Gaussian 09 GINC-KIMIK2028 CBGUSER 000242757 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.04799999999983 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5214.inp" -scrdir="/scratch/" chk=000242757.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 000242757 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 7 11 5 5 10 7 8 9 19 20 12 21 13 22 12 13 14 15 23 24 16 25 17 26 18 27 18 28 1.9063 1.4584 1.3778 1.2206 1.2201 1.4788 1.5047 1.4063 1.402 1.1079 1.1079 1.3929 1.09 1.3945 1.0951 1.4046 1.4031 1.3994 1.4121 1.096 1.0961 1.4006 1.0846 1.3895 1.0884 1.3943 1.0924 1.4037 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 7 3 3 4 7 7 8 2 2 2 6 6 19 6 6 12 6 6 13 5 5 12 2 2 14 8 8 10 9 9 10 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 10 10 8 9 9 6 19 20 19 20 20 12 21 21 13 22 22 12 13 13 14 15 15 10 23 23 10 24 24 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 117.7391 124.825 117.5438 117.6312 118.2548 121.4079 120.3372 105.8123 108.4896 108.4882 111.6165 111.6181 110.608 119.9708 120.4789 119.5503 120.0941 119.6127 120.2932 119.3377 119.4786 121.1836 125.7208 112.2612 122.018 119.2393 121.0191 119.7416 119.1749 120.9497 119.8754 118.4702 122.0968 119.4329 118.7585 119.6285 121.613 119.7801 119.4784 120.7415 119.5055 119.9834 120.5111 119.4222 119.1102 121.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 7 7 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 2 2 15 15 2 2 14 14 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 28 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 14 15 12 13 12 13 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 -179.9982 60.1062 -60.1015 -0.0175 179.9847 0.0057 -179.9948 -179.9935 0.006 -180.0 -62.1757 62.1765 0.003 117.8273 -117.8205 -179.9925 0.0097 0.0046 -179.9933 179.9926 -0.0086 -0.0043 179.9944 -0.0007 179.999 179.9972 -0.003 0.0002 179.9997 -179.9986 0.0009 179.996 -0.0037 -0.0035 179.9967 -179.9957 0.0047 0.0038 -179.9958 -179.9962 0.0037 0.0015 -179.9986 179.9963 -0.004 -0.0017 179.998 -0.0003 179.9998 179.9998 -0.0001 0.0006 -179.9999 -179.999 0.0004 179.9995 -0.0007 -0.0006 179.9992 -179.9997 0.0005 0.0009 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 6920 LenP2D= 22799. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 5.92D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.00682 0.00921 0.01492 0.01647 0.01986 0.02000 0.02025 0.02032 0.02063 0.02074 0.02083 0.02089 0.02093 0.02100 0.02108 0.02110 0.02121 0.02123 0.02128 0.02134 0.02162 0.06353 0.07131 0.09749 0.11498 0.13856 0.14816 0.15588 0.16000 0.16000 0.16000 0.16006 0.16018 0.16029 0.16350 0.18558 0.21971 0.22028 0.22254 0.23129 0.23707 0.24121 0.24631 0.24982 0.25000 0.25000 0.25007 0.26090 0.27712 0.28099 0.32634 0.32822 0.33576 0.34078 0.34118 0.34270 0.34516 0.34590 0.34905 0.35248 0.36081 0.36752 0.39275 0.41294 0.41576 0.41928 0.42346 0.44751 0.45039 0.45598 0.45731 0.46184 0.46616 0.47184 0.50365 0.57391 0.95237 RFO step: Lambda=-3.85762693D-06. 1 2 3 0.00183654 0.00000215 0.00000000 0.00000099 0.00000045 0.00000045 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 R26 R27 R28 R29 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.70995 2.76364 2.65727 2.44303 2.44177 2.80304 2.86787 2.68259 2.67517 2.09973 2.09987 2.65759 2.07229 2.66353 2.06358 2.66905 2.66519 2.67594 2.67542 2.06503 2.06543 2.67339 2.06647 2.66068 2.06706 2.65873 2.06645 2.66952 2.06617 2.05218 2.16372 2.05916 2.06031 2.07149 2.12501 2.08669 1.90257 1.91707 1.91692 1.92200 1.92203 1.88326 2.10814 2.09409 2.08095 2.10202 2.07592 2.10525 2.07516 2.07835 2.12968 2.17356 2.01056 2.09906 2.06696 2.12990 2.08633 2.07289 2.12551 2.08479 2.08717 2.12513 2.07089 2.09685 2.07880 2.10753 2.08781 2.09141 2.10397 2.08143 2.09655 2.10520 2.08557 2.08357 2.11404 3.13966 1.03236 -1.03627 0.00543 -3.13560 0.00199 -3.13950 -3.14003 0.00167 -3.13096 -1.02668 1.04811 0.01087 2.11515 -2.09325 3.14147 0.00037 -0.00035 -3.14145 3.14128 -0.00058 -0.00008 3.14125 0.00038 -3.14100 3.14148 0.00011 0.00045 -3.14119 -3.14087 0.00067 -3.14147 -0.00009 0.00001 3.14139 3.14105 -0.00049 -0.00043 3.14121 -3.14060 0.00101 0.00040 -3.14118 3.14053 -0.00045 -0.00052 -3.14150 0.00002 3.14138 -3.14159 -0.00023 0.00023 -3.14119 3.14120 -0.00022 3.14084 -0.00032 -0.00052 3.14151 -3.14096 0.00019 0.00045 -3.14158 0.00004 0.00012 -0.00012 -0.00085 -0.00085 0.00006 -0.00008 0.00011 0.00011 -0.00001 0.00001 -0.00003 0.00004 -0.00006 0.00002 0.00024 0.00030 0.00013 0.00025 0.00006 0.00005 0.00014 0.00002 0.00003 0.00000 0.00009 0.00008 0.00030 0.00006 0.00007 0.00012 -0.00007 -0.00005 -0.00003 0.00004 -0.00001 -0.00009 0.00006 0.00008 -0.00003 -0.00006 0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00018 0.00018 -0.00036 -0.00001 0.00001 -0.00001 0.00022 -0.00013 -0.00009 0.00020 -0.00012 -0.00008 0.00001 -0.00004 0.00003 -0.00006 -0.00002 0.00008 0.00007 -0.00002 -0.00005 0.00012 -0.00006 -0.00005 0.00004 0.00009 -0.00013 0.00000 0.00006 -0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00046 0.00034 -0.00035 -0.00064 -0.00063 0.00115 -0.00061 0.00010 0.00000 0.00001 0.00002 0.00014 0.00007 0.00011 0.00012 0.00016 0.00017 0.00002 0.00036 0.00003 0.00002 0.00028 0.00011 0.00009 0.00000 0.00015 0.00007 0.00040 0.00006 -0.00059 0.00052 -0.00026 -0.00026 0.00000 -0.00018 0.00018 -0.00107 0.00054 0.00050 -0.00024 -0.00022 0.00051 -0.00021 0.00014 0.00008 -0.00013 0.00013 -0.00001 0.00017 0.00012 -0.00030 -0.00025 0.00030 -0.00005 0.00025 -0.00027 0.00002 0.00020 -0.00024 0.00004 0.00001 -0.00019 0.00017 -0.00007 -0.00022 0.00028 0.00023 -0.00010 -0.00013 0.00026 -0.00006 -0.00020 0.00021 0.00018 -0.00039 0.00040 0.00103 -0.00023 0.00010 0.00015 -0.00035 -0.00035 0.00022 0.00022 -0.00019 -0.00034 0.00000 -0.00019 -0.00034 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00006 0.00009 0.00000 0.00003 -0.00009 -0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00125 -0.00003 -0.00033 -0.00160 -0.00161 -0.00121 0.00043 -0.00009 0.00002 -0.00011 -0.00006 -0.00041 -0.00011 -0.00048 -0.00007 0.00023 0.00039 -0.00008 0.00020 0.00021 0.00019 -0.00020 -0.00026 -0.00031 -0.00013 -0.00017 0.00013 0.00009 0.00010 0.00120 0.00017 -0.00011 -0.00006 -0.00020 0.00047 -0.00026 0.00061 -0.00064 -0.00045 0.00006 -0.00015 0.00055 -0.00006 0.00012 -0.00006 0.00000 0.00023 -0.00023 0.00069 0.00072 -0.00142 0.00045 -0.00075 0.00030 0.00091 -0.00050 -0.00041 0.00083 -0.00046 -0.00037 -0.00018 0.00001 0.00017 -0.00042 0.00011 0.00031 0.00015 0.00001 -0.00016 0.00032 -0.00024 -0.00007 -0.00002 0.00019 -0.00017 -0.00110 -0.00117 -0.00118 -0.00025 -0.00042 0.00008 0.00009 -0.00002 0.00000 0.00263 0.00227 0.00290 0.00280 0.00244 0.00307 0.00030 0.00034 0.00013 0.00018 -0.00030 -0.00036 -0.00013 -0.00019 -0.00004 -0.00001 -0.00009 -0.00006 0.00004 0.00004 0.00010 0.00010 -0.00003 -0.00006 -0.00005 -0.00008 0.00003 0.00003 0.00005 0.00005 -0.00030 -0.00039 -0.00011 -0.00020 0.00035 0.00024 0.00018 0.00008 0.00000 -0.00003 0.00009 0.00006 -0.00013 -0.00003 -0.00003 0.00008 -0.00006 0.00005 -0.00003 0.00008 0.00013 0.00002 0.00002 -0.00009 -0.00079 0.00031 -0.00067 -0.00223 -0.00224 -0.00006 -0.00018 0.00001 0.00002 -0.00009 -0.00004 -0.00028 -0.00004 -0.00037 0.00005 0.00039 0.00056 -0.00006 0.00056 0.00024 0.00021 0.00009 -0.00014 -0.00022 -0.00013 -0.00002 0.00020 0.00049 0.00016 0.00061 0.00069 -0.00037 -0.00032 -0.00020 0.00029 -0.00009 -0.00046 -0.00009 0.00005 -0.00018 -0.00037 0.00106 -0.00027 0.00026 0.00002 -0.00013 0.00036 -0.00023 0.00087 0.00085 -0.00171 0.00020 -0.00045 0.00025 0.00117 -0.00077 -0.00039 0.00104 -0.00070 -0.00033 -0.00017 -0.00018 0.00034 -0.00048 -0.00011 0.00060 0.00038 -0.00010 -0.00028 0.00058 -0.00031 -0.00027 0.00019 0.00037 -0.00055 -0.00070 -0.00014 -0.00141 -0.00015 -0.00027 -0.00027 -0.00026 0.00020 0.00021 0.00245 0.00194 0.00290 0.00262 0.00210 0.00307 0.00029 0.00035 0.00012 0.00018 -0.00029 -0.00035 -0.00012 -0.00018 -0.00004 -0.00001 -0.00010 -0.00007 0.00004 0.00002 0.00010 0.00008 -0.00003 -0.00006 -0.00004 -0.00007 0.00003 0.00005 0.00004 0.00006 -0.00024 -0.00030 -0.00011 -0.00017 0.00026 0.00020 0.00015 0.00009 0.00002 -0.00002 0.00008 0.00004 -0.00009 -0.00001 -0.00003 0.00005 -0.00004 0.00003 0.00000 0.00007 0.00008 0.00000 -0.00001 -0.00008 3.70915 2.76396 2.65659 2.44079 2.43953 2.80298 2.86769 2.68261 2.67519 2.09963 2.09983 2.65731 2.07225 2.66316 2.06363 2.66944 2.66575 2.67588 2.67598 2.06527 2.06564 2.67347 2.06633 2.66046 2.06694 2.65870 2.06665 2.67001 2.06633 2.05278 2.16441 2.05878 2.05999 2.07128 2.12530 2.08660 1.90212 1.91698 1.91697 1.92182 1.92166 1.88432 2.10787 2.09435 2.08097 2.10189 2.07628 2.10502 2.07602 2.07919 2.12797 2.17376 2.01011 2.09931 2.06812 2.12912 2.08594 2.07392 2.12481 2.08445 2.08700 2.12495 2.07123 2.09637 2.07869 2.10813 2.08819 2.09131 2.10369 2.08201 2.09625 2.10493 2.08576 2.08394 2.11349 3.13896 1.03223 -1.03768 0.00528 -3.13587 0.00172 -3.13976 -3.13983 0.00188 -3.12851 -1.02474 1.05101 0.01348 2.11725 -2.09018 -3.14143 0.00072 -0.00023 -3.14127 3.14100 -0.00092 -0.00019 3.14107 0.00033 -3.14101 3.14138 0.00004 0.00049 -3.14117 -3.14077 0.00076 -3.14150 -0.00015 -0.00003 3.14132 3.14109 -0.00044 -0.00038 3.14127 -3.14084 0.00071 0.00029 -3.14135 3.14079 -0.00024 -0.00038 -3.14141 0.00004 3.14136 -3.14151 -0.00019 0.00014 -3.14120 3.14116 -0.00017 3.14080 -0.00028 -0.00052 3.14159 -3.14089 0.00019 0.00045 3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000853 0.000130 0.006271 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.437866e-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 R26 R27 R28 R29 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 7 11 5 5 10 7 8 9 19 20 12 21 13 22 12 13 14 15 23 24 16 25 17 26 18 27 18 28 1.9632 1.4625 1.4062 1.2928 1.2921 1.4833 1.5176 1.4196 1.4156 1.1111 1.1112 1.4063 1.0966 1.4095 1.092 1.4124 1.4104 1.416 1.4158 1.0928 1.093 1.4147 1.0935 1.408 1.0938 1.4069 1.0935 1.4127 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 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 A44 A45 A46 7 3 3 4 7 7 8 2 2 2 6 6 19 6 6 12 6 6 13 5 5 12 2 2 14 8 8 10 9 9 10 11 11 16 11 11 17 14 14 18 15 15 18 1 1 16 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 4 10 10 8 9 9 6 19 20 19 20 20 12 21 21 13 22 22 12 13 13 14 15 15 10 23 23 10 24 24 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 117.5811 123.972 117.9811 118.0469 118.6876 121.7541 119.5583 109.0094 109.8401 109.8315 110.1223 110.1242 107.9028 120.7876 119.9825 119.2298 120.4367 118.9412 120.6221 118.8977 119.0805 122.0218 124.536 115.1965 120.2675 118.4279 122.034 119.5381 118.7677 121.7827 119.4496 119.5862 121.7607 118.6531 120.1408 119.1064 120.7527 119.6226 119.8287 120.5487 119.2571 120.1236 120.6193 119.4943 119.3799 121.1258 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 7 7 3 3 4 4 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 21 21 6 6 22 22 5 5 13 13 5 5 12 12 2 2 15 15 2 2 14 14 11 11 25 25 11 11 26 26 14 14 27 27 15 15 28 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 14 15 12 13 12 13 2 19 20 2 19 20 12 21 12 21 13 22 13 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 179.8895 59.1501 -59.374 0.311 -179.6566 0.1138 -179.88 -179.9105 0.0957 -179.3907 -58.8244 60.0524 0.6227 121.189 -119.9342 -180.0068 0.0213 -0.0199 -179.9918 179.9822 -0.033 -0.0043 179.9805 0.0215 -179.9658 179.9936 0.0063 0.0259 -179.9769 -179.9587 0.0385 -179.9928 -0.0052 0.0008 179.9885 179.9692 -0.0281 -0.0244 179.9783 -179.9433 0.0576 0.0227 -179.9763 179.939 -0.0256 -0.03 -179.9947 0.0012 179.9877 -179.9997 -0.0133 0.0132 -179.9769 179.9772 -0.0128 179.9568 -0.0182 -0.0296 179.9955 -179.964 0.011 0.026 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 298.04799999999983 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.036824 0.000000 13.216627 7.188366 0.000000 12.722466 6.772316 2.163167 0.000000 12.377247 6.345733 1.220584 1.220073 0.000000 8.305564 2.363679 4.944043 4.946273 4.260293 0.000000 6.940398 1.458353 6.413292 6.429648 5.764617 1.504748 0.000000 9.437920 3.684198 4.126676 4.724949 3.763783 1.406259 2.499060 0.000000 8.632334 2.640833 4.723882 4.131740 3.764885 1.401977 2.535462 2.436126 0.000000 10.947440 4.910654 2.312128 2.312762 1.478776 2.781517 4.285902 2.413363 2.412708 0.000000 4.666608 1.377833 8.550539 8.138823 7.722918 3.662373 2.428111 4.888725 4.011037 6.283345 0.000000 10.704717 4.783768 2.735074 3.575295 2.488945 2.423824 3.785869 1.392934 2.810236 1.404553 6.081810 0.000000 10.000384 4.033940 3.574950 2.738716 2.489528 2.422976 3.811759 2.811508 1.394507 1.403146 5.400384 2.445910 0.000000 4.175054 2.471460 9.286036 9.141408 8.586514 4.348704 2.877786 5.332844 5.035268 7.112419 1.399386 6.658012 6.422843 0.000000 4.166236 2.316627 9.340636 8.625546 8.393973 4.663015 3.669341 6.000781 4.633003 7.030707 1.412146 7.065371 5.944379 2.459243 0.000000 2.861729 3.710435 10.677612 10.465270 9.954249 5.735352 4.275913 6.732269 6.337897 8.485044 2.405973 8.058256 7.732138 1.400623 2.815969 0.000000 2.864987 3.604144 10.715435 10.011929 9.780630 5.967764 4.833968 7.261059 6.017521 8.408260 2.410993 8.386929 7.333843 2.822765 1.389485 2.440873 0.000000 1.906320 4.131585 11.310453 10.841687 10.474699 6.404602 5.063203 7.562072 6.737118 9.041868 2.760289 8.810544 8.112259 2.417779 2.412953 1.394288 1.403725 0.000000 6.887191 2.092631 6.806647 6.976467 6.249071 2.172577 1.107925 2.837867 3.260588 4.798129 2.705817 4.151834 4.454205 2.820662 4.002427 4.161784 5.026804 5.077594 0.000000 6.887145 2.092602 6.806529 6.976273 6.248926 2.172586 1.107910 2.837890 3.260555 4.798032 2.705755 4.151788 4.454126 2.820802 4.002218 4.161865 5.026630 5.077539 1.821823 0.000000 9.438569 4.096177 4.788501 5.685514 4.637672 2.172660 2.699205 1.089952 3.425458 3.401706 5.109825 2.150768 3.901460 5.265283 6.365690 6.630837 7.520797 7.621867 2.781369 2.781500 0.000000 7.936216 2.232417 5.696087 4.808861 4.651368 2.163796 2.747420 3.425037 1.095082 3.410793 3.481675 3.905242 2.164363 4.700685 3.816785 5.884402 5.203218 6.078488 3.498434 3.498441 4.326043 0.000000 11.609219 5.784829 2.423360 3.903981 2.694037 3.425167 4.669479 2.171411 3.906114 2.168279 7.039805 1.096028 3.433066 7.497129 8.088097 8.894498 9.385743 9.731254 4.922180 4.922142 2.495309 5.001166 0.000000 10.436171 4.663094 3.907943 2.431213 2.697967 3.423124 4.705043 3.907529 2.172194 2.168547 5.973750 3.434330 1.096141 7.122667 6.291127 8.364249 7.665281 8.587378 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1.092000 3.424645 3.638954 3.929710 2.178786 4.834241 4.077981 6.071767 5.485093 6.328968 3.538265 3.526609 4.339156 0.000000 11.748502 5.878108 2.427817 3.973541 2.690523 3.458740 4.717532 2.191395 3.930264 2.170445 7.135415 1.092766 3.448464 7.525460 8.258316 8.927527 9.548890 9.832255 4.923136 4.932215 2.521636 5.022215 0.000000 10.795859 4.796988 3.974115 2.432025 2.690826 3.453022 4.751465 3.922632 2.191813 2.167832 6.155381 3.448359 1.092981 7.265716 6.597125 8.562798 7.998718 8.870185 5.415800 5.408036 5.019207 2.541411 4.332416 0.000000 5.087595 2.798193 8.961841 9.117178 8.362053 4.096953 2.597095 4.806738 5.103436 6.883584 2.197992 6.205283 6.440640 1.093530 3.457151 2.163509 3.929799 3.421184 2.348858 2.342923 4.504937 5.033198 6.922823 7.290932 0.000000 5.107908 2.566103 9.345048 8.408876 8.266577 4.804703 4.025410 6.206350 4.540245 6.966022 2.169680 7.171481 5.778555 3.439612 1.093843 3.921861 2.180339 3.432635 4.496918 4.502003 6.694595 3.600078 8.229474 6.006780 4.355456 0.000000 3.028071 4.665761 11.422115 11.440913 10.767403 6.478935 4.961532 7.283897 7.308005 9.284158 3.437497 8.677286 8.699333 2.176262 3.921656 1.093517 3.446580 2.176973 4.707336 4.707236 6.971520 6.999381 9.405571 9.441964 2.482998 5.015373 0.000000 3.032039 4.555295 11.754875 10.916570 10.723926 6.974445 5.860078 8.299804 6.956004 9.375034 3.438777 9.419745 8.251841 3.929867 2.173250 3.446031 1.093369 2.182754 6.091464 6.097400 8.573740 6.081851 10.431496 8.521423 5.023139 2.516021 4.349870 0.000000 1.9688028 0.0729125 0.0703409 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 6880 LenP2D= 22586. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -793.723494315884 -793.854445222699 -0.130950906815 -794.051622661722 -0.197177439023 -794.065666343574 -0.014043681852 -794.075512516511 -0.009846172937 -794.079993979389 -0.004481462878 -794.082363756048 -0.002369776659 -794.082474493945 -0.000110737897 -794.082478765793 -0.000004271848 -794.082479297571 -0.000000531777 -794.082479350984 -0.000000053413 -794.082479362788 -0.000000011804 -794.082479363279 -0.000000000491 -794.082479363394 -0.000000000115 -794.082479363397 -0.000000000003 -794.082479363 15 7.825128291224e+02 -4.096581335147e+03 1.395319296930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.19687052e+00 6.70628156e-01 7.68640130e-01 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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.021551170 -0.001091309 -0.000433023 0.011182327 0.002128151 0.001933044 0.062799773 0.050728061 0.052810851 0.020217937 -0.063616841 -0.069678114 -0.067444568 0.010643020 0.013909922 -0.005892326 0.006339671 0.007062542 -0.004241011 -0.006571175 -0.006883675 -0.001126882 0.001312290 0.001463415 -0.007745523 -0.006146870 -0.006389296 -0.010265324 0.001380626 0.001846073 0.001230173 -0.009141083 -0.009998524 0.014097491 0.005471154 0.005448944 0.009484936 -0.007244622 -0.008168323 0.002345835 0.001797494 0.001881023 -0.000212892 0.002194866 0.002378096 -0.005579584 0.006287676 0.007013315 -0.006926460 -0.007332137 -0.007702686 0.003574409 -0.000035132 -0.000174012 0.001392849 0.003684203 0.002606652 0.001435094 0.002390042 0.003811646 -0.001422422 0.002615500 0.002873946 0.001649572 0.002000106 0.002089675 -0.000226497 -0.001445771 -0.001555506 0.000693733 0.001431662 0.001502978 0.002707383 0.003578488 0.003795295 0.002294105 -0.001252499 -0.001444010 -0.001318914 0.000221627 0.000303354 -0.001152043 -0.000327197 -0.000303601 0.069678114 0.017477063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.099141813968 -794.100220108543 -0.001078294575 -794.100230559419 -0.000010450876 -794.100213311460 0.000017247959 -794.100233133927 -0.000019822467 -794.100234788661 -0.000001654734 -794.100234794167 -0.000000005506 -794.100234795384 -0.000000001216 -794.100234795560 -0.000000000177 -794.100234795550 0.000000000010 -794.100234795576 -0.000000000026 -794.100234796 11 7.815261615840e+02 -4.059873576376e+03 1.377608829859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820924 -18.803782 -18.803698 -14.214429 -9.992111 -9.991497 -9.982134 -9.971510 -9.959648 -9.947271 -9.945439 -9.944968 -9.938366 -9.937695 -9.936308 -9.935616 -9.930784 -1.112186 -0.999392 -0.956912 -0.828003 -0.812748 -0.768420 -0.754143 -0.715350 -0.710796 -0.701535 -0.668082 -0.623546 -0.591776 -0.581549 -0.555834 -0.542529 -0.511865 -0.504001 -0.471780 -0.466622 -0.458848 -0.455213 -0.443759 -0.440562 -0.427005 -0.424761 -0.416752 -0.410059 -0.404488 -0.373425 -0.364285 -0.354591 -0.350333 -0.342862 -0.339351 -0.320665 -0.310014 -0.273471 -0.268714 -0.262332 -0.261852 -0.260127 -0.259816 -0.253572 -0.241709 -0.212507 -0.142300 -0.073795 -0.065929 -0.054634 -0.053930 -0.051742 0.022572 0.037878 0.046452 0.049068 0.052224 0.064031 0.066921 0.080301 0.080429 0.093704 0.120693 0.126507 0.129768 0.131692 0.141247 0.146399 0.154442 0.158127 0.166577 0.169227 0.185699 0.189667 0.194837 0.206614 0.216011 0.222210 0.246048 0.254069 0.263122 0.266725 0.280466 0.284938 0.301857 0.305203 0.312357 0.312746 0.319934 0.325361 0.330453 0.333382 0.333878 0.337238 0.347977 0.361970 0.365118 0.372818 0.375058 0.376142 0.378357 0.388062 0.394422 0.395637 0.396395 0.399678 0.406335 0.412460 0.424892 0.432846 0.458402 0.463629 0.466577 0.472281 0.476913 0.503914 0.519307 0.535015 0.537500 0.558428 0.573597 0.588784 0.590025 0.611435 0.612402 0.629765 0.635819 0.669247 0.678755 0.691644 0.710205 0.726436 0.729371 0.729954 0.809136 0.819627 0.837171 0.843908 0.879614 0.882044 0.890887 0.898784 0.912282 0.936723 0.947006 0.952980 0.995518 1.014203 1.024512 1.030020 1.052828 1.070899 1.134890 1.150442 1.172485 1.216842 1.255132 1.295083 1.311348 1.325632 1.378701 1.439575 1.446762 1.539038 1.735282 1.784783 7.467849 22.245402 22.294922 22.487745 22.494265 22.541686 22.542598 22.563089 22.597340 22.623577 22.664697 22.685417 22.742879 22.749929 31.338455 41.445112 41.538694 41.548929 29.115944 29.116761 29.116982 22.046898 15.957585 15.957036 15.954614 15.957392 15.954549 15.954147 15.954160 15.954655 15.954226 15.954929 15.955212 15.954821 15.954512 2.495919 2.522339 2.819010 1.561621 1.419933 1.488744 1.216032 1.630491 1.624714 1.670351 1.737800 1.911289 1.487669 1.544209 1.647023 1.548713 1.398964 2.021219 1.699677 1.688985 1.764808 1.108045 1.663268 1.451664 1.320192 1.771958 1.493343 1.235782 1.199803 1.078012 1.674136 1.067621 1.416964 1.382379 1.392299 1.310808 2.017616 2.164453 1.219001 1.383434 0.755469 2.384503 1.292678 1.167962 2.588384 1.509372 2.437879 1.410622 1.404563 1.768710 1.427314 1.636178 2.084810 0.305987 0.313474 2.327818 0.510202 1.764755 1.169583 1.701794 1.750706 1.843400 1.349657 1.308998 1.507231 1.562671 1.680324 1.764691 1.835116 1.721228 1.727787 1.389351 1.661472 1.334436 1.324364 2.198942 1.777869 1.047002 1.584564 1.269779 1.781541 1.733457 1.289089 1.301603 1.889128 1.327752 1.520665 1.320652 1.791911 1.806114 1.386583 1.421827 1.485533 1.644352 1.586107 1.502372 1.452825 1.865531 2.224420 1.510360 1.523839 1.944336 2.219447 1.481768 2.194261 1.792875 2.271593 2.364207 1.794280 1.446091 1.102956 1.559514 2.055692 2.094151 1.460893 2.455793 1.964542 2.625436 1.966694 2.287706 2.346248 3.158942 3.216490 2.819296 2.703278 1.974755 1.896567 2.651419 2.445258 2.288177 2.283128 2.212012 2.324854 2.179126 2.767242 2.216576 2.373749 2.560846 2.789430 2.803146 2.787309 2.796277 2.878568 2.865171 2.921479 3.019275 2.921909 3.012323 3.025813 3.050155 2.543851 3.017364 2.759924 2.684059 2.604827 2.739142 2.728411 2.828642 2.882472 2.807484 3.804942 2.998307 2.977536 4.856220 5.360704 5.375139 3.360453 57.402468 57.407660 57.400226 57.411539 57.407653 57.407455 57.401548 57.390764 57.387534 57.395535 57.397916 57.382423 57.382457 80.066736 105.851795 105.841945 105.838817 7.815261615840D+02 PT1341.900S 2018-01-16T17:26:11.000+01:00 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 26 27 28 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H 0.020412 -0.291308 -0.186810 -0.184405 0.039929 0.396356 -0.396014 -0.352164 -0.367165 0.340653 0.409644 -0.368760 -0.352427 -0.349283 -0.383222 -0.165868 -0.143322 -0.256352 0.232724 0.232759 0.244100 0.287413 0.284077 0.284481 0.260753 0.261007 0.249708 0.253082 0.00000 -9.99150 -9.98213 -9.97151 -9.95965 -9.94727 -9.94544 -9.94497 -9.93837 -9.93770 -9.93631 -9.93562 -9.93078 -1.11219 -0.99939 -0.95691 -0.82800 -0.81275 -0.76842 -0.75414 -0.71535 -0.71080 -0.70153 -0.66808 -0.62355 -0.59178 -0.58155 -0.55583 -0.54253 -0.51186 -0.50400 -0.47178 -0.46662 -0.45885 -0.45521 -0.44376 -0.44056 -0.42701 -0.42476 -0.41675 -0.41006 -0.40449 -0.37343 -0.36429 -0.35459 -0.35033 -0.34286 -0.33935 -0.32066 -0.31001 -0.27347 -0.26871 -0.26233 -0.26185 -0.26013 -0.25982 -0.25357 -0.24171 -0.21251 -0.14230 -0.07380 -0.06593 -0.05463 -0.05393 -0.05174 0.02257 0.03788 0.04645 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21412 0.78466 0.92674 1.36575 1.36667 0.17350 0.55066 0.54949 0.00742 0.02486 0.02535 1.13230 0.85938 0.94149 0.91104 0.99872 1.22455 1.21311 0.22343 0.39849 0.39158 1.13277 0.85882 0.99139 0.93127 1.17410 1.04900 1.06166 0.34626 0.33333 0.33041 1.13277 0.85882 0.99168 0.93079 1.33989 0.98141 0.96334 0.43507 0.29627 0.27680 1.15967 0.83046 0.89535 0.64599 1.00347 0.95189 0.95084 0.17178 0.19450 0.16915 1.17442 0.81388 0.75873 0.43819 0.89784 0.83015 0.84722 -0.14541 0.01844 -0.02350 1.17435 0.81410 0.74086 0.67609 0.85231 0.88342 0.87431 0.08503 0.14617 0.14241 1.17436 0.81407 0.74887 0.56340 0.91441 0.84498 0.86170 0.02197 0.20038 0.19506 1.17437 0.81400 0.75061 0.58760 0.93400 0.83300 0.84897 0.07178 0.18820 0.17543 1.17440 0.81400 0.76870 0.36444 0.77781 0.89323 0.90185 -0.07580 0.02352 -0.01892 1.17445 0.81406 0.77692 0.28895 0.75590 0.88450 0.89364 -0.05456 0.04295 0.02438 1.17438 0.81403 0.75485 0.56294 0.94584 0.82557 0.84240 0.12108 0.16679 0.15434 1.17439 0.81402 0.75599 0.55747 0.92073 0.83413 0.85656 0.07607 0.17989 0.17479 1.17431 0.81417 0.74885 0.52048 0.91505 0.85838 0.86517 0.02037 0.21394 0.20040 1.17435 0.81411 0.75110 0.54964 0.91677 0.84978 0.86062 0.06268 0.19792 0.19534 1.17439 0.81406 0.75419 0.53699 0.91249 0.84348 0.85591 -0.01470 0.15067 0.14759 1.17440 0.81411 0.75752 0.51347 0.91588 0.84274 0.85242 -0.02807 0.16203 0.14682 1.17450 0.81405 0.74571 0.66734 0.75395 0.88518 0.89213 -0.01564 0.16572 0.15060 0.50953 0.25794 0.50948 0.25808 0.51408 0.24611 0.51018 0.20463 0.50651 0.20561 0.50635 0.20617 0.51595 0.22956 0.51058 0.23186 0.51221 0.23726 0.51187 0.23355 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 26 27 28 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H 0.010769 -0.294097 -0.209016 -0.206841 0.026901 0.390047 -0.389049 -0.339188 -0.377969 0.376758 0.398796 -0.362209 -0.344048 -0.331126 -0.372295 -0.175073 -0.151328 -0.233531 0.232533 0.232444 0.239812 0.285185 0.287879 0.287482 0.254497 0.257553 0.250537 0.254576 0.00000 -1.37730295e+00 6.21616783e-01 7.11965886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5008 1.5800 1.8096 4.2458 -168.4915 -109.4299 -108.0770 2.4706 4.0564 8.2334 -39.8254 19.2362 20.5891 2.4706 4.0564 8.2334 27.6344 30.6778 -7.2708 68.8081 28.9814 18.7116 64.8911 12.8414 -3.3584 -23.5292 -15962.5978 -453.0077 -487.7242 -122.0691 183.5425 -183.9482 -143.9274 57.0087 -139.6202 -2290.6999 -2296.7544 -131.6163 1.9748 42.3184 -41.4889 0 -794.1002348 4.587E-9 2.232E-4 -29.6091858,14.3016784,15.3075074,1.8368457,3.0158402,6.1213263 C01 [X(C13H10Br1N1O3)] -1.3773029 0.6216168 0.7119659 @ -0.000041115 0.000007169 0.000011725 -0.000134166 -0.000060938 -0.000055802 -0.000602802 -0.000391353 -0.000454450 -0.000302703 0.000553645 0.000578918 0.000966855 -0.000187254 -0.000130183 -0.000163713 -0.000023496 -0.000013515 -0.000045842 0.000113658 0.000142874 0.000095737 0.000124716 0.000163826 0.000049981 -0.000106676 -0.000160623 0.000735289 -0.000038857 -0.000089853 0.000308440 0.000048500 0.000059665 -0.000455487 -0.000041292 -0.000040260 -0.000458174 0.000103354 0.000116656 0.000025069 0.000096691 0.000099813 -0.000133047 -0.000255703 -0.000264146 0.000063102 -0.000047437 -0.000055951 0.000274066 0.000001742 -0.000019727 -0.000377746 0.000095263 0.000115926 0.000069212 -0.000017972 0.000002646 0.000081131 0.000021110 -0.000053108 0.000008873 0.000019487 0.000036520 0.000011807 -0.000029299 -0.000023199 0.000028753 0.000039126 0.000044993 0.000001941 -0.000035163 -0.000043290 0.000034110 -0.000005555 0.000005781 0.000042423 0.000017336 0.000017971 -0.000055371 0.000038421 0.000047937 -0.000026623 -0.000039222 -0.000041143 298.04799999999983 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242757 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4233.inp" -scrdir="/scratch/" chk=000242757-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 000242757 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000970 0.000219 0.028154 0.012372 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.149888e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.6383521589 201 467 201 63 63 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 28 28 28 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 0 0 0 298.04799999999983 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174859 0.000000 13.487891 7.354071 0.000000 13.064843 6.931269 2.282055 0.000000 12.632919 6.458766 1.292794 1.292128 0.000000 8.468137 2.426474 5.026739 5.027226 4.288723 0.000000 7.046060 1.462457 6.505757 6.521492 5.805878 1.517612 0.000000 9.559201 3.750212 4.179516 4.802581 3.776340 1.419567 2.527180 0.000000 8.898638 2.744862 4.807609 4.186656 3.782089 1.415640 2.562904 2.449879 0.000000 11.181919 5.016300 2.381370 2.381628 1.483305 2.805417 4.322626 2.421533 2.426749 0.000000 4.772501 1.406164 8.731468 8.332228 7.860699 3.740282 2.453644 4.958120 4.147715 6.410714 0.000000 10.873886 4.881875 2.774021 3.652595 2.493972 2.456965 3.830641 1.406334 2.837852 1.412400 6.187198 0.000000 10.295251 4.153499 3.652333 2.777875 2.494571 2.451993 3.854046 2.830016 1.409480 1.410358 5.554549 2.469100 0.000000 4.251727 2.498040 9.394742 9.289351 8.665886 4.387806 2.889002 5.346996 5.137818 7.184835 1.416049 6.700915 6.535045 0.000000 4.245681 2.382598 9.628977 8.931409 8.640707 4.801661 3.722527 6.130216 4.858785 7.256231 1.415771 7.249573 6.203765 2.455727 0.000000 2.924636 3.766095 10.808490 10.654906 10.065541 5.796216 4.302875 6.755140 6.480264 8.586770 2.446368 8.114435 7.886779 1.414695 2.828141 0.000000 2.927627 3.688622 11.007591 10.339224 10.038843 6.111829 4.899039 7.386691 6.257321 8.641881 2.447167 8.568649 7.610017 2.836498 1.407970 2.455568 0.000000 1.963218 4.212187 11.529615 11.114007 10.669796 6.515309 5.116990 7.640881 6.940783 9.219055 2.809283 8.934831 8.340813 2.438949 2.433536 1.406938 1.412650 0.000000 6.980915 2.115751 6.859081 7.055145 6.264822 2.167482 1.111126 2.820869 3.291444 4.810143 2.740994 4.154875 4.490182 2.830064 4.057845 4.179661 5.089628 5.124455 0.000000 6.985393 2.115701 6.863515 7.051991 6.265308 2.167565 1.111203 2.829422 3.284321 4.810471 2.742490 4.161008 4.484973 2.829047 4.062158 4.180739 5.094564 5.128111 1.796794 0.000000 9.488501 4.139908 4.834291 5.771952 4.656035 2.184859 2.722939 1.096609 3.444570 3.416127 5.144375 2.164828 3.926624 5.237548 6.445184 6.597303 7.588098 7.639544 2.745308 2.760843 0.000000 8.255891 2.336268 5.782493 4.855749 4.669969 2.166250 2.763114 3.433754 1.092001 3.424645 3.638954 3.929710 2.178786 4.834242 4.077981 6.071768 5.485092 6.328968 3.538264 3.526609 4.339156 0.000000 11.748502 5.878108 2.427818 3.973542 2.690524 3.458741 4.717532 2.191395 3.930264 2.170446 7.135415 1.092766 3.448464 7.525460 8.258316 8.927527 9.548889 9.832255 4.923136 4.932215 2.521636 5.022216 0.000000 10.795859 4.796989 3.974114 2.432025 2.690826 3.453022 4.751466 3.922632 2.191812 2.167832 6.155381 3.448359 1.092981 7.265716 6.597125 8.562798 7.998718 8.870185 5.415799 5.408036 5.019207 2.541411 4.332416 0.000000 5.087594 2.798192 8.961841 9.117179 8.362053 4.096953 2.597095 4.806738 5.103436 6.883585 2.197992 6.205283 6.440640 1.093530 3.457151 2.163509 3.929798 3.421184 2.348858 2.342923 4.504937 5.033198 6.922823 7.290932 0.000000 5.107908 2.566104 9.345048 8.408877 8.266578 4.804703 4.025410 6.206351 4.540246 6.966022 2.169680 7.171481 5.778555 3.439612 1.093842 3.921861 2.180339 3.432634 4.496918 4.502002 6.694594 3.600078 8.229474 6.006781 4.355456 0.000000 3.028071 4.665761 11.422115 11.440913 10.767404 6.478935 4.961532 7.283898 7.308006 9.284158 3.437498 8.677286 8.699333 2.176262 3.921657 1.093517 3.446580 2.176973 4.707336 4.707236 6.971519 6.999381 9.405571 9.441965 2.482998 5.015373 0.000000 3.032038 4.555295 11.754875 10.916570 10.723927 6.974444 5.860078 8.299804 6.956005 9.375034 3.438777 9.419745 8.251841 3.929867 2.173250 3.446031 1.093370 2.182753 6.091464 6.097400 8.573740 6.081851 10.431496 8.521423 5.023139 2.516021 4.349871 0.000000 C13H10BrNO3 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 0 0 0 298.04799999999983 AuxInfo=1/0/N:8,9,16,17,12,13,14,15,7,6,18,10,11,1,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28BrOO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;s2s6;s6;s6;s5;s2;s8s10;s9s10;s11;s11;s14;s15;s1s16s17;s7;s7;s8;s9;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9688026 0.0729125 0.0703409 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= 8128 NPrTT= 41721 LenC2= 6880 LenP2D= 22586. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.45D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 190 190 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -793.732316629423 -793.861414996048 -0.129098366625 -794.057059977858 -0.195644981810 -794.072496791948 -0.015436814090 -794.071900597470 0.000596194478 -794.085874678528 -0.013974081058 -794.099943839391 -0.014069160863 -794.100185852582 -0.000242013191 -794.100222034994 -0.000036182412 -794.100224173417 -0.000002138423 -794.100224470786 -0.000000297369 -794.100224535766 -0.000000064980 -794.100224539232 -0.000000003466 -794.100224539757 -0.000000000525 -794.100224539835 -0.000000000079 -794.100224539855 -0.000000000020 -794.100224539846 0.000000000009 -794.100224540 17 7.815260519694e+02 -4.059873253294e+03 1.377608624626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205171. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 9.99D-15 1.15D-09 XBig12= 6.52D+02 1.26D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.99D-15 1.15D-09 XBig12= 5.32D+02 6.44D+00. 84 vectors produced by pass 2 Test12= 9.99D-15 1.15D-09 XBig12= 1.37D+00 2.58D-01. 84 vectors produced by pass 3 Test12= 9.99D-15 1.15D-09 XBig12= 1.69D-03 5.15D-03. 77 vectors produced by pass 4 Test12= 9.99D-15 1.15D-09 XBig12= 4.00D-07 7.95D-05. 20 vectors produced by pass 5 Test12= 9.99D-15 1.15D-09 XBig12= 3.39D-11 9.07D-07. 2 vectors produced by pass 6 Test12= 9.99D-15 1.15D-09 XBig12= 9.18D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.959 2.879 166.317 0.121 -0.060 66.836 517.029 1.352 419.531 0.496 -0.715 98.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1601.700S 2018-01-16T17:33:07.000+01:00 -18.82093 -18.80378 -18.80370 -14.21443 -9.99212 -9.99149 -9.98214 -9.97151 -9.95966 -9.94728 -9.94545 -9.94498 -9.93838 -9.93769 -9.93630 -9.93561 -9.93078 -1.11219 -0.99939 -0.95691 -0.82801 -0.81274 -0.76842 -0.75414 -0.71536 -0.71080 -0.70154 -0.66808 -0.62355 -0.59178 -0.58155 -0.55583 -0.54253 -0.51186 -0.50400 -0.47178 -0.46663 -0.45885 -0.45522 -0.44376 -0.44056 -0.42701 -0.42476 -0.41675 -0.41007 -0.40449 -0.37343 -0.36429 -0.35460 -0.35033 -0.34286 -0.33935 -0.32066 -0.31001 -0.27347 -0.26872 -0.26234 -0.26184 -0.26013 -0.25982 -0.25357 -0.24171 -0.21251 -0.14230 -0.07380 -0.06592 -0.05464 -0.05393 -0.05174 0.02258 0.03787 0.04660 0.04905 0.05227 0.06403 0.06693 0.08032 0.08043 0.09370 0.12069 0.12650 0.12976 0.13169 0.14124 0.14640 0.15443 0.15812 0.16657 0.16921 0.18569 0.18965 0.19482 0.20660 0.21602 0.22220 0.24606 0.25394 0.26313 0.26672 0.28043 0.28495 0.30187 0.30522 0.31235 0.31273 0.31992 0.32535 0.33042 0.33338 0.33388 0.33726 0.34799 0.36196 0.36510 0.37271 0.37505 0.37618 0.37837 0.38806 0.39440 0.39564 0.39640 0.39965 0.40634 0.41245 0.42492 0.43283 0.45841 0.46364 0.46658 0.47228 0.47696 0.50391 0.51924 0.53502 0.53750 0.55845 0.57363 0.58878 0.59003 0.61142 0.61240 0.62983 0.63575 0.66925 0.67877 0.69163 0.71018 0.72641 0.72936 0.72993 0.80911 0.81966 0.83716 0.84391 0.87959 0.88201 0.89088 0.89878 0.91227 0.93674 0.94700 0.95299 0.99548 1.01412 1.02445 1.02998 1.05282 1.07091 1.13488 1.15041 1.17248 1.21675 1.25512 1.29508 1.31132 1.32564 1.37873 1.43958 1.44676 1.53903 1.73528 1.78480 7.46788 22.24540 22.29491 22.48775 22.49425 22.54168 22.54259 22.56308 22.59734 22.62357 22.66470 22.68541 22.74287 22.74993 31.33846 41.44511 41.53869 41.54893 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 26 27 28 Br O O O N C C C C C C C C C C C C C H H H H H H H H H H 0.010815 -0.294137 -0.209030 -0.206840 0.026909 0.389855 -0.389115 -0.339217 -0.377811 0.376813 0.398962 -0.362136 -0.344188 -0.331141 -0.372281 -0.175067 -0.151365 -0.233528 0.232554 0.232457 0.239854 0.285169 0.287874 0.287536 0.254467 0.257542 0.250498 0.254554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O N C C C C C C C C C C C C C 0.010815 -0.294137 -0.209030 -0.206840 0.026909 0.389855 0.075896 -0.099363 -0.092643 0.376813 0.398962 -0.074262 -0.056653 -0.076674 -0.114739 0.075432 0.103188 -0.233528 0.00000 1.36430704e+00 9.63661252e-01 7.92314096e-03 3.14959178e+02 2.87898653e+00 1.66316937e+02 1.21305018e-01 -5.95390922e-02 6.68357944e+01 -1.5616 0.0005 0.0005 0.0006 1.6968 14.7415 19.0079 22.5628 43.0624 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 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|A|A|A|A|A|A|A|A|A 18.7458 22.2592 43.0408 66.4765 69.9645 124.3649 126.7196 139.5003 172.2472 229.3845 278.2185 291.8508 313.3990 319.3625 408.5391 412.5836 415.2195 462.2267 472.9700 501.2444 511.1017 598.2979 620.0133 628.1192 656.1063 666.8551 697.7314 719.4537 763.5279 801.1478 803.0175 825.0461 832.0759 842.1351 863.4852 933.2271 958.1031 982.9770 988.1466 1000.5928 1002.1505 1008.9199 1022.0743 1061.1470 1093.0463 1111.4824 1112.9939 1178.2828 1179.6962 1210.7465 1217.8393 1218.2522 1229.4517 1292.7353 1295.0684 1343.1570 1365.6026 1374.7529 1401.2806 1408.4763 1422.4623 1460.6527 1476.4949 1485.3403 1581.5859 1600.1021 1602.6835 1615.2726 2937.6195 2988.0549 3132.0159 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