Gaussian 09 GINC-KIMIK2032 CBGUSER 000138486 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 234.00579999999985 0 1 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24081.inp" -scrdir="/scratch/" chk=000138486.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138486 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 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 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 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 10 10 10 12 12 12 13 13 13 8 11 12 11 6 7 14 6 8 9 11 8 10 15 16 17 18 19 20 13 21 22 23 24 25 1.8743 1.3831 1.432 1.2467 1.3705 1.3704 1.011 1.3774 1.4168 1.4791 1.4295 1.3775 1.4758 1.0954 1.0927 1.0953 1.0951 1.0948 1.0948 1.5139 1.0955 1.0955 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 11 6 6 7 6 6 8 4 4 5 4 4 8 1 1 5 5 5 5 15 15 16 7 7 7 18 18 19 2 2 3 2 2 2 13 13 21 12 12 12 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 14 14 8 9 9 5 11 11 8 10 10 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 13 21 22 21 22 22 23 24 25 24 25 25 117.3194 109.5805 125.0968 125.3227 107.3709 125.9012 126.7279 107.8388 123.3635 128.7977 107.8332 120.8683 131.2986 125.2691 127.3542 107.3767 110.4653 113.1606 110.4604 107.1196 108.3203 107.1164 111.953 110.5164 110.5086 107.7218 107.7376 108.2657 121.2484 114.3953 124.3563 109.0091 109.3552 109.3544 109.841 109.8331 109.4321 110.9553 110.5959 110.5927 108.8564 108.8547 106.8726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 7 7 14 14 6 6 14 14 8 8 9 9 6 6 9 9 6 6 6 8 8 8 4 4 5 5 4 4 10 10 4 4 4 8 8 8 2 2 2 21 21 21 22 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 6 13 21 22 5 11 5 11 8 10 8 10 4 11 4 11 1 7 1 7 15 16 17 15 16 17 2 3 2 3 1 5 1 5 18 19 20 18 19 20 23 24 25 23 24 25 23 24 25 0.0003 179.9842 179.9994 -59.9007 59.9096 0.0403 179.9796 -179.9832 -0.0439 -0.0324 179.9123 179.9911 -0.0642 -0.0319 -179.9669 -179.9648 0.1002 -179.9319 0.0124 0.0003 179.9446 59.8817 179.9737 -59.942 -120.0384 0.0536 120.1379 0.0897 -179.927 -179.9845 -0.0011 179.9548 0.012 0.018 -179.9248 0.1666 120.2495 -119.9309 -179.9035 -59.8206 59.999 -179.9988 -59.0925 59.0992 60.2014 -178.8923 -60.7005 -60.2049 60.7014 178.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4832 LenP2D= 16338. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 9.74D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01042 0.01086 0.01269 0.01591 0.01694 0.01699 0.01767 0.01915 0.02006 0.02083 0.02093 0.02187 0.02239 0.05172 0.05437 0.05714 0.05833 0.07333 0.07357 0.07423 0.07471 0.10948 0.13586 0.14292 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16088 0.16600 0.19492 0.20742 0.22221 0.23822 0.25000 0.25000 0.25000 0.25000 0.25034 0.25254 0.26040 0.30703 0.33025 0.34185 0.34201 0.34215 0.34233 0.34240 0.34260 0.34264 0.34280 0.34389 0.34504 0.34570 0.34917 0.36461 0.41015 0.41720 0.44381 0.45773 0.46382 0.48168 0.50294 0.51461 0.84007 RFO step: Lambda=-5.71098088D-06. 1 2 3 0.00122968 0.00000207 0.00000000 0.00000161 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A43 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 3.66000 2.67985 2.81246 2.37994 2.65356 2.61484 1.92764 2.68128 2.70109 2.84052 2.74617 2.67123 2.83317 2.08766 2.08387 2.08765 2.08652 2.08906 2.08911 2.88399 2.08944 2.08944 2.08928 2.08588 2.08588 2.01781 1.92927 2.13872 2.21519 1.83182 2.21116 2.24020 1.89039 2.12959 2.26321 1.84454 2.15622 2.28243 2.20153 2.15291 1.92875 1.93930 1.93123 1.93930 1.89974 1.85222 1.89978 1.94388 1.93906 1.93919 1.88663 1.88659 1.86552 2.14390 1.92325 2.21604 1.86898 1.89410 1.89411 1.96176 1.96176 1.88122 1.91426 1.93718 1.93718 1.88855 1.88855 1.89680 -0.00026 -3.14122 3.14158 -1.01993 1.01990 0.00005 3.14144 -3.14147 -0.00008 0.00002 3.14142 3.14154 -0.00024 -0.00010 -3.14147 3.14149 0.00012 -3.14157 0.00012 0.00003 -3.14147 1.02936 -3.14132 -1.02874 -2.11224 0.00027 2.11284 -0.00035 -3.14127 3.14099 0.00007 -3.14159 -0.00009 0.00021 -3.14147 0.00246 2.10678 -2.10189 -3.13937 -1.03505 1.03947 -3.14159 -1.05569 1.05569 1.06309 -3.13420 -1.02282 -1.06308 1.02282 3.13421 -0.00035 0.00067 0.00060 -0.00062 -0.00030 -0.00031 -0.00006 -0.00022 -0.00006 -0.00015 -0.00049 0.00001 -0.00014 -0.00010 -0.00008 -0.00010 -0.00014 -0.00009 -0.00009 -0.00017 -0.00023 -0.00023 -0.00019 -0.00003 -0.00003 -0.00018 0.00002 -0.00005 0.00003 0.00030 -0.00023 -0.00007 -0.00012 0.00005 0.00007 0.00024 -0.00016 -0.00009 0.00014 0.00030 -0.00045 -0.00004 0.00026 -0.00005 -0.00016 0.00014 -0.00016 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00002 -0.00011 0.00000 0.00011 -0.00011 -0.00002 -0.00002 -0.00001 0.00000 0.00015 0.00007 0.00008 0.00008 -0.00004 -0.00004 -0.00016 0.00002 -0.00002 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00004 0.00009 0.00014 0.00005 -0.00009 -0.00005 -0.00014 0.00023 0.00122 0.00192 -0.00034 -0.00008 -0.00026 0.00005 0.00014 -0.00091 0.00014 -0.00025 0.00012 -0.00017 -0.00005 -0.00016 -0.00005 -0.00012 -0.00006 -0.00006 -0.00042 -0.00014 -0.00014 0.00013 -0.00018 -0.00018 -0.00107 0.00006 -0.00111 0.00105 -0.00020 -0.00021 0.00041 0.00001 -0.00022 0.00021 -0.00033 0.00052 -0.00018 0.00049 -0.00095 0.00046 -0.00016 0.00000 -0.00016 0.00025 -0.00016 0.00025 0.00005 -0.00015 -0.00014 0.00019 0.00018 -0.00012 -0.00008 -0.00030 0.00038 -0.00034 -0.00065 -0.00065 0.00064 0.00064 0.00027 0.00016 -0.00012 -0.00012 -0.00022 -0.00022 0.00050 -0.00004 0.00004 0.00000 0.00020 -0.00020 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00020 0.00001 0.00021 -0.00020 0.00000 0.00021 -0.00008 0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00016 -0.00018 0.00001 0.00018 -0.00015 0.00000 -0.00024 0.00024 0.00064 0.00040 0.00088 -0.00064 -0.00088 -0.00041 -0.00154 0.00102 0.00085 -0.00056 -0.00051 -0.00046 -0.00010 -0.00035 0.00038 -0.00049 -0.00099 0.00015 -0.00030 -0.00023 -0.00009 -0.00023 -0.00029 -0.00019 -0.00019 -0.00034 -0.00056 -0.00056 -0.00057 0.00005 0.00004 -0.00042 -0.00005 0.00014 -0.00009 0.00137 -0.00090 -0.00046 -0.00061 0.00031 0.00030 0.00117 -0.00081 -0.00035 0.00036 0.00152 -0.00188 -0.00005 0.00122 -0.00008 -0.00127 0.00140 -0.00127 0.00039 0.00015 0.00013 -0.00051 -0.00050 0.00030 -0.00040 -0.00006 0.00045 -0.00111 -0.00063 -0.00066 -0.00003 -0.00002 0.00235 0.00060 0.00045 0.00045 0.00012 0.00012 -0.00176 0.00114 -0.00134 0.00004 -0.00101 0.00109 -0.00020 -0.00004 -0.00011 0.00005 0.00003 0.00009 -0.00007 -0.00002 0.00029 0.00011 0.00018 0.00000 -0.00011 -0.00027 0.00000 -0.00017 0.00092 0.00010 -0.00074 0.00079 -0.00003 -0.00087 0.00135 -0.00125 0.00155 -0.00105 0.00000 0.00016 -0.00006 0.00009 -0.00003 -0.00031 0.00025 0.00005 -0.00024 0.00033 0.00001 0.00082 -0.00080 0.00152 0.00233 0.00071 -0.00153 -0.00072 -0.00234 -0.00131 0.00225 0.00277 -0.00091 -0.00059 -0.00072 -0.00005 -0.00020 -0.00053 -0.00035 -0.00124 0.00027 -0.00047 -0.00028 -0.00025 -0.00028 -0.00041 -0.00025 -0.00025 -0.00076 -0.00070 -0.00070 -0.00044 -0.00013 -0.00013 -0.00150 0.00001 -0.00097 0.00096 0.00117 -0.00111 -0.00006 -0.00060 0.00009 0.00051 0.00083 -0.00030 -0.00054 0.00085 0.00057 -0.00141 -0.00021 0.00122 -0.00024 -0.00102 0.00124 -0.00103 0.00044 0.00000 -0.00001 -0.00032 -0.00031 0.00019 -0.00047 -0.00035 0.00083 -0.00145 -0.00128 -0.00131 0.00060 0.00061 0.00262 0.00076 0.00033 0.00033 -0.00010 -0.00010 -0.00126 0.00109 -0.00130 0.00004 -0.00081 0.00089 -0.00019 -0.00001 -0.00011 0.00007 0.00003 0.00010 -0.00006 0.00001 0.00027 0.00007 0.00016 -0.00004 -0.00010 -0.00026 0.00001 -0.00014 0.00073 0.00011 -0.00053 0.00059 -0.00003 -0.00067 0.00127 -0.00124 0.00150 -0.00102 0.00000 0.00015 -0.00008 0.00007 -0.00003 -0.00015 0.00008 0.00006 -0.00005 0.00017 0.00001 0.00058 -0.00057 0.00216 0.00274 0.00159 -0.00217 -0.00160 -0.00275 3.65868 2.68210 2.81524 2.37903 2.65296 2.61413 1.92758 2.68107 2.70055 2.84017 2.74493 2.67150 2.83270 2.08738 2.08362 2.08737 2.08611 2.08882 2.08886 2.88323 2.08874 2.08874 2.08883 2.08575 2.08575 2.01631 1.92929 2.13776 2.21614 1.83299 2.21005 2.24014 1.88978 2.12968 2.26372 1.84538 2.15592 2.28189 2.20237 2.15348 1.92734 1.93909 1.93245 1.93906 1.89872 1.85346 1.89876 1.94432 1.93906 1.93918 1.88631 1.88628 1.86570 2.14342 1.92290 2.21686 1.86753 1.89282 1.89280 1.96236 1.96237 1.88384 1.91502 1.93751 1.93751 1.88845 1.88845 1.89554 0.00083 3.14067 -3.14157 -1.02074 1.02078 -0.00014 3.14143 -3.14158 -0.00001 0.00005 3.14153 3.14148 -0.00023 0.00017 -3.14140 -3.14154 0.00008 3.14151 -0.00014 0.00004 3.14157 1.03008 -3.14120 -1.02927 -2.11165 0.00024 2.11218 0.00092 3.14067 -3.14070 -0.00096 -3.14159 0.00006 0.00013 -3.14141 0.00243 2.10663 -2.10181 -3.13931 -1.03511 1.03964 -3.14158 -1.05511 1.05513 1.06525 -3.13146 -1.02123 -1.06525 1.02122 3.13146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000160 0.003924 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.100949e-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 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 7 9 9 9 10 10 10 12 12 12 13 13 13 8 11 12 11 6 7 14 6 8 9 11 8 10 15 16 17 18 19 20 13 21 22 23 24 25 1.9368 1.4181 1.4883 1.2594 1.4042 1.3837 1.0201 1.4189 1.4294 1.5031 1.4532 1.4136 1.4992 1.1047 1.1027 1.1047 1.1041 1.1055 1.1055 1.5261 1.1057 1.1057 1.1056 1.1038 1.1038 -DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A43 11 6 6 7 6 6 8 4 4 5 4 4 8 1 1 5 5 5 5 15 15 16 7 7 7 18 18 19 2 2 3 2 2 2 13 13 21 12 12 12 23 23 24 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 7 14 14 8 9 9 5 11 11 8 10 10 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 13 21 22 21 22 22 23 24 25 24 25 25 115.6119 110.5393 122.5399 126.9208 104.9558 126.6902 128.354 108.3111 122.0167 129.6722 105.6846 123.5421 130.7733 126.1383 123.3525 110.5092 111.1137 110.6515 111.114 108.8471 106.1245 108.8495 111.3764 111.1 111.1074 108.0961 108.0938 106.8862 122.8362 110.1941 126.9696 107.0847 108.5239 108.5242 112.4007 112.4007 107.786 109.6789 110.9922 110.9921 108.2058 108.2058 108.6784 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 12 12 11 11 11 7 7 14 14 6 6 14 14 8 8 9 9 6 6 9 9 6 6 6 8 8 8 4 4 5 5 4 4 10 10 4 4 4 8 8 8 2 2 2 21 21 21 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 11 11 12 12 12 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 6 13 21 22 5 11 5 11 8 10 8 10 4 11 4 11 1 7 1 7 15 16 17 15 16 17 2 3 2 3 1 5 1 5 18 19 20 18 19 20 23 24 25 23 24 25 23 24 -0.0149 180.0216 -180.0009 -58.4378 58.4358 0.0031 179.9914 -179.9927 -0.0045 0.0011 179.9904 179.9967 -0.014 -0.0059 -179.9929 -180.0061 0.0068 180.0013 0.0067 0.0016 180.007 58.9777 -179.9841 -58.9427 -121.0226 0.0156 121.057 -0.0201 180.0183 -180.0346 0.0038 -179.9997 -0.0049 0.0121 -179.9932 0.1411 120.7094 -120.4294 -179.8725 -59.3042 59.557 -180.0 -60.4866 60.4867 60.9103 -179.5763 -58.603 -60.9099 58.6035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 0 0 234.00579999999985 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414500 0.000000 5.907705 2.292637 0.000000 4.052167 2.756858 3.613711 0.000000 2.930418 3.693886 2.996404 2.220853 0.000000 4.069829 2.364239 2.368342 1.370521 1.377412 0.000000 2.923001 4.109175 4.604512 1.370395 2.251826 2.239456 0.000000 1.874349 4.559723 4.340848 2.220766 1.416818 2.251650 1.377527 0.000000 3.401150 4.500458 2.992281 3.655643 1.479098 2.544470 3.689126 2.588730 0.000000 3.509552 5.158600 6.000654 2.476162 3.708776 3.638079 1.475831 2.599836 5.108752 0.000000 5.415126 1.383112 1.246685 2.465069 2.531419 1.429476 3.608113 3.653957 3.141535 4.919780 0.000000 7.749589 1.431986 2.694957 4.188802 4.922131 3.680604 5.539460 5.922027 5.470716 6.574550 2.404490 0.000000 8.766945 2.398903 4.185064 4.888292 6.092755 4.753315 6.253105 6.896761 6.829798 7.032500 3.691822 1.513904 0.000000 4.979939 2.522167 4.003336 1.011034 3.194931 2.119881 2.121870 3.195753 4.586143 2.747913 2.762409 3.886904 4.290688 0.000000 4.135709 4.500513 2.780731 4.074357 2.126158 2.876927 4.275802 3.293941 1.095381 5.700626 3.156911 5.315660 6.719314 4.925942 0.000000 2.898291 5.549045 4.075119 4.362517 2.157129 3.446156 4.068914 2.759269 1.092741 5.357051 4.209174 6.558441 7.900995 5.349218 1.760295 0.000000 4.136725 4.500739 2.779100 4.074751 2.126047 2.877181 4.276463 3.294368 1.095314 5.701924 3.156474 5.315606 6.719716 4.926346 1.775901 1.760205 0.000000 4.582831 4.957667 6.201683 2.593306 4.347724 3.933812 2.141421 3.466039 5.811656 1.095087 5.019993 6.308839 6.537894 2.435510 6.334538 6.203574 6.335209 0.000000 3.478580 5.850739 6.586742 3.196450 4.160076 4.251975 2.123495 2.953146 5.467697 1.094804 5.556042 7.258166 7.727123 3.503953 6.211799 5.593037 5.954559 1.768529 0.000000 3.480995 5.847346 6.584665 3.194546 4.159496 4.249983 2.123395 2.953990 5.467004 1.094800 5.553563 7.254583 7.722982 3.501404 5.951608 5.593238 6.212429 1.768704 1.774406 0.000000 7.995341 2.071345 2.667372 4.670796 5.134692 4.010656 5.972010 6.225104 5.507680 7.075173 2.684864 1.095478 2.148900 4.475462 5.135801 6.588290 5.435873 6.877857 7.842470 7.634050 0.000000 7.995882 2.071357 2.667490 4.670372 5.135005 4.010855 5.971786 6.225197 5.508726 7.075109 2.684928 1.095508 2.148823 4.474664 5.437531 6.589274 5.136790 6.877031 7.637785 7.839462 1.788500 0.000000 9.768649 3.356321 4.812654 5.952267 7.021815 5.718227 7.320958 7.907439 7.631820 8.125054 4.540762 2.161470 1.093559 5.381500 7.449186 8.718663 7.449423 7.626944 8.813318 8.809147 2.498547 2.498466 0.000000 8.746895 2.655906 4.613194 4.807506 6.208342 4.857607 6.131314 6.884702 7.060867 6.785071 3.971461 2.158098 1.095050 4.117171 7.116061 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0.08840 0.00127 -0.00430 0.00167 0.00064 -0.00543 -0.00352 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.21068 0.81087 0.96864 1.34785 1.36636 0.19565 0.50094 0.54304 0.01381 0.03143 0.02301 1.13226 0.85943 0.93931 0.88222 0.99813 1.18959 1.27704 0.15832 0.37967 0.47384 1.13248 0.85921 0.97134 0.85883 1.29295 1.06647 1.03235 0.41951 0.22953 0.38844 1.15911 0.83109 0.83324 0.70644 0.99891 1.00812 1.13544 0.14099 0.16948 0.44599 1.17430 0.81392 0.75701 0.30754 0.89498 0.93409 0.79408 -0.18036 -0.12103 0.18482 1.17412 0.81392 0.75052 0.32747 0.93700 0.81896 0.91748 0.05342 -0.02479 0.22698 1.17429 0.81411 0.75951 0.22567 0.81334 0.94836 0.83725 -0.06562 -0.12242 0.17667 1.17424 0.81400 0.71735 0.82119 0.80112 0.92555 0.90883 -0.10235 0.14459 0.31132 1.17412 0.81430 0.72405 0.71206 0.95191 0.87321 0.94020 0.20992 0.15001 0.23405 1.17411 0.81433 0.72305 0.71091 0.93889 0.88464 0.94598 0.21448 0.15844 0.23666 1.17449 0.81383 0.79878 0.17528 0.89375 0.83744 0.76919 0.09910 0.08383 0.17569 1.17433 0.81425 0.74967 0.56895 0.69553 0.93334 0.98767 0.00644 0.08220 0.19973 1.17419 0.81433 0.72698 0.67050 0.91237 0.88777 0.93655 0.18620 0.15042 0.22689 0.49016 0.17523 0.50921 0.24398 0.51298 0.25751 0.50923 0.24384 0.51359 0.26464 0.50975 0.23074 0.50975 0.23075 0.51776 0.25708 0.51775 0.25711 0.51172 0.27043 0.51306 0.26115 0.51310 0.26106 1.3688 4.0086 0.0024 4.2358 -81.1407 -83.0939 -86.8971 1.9326 -0.0017 -0.0084 2.5698 0.6167 -3.1866 1.9326 -0.0017 -0.0084 158.2238 31.9596 -0.0310 11.4049 14.8514 0.0075 39.1651 1.0206 -0.0119 -0.0083 -3730.5220 -1024.5375 -119.8890 -59.7996 0.0956 -53.6743 -0.0339 0.0973 0.0356 -838.8647 -689.0135 -188.5067 -0.0405 0.0458 -30.7254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.00579999999985 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461722 0.000000 6.121607 2.352453 0.000000 4.103531 2.690867 3.682180 0.000000 3.009882 3.739710 3.117589 2.288425 0.000000 4.152603 2.354925 2.428836 1.404201 1.418870 0.000000 2.959670 4.064561 4.719938 1.383715 2.336015 2.291257 0.000000 1.936786 4.530931 4.444375 2.229429 1.429354 2.258988 1.413555 0.000000 3.525400 4.615709 3.165565 3.748466 1.503139 2.611745 3.798405 2.639861 0.000000 3.490982 5.144222 6.143450 2.540664 3.807019 3.727290 1.499247 2.648382 5.226101 0.000000 5.538833 1.418117 1.259409 2.499461 2.599546 1.453209 3.669690 3.690690 3.245859 5.019131 0.000000 7.877065 1.488291 2.759009 4.178297 5.032143 3.727149 5.552818 5.962044 5.657042 6.604608 2.459828 0.000000 8.808620 2.424602 4.254028 4.816636 6.163396 4.767908 6.183497 6.872108 6.986766 6.964869 3.741000 1.526142 0.000000 5.048131 2.380649 4.006997 1.020062 3.259477 2.133826 2.156611 3.224075 4.671055 2.858044 2.748642 3.785154 4.128590 0.000000 4.279265 4.638454 2.946392 4.179126 2.162458 2.950279 4.399129 3.358908 1.104740 5.838193 3.262805 5.520853 6.906453 5.017988 0.000000 2.989313 5.647226 4.265136 4.423402 2.155143 3.494839 4.138878 2.780420 1.102736 5.422077 4.310021 6.742620 8.043326 5.410848 1.795429 0.000000 4.279651 4.637733 2.945629 4.178978 2.162458 2.950073 4.399149 3.359085 1.104736 5.838300 3.262314 5.519875 6.905428 5.017748 1.766009 1.795453 0.000000 4.578382 4.946984 6.343818 2.669204 4.463728 4.038975 2.161852 3.519109 5.948621 1.104137 5.131018 6.327403 6.451923 2.566453 6.492503 6.287733 6.491875 0.000000 3.438901 5.851496 6.741211 3.270142 4.255022 4.346047 2.159433 3.006145 5.578617 1.105485 5.664549 7.304766 7.676129 3.626027 6.341100 5.648238 6.089295 1.788710 0.000000 3.442517 5.849484 6.740267 3.268714 4.255621 4.345244 2.159546 3.007671 5.579687 1.105512 5.663213 7.302667 7.673591 3.623669 6.089534 5.650201 6.342342 1.788706 1.776017 0.000000 8.134396 2.117345 2.695753 4.662739 5.233906 4.044116 5.993701 6.266891 5.682467 7.116932 2.710367 1.105685 2.199489 4.382124 5.332135 6.771039 5.619240 6.910321 7.899736 7.694333 0.000000 8.133781 2.117350 2.695549 4.662549 5.233438 4.043886 5.993335 6.266406 5.681895 7.116633 2.710358 1.105685 2.199488 4.382100 5.619741 6.770309 5.330606 6.909535 7.696226 7.897778 1.786606 0.000000 9.842532 3.394843 4.886390 5.896899 7.114611 5.748327 7.270705 7.906638 7.817884 8.070461 4.596023 2.165143 1.105597 5.232135 7.664819 8.898646 7.663692 7.547873 8.775228 8.772694 2.544694 2.544690 0.000000 8.760958 2.684283 4.683633 4.735075 6.269683 4.872544 6.049257 6.846729 7.201570 6.704031 4.027077 2.180467 1.103800 3.966123 7.286730 8.221288 7.065052 6.118512 7.301388 7.513745 3.114995 2.549251 1.789769 0.000000 8.761535 2.684281 4.683751 4.735268 6.270078 4.872738 6.049627 6.847178 7.202024 6.704355 4.027084 2.180466 1.103801 3.966155 7.066416 8.221893 7.286145 6.119409 7.516434 7.298755 2.549246 3.114994 1.789770 1.793637 0.000000 1.3511595 0.2513363 0.2130585 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= 153 153 153 153 153 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4817 LenP2D= 16236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.07D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -567.725445843246 -567.689905017081 0.035540826165 -567.908559739934 -0.218654722854 -567.839856225822 0.068703514112 -567.998174504668 -0.158318278846 -568.030586725766 -0.032412221098 -568.031181570889 -0.000594845123 -568.031413732543 -0.000232161654 -568.031418645326 -0.000004912783 -568.031419841078 -0.000001195753 -568.031419885872 -0.000000044794 -568.031419893383 -0.000000007511 -568.031419893499 -0.000000000116 -568.031419893521 -0.000000000022 -568.031419893522 -0.000000000001 -568.031419894 15 5.573725402553e+02 -2.851493463753e+03 9.606092987062e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 939524096 MDV= 866341467 LenX= 866341467 LenY= 866317001 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.38518231e-01 1.57709678e+00 9.40160492e-04 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 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021564100 -0.001820287 -0.000000171 -0.019501455 0.030594601 0.000006892 0.007396619 -0.024434573 -0.000010641 -0.001043231 0.018895395 0.000047764 -0.020657800 -0.027767837 0.000094902 0.021131131 0.004458677 -0.000117049 0.000403544 0.030225671 -0.000018716 0.011335662 -0.012716907 0.000010106 -0.000631512 -0.010442092 -0.000010970 -0.005080580 0.006040305 -0.000058624 0.001159344 -0.009589982 0.000027747 0.023880516 -0.006006688 -0.000036229 -0.005877054 0.008218789 -0.000031383 0.005642079 0.004067770 0.000006681 0.005496734 -0.004428572 0.002090163 -0.008038918 0.001565030 0.000002850 0.005523451 -0.004458321 -0.002108990 0.003954369 0.004097769 0.000002127 -0.005901787 0.002470902 -0.004020790 -0.005878338 0.002494668 0.004065698 0.000595158 -0.007554490 0.003240870 0.000589831 -0.007550158 -0.003232332 0.005935959 -0.002442745 -0.000003740 0.000571656 0.003023450 -0.006101325 0.000558721 0.003059626 0.006155161 0.030594601 0.009851394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.044252030419 -568.044348387938 -0.000096357519 -568.044293517311 0.000054870628 -568.044387220103 -0.000093702793 -568.044391461128 -0.000004241025 -568.044391632407 -0.000000171279 -568.044391653360 -0.000000020952 -568.044391656912 -0.000000003553 -568.044391657076 -0.000000000163 -568.044391657087 -0.000000000011 -568.044391657105 -0.000000000018 -568.044391657 11 5.564766250092e+02 -2.825595950839e+03 9.482404660847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080760. IVT= 92535 IEndB= 92535 NGot= 939524096 MDV= 866341467 LenX= 866341467 LenY= 866317001 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799634 -18.750679 -14.058316 -10.024567 -9.960052 -9.956200 -9.945281 -9.942974 -9.924589 -9.915837 -9.899142 -9.887331 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0.910388 0.926900 0.944187 0.957804 0.985782 1.019516 1.039568 1.052463 1.059434 1.071523 1.075973 1.086187 1.106034 1.127007 1.141691 1.171384 1.253225 1.258028 1.286751 1.319871 1.444902 1.694765 1.750440 8.403105 22.307579 22.468051 22.492698 22.561991 22.613230 22.617733 22.646813 22.672385 22.775634 31.482665 41.522797 41.559397 29.116150 29.117278 22.044666 15.956227 15.956646 15.959943 15.955595 15.953445 15.955315 15.955998 15.956656 15.955992 2.457957 2.705761 1.930897 0.990025 1.578347 1.329536 1.512262 1.447112 1.562046 1.636839 1.636084 1.519056 1.570175 1.596767 1.104964 1.432737 1.004638 2.028398 1.537113 1.105348 1.120020 1.270183 1.155509 1.411840 1.391747 1.374018 1.207621 1.279860 1.273451 2.074516 0.895257 0.773085 2.243022 2.464612 1.325717 1.407883 2.023230 1.476640 1.726786 0.536169 0.224818 1.560166 0.692828 1.935121 1.502015 1.096590 1.156695 1.218079 1.278697 1.332505 0.992922 1.627132 1.034750 1.084666 1.459931 1.472377 0.965587 1.184309 1.517955 1.698256 1.121495 1.545000 1.217152 1.576743 1.286579 1.218926 1.085043 1.430234 1.417905 1.246766 1.640306 1.664942 1.779436 1.583954 1.329655 1.944729 2.043246 1.324165 2.516672 1.682320 2.493474 1.815603 2.416916 1.420202 1.313098 2.573125 1.241128 2.631916 1.985338 1.649248 1.669262 1.976416 2.780174 2.466041 1.962357 2.389532 3.126088 2.626327 2.658477 2.319856 2.197170 2.438050 2.751476 2.731859 2.758101 2.907615 2.858706 2.806863 3.053283 2.855772 3.015788 2.838137 2.727551 2.741179 2.522583 2.463525 2.592632 2.621961 2.551944 2.662309 2.734580 2.937412 3.051855 2.651876 2.864358 3.202735 2.613309 3.828176 5.077959 5.395959 3.580519 57.409445 57.412238 57.406056 57.407054 57.386534 57.386201 57.388124 57.389368 57.378324 80.073252 105.848227 105.840906 5.564766250092D+02 PT632.700S 2017-07-12T14:35:42.000+02:00 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 24 25 Br O O N C C C C C C C C C H H H H H H H H H H H H -0.012275 -0.289796 -0.251109 -0.428805 0.440667 0.004918 0.438863 -0.515844 -0.783833 -0.801495 0.178611 -0.212106 -0.686205 0.334611 0.246805 0.229505 0.246931 0.221772 0.259510 0.259498 0.225158 0.225139 0.217850 0.225793 0.225838 0.00000 -9.95620 -9.94528 -9.94297 -9.92459 -9.91584 -9.89914 -9.88733 -0.99610 -0.92100 -0.91589 -0.77061 -0.73129 -0.71326 -0.69710 -0.65135 -0.63837 -0.57932 -0.53915 -0.52595 -0.50098 -0.48696 -0.43449 -0.42602 -0.40954 -0.39720 -0.39061 -0.37987 -0.37591 -0.36958 -0.35951 -0.35522 -0.35210 -0.34205 -0.33912 -0.32242 -0.31843 -0.30414 -0.28292 -0.25613 -0.25059 -0.22354 -0.21323 -0.19573 -0.06851 -0.03836 0.00855 0.03508 0.04976 0.05069 0.05426 0.05762 0.07803 0.08760 0.10282 0.10454 0.12460 0.12902 0.14353 0.15220 0.15782 0.16047 0.16284 0.17081 0.17357 0.18691 0.19236 0.19792 0.19817 0.22468 0.23851 0.24645 0.24984 0.25201 0.25233 0.26524 0.26711 0.27767 0.28614 0.30018 0.30244 0.30901 0.32002 0.33853 0.34598 0.36040 0.36121 0.38052 0.39575 0.40223 0.41903 0.42790 0.44662 0.45035 0.46817 0.48488 0.48767 0.49767 0.49874 0.51513 0.52246 0.52890 0.56904 0.59705 0.66729 0.72057 0.73484 0.73869 0.74832 0.78929 0.81968 0.84187 0.84904 0.88457 0.89650 0.91039 0.92690 0.94419 0.95780 0.98578 1.01952 1.03957 1.05246 1.05943 1.07152 1.07597 1.08619 1.10603 1.12701 1.14169 1.17138 1.25323 1.25803 1.28675 1.31987 1.44490 1.69477 1.75044 8.40310 22.30758 22.46805 22.49270 22.56199 22.61323 22.61773 22.64681 22.67238 22.77563 31.48266 41.52280 41.55940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79963 -18.75068 -14.05832 -10.02457 -9.96005 -9.95620 -9.94528 -9.94297 -9.92459 -9.91584 -9.89914 -9.88733 -0.99610 -0.92100 -0.91589 -0.77061 -0.73129 -0.71326 -0.69710 -0.65135 -0.63837 -0.57932 -0.53915 -0.52595 -0.50098 -0.48696 -0.43449 -0.42602 -0.40954 -0.39720 -0.39061 -0.37987 -0.37591 -0.36958 -0.35951 -0.35522 -0.35210 -0.34205 -0.33912 -0.32242 -0.31843 -0.30414 -0.28292 -0.25613 -0.25059 -0.22354 -0.21323 -0.19573 -0.06851 -0.03836 0.00855 0.03508 0.04976 0.05069 0.05426 0.05762 0.07803 0.08760 0.10282 0.10454 0.12460 0.12902 0.14353 0.15220 0.15782 0.16047 0.16284 0.17081 0.17357 0.18691 0.19236 0.19792 0.19817 0.22468 0.23851 0.24645 0.24984 0.25201 0.25233 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0.00792 -0.02692 -0.15115 0.00552 0.11649 -0.01939 0.42369 -0.12124 0.07610 -0.32488 0.03817 -0.28676 0.09904 0.11542 0.06264 0.10237 0.22390 0.07156 0.01738 0.11278 -0.11706 0.23239 -0.06613 0.16335 0.62096 -0.10757 -0.03937 -0.43817 -0.43573 -0.07096 -0.16033 0.10290 -0.02279 0.11064 -0.14121 -0.02158 0.00162 0.20031 -0.18078 0.02897 -0.12212 0.16241 0.00515 -0.88178 -0.79009 -0.00062 0.14245 -0.01635 0.45556 0.94038 0.60457 0.51857 -0.28022 0.10438 -1.62673 -1.01300 0.95779 -0.01624 0.16703 -0.11140 -0.11103 -0.01387 -0.14463 0.13939 0.14749 -0.05478 0.06683 -0.01141 0.07642 -0.02662 -0.02251 0.01730 -0.08973 0.03525 -0.09410 -0.08883 -0.00088 0.00103 0.00011 -0.00076 -0.00452 -0.00371 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|24 H 1S|2S|25 H 1S|2S 1.21254 0.80137 0.94493 1.35970 1.36398 0.19652 0.52438 0.55431 0.01263 0.03243 0.02387 1.13239 0.85932 0.94519 0.90664 0.98741 1.15480 1.27497 0.20123 0.37458 0.48599 1.13253 0.85916 0.97456 0.86235 1.27746 1.06050 1.03722 0.41709 0.23982 0.39139 1.15916 0.83109 0.83155 0.73216 0.99353 0.99492 1.12569 0.14582 0.18882 0.44727 1.17437 0.81399 0.75570 0.35489 0.87900 0.92086 0.78586 -0.15949 -0.12454 0.19240 1.17422 0.81401 0.74686 0.38850 0.91879 0.79530 0.90818 0.02466 -0.05013 0.24093 1.17436 0.81417 0.75941 0.26231 0.80210 0.93391 0.82826 -0.05318 -0.11713 0.18467 1.17437 0.81399 0.72289 0.81268 0.76515 0.91000 0.89951 -0.06706 0.12577 0.31075 1.17416 0.81433 0.72277 0.72691 0.94685 0.85829 0.93639 0.21381 0.14875 0.23062 1.17416 0.81436 0.72158 0.72382 0.93112 0.87196 0.94138 0.21286 0.15567 0.23660 1.17457 0.81384 0.79656 0.22641 0.88229 0.82516 0.75620 0.08673 0.07950 0.18021 1.17444 0.81423 0.74985 0.59506 0.66795 0.92782 0.97880 0.02027 0.08268 0.19874 1.17422 0.81436 0.72591 0.68189 0.90885 0.87706 0.93289 0.19141 0.14307 0.22790 0.48412 0.17612 0.50539 0.24823 0.50841 0.26091 0.50539 0.24822 0.50928 0.26975 0.50503 0.23495 0.50503 0.23500 0.51295 0.25898 0.51295 0.25898 0.50718 0.27795 0.50908 0.26461 0.50908 0.26461 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 24 25 Br O O N C C C C C C C C C H H H H H H H H H H H H -0.026648 -0.322525 -0.252079 -0.450024 0.406961 0.038683 0.411124 -0.468045 -0.772876 -0.783499 0.178542 -0.209855 -0.677565 0.339764 0.246376 0.230673 0.246391 0.220976 0.260020 0.259970 0.228065 0.228071 0.214878 0.226312 0.226310 0.00000 6.46670129e-01 1.56535453e+00 -1.67007105e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6437 3.9787 0.0000 4.3049 -81.3567 -82.5527 -87.6381 2.3742 -0.0015 0.0037 2.4925 1.2965 -3.7889 2.3742 -0.0015 0.0037 167.0575 30.7603 -0.0849 10.2952 18.5839 -0.0393 40.4039 0.5285 -0.0318 0.0012 -3799.0220 -1074.2398 -121.7332 -51.3244 -0.0195 -43.3872 0.0262 -0.0977 0.0215 -858.7821 -704.4455 -197.4762 0.0180 -0.0533 -27.2107 0 -568.0443917 3.636E-9 3.072E-4 1.8530827,0.9638868,-2.8169694,1.7651415,-0.0011295,0.0027484 C01[X(C9H12Br1N1O2)] 0.6466701 1.5653545 -0.0000167 @ 0.000349383 0.000018854 0.000000249 -0.000149687 0.000784351 0.000021327 -0.000104605 0.000621244 0.000028587 -0.000297355 -0.000048487 0.000005738 0.000255378 0.000491488 0.000012580 0.000451386 -0.000154868 0.000008189 0.000561986 -0.000234360 0.000007137 -0.000929117 -0.000168754 -0.000011762 0.000250580 0.000190551 0.000004473 0.000069099 -0.000089824 -0.000000306 -0.000775727 -0.001034399 -0.000076262 0.001052379 -0.000695180 0.000002779 0.000068537 -0.000394133 0.000001731 -0.000009274 -0.000071757 -0.000000272 -0.000195945 0.000066497 0.000014178 0.000131650 -0.000178907 -0.000000552 -0.000195067 0.000068351 -0.000014947 -0.000147134 -0.000053150 -0.000000526 0.000090175 0.000020544 0.000051287 0.000090538 0.000018598 -0.000052288 -0.000171064 0.000280475 -0.000044854 -0.000173394 0.000280574 0.000044397 -0.000174056 0.000089966 0.000000012 -0.000024379 0.000096492 0.000111521 -0.000024286 0.000095832 -0.000112418 234.00579999999985 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138486 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.00579999999985 0 1 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4604.inp" -scrdir="/scratch/" chk=000138486-Freq.chk nprocshared=4 mem=3GB #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 000138486 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 79 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.001056 0.000311 0.007936 0.002618 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.886355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.8344799260 155 355 155 48 48 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 25 25 25 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 0 0 234.00579999999985 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461722 0.000000 6.121606 2.352453 0.000000 4.103531 2.690867 3.682180 0.000000 3.009882 3.739709 3.117589 2.288425 0.000000 4.152603 2.354924 2.428835 1.404200 1.418870 0.000000 2.959670 4.064561 4.719937 1.383715 2.336015 2.291257 0.000000 1.936786 4.530931 4.444374 2.229429 1.429354 2.258988 1.413554 0.000000 3.525400 4.615709 3.165565 3.748466 1.503139 2.611746 3.798404 2.639861 0.000000 3.490982 5.144222 6.143450 2.540664 3.807020 3.727290 1.499247 2.648383 5.226101 0.000000 5.538832 1.418117 1.259409 2.499461 2.599545 1.453208 3.669689 3.690689 3.245858 5.019131 0.000000 7.877066 1.488292 2.759010 4.178298 5.032143 3.727149 5.552818 5.962044 5.657042 6.604608 2.459828 0.000000 8.808621 2.424602 4.254029 4.816636 6.163396 4.767908 6.183497 6.872108 6.986766 6.964869 3.741001 1.526142 0.000000 5.048130 2.380650 4.006997 1.020062 3.259477 2.133826 2.156611 3.224075 4.671055 2.858044 2.748642 3.785155 4.128591 0.000000 4.279265 4.638454 2.946391 4.179125 2.162458 2.950279 4.399129 3.358908 1.104740 5.838193 3.262805 5.520852 6.906453 5.017988 0.000000 2.989313 5.647226 4.265136 4.423401 2.155143 3.494839 4.138877 2.780420 1.102735 5.422078 4.310021 6.742620 8.043326 5.410848 1.795429 0.000000 4.279651 4.637733 2.945628 4.178977 2.162458 2.950073 4.399149 3.359085 1.104736 5.838301 3.262313 5.519875 6.905428 5.017748 1.766009 1.795453 0.000000 4.578382 4.946984 6.343817 2.669204 4.463728 4.038975 2.161852 3.519109 5.948621 1.104137 5.131017 6.327403 6.451923 2.566452 6.492503 6.287733 6.491875 0.000000 3.438901 5.851496 6.741211 3.270142 4.255022 4.346047 2.159433 3.006146 5.578617 1.105485 5.664549 7.304767 7.676129 3.626027 6.341100 5.648238 6.089296 1.788710 0.000000 3.442517 5.849484 6.740267 3.268715 4.255621 4.345245 2.159547 3.007671 5.579687 1.105511 5.663213 7.302668 7.673591 3.623669 6.089534 5.650201 6.342342 1.788706 1.776017 0.000000 8.134396 2.117345 2.695753 4.662739 5.233905 4.044115 5.993701 6.266890 5.682467 7.116931 2.710367 1.105685 2.199489 4.382124 5.332135 6.771038 5.619240 6.910320 7.899736 7.694333 0.000000 8.133780 2.117349 2.695549 4.662548 5.233437 4.043886 5.993334 6.266405 5.681895 7.116633 2.710358 1.105684 2.199488 4.382100 5.619740 6.770309 5.330606 6.909534 7.696226 7.897778 1.786605 0.000000 9.842531 3.394843 4.886390 5.896900 7.114611 5.748326 7.270705 7.906638 7.817885 8.070461 4.596024 2.165143 1.105597 5.232136 7.664819 8.898646 7.663692 7.547873 8.775228 8.772694 2.544694 2.544690 0.000000 8.760957 2.684282 4.683633 4.735075 6.269682 4.872543 6.049257 6.846728 7.201569 6.704030 4.027077 2.180467 1.103799 3.966122 7.286729 8.221288 7.065051 6.118511 7.301388 7.513745 3.114994 2.549250 1.789768 0.000000 8.761536 2.684282 4.683752 4.735269 6.270078 4.872738 6.049628 6.847178 7.202025 6.704355 4.027085 2.180467 1.103801 3.966156 7.066416 8.221893 7.286145 6.119409 7.516435 7.298756 2.549247 3.114994 1.789770 1.793637 0.000000 C9H12BrNO2 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 0 0 234.00579999999985 AuxInfo=1/0/N:13,9,10,12,5,7,8,6,11,1,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,12.1/rA:25BrOO1NC3C3C3C3CCC3CCHHHHHHHHHHHH/rB:;;;;s4s5;s4;s1s5s7;s5;s7;s2s3s6;s2;s12;s4;s9;s9;s9;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3511594 0.2513363 0.2130585 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5151 NPrTT= 25719 LenC2= 4817 LenP2D= 16236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 1.07D-03 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -567.761672382576 -567.696111752079 0.065560630497 -567.912702051286 -0.216590299206 -567.899673280881 0.013028770405 -568.007350090389 -0.107676809508 -568.043548036058 -0.036197945669 -568.044113706624 -0.000565670566 -568.044390272182 -0.000276565558 -568.044397624289 -0.000007352107 -568.044398413543 -0.000000789254 -568.044398478632 -0.000000065090 -568.044398486135 -0.000000007503 -568.044398486767 -0.000000000632 -568.044398486944 -0.000000000177 -568.044398486955 -0.000000000012 -568.044398487 15 5.564764750582e+02 -2.825595618185e+03 9.482402647138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75081016. IVT= 92791 IEndB= 92791 NGot= 402653184 MDV= 329470299 LenX= 329470299 LenY= 329445833 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74995786. 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 6.58D-15 1.28D-09 XBig12= 3.58D+02 1.35D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.58D-15 1.28D-09 XBig12= 1.28D+02 2.91D+00. 75 vectors produced by pass 2 Test12= 6.58D-15 1.28D-09 XBig12= 5.44D-01 9.37D-02. 75 vectors produced by pass 3 Test12= 6.58D-15 1.28D-09 XBig12= 3.06D-04 1.95D-03. 51 vectors produced by pass 4 Test12= 6.58D-15 1.28D-09 XBig12= 3.96D-08 1.86D-05. 6 vectors produced by pass 5 Test12= 6.58D-15 1.28D-09 XBig12= 3.31D-12 2.77D-07. 2 vectors produced by pass 6 Test12= 6.58D-15 1.28D-09 XBig12= 7.47D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.466 -7.309 132.235 0.017 0.003 68.834 324.125 -29.492 253.185 0.033 0.005 106.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT956.100S 2017-07-12T14:39:44.000+02:00 -18.79964 -18.75069 -14.05832 -10.02457 -9.96006 -9.95619 -9.94528 -9.94299 -9.92460 -9.91583 -9.89914 -9.88733 -0.99611 -0.92100 -0.91590 -0.77062 -0.73129 -0.71326 -0.69710 -0.65135 -0.63837 -0.57932 -0.53915 -0.52595 -0.50098 -0.48696 -0.43449 -0.42603 -0.40954 -0.39720 -0.39061 -0.37987 -0.37591 -0.36958 -0.35951 -0.35521 -0.35210 -0.34205 -0.33912 -0.32242 -0.31843 -0.30414 -0.28292 -0.25613 -0.25059 -0.22354 -0.21324 -0.19573 -0.06851 -0.03836 0.00855 0.03507 0.04975 0.05069 0.05425 0.05762 0.07803 0.08759 0.10282 0.10454 0.12460 0.12901 0.14352 0.15218 0.15781 0.16047 0.16283 0.17080 0.17357 0.18691 0.19237 0.19792 0.19816 0.22467 0.23850 0.24644 0.24983 0.25200 0.25231 0.26520 0.26711 0.27766 0.28614 0.30017 0.30243 0.30900 0.31999 0.33852 0.34595 0.36039 0.36120 0.38051 0.39574 0.40219 0.41901 0.42790 0.44661 0.45034 0.46817 0.48487 0.48766 0.49764 0.49874 0.51510 0.52246 0.52890 0.56903 0.59703 0.66728 0.72056 0.73483 0.73870 0.74831 0.78928 0.81968 0.84186 0.84904 0.88456 0.89650 0.91036 0.92690 0.94417 0.95780 0.98578 1.01951 1.03958 1.05246 1.05944 1.07151 1.07598 1.08619 1.10603 1.12700 1.14168 1.17137 1.25323 1.25802 1.28673 1.31985 1.44489 1.69476 1.75043 8.40312 22.30757 22.46805 22.49271 22.56199 22.61323 22.61774 22.64681 22.67238 22.77563 31.48266 41.52279 41.55939 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 24 25 Br O O N C C C C C C C C C H H H H H H H H H H H H -0.026624 -0.322525 -0.252047 -0.450121 0.406931 0.038692 0.411177 -0.468036 -0.772810 -0.783529 0.178477 -0.209802 -0.677613 0.339796 0.246370 0.230666 0.246385 0.220978 0.260021 0.259971 0.228055 0.228061 0.214894 0.226317 0.226315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O N C C C C C C C C C -0.026624 -0.322525 -0.252047 -0.110325 0.406931 0.038692 0.411177 -0.468036 -0.049388 -0.042559 0.178477 0.246314 -0.010086 0.00000 7.26497507e-01 1.52983468e+00 -1.65587038e-05 1.99465824e+02 -7.30879237e+00 1.32235428e+02 1.72908706e-02 2.81007391e-03 6.88341040e+01 -88.9497 -0.0006 -0.0004 -0.0002 1.8106 3.9928 8.0115 39.8312 53.4273 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 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|A|A|A|A|A|A -88.9232 39.3733 53.3151 62.1805 76.3571 93.3562 119.6109 154.3767 163.0580 195.8621 230.4162 251.7341 258.5306 270.8931 330.4597 338.6231 397.8468 454.3654 551.2512 591.7323 616.0348 649.1282 661.9671 723.1436 732.1166 800.6535 802.7693 848.5588 977.1829 1005.0074 1023.8359 1038.9582 1039.0145 1040.2882 1065.4086 1111.2218 1138.5680 1191.9475 1240.7948 1250.6622 1328.0553 1361.5633 1400.9052 1405.4300 1407.1646 1411.1029 1433.5939 1456.5362 1460.1833 1465.7928 1475.1889 1476.1717 1489.0824 1489.5700 1508.1835 1559.6701 1632.9850 2981.2335 2991.0025 2992.6975 3004.3586 3060.4642 3060.7738 3069.9477 3085.4567 3088.9051 3099.4940 3103.3044 3588.9666 1.0144 3.5973 1.0357 2.4212 4.5011 7.5174 3.0034 5.3132 3.1171 4.2984 3.4781 1.2932 4.8369 5.0494 4.1228 4.9446 3.7744 6.0476 3.7321 4.4546 6.6941 3.6592 1.2420 8.3571 6.8089 1.0992 4.8110 3.4580 1.6629 2.1711 2.1553 3.6088 1.4604 1.4554 6.8784 2.1908 1.4669 4.6410 1.5262 1.1299 4.4557 1.5026 1.2757 1.2796 1.3054 2.6375 3.1860 1.0427 1.0437 1.0407 1.2055 1.0552 1.1564 1.2642 7.0626 6.3064 10.8623 1.0368 1.0366 1.0357 1.0583 1.1066 1.0980 1.0970 1.0994 1.0984 1.1002 1.1024 1.0810 0.0047 0.0033 0.0017 0.0055 0.0155 0.0386 0.0253 0.0746 0.0488 0.0972 0.1088 0.0483 0.1905 0.2183 0.2653 0.3341 0.3520 0.7356 0.6682 0.9190 1.4968 0.9084 0.3207 2.5749 2.1502 0.4152 1.8267 1.4670 0.9355 1.2920 1.3311 2.2951 0.9289 0.9280 4.6002 1.5938 1.1204 3.8849 1.3844 1.0413 4.6302 1.6412 1.4751 1.4892 1.5230 3.0943 3.8579 1.3033 1.3111 1.3174 1.5457 1.3548 1.5108 1.6527 9.4651 9.0385 17.0662 5.4294 5.4639 5.4654 5.6279 6.1066 6.0605 6.0914 6.1665 6.1745 6.2274 6.2554 8.2036 0.3057 0.0104 0.0814 0.9081 0.0761 0.2141 5.4781 1.1194 0.1486 1.6505 5.5555 0.0605 3.2557 9.5695 0.0000 9.9372 0.7052 0.6401 7.6649 10.8416 1.5211 13.6510 74.1742 9.6724 0.9991 3.6570 43.6962 10.5147 17.2937 110.8419 50.1451 351.8261 0.4719 11.1010 10.3845 1.7075 5.2085 105.1711 241.9161 0.0012 93.4780 2.6891 24.5237 14.7656 5.3517 7.3705 62.3018 15.0466 13.9454 11.8621 13.3614 6.6495 11.2342 26.7206 59.0988 61.7427 395.0314 26.8655 14.7382 23.1983 25.7752 8.0512 12.2618 11.6227 15.5214 33.2196 14.3979 47.4025 93.3636 35 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.07 -0.32 0.00 0.00 0.54 -0.50 0.07 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.00 -0.17 0.00 0.03 0.03 0.00 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