Gaussian 09 GINC-KIMIK2025 CBGUSER 000222537 EM64L-G09RevD.01 4-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 195.9776999999999 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16694.inp" -scrdir="/scratch/" chk=000222537.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 000222537 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 4 8 9 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 21 22 23 2.0415 1.3719 1.4729 1.2103 1.5361 1.5149 1.5149 1.503 1.1162 1.1162 1.0988 1.0973 1.1049 1.0973 1.0988 1.1049 1.5124 1.1035 1.1035 1.0968 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 2 2 2 10 10 19 9 9 9 21 21 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 20 19 20 20 21 22 23 22 23 23 117.0564 104.8697 106.8433 106.8432 112.367 112.3673 112.8951 112.8812 110.9745 110.9748 108.9043 108.9051 103.7833 112.2803 112.9876 110.3109 106.8373 106.7833 107.3085 112.9878 112.2804 110.311 106.8374 107.3083 106.7829 121.658 108.2165 130.1255 103.7238 107.5372 107.598 113.7345 113.7353 109.9634 111.2265 111.4862 111.488 107.9375 107.9386 106.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 12 12 2 2 2 19 19 19 20 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 8 8 9 9 9 5 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 10 10 10 10 10 10 10 10 10 3 5 10 19 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 -0.0169 179.9872 179.5137 -59.7093 58.707 179.9976 -57.4276 57.4214 64.3113 -173.1138 -58.2648 -64.3162 58.2586 173.1076 61.3521 -59.568 -179.6754 175.8408 54.9208 -65.1866 -55.8083 -176.7284 63.1642 59.5634 -61.357 179.6708 -54.9254 -175.8458 65.1819 176.7239 55.8035 -63.1687 -179.9928 0.0118 56.2823 -123.7131 -56.267 123.7376 -179.9804 -59.4523 59.489 63.5184 -175.9535 -57.0122 -63.406 57.1221 176.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3655 NPrTT= 17812 LenC2= 3509 LenP2D= 12155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 3.87D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00506 0.00569 0.00602 0.00661 0.00728 0.02061 0.03004 0.03863 0.03974 0.05333 0.05428 0.05613 0.05640 0.05649 0.05665 0.05836 0.05945 0.05953 0.07240 0.07400 0.09768 0.10840 0.11854 0.13112 0.13486 0.14623 0.15969 0.16000 0.16000 0.16000 0.16005 0.16008 0.16038 0.16257 0.19170 0.19389 0.22130 0.23880 0.24830 0.25316 0.28127 0.29676 0.30854 0.30877 0.31152 0.31968 0.31989 0.33083 0.33171 0.33288 0.33304 0.33782 0.33790 0.33818 0.33840 0.33983 0.33992 0.34075 0.36753 0.38345 0.46366 0.89711 RFO step: Lambda=-2.39596431D-06. 1 2 3 0.00321656 0.00000962 0.00000000 0.00000307 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.97508 2.63240 2.83416 2.36966 2.91891 2.89974 2.90031 2.88991 2.08895 2.08890 2.08275 2.08438 2.09083 2.08449 2.08286 2.09089 2.88129 2.08778 2.08782 2.08869 2.08428 2.08426 2.03069 1.80912 1.85444 1.85383 1.97864 1.97792 1.97255 1.99408 1.92567 1.92663 1.88127 1.88083 1.84893 1.93404 1.94688 1.89108 1.89296 1.89767 1.90041 1.94637 1.93450 1.89205 1.89269 1.89996 1.89746 2.14488 1.90648 2.23181 1.86199 1.88792 1.88746 1.96754 1.96789 1.88794 1.91457 1.93721 1.93649 1.89096 1.89100 1.89238 -0.00090 -3.13815 -3.13094 -1.00985 1.03100 3.13991 -1.02059 1.01707 1.13710 -3.02340 -0.98574 -1.14154 0.98115 3.01881 1.05558 -1.05537 3.13616 3.03116 0.92021 -1.17145 -0.97071 -3.08166 1.10987 1.05856 -1.05201 -3.13321 -0.91629 -3.02686 1.17513 3.08522 0.97464 -1.10655 -3.13631 0.00990 0.99993 -2.13704 -0.98847 2.15775 3.14138 -1.05269 1.05267 1.07161 -3.12245 -1.01710 -1.07240 1.01672 3.12207 -0.00029 -0.00001 -0.00018 -0.00010 0.00018 -0.00009 -0.00010 0.00023 -0.00003 -0.00001 0.00020 0.00019 0.00003 0.00019 0.00020 0.00002 -0.00007 0.00005 0.00006 -0.00001 0.00017 0.00017 -0.00011 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00005 0.00036 -0.00008 -0.00014 -0.00012 -0.00005 0.00000 0.00011 0.00008 0.00002 -0.00008 -0.00008 -0.00005 0.00008 0.00010 0.00001 -0.00008 -0.00005 -0.00007 0.00029 -0.00036 0.00006 -0.00011 0.00005 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00009 -0.00011 0.00001 -0.00001 0.00004 0.00001 0.00006 -0.00008 0.00004 0.00009 -0.00005 -0.00002 0.00003 -0.00011 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00012 -0.00008 0.00007 -0.00014 0.00015 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00301 0.00135 -0.00093 -0.00020 0.00049 0.00008 0.00005 0.00022 -0.00005 0.00001 0.00035 0.00030 0.00007 0.00029 0.00035 0.00006 0.00017 0.00018 0.00015 -0.00005 0.00030 0.00029 -0.00083 0.00033 0.00044 0.00045 -0.00054 -0.00044 -0.00005 0.00107 -0.00010 -0.00035 -0.00018 -0.00014 -0.00040 0.00030 0.00011 0.00000 -0.00014 -0.00026 -0.00003 0.00013 0.00027 0.00000 -0.00013 -0.00001 -0.00027 0.00018 -0.00107 0.00088 0.00000 0.00040 0.00057 -0.00040 -0.00029 -0.00020 -0.00007 -0.00010 -0.00003 0.00018 0.00018 -0.00015 0.00167 -0.00214 -0.00264 -0.00290 -0.00262 -0.00066 -0.00020 -0.00096 -0.00111 -0.00066 -0.00142 -0.00014 0.00032 -0.00044 0.00144 0.00133 0.00131 0.00183 0.00172 0.00169 0.00066 0.00055 0.00052 -0.00169 -0.00180 -0.00162 -0.00214 -0.00224 -0.00207 -0.00091 -0.00102 -0.00085 0.00096 -0.00309 0.00050 -0.00355 0.00112 -0.00293 -0.00011 0.00001 -0.00026 -0.00037 -0.00024 -0.00052 0.00043 0.00055 0.00027 0.00056 -0.00102 0.00025 -0.00023 0.00001 -0.00037 -0.00039 0.00010 0.00004 0.00000 0.00014 0.00013 -0.00001 0.00013 0.00014 0.00002 -0.00032 -0.00006 -0.00002 -0.00001 0.00011 0.00011 0.00072 -0.00021 -0.00040 -0.00039 0.00033 0.00020 0.00030 0.00047 -0.00021 -0.00011 0.00012 0.00045 -0.00079 0.00035 0.00041 0.00031 -0.00030 -0.00042 -0.00039 0.00043 0.00035 0.00027 -0.00028 -0.00041 -0.00040 0.00086 -0.00033 -0.00052 -0.00045 -0.00018 -0.00039 0.00031 0.00019 0.00045 0.00054 -0.00001 -0.00004 -0.00012 -0.00012 -0.00028 0.00066 -0.00074 0.00303 0.00304 0.00327 0.00237 0.00270 0.00153 0.00281 0.00313 0.00197 0.00188 0.00221 0.00105 -0.00036 -0.00051 -0.00047 -0.00068 -0.00082 -0.00079 0.00019 0.00005 0.00008 0.00049 0.00031 0.00043 0.00087 0.00069 0.00080 -0.00007 -0.00025 -0.00013 0.00261 0.00111 0.00248 0.00098 0.00312 0.00162 0.00030 0.00050 0.00011 0.00063 0.00083 0.00045 -0.00036 -0.00016 -0.00054 -0.00245 0.00033 -0.00067 -0.00043 0.00050 -0.00030 -0.00033 0.00032 -0.00001 0.00001 0.00049 0.00043 0.00006 0.00043 0.00048 0.00008 -0.00015 0.00012 0.00013 -0.00007 0.00041 0.00040 -0.00011 0.00013 0.00004 0.00006 -0.00021 -0.00024 0.00025 0.00154 -0.00031 -0.00047 -0.00006 0.00031 -0.00119 0.00065 0.00052 0.00031 -0.00043 -0.00068 -0.00043 0.00056 0.00062 0.00027 -0.00041 -0.00042 -0.00067 0.00104 -0.00140 0.00037 -0.00045 0.00021 0.00018 -0.00010 -0.00009 0.00026 0.00048 -0.00011 -0.00007 0.00006 0.00006 -0.00043 0.00233 -0.00288 0.00039 0.00014 0.00065 0.00172 0.00250 0.00057 0.00169 0.00247 0.00055 0.00175 0.00253 0.00061 0.00108 0.00083 0.00083 0.00115 0.00090 0.00091 0.00085 0.00060 0.00061 -0.00120 -0.00148 -0.00120 -0.00127 -0.00155 -0.00127 -0.00098 -0.00127 -0.00098 0.00357 -0.00198 0.00298 -0.00257 0.00424 -0.00131 0.00019 0.00051 -0.00015 0.00027 0.00059 -0.00007 0.00007 0.00039 -0.00027 3.97264 2.63272 2.83349 2.36923 2.91941 2.89945 2.89998 2.89022 2.08894 2.08890 2.08324 2.08482 2.09089 2.08492 2.08334 2.09097 2.88114 2.08790 2.08796 2.08863 2.08468 2.08467 2.03057 1.80924 1.85448 1.85389 1.97843 1.97768 1.97280 1.99562 1.92536 1.92616 1.88121 1.88114 1.84774 1.93469 1.94740 1.89139 1.89252 1.89699 1.89999 1.94693 1.93512 1.89232 1.89228 1.89954 1.89679 2.14592 1.90508 2.23218 1.86154 1.88813 1.88765 1.96745 1.96779 1.88819 1.91505 1.93711 1.93642 1.89102 1.89106 1.89195 0.00143 -3.14103 -3.13055 -1.00971 1.03166 -3.14156 -1.01809 1.01764 1.13879 -3.02092 -0.98519 -1.13978 0.98368 3.01942 1.05666 -1.05454 3.13699 3.03232 0.92111 -1.17054 -0.96985 -3.08106 1.11047 1.05737 -1.05350 -3.13440 -0.91755 -3.02842 1.17386 3.08424 0.97338 -1.10753 -3.13275 0.00792 1.00291 -2.13961 -0.98423 2.15644 3.14157 -1.05218 1.05251 1.07188 -3.12187 -1.01717 -1.07233 1.01711 3.12180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000099 0.008111 0.003218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.227053e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 4 8 9 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 21 22 23 2.1035 1.393 1.4998 1.254 1.5446 1.5345 1.5348 1.5293 1.1054 1.1054 1.1021 1.103 1.1064 1.1031 1.1022 1.1065 1.5247 1.1048 1.1048 1.1053 1.103 1.1029 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 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 8 1 1 1 5 5 6 4 4 4 8 8 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 2 2 2 10 10 19 9 9 9 21 21 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 5 6 7 6 7 7 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 10 19 20 19 20 20 21 22 23 22 23 23 116.3497 103.6548 106.2519 106.2165 113.3676 113.3262 113.0186 114.2526 110.3328 110.3876 107.7888 107.7639 105.9357 110.8124 111.5479 108.3508 108.4586 108.7283 108.8856 111.5188 110.8386 108.4065 108.443 108.8596 108.7164 122.8927 109.2331 127.8736 106.6841 108.1698 108.1435 112.7318 112.7516 108.1707 109.697 110.9942 110.9528 108.3438 108.3461 108.4254 -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 = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0 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 9 9 8 8 8 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 11 11 12 12 2 2 2 19 19 19 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 8 8 9 9 9 5 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 10 10 10 10 10 10 10 10 3 5 10 19 20 8 11 12 8 11 12 8 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 21 22 23 21 22 23 21 22 -0.0515 -179.8025 -179.3895 -57.8601 59.0721 -180.0964 -58.4756 58.2739 65.1512 -173.228 -56.4785 -65.4052 56.2156 172.9651 60.4805 -60.4682 179.6886 173.6729 52.7242 -67.119 -55.6174 -176.566 63.5907 60.6511 -60.2759 -179.5196 -52.4994 -173.4265 67.3299 176.77 55.843 -63.4007 -179.6976 0.5673 57.2919 -122.4432 -56.635 123.6299 179.9878 -60.3145 60.3133 61.3989 -178.9034 -58.2756 -61.4441 58.2536 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 0 195.9776999999999 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.160676 0.000000 4.906098 2.256079 0.000000 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0.05754 -0.03561 -0.04299 0.04708 0.04919 -0.00381 0.01522 -0.00403 0.03770 -0.01108 -0.00344 0.04285 -0.03711 0.07097 -0.03884 0.02005 0.00266 -0.01423 -0.00398 -0.00708 -0.00316 0.00004 -0.02000 0.00273 -0.02503 -0.00468 -0.00710 0.05218 -0.00005 0.03826 0.03133 0.00371 0.04309 -0.00226 -0.05154 -0.01217 -0.05463 -0.02273 -0.22602 -0.14248 -0.05999 0.13912 0.03501 0.21079 0.25510 -0.06900 -0.16396 -0.61287 0.78238 0.61265 0.17159 -0.25152 -0.23541 0.17821 -0.10748 -0.06574 -0.01114 -0.23402 -0.00507 -0.63374 0.10687 -0.05612 -0.09515 0.01192 -0.00035 0.01722 -0.00819 0.01124 -0.00015 0.00062 -0.00047 -0.00301 -0.00198 0.00010 0.00003 0.00046 0.00014 0.00039 0.00028 0.00397 0.00001 0.00010 -0.00166 0.00131 -0.00172 0.00144 -0.00084 0.00394 -0.00032 0.02673 -0.01804 0.00189 -0.01218 -0.03434 0.03634 -0.01575 0.00053 -0.03200 0.03640 -0.07748 0.05970 0.04883 -0.08078 -0.10542 -0.00152 -0.04112 -0.05114 0.02068 -0.07155 0.00841 -0.00119 0.01120 -0.01019 0.05719 -0.04194 -0.00518 0.00356 -0.24992 -0.54350 -0.57050 0.24383 0.00944 0.23699 0.02853 1.21728 -0.36255 -0.30796 0.86960 -0.44131 -0.69654 0.80232 0.96462 -0.46824 0.24331 -0.08839 0.48044 0.01537 0.17620 -0.08658 -0.06322 0.05206 -0.40874 -0.23184 0.39591 -0.14148 0.09283 -0.16742 -0.01229 0.17540 -0.14433 0.04608 -0.30357 0.23660 -0.17875 0.57284 -0.03506 0.58995 0.19260 0.11215 0.43744 0.22529 -0.05280 -0.06683 0.11651 -0.20923 -0.20095 0.03212 0.78585 -0.41640 0.26351 -1.21866 -0.58758 0.11927 0.17391 1.05632 -1.49023 -1.02784 -0.53233 0.72022 0.38904 -0.27985 -0.07266 0.19681 0.01918 0.04428 0.01049 0.18731 -0.00197 0.02817 0.08761 -0.09772 -0.01889 -0.08334 0.04827 -0.13994 0.00035 -0.01915 0.02822 -0.00057 0.00214 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21358 0.76657 1.15582 1.33066 1.16815 0.37954 0.53447 0.38999 0.03001 0.04264 0.03374 1.13236 0.85928 0.94923 0.88996 0.98339 1.25026 1.20467 0.13027 0.45978 0.39299 1.13244 0.85923 0.97120 0.84047 1.31561 1.02660 1.07453 0.43718 0.35189 0.21122 1.17459 0.81398 0.73107 0.64999 0.77835 0.90426 0.80182 0.10325 0.07989 0.08062 1.17424 0.81407 0.72415 0.66374 0.84465 0.94212 0.90568 0.03314 0.23346 0.16741 1.17420 0.81429 0.72465 0.69258 0.94290 0.85553 0.93299 0.22728 0.10987 0.21380 1.17420 0.81429 0.72465 0.69257 0.94344 0.90360 0.88438 0.22820 0.18107 0.14167 1.17455 0.81396 0.80741 0.20662 0.87120 0.74427 0.86210 0.03522 0.15728 0.08250 1.17442 0.81421 0.75252 0.59508 0.71316 0.96990 0.90435 0.02385 0.18820 0.09669 1.17419 0.81434 0.72712 0.67538 0.90239 0.93452 0.89636 0.16878 0.22218 0.16518 0.49981 0.22031 0.49980 0.22029 0.51058 0.24774 0.51193 0.25010 0.50472 0.23085 0.51193 0.25011 0.51058 0.24774 0.50472 0.23086 0.51395 0.25870 0.51384 0.25866 0.51073 0.27547 0.51017 0.25698 0.51019 0.25691 -2.9509 -0.1924 0.3953 2.9835 -69.9646 -69.3097 -75.0885 -2.4155 4.8755 2.3207 1.4897 2.1445 -3.6343 -2.4155 4.8755 2.3207 -151.5201 -62.8080 -1.3277 -31.0383 -27.6861 18.2757 -25.8462 -19.9320 2.7164 0.4140 -2801.1725 -321.8683 -487.0734 -92.8719 70.0621 -71.5674 35.8692 49.2397 40.8429 -533.8465 -546.2955 -132.1182 14.2112 16.9779 -21.3290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.240086 0.000000 5.001336 2.325972 0.000000 2.103523 3.780976 2.963296 0.000000 2.888723 2.383824 2.503138 1.544619 0.000000 2.930206 4.411365 3.182619 1.534479 2.573061 0.000000 2.929769 4.416319 3.178656 1.534778 2.572699 2.559685 0.000000 4.352919 1.393004 1.253970 2.581680 1.529272 3.164459 3.166355 0.000000 6.673560 1.499773 2.755079 5.036197 3.786590 5.474605 5.478020 2.458525 0.000000 7.587987 2.426329 4.242837 6.206408 4.789432 6.731845 6.743377 3.724171 1.524712 0.000000 2.986486 2.598325 3.187228 2.189612 1.105423 3.520874 2.805269 2.143258 4.023998 4.825259 0.000000 2.985162 2.592796 3.192574 2.190291 1.105396 2.808708 3.520927 2.142911 4.021820 4.814219 1.764892 0.000000 3.068141 5.476134 4.078603 2.184298 3.524312 1.102144 2.791938 4.187116 6.521008 7.810601 4.349060 3.793385 0.000000 3.079051 4.495991 3.703239 2.194202 2.795506 1.103008 3.520129 3.469068 5.596756 6.711628 3.788057 2.578665 1.789178 0.000000 3.940923 4.161518 2.502802 2.155882 2.860546 1.106419 2.818458 2.875030 4.969220 6.338369 3.873632 3.223179 1.794981 1.797448 0.000000 3.079915 4.501049 3.694462 2.194146 2.792905 3.519975 1.103067 3.468992 5.598954 6.727873 2.572405 3.785013 3.798703 4.365412 3.832004 0.000000 3.065837 5.480879 4.077658 2.184936 3.524163 2.794150 1.102202 4.189723 6.525125 7.821395 3.789524 4.349525 2.573097 3.799618 3.160705 1.789097 0.000000 3.941006 4.170024 2.499709 2.156892 2.862680 2.817826 1.106450 2.879987 4.976029 6.354091 3.221977 3.876683 3.155863 3.832760 2.624437 1.797230 1.794920 0.000000 6.947140 2.122098 2.689348 5.194598 4.109761 5.316601 5.730366 2.707431 1.104804 2.201632 4.601956 4.247345 6.347695 5.369738 4.669294 6.048942 6.701366 5.149284 0.000000 6.950441 2.121777 2.704712 5.203497 4.112034 5.743344 5.328844 2.715742 1.104829 2.201895 4.242367 4.601671 6.714139 6.062205 5.163697 5.374336 6.362888 4.688793 1.789564 0.000000 8.623283 3.399343 4.887695 7.138203 5.783156 7.578638 7.588966 4.587789 2.163891 1.105289 5.856514 5.847744 8.643757 7.585021 7.072948 7.599037 8.653914 7.087332 2.551024 2.551616 0.000000 7.550920 2.680224 4.669025 6.336858 4.874017 7.088857 6.772947 4.004553 2.178589 1.102951 4.656157 4.969372 8.147506 7.126129 6.807453 6.577809 7.873253 6.472604 3.115169 2.550192 1.790391 0.000000 7.546811 2.679593 4.659186 6.328450 4.871049 6.746660 7.092091 3.997917 2.178064 1.102945 4.985003 4.642192 7.847166 6.546131 6.439438 7.138534 8.148117 6.812522 2.549385 3.114978 1.790411 1.789409 0.000000 2.0093617 0.3488365 0.3200171 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= 126 126 126 126 126 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3655 NPrTT= 17812 LenC2= 3499 LenP2D= 12057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 4.14D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -437.565730972759 -437.570946433719 -0.005215460961 -437.747381151379 -0.176434717660 -437.619255229226 0.128125922153 -437.812581144432 -0.193325915206 -437.832065235600 -0.019484091168 -437.832496243392 -0.000431007792 -437.832538974321 -0.000042730928 -437.832544512117 -0.000005537796 -437.832544588509 -0.000000076392 -437.832544609223 -0.000000020714 -437.832544609684 -0.000000000462 -437.832544609704 -0.000000000020 -437.832544609699 0.000000000006 -437.832544610 14 4.272670009920e+02 -2.080546671395e+03 6.833424218994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 939524096 MDV= 906419334 LenX= 906419334 LenY= 906402764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.16097059e+00 -7.56801796e-02 1.55539913e-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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008979284 0.002982652 -0.008764368 -0.002194129 0.005441187 -0.017294582 0.003659391 -0.020353689 0.064569405 -0.005200595 0.000090009 -0.001064263 0.009181151 0.005003157 -0.014918000 0.002178596 -0.014268461 0.006840298 0.001669416 0.007810637 0.013856750 -0.002859346 0.015060062 -0.047931870 -0.000344585 0.000367734 -0.001026664 -0.008477746 0.000960209 -0.003619472 0.000397209 -0.005004305 0.004627647 0.000226739 0.001445783 0.006674551 0.003690938 0.002401181 0.000718546 -0.000888298 -0.000626638 -0.005403190 -0.001791621 0.002587734 0.000594834 -0.001020503 0.003573834 -0.004086626 0.003793069 -0.002219266 -0.000701792 -0.001663948 -0.002488383 -0.000936687 -0.003422628 0.000014821 0.002743048 -0.003321498 -0.001760461 0.002114224 -0.004940299 -0.000932410 0.002547910 0.001099312 0.003561400 0.001403403 0.001250091 -0.003646789 -0.000943101 0.064569405 0.011358834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.839810448570 -437.839945819012 -0.000135370442 -437.839942580288 0.000003238724 -437.839947041781 -0.000004461492 -437.839947164201 -0.000000122420 -437.839947251351 -0.000000087151 -437.839947252814 -0.000000001462 -437.839947252870 -0.000000000056 -437.839947252871 -0.000000000001 -437.839947252872 -0.000000000001 -437.839947253 10 4.267995640571e+02 -2.062256468455e+03 6.745022674150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 939524096 MDV= 906419334 LenX= 906419334 LenY= 906402764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.814146 -18.772488 -10.041378 -9.980709 -9.965100 -9.929592 -9.902694 -9.895304 -9.895207 -1.017451 -0.939959 -0.776475 -0.719583 -0.690926 -0.664061 -0.632816 -0.586802 -0.527857 -0.493039 -0.458584 -0.449832 -0.422283 -0.417403 -0.410155 -0.388666 -0.379398 -0.360586 -0.357266 -0.349402 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21433 0.76569 1.15561 1.32653 1.16470 0.39622 0.54426 0.40246 0.02998 0.04303 0.03402 1.13242 0.85925 0.95239 0.90235 0.97353 1.24596 1.19103 0.14897 0.46080 0.39663 1.13253 0.85916 0.97438 0.86268 1.31234 1.02010 1.04625 0.45058 0.36562 0.22741 1.17469 0.81397 0.73472 0.65449 0.76157 0.89630 0.78254 0.11366 0.07437 0.09622 1.17425 0.81407 0.72624 0.66295 0.83394 0.94714 0.90593 0.03115 0.22873 0.16395 1.17423 0.81430 0.72550 0.69817 0.94038 0.84650 0.93044 0.21727 0.10983 0.20896 1.17423 0.81430 0.72550 0.69808 0.94098 0.89867 0.87749 0.21829 0.17776 0.14026 1.17468 0.81398 0.80797 0.24786 0.85559 0.72599 0.84221 0.03835 0.16710 0.07304 1.17445 0.81422 0.75121 0.60191 0.70426 0.96979 0.89832 0.02526 0.18600 0.10258 1.17421 0.81437 0.72618 0.68282 0.89042 0.93429 0.89715 0.15904 0.22524 0.16631 0.50400 0.21699 0.50402 0.21691 0.50890 0.25232 0.50952 0.25652 0.50355 0.23781 0.50953 0.25676 0.50888 0.25235 0.50347 0.23747 0.51294 0.25700 0.51302 0.25722 0.50688 0.27955 0.50864 0.25949 0.50863 0.25959 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 C C C C C C C H H H H H H H H H H H H H -0.076815 -0.263330 -0.251055 -0.102516 -0.488360 -0.665597 -0.665560 0.253226 -0.227991 -0.670041 0.279010 0.279063 0.238772 0.233957 0.258642 0.233715 0.238770 0.259059 0.230063 0.229763 0.213569 0.231870 0.231784 0.00000 -1.27547785e+00 -8.85074135e-02 1.83838618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2419 -0.2250 0.4673 3.2832 -69.2539 -69.6095 -75.6731 -2.6765 5.4495 2.4477 2.2583 1.9027 -4.1609 -2.6765 5.4495 2.4477 -164.1910 -63.4874 0.5329 -32.4588 -28.6914 21.0351 -26.7431 -20.9573 2.9500 0.5052 -2907.4161 -327.2098 -502.6239 -98.7095 71.2964 -73.0812 37.8003 44.9952 42.0241 -556.4300 -571.9668 -136.0689 16.2118 15.3956 -21.9468 0 -437.8399473 2.777E-9 1.617E-4 1.6789628,1.4145832,-3.0935459,-1.989913,4.0515685,1.8198244 C01 [X(C7H13Br1O2)] -1.2754779 -0.0885074 0.1838386 @ -0.000210963 -0.000053854 0.000196522 -0.000030202 -0.000046570 -0.000255981 0.000106681 -0.000156643 -0.000152144 0.000324394 0.000003765 0.000006127 -0.000101275 -0.000192758 0.000002150 -0.000116377 0.000393826 -0.000152890 -0.000092291 -0.000245574 -0.000329957 -0.000486519 0.000357669 0.000572984 0.000145260 -0.000028770 -0.000052591 0.000009581 -0.000087641 0.000270327 0.000005223 -0.000046648 -0.000047541 0.000064548 0.000112039 -0.000061672 0.000157667 -0.000107710 0.000103953 0.000005193 -0.000162982 -0.000121471 0.000010475 -0.000046142 0.000018046 -0.000004490 0.000195408 0.000021642 0.000157420 0.000016706 0.000149485 0.000006030 0.000010319 0.000036115 -0.000006496 -0.000055141 -0.000004641 -0.000004481 0.000052921 0.000029370 0.000007480 0.000006576 -0.000011872 0.000025112 0.000156562 -0.000068890 0.000028028 -0.000075355 -0.000147071 195.9776999999999 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000222537 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22662.inp" -scrdir="/scratch/" chk=000222537-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 000222537 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000579 0.000161 0.019152 0.007901 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.598639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 523.1147134617 127 287 127 39 39 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 0 195.9776999999999 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.240086 0.000000 5.001335 2.325972 0.000000 2.103523 3.780976 2.963296 0.000000 2.888722 2.383824 2.503137 1.544619 0.000000 2.930206 4.411365 3.182618 1.534479 2.573060 0.000000 2.929769 4.416319 3.178656 1.534778 2.572699 2.559684 0.000000 4.352918 1.393004 1.253970 2.581679 1.529271 3.164459 3.166355 0.000000 6.673560 1.499773 2.755080 5.036197 3.786590 5.474606 5.478021 2.458526 0.000000 7.587987 2.426329 4.242837 6.206408 4.789432 6.731845 6.743378 3.724172 1.524711 0.000000 2.986486 2.598325 3.187227 2.189611 1.105423 3.520874 2.805269 2.143257 4.023998 4.825259 0.000000 2.985162 2.592796 3.192573 2.190290 1.105396 2.808708 3.520927 2.142911 4.021820 4.814219 1.764892 0.000000 3.068141 5.476134 4.078602 2.184297 3.524312 1.102144 2.791937 4.187115 6.521008 7.810601 4.349059 3.793385 0.000000 3.079051 4.495991 3.703239 2.194202 2.795506 1.103008 3.520129 3.469068 5.596757 6.711628 3.788057 2.578665 1.789177 0.000000 3.940923 4.161517 2.502801 2.155881 2.860545 1.106418 2.818457 2.875030 4.969220 6.338369 3.873631 3.223178 1.794981 1.797447 0.000000 3.079914 4.501049 3.694462 2.194146 2.792904 3.519975 1.103068 3.468991 5.598953 6.727873 2.572404 3.785013 3.798703 4.365412 3.832004 0.000000 3.065837 5.480879 4.077658 2.184936 3.524163 2.794150 1.102201 4.189723 6.525125 7.821395 3.789524 4.349525 2.573097 3.799618 3.160705 1.789098 0.000000 3.941005 4.170024 2.499709 2.156893 2.862679 2.817826 1.106450 2.879987 4.976030 6.354091 3.221977 3.876683 3.155863 3.832760 2.624437 1.797230 1.794920 0.000000 6.947140 2.122098 2.689348 5.194598 4.109761 5.316601 5.730367 2.707432 1.104805 2.201632 4.601957 4.247345 6.347695 5.369739 4.669294 6.048942 6.701367 5.149284 0.000000 6.950441 2.121777 2.704712 5.203497 4.112034 5.743344 5.328844 2.715742 1.104829 2.201896 4.242367 4.601671 6.714139 6.062205 5.163697 5.374336 6.362888 4.688793 1.789564 0.000000 8.623283 3.399343 4.887696 7.138203 5.783156 7.578638 7.588966 4.587789 2.163890 1.105288 5.856513 5.847744 8.643757 7.585021 7.072948 7.599037 8.653914 7.087332 2.551024 2.551616 0.000000 7.550919 2.680224 4.669026 6.336858 4.874016 7.088856 6.772948 4.004553 2.178589 1.102952 4.656157 4.969371 8.147505 7.126129 6.807453 6.577808 7.873253 6.472604 3.115169 2.550193 1.790390 0.000000 7.546811 2.679593 4.659186 6.328449 4.871049 6.746660 7.092092 3.997917 2.178063 1.102946 4.985003 4.642191 7.847165 6.546131 6.439438 7.138534 8.148117 6.812521 2.549384 3.114979 1.790411 1.789410 0.000000 C7H13BrO2 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 0 195.9776999999999 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23BrOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s3s5;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0093623 0.3488365 0.3200171 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3655 NPrTT= 17812 LenC2= 3499 LenP2D= 12057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 4.14D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -437.575839985971 -437.541400601513 0.034439384459 -437.725696670415 -0.184296068903 -437.573033766094 0.152662904321 -437.820803120838 -0.247769354743 -437.839328730056 -0.018525609219 -437.839820019758 -0.000491289702 -437.839900999811 -0.000080980053 -437.839914218312 -0.000013218501 -437.839914373815 -0.000000155503 -437.839914419953 -0.000000046138 -437.839914420736 -0.000000000783 -437.839914420784 -0.000000000048 -437.839914420783 0.000000000000 -437.839914421 14 4.267996461806e+02 -2.062256539648e+03 6.745022655845e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153487. IVT= 68719 IEndB= 68719 NGot= 939524096 MDV= 906419122 LenX= 906419122 LenY= 906402552 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523735 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34096830. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 4.77D-15 1.39D-09 XBig12= 1.36D+02 5.96D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.77D-15 1.39D-09 XBig12= 8.91D+01 3.49D+00. 69 vectors produced by pass 2 Test12= 4.77D-15 1.39D-09 XBig12= 1.49D-01 5.30D-02. 69 vectors produced by pass 3 Test12= 4.77D-15 1.39D-09 XBig12= 1.01D-04 1.31D-03. 32 vectors produced by pass 4 Test12= 4.77D-15 1.39D-09 XBig12= 5.36D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 4.77D-15 1.39D-09 XBig12= 4.63D-13 7.81D-08. 1 vectors produced by pass 6 Test12= 4.77D-15 1.39D-09 XBig12= 1.04D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.528 -9.029 96.732 -0.059 0.044 73.761 185.959 -30.558 183.499 -0.096 0.150 111.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727S Mon Dec 4 15:21:56 2017 -18.81414 -18.77250 -10.04138 -9.98071 -9.96510 -9.92959 -9.90269 -9.89531 -9.89521 -1.01745 -0.93996 -0.77647 -0.71958 -0.69092 -0.66406 -0.63282 -0.58680 -0.52786 -0.49304 -0.45858 -0.44983 -0.42228 -0.41741 -0.41015 -0.38867 -0.37940 -0.36059 -0.35727 -0.34941 -0.33739 -0.32245 -0.31754 -0.31423 -0.31231 -0.29541 -0.26634 -0.23985 -0.23432 -0.23287 -0.06274 -0.05752 0.04242 0.04550 0.04639 0.05281 0.08350 0.09061 0.10590 0.11095 0.11824 0.13072 0.14676 0.15349 0.15540 0.16408 0.17035 0.17044 0.17724 0.18323 0.18571 0.19511 0.19754 0.20694 0.21884 0.23922 0.25305 0.26318 0.26339 0.27838 0.29475 0.29633 0.30553 0.33313 0.33865 0.34431 0.36094 0.39135 0.40552 0.41264 0.42168 0.45202 0.45413 0.46771 0.46914 0.47765 0.48991 0.50446 0.51971 0.58441 0.65731 0.67604 0.74527 0.76070 0.82351 0.84215 0.86743 0.87532 0.92180 0.94525 0.96255 0.97734 1.02280 1.05076 1.06283 1.07513 1.08540 1.10937 1.11618 1.13540 1.15026 1.15723 1.20096 1.25011 1.25473 1.37123 1.64719 1.72954 6.98286 22.37481 22.47585 22.49076 22.60807 22.62397 22.62667 22.64066 41.49505 41.54346 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 C C C C C C C H H H H H H H H H H H H H -0.076873 -0.263300 -0.251044 -0.102414 -0.488290 -0.665671 -0.665635 0.253175 -0.227919 -0.670090 0.278996 0.279020 0.238789 0.233961 0.258658 0.233730 0.238779 0.259083 0.230040 0.229760 0.213579 0.231877 0.231790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C -0.076873 -0.263300 -0.251044 -0.102414 0.069726 0.065737 0.065957 0.253175 0.231881 0.007156 0.00000 -1.29062508e+00 5.43074566e-02 1.47554267e-03 1.31528017e+02 -9.02882669e+00 9.67320912e+01 -5.86272193e-02 4.37767317e-02 7.37607027e+01 -25.7018 -12.5988 -3.9676 -0.0004 -0.0004 0.0002 6.3783 45.2414 84.3209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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