0784 -170.742 70.1353 69.505 -168.6634 -53.8202 -84.2519 37.5798 152.423 -165.6206 17.36 -12.1439 170.8366 -171.8678 5.315 6.9342 -175.883 -171.6551 10.0459 9.5728 -168.7262 -45.9689 64.5446 -167.5433 72.5 -176.9865 -49.0744 -167.892 -57.3785 70.5336 -179.1504 -56.988 59.6015 60.3846 -177.453 -60.8636 -57.724 64.4384 -178.9722 -111.6676 66.5452 136.0006 -45.7866 7.1212 -174.6661 -60.302 60.4154 -179.6055 177.0927 -62.19 57.7892 60.8936 -178.389 -58.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 138 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= 4371 NPrTT= 21798 LenC2= 4167 LenP2D= 14611. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 2.75D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00280 0.00439 0.00648 0.00740 0.00897 0.01267 0.01382 0.02825 0.03577 0.03663 0.03982 0.04452 0.04775 0.04863 0.05279 0.05528 0.05563 0.05760 0.07336 0.08082 0.09251 0.09494 0.09592 0.11334 0.12023 0.12735 0.15279 0.15913 0.15951 0.15990 0.16002 0.18330 0.20911 0.21843 0.22059 0.23057 0.23593 0.24542 0.24822 0.25344 0.28728 0.29437 0.29659 0.30555 0.31639 0.32153 0.32275 0.32328 0.32561 0.32789 0.32952 0.33004 0.33625 0.33906 0.33992 0.34101 0.38376 0.41717 0.42067 0.42988 0.73990 0.99788 RFO step: Lambda=-2.07943015D-06. 1 2 3 0.00136716 0.00000215 0.00000000 0.00000542 0.00000513 0.00000513 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 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.86278 2.38628 2.37739 2.78108 2.79449 2.61461 2.71170 2.64254 1.93720 2.89091 2.08341 2.10468 2.92287 2.08516 2.09365 2.89127 2.07673 2.91661 2.09516 2.09046 2.08942 2.09094 2.08700 2.08388 2.10949 2.08083 2.23575 1.99465 2.04619 1.95103 1.89808 1.93646 1.92486 1.87586 1.87621 1.98157 1.86760 1.88733 1.91278 1.92420 1.88735 1.92997 1.88381 1.81502 1.95406 1.96267 1.91186 1.94202 1.91961 1.89833 1.91279 1.92075 1.86888 2.18656 2.09272 2.00388 2.14514 2.15972 1.97831 1.93725 1.94311 1.93883 1.88148 1.88015 1.88035 2.57501 0.44561 -1.61448 -0.71135 -2.84075 1.38234 1.27077 -2.89977 -0.87034 -1.72845 0.38420 2.41363 -2.97138 0.16384 0.02569 -3.12227 -2.90417 0.24342 0.10965 -3.02595 3.11272 -0.03639 0.10213 -3.04697 -1.23196 0.86941 3.03081 0.88199 2.98336 -1.13843 2.92234 -1.25947 0.90192 -3.13223 -1.00929 1.03233 1.06387 -3.09638 -1.05475 -1.01159 1.11135 -3.13021 -1.54230 1.60687 2.61285 -0.52116 0.42323 -2.71078 -1.05400 1.04202 3.13769 3.10228 -1.08488 1.01079 1.05148 -3.13568 -1.04002 -0.00049 0.00003 0.00000 0.00004 -0.00002 0.00006 -0.00017 -0.00008 0.00008 -0.00013 0.00005 0.00010 0.00005 -0.00001 0.00001 -0.00003 0.00009 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00006 -0.00003 0.00009 0.00008 -0.00003 -0.00005 0.00000 0.00004 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00029 0.00010 0.00010 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00010 -0.00010 -0.00001 -0.00008 0.00012 -0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00004 0.00002 -0.00005 -0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00010 -0.00008 0.00007 0.00006 -0.00008 0.00009 -0.00005 0.00009 -0.00006 0.00005 -0.00010 -0.00010 -0.00012 -0.00004 -0.00003 -0.00004 0.00003 -0.00007 -0.00009 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00027 -0.00012 -0.00003 0.00012 -0.00010 0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00087 0.00008 0.00006 -0.00019 0.00010 -0.00009 -0.00045 -0.00030 0.00005 -0.00018 0.00000 0.00017 0.00003 0.00007 -0.00007 -0.00006 0.00006 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 0.00006 -0.00049 0.00009 0.00017 0.00002 -0.00023 -0.00029 0.00046 -0.00004 0.00013 -0.00002 -0.00005 0.00034 -0.00027 -0.00021 0.00016 0.00003 -0.00062 0.00007 0.00056 0.00057 -0.00034 -0.00024 0.00001 -0.00002 -0.00020 0.00007 -0.00010 0.00024 -0.00023 -0.00002 0.00021 -0.00021 -0.00012 0.00022 -0.00005 0.00009 -0.00015 0.00005 0.00003 0.00004 0.00205 0.00244 0.00237 -0.00129 -0.00090 -0.00097 0.00462 0.00456 0.00464 0.00786 0.00780 0.00788 0.00007 0.00366 -0.00322 0.00037 -0.00039 -0.00377 0.00263 -0.00076 0.00600 0.00123 0.00289 -0.00187 -0.00135 -0.00131 -0.00145 -0.00190 -0.00186 -0.00200 -0.00187 -0.00182 -0.00196 -0.00046 -0.00038 -0.00022 -0.00071 -0.00063 -0.00047 -0.00072 -0.00063 -0.00047 -0.00403 0.00078 -0.00367 0.00115 -0.00346 0.00136 0.00086 0.00095 0.00095 0.00083 0.00091 0.00092 0.00056 0.00064 0.00065 -0.00143 -0.00015 -0.00017 0.00045 -0.00010 0.00025 0.00002 0.00021 0.00009 0.00002 0.00013 0.00009 0.00011 -0.00007 0.00007 0.00006 0.00020 0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00003 -0.00037 0.00003 0.00049 0.00044 -0.00013 -0.00013 0.00053 0.00045 -0.00026 0.00035 -0.00073 -0.00039 0.00006 -0.00027 0.00027 0.00017 -0.00017 -0.00008 -0.00107 0.00048 0.00000 -0.00012 0.00055 0.00017 0.00003 0.00005 0.00013 -0.00024 0.00002 0.00002 0.00048 -0.00021 -0.00027 -0.00031 0.00022 0.00009 0.00002 -0.00022 0.00009 -0.00005 0.00013 0.00003 -0.00069 -0.00178 -0.00143 0.00058 -0.00052 -0.00017 -0.00604 -0.00597 -0.00607 -0.00725 -0.00717 -0.00727 -0.00016 0.00002 0.00103 0.00121 -0.00061 -0.00079 0.00117 0.00100 0.00059 0.00061 -0.00124 -0.00123 -0.00056 -0.00077 -0.00021 0.00061 0.00040 0.00095 -0.00008 -0.00029 0.00026 0.00074 0.00049 0.00062 0.00092 0.00067 0.00079 0.00101 0.00076 0.00089 -0.00083 -0.00084 0.00026 0.00025 -0.00050 -0.00051 -0.00033 -0.00053 -0.00057 -0.00025 -0.00045 -0.00049 -0.00014 -0.00033 -0.00038 -0.00230 -0.00007 -0.00012 0.00026 0.00000 0.00016 -0.00043 -0.00009 0.00014 -0.00016 0.00013 0.00026 0.00014 0.00000 0.00000 0.00000 0.00026 0.00003 -0.00002 -0.00001 -0.00006 -0.00001 -0.00007 -0.00037 0.00010 0.00001 0.00054 0.00005 -0.00010 0.00030 0.00016 0.00020 0.00032 -0.00059 -0.00041 0.00002 0.00007 0.00000 -0.00004 -0.00001 -0.00005 -0.00169 0.00054 0.00057 0.00046 0.00020 -0.00007 0.00004 0.00003 -0.00007 -0.00017 -0.00008 0.00025 0.00026 -0.00021 -0.00004 -0.00049 0.00012 0.00033 -0.00003 -0.00013 -0.00006 0.00000 0.00016 0.00008 0.00136 0.00066 0.00094 -0.00072 -0.00142 -0.00113 -0.00142 -0.00141 -0.00143 0.00061 0.00063 0.00061 -0.00009 0.00368 -0.00219 0.00158 -0.00101 -0.00456 0.00379 0.00024 0.00659 0.00184 0.00165 -0.00310 -0.00192 -0.00208 -0.00167 -0.00129 -0.00146 -0.00104 -0.00195 -0.00212 -0.00170 0.00028 0.00012 0.00040 0.00020 0.00004 0.00032 0.00029 0.00013 0.00041 -0.00487 -0.00007 -0.00341 0.00139 -0.00395 0.00085 0.00053 0.00042 0.00038 0.00057 0.00046 0.00043 0.00042 0.00030 0.00027 3.86048 2.38620 2.37727 2.78134 2.79449 2.61477 2.71127 2.64244 1.93734 2.89076 2.08353 2.10494 2.92301 2.08516 2.09365 2.89126 2.07700 2.91664 2.09513 2.09046 2.08937 2.09093 2.08693 2.08351 2.10959 2.08084 2.23629 1.99470 2.04609 1.95133 1.89824 1.93665 1.92518 1.87527 1.87580 1.98158 1.86768 1.88733 1.91274 1.92420 1.88730 1.92827 1.88436 1.81559 1.95451 1.96288 1.91179 1.94206 1.91964 1.89826 1.91262 1.92067 1.86914 2.18683 2.09251 2.00384 2.14464 2.15983 1.97864 1.93722 1.94297 1.93877 1.88148 1.88031 1.88043 2.57637 0.44627 -1.61354 -0.71207 -2.84217 1.38120 1.26935 -2.90118 -0.87177 -1.72783 0.38482 2.41424 -2.97147 0.16752 0.02349 -3.12070 -2.90518 0.23886 0.11344 -3.02571 3.11930 -0.03455 0.10378 -3.05007 -1.23388 0.86733 3.02914 0.88070 2.98190 -1.13947 2.92039 -1.26159 0.90022 -3.13195 -1.00918 1.03274 1.06407 -3.09634 -1.05443 -1.01130 1.11147 -3.12980 -1.54717 1.60681 2.60944 -0.51977 0.41927 -2.70993 -1.05347 1.04244 3.13807 3.10286 -1.08441 1.01122 1.05190 -3.13538 -1.03975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000485 0.000079 0.005230 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776311e-06 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 8 10 11 6 7 10 10 11 20 8 13 14 9 15 16 11 17 12 18 19 21 22 23 2.0441 1.2628 1.2581 1.4717 1.4788 1.3836 1.435 1.3984 1.0251 1.5298 1.1025 1.1137 1.5467 1.1034 1.1079 1.53 1.099 1.5434 1.1087 1.1062 1.1057 1.1065 1.1044 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 7 10 10 11 4 4 4 8 8 13 4 4 4 9 9 15 1 1 1 6 6 11 7 7 7 12 12 18 2 2 4 3 3 5 9 9 9 21 21 22 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 10 10 11 20 20 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 12 18 19 18 19 19 4 5 5 5 8 8 21 22 23 22 23 23 119.3977 120.8648 119.2225 128.0991 114.2852 117.2382 111.786 108.752 110.9507 110.2865 107.4789 107.499 113.5354 107.0059 108.1361 109.5943 110.2488 108.1373 110.5789 107.9345 103.993 111.9592 112.4528 109.5415 111.2694 109.9854 108.7662 109.5948 110.0508 107.0792 125.2809 119.9042 114.8139 122.9073 123.7426 113.3486 110.9962 111.3319 111.0868 107.8007 107.7246 107.7361 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 11 11 20 20 10 10 20 20 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 6 6 17 17 7 7 7 18 18 18 19 19 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 13 14 8 13 14 9 15 16 9 15 16 2 5 2 5 2 4 2 4 3 8 3 8 1 11 17 1 11 17 1 11 17 12 18 19 12 18 19 12 18 19 3 5 3 5 3 5 21 22 23 21 22 23 21 22 147.5375 25.5317 -92.5031 -40.7574 -162.7631 79.202 72.8098 -166.1446 -49.8667 -99.0326 22.013 138.2908 -170.2477 9.3875 1.4717 -178.893 -166.3968 13.9467 6.2824 -173.3741 178.3454 -2.0849 5.8517 -174.5786 -70.5861 49.8137 173.6524 50.5341 170.9339 -65.2273 167.4377 -72.1626 51.6762 -179.4636 -57.8283 59.1483 60.9551 -177.4096 -60.433 -57.9599 63.6754 -179.348 -88.3674 92.0671 149.7051 -29.8604 24.2492 -155.3163 -60.3899 59.7035 179.7762 177.7478 -62.1588 57.9138 60.2453 -179.6613 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.9910999999999 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033598 0.000000 3.624988 4.589818 0.000000 2.800525 2.325871 4.077678 0.000000 3.091512 2.296005 2.294117 2.421446 0.000000 2.795065 3.627790 3.559100 1.487357 2.791038 0.000000 3.897663 2.824612 5.552896 1.487897 3.780409 2.547635 0.000000 1.962926 4.023083 2.440091 2.393875 2.431813 1.528712 3.754138 0.000000 5.226852 3.494526 6.171299 2.523202 4.475994 3.189853 1.536889 4.618412 0.000000 3.139599 1.214272 3.625664 1.411627 1.442437 2.496213 2.484776 2.827913 3.281656 0.000000 2.740755 3.607105 1.206379 2.882808 1.413333 2.504984 4.365387 1.524573 5.080604 2.535858 0.000000 6.388043 4.603629 7.678429 3.857962 5.916478 4.561895 2.519120 6.005545 1.524816 4.622666 6.565274 0.000000 3.089012 4.452373 4.481227 2.135761 3.858382 1.114061 2.667147 2.194616 3.317457 3.413254 3.485193 4.449341 0.000000 3.815236 3.975544 3.612022 2.171659 3.047862 1.113890 3.044823 2.194547 3.151298 2.906560 2.753430 4.580896 1.793861 0.000000 4.193058 2.477929 6.044679 2.115593 4.024807 3.460232 1.118561 4.435889 2.189585 2.603526 4.857818 2.777101 3.669427 4.018237 0.000000 3.862191 3.800595 6.044690 2.112487 4.520056 2.750650 1.112186 3.923783 2.198918 3.348705 4.858831 2.770196 2.416080 3.408748 1.790382 0.000000 2.568521 5.125457 2.665601 3.397019 3.399725 2.227056 4.646624 1.108452 5.416194 3.924118 2.201703 6.765221 2.536681 2.666363 5.417601 4.655099 0.000000 5.344856 4.179283 5.978782 2.775370 4.638402 2.886155 2.187899 4.396926 1.106276 3.691960 4.970644 2.167618 2.898512 2.578961 3.113158 2.578429 5.020164 0.000000 5.577043 3.046960 6.002589 2.780856 4.181954 3.575518 2.177618 4.864916 1.110063 3.051256 4.989166 2.168175 3.997183 3.367078 2.528212 3.111781 5.738623 1.769979 0.000000 3.891577 2.495650 2.556831 3.336181 1.030118 3.805344 4.578533 3.382707 5.179846 2.108341 2.111569 6.580030 4.882804 3.953104 4.661955 5.403895 4.271574 5.417519 4.707881 0.000000 6.622005 4.454746 8.088604 4.182589 6.127102 5.159420 2.788487 6.494841 2.183193 4.738904 6.949737 1.097603 5.136183 5.302343 2.586768 3.126407 7.353078 3.092648 2.531727 6.692509 0.000000 6.425677 5.295272 8.076796 4.180422 6.451457 4.712104 2.794606 6.155276 2.186849 5.177159 6.941225 1.095964 4.338761 4.848066 3.155434 2.589616 6.810916 2.545730 3.096539 7.213897 1.769217 0.000000 7.320506 5.318881 8.263543 4.685556 6.574035 5.251105 3.481711 6.736172 2.174679 5.361513 7.215523 1.097116 5.168413 5.059170 3.783238 3.786664 7.447134 2.502814 2.505885 7.182781 1.763973 1.766329 0.000000 1.0725212 0.4500971 0.3932964 -10.03687 -9.98504 -9.97730 -9.94514 -9.90781 -9.89218 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7.38852 22.35783 22.41607 22.48552 22.52268 22.58659 22.60226 22.65484 31.46636 31.48657 41.52070 41.54752 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 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 -18.77301 -18.75196 -14.05019 -14.04623 -10.04328 -10.03687 -9.98504 -9.97730 -9.94514 -9.90781 -9.89218 -1.01501 -0.99912 -0.89603 -0.85143 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1.40227 2.04085 0.41745 0.35517 0.63987 -0.57911 0.64043 -0.18126 0.15814 -0.12892 -0.03259 -0.06035 0.15101 -0.06923 -0.05168 0.00842 -0.07492 0.03222 -0.04441 0.05782 0.09156 -0.02604 -0.01951 -0.00482 0.00673 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 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 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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21493 0.76386 1.38072 1.37068 0.90019 0.51878 0.53199 0.14635 0.03365 0.02328 0.02342 1.13242 0.85926 0.97000 0.83509 1.22323 1.13663 1.05878 0.37671 0.28574 0.34341 1.13245 0.85921 0.97627 0.82946 1.07417 1.31573 1.01794 0.22487 0.41307 0.31223 1.15925 0.83105 0.82278 0.69732 0.98395 0.96621 1.11049 0.16474 0.08916 0.30522 1.15921 0.83105 0.82877 0.72617 0.97927 0.99017 1.13949 0.13679 0.19738 0.40585 1.17432 0.81425 0.73137 0.63029 0.84938 0.89296 0.89058 0.04418 0.16785 0.16668 1.17436 0.81423 0.73525 0.63877 0.74946 0.95291 0.91861 0.01986 0.20690 0.13103 1.17443 0.81391 0.72201 0.79063 0.91840 0.91891 0.74959 0.14584 0.24755 0.14358 1.17428 0.81429 0.72732 0.59452 0.86367 0.92568 0.87833 0.04556 0.19842 0.13114 1.17443 0.81439 0.79073 0.13125 0.84104 0.86756 0.80789 0.10046 0.11779 0.12414 1.17451 0.81410 0.79163 0.20725 0.84591 0.89131 0.76783 0.05413 0.12376 0.13775 1.17421 0.81437 0.72499 0.67957 0.87407 0.92447 0.92516 0.12985 0.21844 0.22346 0.50673 0.23333 0.50769 0.23918 0.50326 0.24405 0.51202 0.27247 0.50270 0.17506 0.51694 0.27979 0.51093 0.25607 0.47926 0.16552 0.51291 0.26257 0.51429 0.27450 0.51326 0.26095 3.1664 -2.7864 -1.9892 4.6634 -88.6781 -80.4905 -82.8380 -3.6478 -3.2179 0.9642 -4.6759 3.5117 1.1642 -3.6478 -3.2179 0.9642 75.5214 35.7228 -36.1816 -9.0857 10.4527 1.6022 12.5122 9.3432 -26.9060 -11.3640 -2536.7294 -631.1200 -479.8362 6.4303 -5.8303 -57.7016 41.7028 40.9599 43.1355 -487.8032 -501.7187 -201.7683 36.4592 24.8669 -1.0733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.9910999999999 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831299 0.000000 3.595843 4.661423 0.000000 3.405925 2.350988 4.150904 0.000000 3.601995 2.336768 2.334452 2.374849 0.000000 2.952444 3.667467 3.676329 1.471684 2.749112 0.000000 4.339762 2.846919 5.626074 1.478782 3.749039 2.547392 0.000000 2.044093 4.150328 2.462096 2.485422 2.447894 1.529805 3.796490 0.000000 5.641008 3.668537 6.474763 2.530966 4.629771 3.244354 1.546714 4.714711 0.000000 3.816767 1.262763 3.685081 1.383590 1.434971 2.483825 2.469589 2.903614 3.419049 0.000000 2.906073 3.649679 1.258059 2.896744 1.398370 2.536076 4.369691 1.529992 5.266502 2.547713 0.000000 6.739740 4.749914 7.957105 3.883397 6.050639 4.630567 2.550754 6.093375 1.543401 4.738904 6.727017 0.000000 3.022507 4.447588 4.569676 2.103457 3.786680 1.102491 2.614400 2.173780 3.262751 3.361482 3.486001 4.418038 0.000000 3.928112 4.069436 3.834660 2.139730 3.068540 1.113747 3.097902 2.145748 3.291876 2.946941 2.855677 4.755048 1.787274 0.000000 4.771952 2.406465 6.020633 2.087771 3.926800 3.428494 1.103420 4.467136 2.180494 2.518802 4.789295 2.798426 3.610506 4.025472 0.000000 4.053444 3.764350 6.022043 2.105759 4.409649 2.737627 1.107912 3.902668 2.192248 3.272673 4.778962 2.786235 2.371341 3.463637 1.790563 0.000000 2.544090 5.192829 2.632968 3.447697 3.338931 2.198224 4.679499 1.098961 5.426905 3.935828 2.161807 6.798779 2.580290 2.457397 5.454238 4.693044 0.000000 5.610392 4.381093 6.369986 2.783957 4.837693 2.960130 2.189468 4.487798 1.108709 3.856297 5.218129 2.181529 2.835479 2.767822 3.098463 2.556841 5.003253 0.000000 6.136570 3.293635 6.386243 2.773852 4.418026 3.619554 2.171855 4.993888 1.106225 3.250452 5.242258 2.185535 3.931485 3.474933 2.503603 3.095290 5.734744 1.781401 0.000000 4.406098 2.493757 2.557105 3.274400 1.025123 3.761824 4.538361 3.387247 5.355438 2.078466 2.078104 6.737837 4.808258 3.981951 4.540916 5.280178 4.193720 5.649633 4.984024 0.000000 7.069763 4.550915 8.294764 4.199324 6.216377 5.209228 2.815322 6.578791 2.197159 4.816662 7.059348 1.105676 5.104463 5.444362 2.610533 3.146237 7.397667 3.107062 2.541212 6.795027 0.000000 6.598281 5.383232 8.274645 4.195994 6.514159 4.766382 2.815296 6.192501 2.202005 5.236529 7.033034 1.106477 4.305764 5.021519 3.169970 2.594829 6.837018 2.553350 3.112985 7.291329 1.787405 0.000000 7.669642 5.526966 8.646766 4.715712 6.783767 5.334186 3.516941 6.843317 2.197336 5.531698 7.453145 1.104395 5.134862 5.255472 3.810763 3.803861 7.465031 2.521370 2.537728 7.437391 1.784859 1.785636 0.000000 0.9752004 0.4103101 0.3354881 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= 142 142 142 142 142 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 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= 4371 NPrTT= 21798 LenC2= 4153 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 3.21D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -545.706866190441 -545.421764816386 0.285101374055 -545.897774073408 -0.476009257022 -546.000318964470 -0.102544891062 -546.009340303414 -0.009021338944 -546.012569679462 -0.003229376048 -546.012988276183 -0.000418596720 -546.013032161949 -0.000043885766 -546.013035418920 -0.000003256972 -546.013036022742 -0.000000603822 -546.013036099294 -0.000000076552 -546.013036102682 -0.000000003387 -546.013036103336 -0.000000000655 -546.013036103395 -0.000000000059 -546.013036103395 0.000000000000 -546.013036103 15 5.350480807591e+02 -2.689011968761e+03 8.981338053071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24576754e+00 -1.09623670e+00 -7.82603625e-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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.019413498 -0.023183491 0.032412961 0.035865969 0.050810705 0.029173794 -0.066940149 0.010246357 -0.032991434 0.012542173 0.010554414 -0.022380384 0.008935245 -0.009433706 -0.006388881 0.006623032 0.000663851 0.007130054 -0.007033229 0.004210956 0.010177741 -0.000737978 -0.004550684 -0.015913123 -0.002430438 0.004476591 -0.002913648 -0.029694045 -0.045846582 -0.022826717 0.056866338 0.000495415 0.026220002 0.006799798 0.001183245 -0.002111706 -0.002629811 0.006636090 0.002072201 -0.002354775 0.000293501 0.001418199 -0.002757639 -0.003724444 -0.007690591 -0.000804768 0.002104145 -0.002210114 0.001918406 0.006601851 0.003057834 -0.000718763 -0.002306240 -0.000162493 -0.000820148 -0.001513473 0.002464636 0.002894442 -0.005089438 -0.000617953 0.000390997 0.003233918 0.004392505 0.000235472 -0.006645649 0.001758207 0.003263370 0.000782669 -0.004071088 0.066940149 0.017756675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -546.039843662118 -546.040227308668 -0.000383646550 -546.040214956582 0.000012352085 -546.040229760999 -0.000014804417 -546.040230036064 -0.000000275065 -546.040230122051 -0.000000085987 -546.040230130396 -0.000000008344 -546.040230131458 -0.000000001063 -546.040230131538 -0.000000000080 -546.040230131558 -0.000000000020 -546.040230132 10 5.346496892801e+02 -2.660659002288e+03 8.840993958748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 939524096 MDV= 886433482 LenX= 886433482 LenY= 886412592 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= 10296 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 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 -18.771709 -18.752851 -14.062638 -14.056662 -10.049093 -10.041668 -9.994178 -9.981851 -9.947725 -9.911871 -9.897988 -0.994348 -0.974749 -0.896571 -0.860852 -0.783158 -0.728240 -0.708472 -0.650294 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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 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 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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21616 0.77034 1.36411 1.29409 0.98324 0.53291 0.49078 0.23032 0.03083 0.02534 0.02172 1.13252 0.85919 0.97341 0.85607 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0.28167 0.51016 0.26533 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 N N C C C C C C C H H H H H H H H H H H 0.040150 -0.264743 -0.198975 -0.114434 -0.385396 -0.361573 -0.336804 -0.565747 -0.347174 0.241288 0.207395 -0.675975 0.264548 0.251121 0.257933 0.216664 0.326805 0.198490 0.229309 0.362277 0.222168 0.208162 0.224512 0.00000 1.41311910e+00 -1.11839640e+00 -8.92200521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5918 -2.8427 -2.2677 5.1112 -91.4960 -83.0317 -80.9099 -4.5736 -1.6822 0.3639 -6.3501 2.1141 4.2360 -4.5736 -1.6822 0.3639 106.5811 54.8257 -37.9138 -4.4895 18.1583 -3.1193 9.6081 13.6349 -24.4747 -8.9201 -2807.2026 -860.2777 -411.6895 -58.4074 37.0813 -129.6588 60.7959 80.7262 64.0436 -560.9892 -501.1997 -209.2256 41.7189 31.1214 -16.1073 0 -546.0402301 9.345E-9 1.392E-4 -4.7211416,1.5718158,3.1493259,-3.4003435,-1.250698,0.2705377 C01[X(C7H11Br1N2O2)] 1.4131191 -1.1183964 -0.8922005 @ 0.000262131 0.000151659 -0.000434004 -0.000094759 0.000027435 0.000142337 0.000082829 0.000106661 -0.000259341 -0.000051788 0.000047569 0.000153612 0.000126727 -0.000217738 0.000189177 -0.000015774 -0.000130384 0.000387182 -0.000074914 -0.000047304 0.000039601 -0.000106830 0.000029535 0.000020034 -0.000024584 0.000006819 -0.000083584 0.000007126 0.000130336 -0.000475895 -0.000101318 -0.000060938 0.000546247 0.000094017 0.000026308 -0.000005408 0.000055134 -0.000032814 -0.000040869 -0.000060752 -0.000036069 -0.000120209 0.000001036 -0.000007259 -0.000012901 0.000017928 -0.000006288 0.000008338 -0.000045283 -0.000035142 -0.000090141 0.000025030 -0.000017758 0.000020364 0.000013852 0.000015335 0.000034674 -0.000030820 0.000072118 -0.000038581 -0.000025126 -0.000020441 0.000007200 -0.000020446 -0.000005392 0.000000826 -0.000033417 0.000003751 0.000011342 223.9910999999999 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242071 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.9910999999999 0 1 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1924.inp" -scrdir="/scratch/" chk=000242071-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 000242071 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 14 14 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000138 0.034944 0.013871 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.188819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.8697127869 143 327 143 45 45 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 0 223.9910999999999 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831299 0.000000 3.595843 4.661423 0.000000 3.405925 2.350987 4.150905 0.000000 3.601994 2.336768 2.334453 2.374849 0.000000 2.952443 3.667467 3.676329 1.471685 2.749111 0.000000 4.339762 2.846918 5.626075 1.478781 3.749038 2.547392 0.000000 2.044093 4.150328 2.462096 2.485422 2.447893 1.529805 3.796491 0.000000 5.641009 3.668536 6.474763 2.530966 4.629771 3.244355 1.546715 4.714712 0.000000 3.816768 1.262762 3.685081 1.383590 1.434971 2.483825 2.469589 2.903614 3.419048 0.000000 2.906073 3.649680 1.258059 2.896744 1.398370 2.536077 4.369691 1.529991 5.266502 2.547714 0.000000 6.739739 4.749913 7.957105 3.883397 6.050638 4.630567 2.550754 6.093375 1.543400 4.738903 6.727017 0.000000 3.022507 4.447588 4.569676 2.103458 3.786680 1.102491 2.614400 2.173781 3.262752 3.361482 3.486002 4.418038 0.000000 3.928112 4.069435 3.834661 2.139731 3.068540 1.113748 3.097902 2.145748 3.291877 2.946941 2.855677 4.755047 1.787274 0.000000 4.771951 2.406465 6.020633 2.087770 3.926799 3.428494 1.103419 4.467136 2.180494 2.518801 4.789295 2.798426 3.610506 4.025472 0.000000 4.053444 3.764350 6.022044 2.105760 4.409649 2.737627 1.107912 3.902669 2.192249 3.272673 4.778963 2.786234 2.371341 3.463637 1.790563 0.000000 2.544090 5.192828 2.632968 3.447697 3.338930 2.198223 4.679499 1.098960 5.426905 3.935828 2.161807 6.798778 2.580290 2.457397 5.454237 4.693044 0.000000 5.610392 4.381093 6.369986 2.783957 4.837693 2.960131 2.189468 4.487799 1.108709 3.856297 5.218129 2.181528 2.835480 2.767823 3.098462 2.556841 5.003253 0.000000 6.136570 3.293634 6.386243 2.773851 4.418026 3.619554 2.171855 4.993888 1.106225 3.250451 5.242259 2.185535 3.931485 3.474932 2.503604 3.095290 5.734744 1.781401 0.000000 4.406098 2.493757 2.557106 3.274399 1.025123 3.761824 4.538361 3.387246 5.355437 2.078466 2.078104 6.737836 4.808257 3.981951 4.540915 5.280178 4.193719 5.649632 4.984024 0.000000 7.069763 4.550915 8.294764 4.199324 6.216377 5.209228 2.815322 6.578791 2.197159 4.816662 7.059348 1.105677 5.104464 5.444363 2.610534 3.146237 7.397667 3.107062 2.541212 6.795027 0.000000 6.598281 5.383231 8.274646 4.195994 6.514158 4.766382 2.815297 6.192501 2.202004 5.236528 7.033034 1.106476 4.305764 5.021519 3.169970 2.594829 6.837017 2.553349 3.112985 7.291329 1.787405 0.000000 7.669641 5.526964 8.646765 4.715711 6.783766 5.334186 3.516941 6.843317 2.197336 5.531697 7.453145 1.104395 5.134862 5.255471 3.810762 3.803860 7.465030 2.521369 2.537728 7.437390 1.784858 1.785635 0.000000 C7H11BrN2O2 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 0 223.9910999999999 AuxInfo=1/0/N:12,9,7,6,8,11,10,1,5,4,3,2/CRV:6.3,7.3,11.1,12.1/rA:23BrO1O1NNCCCCC3C3CHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s7;s2s4s5;s3s5s8;s9;s6;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9752005 0.4103101 0.3354882 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= 4371 NPrTT= 21798 LenC2= 4153 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 3.21D-03 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 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= 141 141 141 141 141 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -545.724303694816 -545.035783691790 0.688520003026 -545.638611871607 -0.602828179817 -546.014185235571 -0.375573363964 -546.005542903217 0.008642332354 -546.027722843019 -0.022179939802 -546.039919336981 -0.012196493963 -546.040171259363 -0.000251922381 -546.040186460932 -0.000015201570 -546.040189110211 -0.000002649278 -546.040189474472 -0.000000364261 -546.040189500194 -0.000000025723 -546.040189501274 -0.000000001080 -546.040189501420 -0.000000000146 -546.040189501419 0.000000000001 -546.040189501 15 5.346498649471e+02 -2.660659599109e+03 8.840998318737e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 939524096 MDV= 886433246 LenX= 886433246 LenY= 886412356 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= 10296 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= 939523719 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508852. 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= 10296 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. 70 vectors produced by pass 0 Test12= 6.12D-15 1.39D-09 XBig12= 1.77D+02 6.01D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.12D-15 1.39D-09 XBig12= 9.66D+01 1.32D+00. 69 vectors produced by pass 2 Test12= 6.12D-15 1.39D-09 XBig12= 2.85D-01 9.69D-02. 69 vectors produced by pass 3 Test12= 6.12D-15 1.39D-09 XBig12= 1.67D-04 1.96D-03. 44 vectors produced by pass 4 Test12= 6.12D-15 1.39D-09 XBig12= 2.18D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 6.12D-15 1.39D-09 XBig12= 1.68D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.39D-09 XBig12= 4.20D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.101 1.981 107.026 4.572 1.621 91.154 206.353 -2.404 189.352 24.227 1.969 176.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.100S 2018-01-18T16:17:58.000+01:00 -18.77170 -18.75284 -14.06264 -14.05662 -10.04908 -10.04167 -9.99418 -9.98184 -9.94772 -9.91187 -9.89799 -0.99434 -0.97474 -0.89656 -0.86085 -0.78316 -0.72824 -0.70847 -0.65029 -0.64481 -0.59395 -0.55708 -0.52453 -0.51095 -0.47133 -0.45441 -0.43058 -0.42601 -0.41271 -0.40175 -0.39658 -0.37790 -0.37183 -0.36988 -0.35009 -0.33527 -0.33478 -0.31958 -0.30452 -0.26713 -0.26331 -0.25631 -0.24542 -0.23123 -0.22359 -0.10896 -0.04917 0.00486 0.02936 0.03721 0.04281 0.05416 0.06877 0.07884 0.08387 0.10279 0.10914 0.11480 0.12086 0.13331 0.13927 0.14541 0.15329 0.16179 0.16547 0.17329 0.18868 0.20431 0.20957 0.21910 0.23626 0.24026 0.24636 0.26217 0.26573 0.28249 0.29554 0.30323 0.30745 0.33009 0.34789 0.35633 0.35833 0.36671 0.37332 0.38351 0.39256 0.40711 0.41531 0.44112 0.44299 0.45836 0.46395 0.47521 0.49012 0.50487 0.53349 0.59170 0.61632 0.62678 0.70131 0.70542 0.72132 0.75105 0.77828 0.78920 0.80058 0.84845 0.85321 0.86245 0.89179 0.90244 0.92383 0.94039 0.98691 1.00515 1.01857 1.03367 1.05841 1.07839 1.10386 1.11861 1.13928 1.17490 1.20637 1.21580 1.32473 1.38916 1.47275 1.63550 1.67416 6.62180 22.33228 22.40132 22.48193 22.51177 22.57846 22.59806 22.64218 31.44858 31.47230 41.52064 41.53876 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 N N C C C C C C C H H H H H H H H H H H 0.040304 -0.264805 -0.198993 -0.114156 -0.385400 -0.361463 -0.336817 -0.566106 -0.347215 0.241158 0.207440 -0.675930 0.264528 0.251114 0.257933 0.216659 0.326842 0.198495 0.229301 0.362282 0.222158 0.208156 0.224512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O N N C C C C C C C 0.040304 -0.264805 -0.198993 -0.114156 -0.023117 0.154179 0.137776 -0.239265 0.080581 0.241158 0.207440 -0.021103 0.00000 -1.28721157e+00 -1.03422297e+00 1.14780523e+00 1.30100545e+02 1.98086861e+00 1.07026140e+02 4.57214366e+00 1.62100344e+00 9.11540897e+01 -14.5265 -10.7281 -0.0001 0.0005 0.0005 5.2264 27.9393 47.0802 60.3787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2344 46.9374 60.3542 83.1511 130.5723 149.8546 180.2322 211.8418 267.2613 282.6598 321.3912 344.5483 379.8599 461.3561 506.1525 519.3393 590.8666 669.7611 700.7284 724.2389 744.7002 767.2395 779.2644 866.4657 879.2842 894.8645 969.0138 1008.4005 1048.4508 1088.4796 1110.0208 1147.5372 1169.3501 1210.6529 1227.2554 1261.7370 1268.0297 1283.6281 1298.8031 1313.3149 1348.6642 1361.7101 1371.8923 1394.8897 1416.3858 1454.7765 1468.2678 1474.8760 1477.9405 1486.9467 1636.5243 1658.9624 2930.1922 2978.4490 2979.9773 2991.0107 3036.4533 3071.3299 3072.1840 3082.5189 3085.0063 3123.4407 3525.5167 3.7809 3.6720 10.0826 1.9354 7.5305 6.6802 8.3742 1.1282 2.7083 4.0034 3.6841 2.3155 8.4351 5.4606 6.8254 6.3095 5.2824 2.0984 8.3573 4.6773 1.1443 1.9701 4.0752 1.3168 2.5045 2.0100 2.1088 1.8362 3.0616 2.4432 2.1502 1.6449 1.4521 1.7145 2.8010 1.5847 1.4820 1.4969 1.3372 1.7224 1.9226 1.5263 1.5472 1.2073 2.1114 1.0779 1.1827 1.0572 1.0493 1.0806 10.0987 5.4252 1.0702 1.0432 1.0547 1.0661 1.0967 1.0975 1.0932 1.1000 1.1007 1.0881 1.0769 0.0017 0.0048 0.0216 0.0079 0.0756 0.0884 0.1603 0.0298 0.1140 0.1885 0.2242 0.1620 0.7171 0.6848 1.0302 1.0026 1.0866 0.5546 2.4178 1.4455 0.3739 0.6833 1.4580 0.5825 1.1409 0.9483 1.1667 1.1001 1.9829 1.7055 1.5610 1.2762 1.1699 1.4805 2.4856 1.4864 1.4040 1.4532 1.3291 1.7503 2.0604 1.6675 1.7157 1.3840 2.4957 1.3440 1.5022 1.3549 1.3503 1.4077 15.9354 8.7972 5.4139 5.4523 5.5184 5.6192 5.9573 6.0995 6.0790 6.1585 6.1719 6.2542 7.8859 0.1722 0.8839 0.1395 0.2463 1.9587 2.6334 4.8502 0.1413 1.0130 3.8114 12.6171 3.2023 16.6778 15.2863 15.3733 18.7281 3.3410 29.5394 8.8538 3.5518 7.6048 107.0278 6.7111 3.2904 12.5625 6.7051 5.6021 4.7148 0.8855 18.0199 5.1741 32.7834 19.8234 78.8406 150.7107 38.9440 43.5305 61.9536 3.5433 27.7759 70.1052 6.8717 4.2395 9.8191 113.5617 13.4230 54.6201 10.8874 16.3909 17.3700 266.0070 448.5271 26.5612 41.4670 13.0736 40.0692 6.6172 28.3894 2.5835 38.3130 37.6707 1.4334 61.1595 35 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.08 0.02 -0.02 -0.09 -0.10 0.05 -0.06 0.03 0.02 0.01 -0.11 0.01 -0.06 -0.05 0.01 0.03 -0.09 0.00 -0.02 -0.09 0.06 0.02 -0.03 0.00 -0.06 0.17 -0.06 -0.05 -0.09 0.03 -0.04 -0.01 0.01 -0.11 0.24 -0.02 0.08 -0.10 -0.01 0.02 -0.12 0.01 0.06 -0.25 -0.01 -0.09 -0.11 0.27 0.04 -0.01 -0.01 -0.15 0.30 0.01 0.05 0.19 -0.24 -0.10 -0.04 0.01 0.00 0.11 -0.10 -0.23 0.22 0.17 -0.14 0.45 -0.12 0.06 0.01 0.01 0.06 0.01 -0.12 -0.09 -0.01 0.14 -0.03 -0.01 -0.11 0.00 -0.03 -0.05 -0.07 -0.07 -0.11 -0.10 0.08 -0.07 -0.07 -0.04 -0.02 0.04 -0.03 0.13 0.01 -0.01 -0.10 -0.05 -0.03 0.04 -0.05 0.07 0.20 -0.07 -0.08 -0.18 -0.12 -0.12 -0.09 -0.21 0.24 0.02 -0.14 0.08 -0.25 -0.13 -0.05 0.02 0.17 -0.19 0.05 0.07 -0.03 0.32 0.03 -0.03 -0.03 -0.19 0.25 0.30 -0.08 0.07 -0.01 0.07 -0.02 0.36 0.14 -0.09 0.10 -0.25 0.29 0.25 0.05 -0.07 -0.30 -0.06 0.04 -0.08 -0.09 0.07 0.02 -0.04 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