Gaussian 09 GINC-KIMIK2030 CBGUSER 000148000 EM64L-G09RevD.01 23-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 335.9288063999999 0 1 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13323.inp" -scrdir="/scratch/" chk=000148000.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 000148000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 32 19 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 10 11 11 11 13 20 13 9 18 19 10 13 14 15 16 12 17 1.963 1.9504 1.8214 1.8265 1.3617 1.3623 1.357 0.9809 1.2256 1.4642 1.0195 1.0194 1.5299 1.5172 1.0969 1.0955 1.0961 1.5232 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 9 9 18 8 8 8 10 10 13 3 3 3 9 9 15 3 3 3 4 4 5 1 1 1 2 2 11 6 6 7 3 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 20 18 19 19 10 13 14 13 14 14 9 15 16 15 16 16 4 5 12 5 12 12 2 11 17 11 17 17 7 9 9 99.4364 111.9092 109.5732 109.5915 106.1194 110.0131 107.5273 108.266 112.2644 109.6632 109.004 111.9579 108.4357 107.8811 109.9507 110.3591 108.146 108.0875 108.4224 115.1299 105.8259 109.6297 109.3316 110.1747 109.3071 105.158 112.1055 107.666 112.1949 122.8113 113.7992 123.3681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 20 20 18 18 18 19 19 19 8 8 8 13 13 13 14 14 14 8 8 10 10 14 14 3 3 3 4 4 4 5 5 5 3 3 3 3 3 3 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 11 11 11 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 9 15 16 4 5 12 7 9 10 13 14 10 13 14 3 15 16 3 15 16 3 15 16 6 7 6 7 6 7 1 2 17 1 2 17 1 2 17 -179.9952 58.525 -58.3789 -57.0698 57.2091 -179.9958 0.5969 178.9649 173.7195 -63.7401 53.8956 57.6587 -179.8009 -62.1652 178.9595 -60.437 58.7789 59.2599 179.8634 -60.9207 -62.0688 58.5346 177.7506 117.8025 -63.8399 -121.0589 57.2986 0.647 179.0046 -173.826 63.713 -57.5836 64.0745 -58.3864 -179.6831 -51.5179 -173.9788 64.7245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 4465 NPrTT= 21584 LenC2= 4145 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 3.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00337 0.00380 0.00489 0.00542 0.00947 0.01710 0.02279 0.03827 0.04576 0.04921 0.05161 0.05593 0.06241 0.06447 0.07132 0.07410 0.08955 0.11036 0.13897 0.15038 0.15521 0.15795 0.16072 0.16108 0.16617 0.17328 0.17476 0.18451 0.20090 0.21091 0.21500 0.22884 0.23765 0.24405 0.24541 0.25416 0.27501 0.30218 0.30509 0.31665 0.32416 0.34037 0.34174 0.34421 0.34511 0.38216 0.43684 0.44321 0.44867 0.51047 0.51387 0.52214 0.88798 RFO step: Lambda=-1.03010944D-07. 1 2 3 0.00155271 0.00000143 0.00000000 0.00000086 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.78556 3.78100 3.59839 3.53333 2.71611 2.73435 2.64712 1.88086 2.35698 2.78122 1.93418 1.93347 2.91592 2.89265 2.11105 2.07993 2.07886 2.90664 2.07547 1.70102 1.91428 1.99485 1.98945 1.97877 1.90228 1.91404 1.98650 1.91968 1.89193 1.84845 1.95805 1.87286 1.84441 1.93377 1.94414 1.90697 1.94093 1.92003 1.96517 1.81190 1.94618 1.87204 1.94262 1.94326 1.85303 1.94577 1.85973 1.91507 2.13702 1.93596 2.21010 1.67090 -0.45699 -2.49043 -1.08623 0.91126 2.99826 -0.00444 3.12216 -2.71946 -0.61704 1.44979 1.24881 -2.93195 -0.86513 -2.93819 -0.84544 1.28131 1.24605 -2.94438 -0.81763 -0.76746 1.32530 -2.83114 0.82965 -2.32770 2.92147 -0.23589 -1.32087 1.80496 -3.08979 1.01248 -1.04356 0.99754 -1.18338 3.04377 -0.97517 3.12710 1.07107 -0.00001 0.00002 0.00000 -0.00006 -0.00001 0.00010 0.00008 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00000 -0.00012 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00007 0.00004 0.00000 0.00001 0.00001 0.00002 0.00005 0.00000 0.00008 0.00006 0.00008 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00000 -0.00008 0.00004 0.00009 0.00002 -0.00001 -0.00002 0.00002 0.00025 0.00005 -0.00019 -0.00011 0.00002 -0.00012 0.00003 0.00010 -0.00005 0.00001 -0.00009 0.00001 0.00000 0.00002 0.00002 0.00005 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00054 -0.00059 -0.00056 -0.00007 -0.00009 -0.00002 -0.00034 -0.00044 -0.00066 -0.00061 -0.00057 -0.00076 -0.00071 -0.00067 -0.00003 -0.00011 -0.00005 -0.00007 -0.00014 -0.00009 0.00014 0.00007 0.00012 0.00043 0.00032 0.00044 0.00033 0.00019 0.00008 -0.00020 -0.00020 -0.00016 -0.00010 -0.00009 -0.00005 -0.00015 -0.00015 -0.00011 -0.00012 0.00008 -0.00004 -0.00030 0.00003 0.00024 0.00019 0.00001 -0.00011 0.00012 0.00001 0.00001 -0.00017 0.00001 -0.00007 0.00006 0.00003 0.00003 -0.00001 -0.00018 -0.00011 -0.00026 -0.00020 -0.00023 -0.00004 -0.00024 0.00007 -0.00001 0.00006 0.00016 0.00004 -0.00016 0.00017 -0.00008 0.00003 0.00000 0.00007 -0.00009 0.00009 -0.00009 0.00007 -0.00006 -0.00002 0.00005 -0.00002 -0.00005 -0.00008 0.00011 0.00010 -0.00029 0.00019 -0.00098 -0.00081 -0.00082 0.00084 0.00071 0.00062 -0.00018 -0.00014 0.00005 -0.00012 -0.00005 0.00087 0.00070 0.00077 0.00003 -0.00019 -0.00023 0.00035 0.00012 0.00009 0.00013 -0.00009 -0.00013 0.00122 0.00126 0.00103 0.00106 0.00118 0.00122 0.00004 0.00006 0.00012 -0.00018 -0.00015 -0.00009 -0.00006 -0.00004 0.00002 -0.00010 0.00012 0.00003 -0.00026 0.00003 0.00025 0.00020 0.00003 -0.00006 0.00012 0.00009 0.00008 -0.00009 0.00000 -0.00005 0.00006 0.00002 0.00006 -0.00001 -0.00026 -0.00008 -0.00018 -0.00018 -0.00024 -0.00006 -0.00022 0.00032 0.00004 -0.00013 0.00005 0.00006 -0.00028 0.00020 0.00002 -0.00002 0.00001 -0.00002 -0.00008 0.00009 -0.00008 0.00008 -0.00002 -0.00003 0.00009 0.00000 -0.00008 -0.00011 0.00013 0.00012 -0.00028 0.00016 -0.00152 -0.00140 -0.00138 0.00077 0.00062 0.00061 -0.00052 -0.00059 -0.00061 -0.00073 -0.00062 0.00011 -0.00001 0.00010 0.00000 -0.00030 -0.00028 0.00028 -0.00002 0.00000 0.00027 -0.00003 -0.00001 0.00165 0.00158 0.00147 0.00140 0.00137 0.00130 -0.00017 -0.00013 -0.00003 -0.00027 -0.00024 -0.00014 -0.00022 -0.00018 -0.00008 3.78546 3.78112 3.59841 3.53307 2.71614 2.73461 2.64732 1.88089 2.35692 2.78134 1.93427 1.93355 2.91583 2.89265 2.11101 2.07999 2.07888 2.90670 2.07546 1.70076 1.91420 1.99467 1.98926 1.97853 1.90222 1.91382 1.98682 1.91972 1.89181 1.84850 1.95811 1.87258 1.84461 1.93380 1.94412 1.90698 1.94090 1.91996 1.96527 1.81182 1.94627 1.87202 1.94260 1.94335 1.85302 1.94568 1.85962 1.91520 2.13714 1.93568 2.21025 1.66938 -0.45839 -2.49182 -1.08546 0.91188 2.99886 -0.00496 3.12158 -2.72007 -0.61777 1.44917 1.24893 -2.93196 -0.86503 -2.93819 -0.84574 1.28103 1.24633 -2.94440 -0.81763 -0.76718 1.32527 -2.83115 0.83130 -2.32612 2.92294 -0.23449 -1.31950 1.80626 -3.08995 1.01234 -1.04359 0.99727 -1.18362 3.04363 -0.97538 3.12692 1.07098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000025 0.004594 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.495397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 10 11 11 11 13 20 13 9 18 19 10 13 14 15 16 12 17 2.0032 2.0008 1.9042 1.8698 1.4373 1.447 1.4008 0.9953 1.2473 1.4718 1.0235 1.0231 1.543 1.5307 1.1171 1.1007 1.1001 1.5381 1.0983 -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 = 0.0|-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 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 10 13 9 9 18 8 8 8 10 10 13 3 3 3 9 9 15 3 3 3 4 4 5 1 1 1 2 2 11 6 6 7 3 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 20 18 19 19 10 13 14 13 14 14 9 15 16 15 16 16 4 5 12 5 12 12 2 11 17 11 17 17 7 9 9 97.4615 109.6799 114.2964 113.9868 113.3752 108.9926 109.6664 113.8183 109.9894 108.3998 105.9082 112.1881 107.3069 105.6768 110.7971 111.3911 109.2613 111.2069 110.0098 112.5961 103.814 111.508 107.2597 111.3042 111.3407 106.1707 111.4843 106.5548 109.7252 122.4421 110.9223 126.6293 -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 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 11 11 11 10 10 10 20 20 18 18 18 19 19 19 8 8 8 13 13 13 14 14 14 8 8 10 10 14 14 3 3 3 4 4 4 5 5 3 3 3 3 3 3 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 10 10 10 11 11 11 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 12 12 9 15 16 4 5 12 7 9 10 13 14 10 13 14 3 15 16 3 15 16 3 15 16 6 7 6 7 6 7 1 2 17 1 2 17 1 2 95.7358 -26.1836 -142.6913 -62.2365 52.2116 171.7876 -0.2546 178.8867 -155.8134 -35.3537 83.0668 71.5518 -167.9886 -49.5681 -168.3459 -48.4399 73.4138 71.3934 -168.7006 -46.847 -43.972 75.934 -162.2123 47.5355 -133.3676 167.3878 -13.5153 -75.6802 103.4168 -177.0318 58.0107 -59.7914 57.155 -67.8026 174.3954 -55.8729 179.1696 -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 0 335.9288063999999 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.209132 0.000000 4.576944 3.542744 0.000000 3.148733 3.138378 2.595124 0.000000 3.000293 4.107500 2.600883 2.172928 0.000000 8.184428 6.850960 3.695696 6.096193 5.777863 0.000000 7.567275 7.174339 3.692825 5.729020 4.756843 2.268464 0.000000 7.980285 7.390397 4.092612 5.236563 5.234460 3.374479 2.943783 0.000000 7.040046 6.150120 2.782444 4.420805 4.429040 2.409331 2.418559 1.464248 0.000000 5.582111 5.065904 1.821412 2.977755 2.985771 3.514674 3.027279 2.453132 1.529881 0.000000 2.854948 2.891366 1.826526 1.361664 1.362259 5.462966 4.997431 5.227804 4.198200 2.782917 0.000000 1.963037 1.950407 2.831814 2.359587 2.355742 6.404160 6.120955 6.667227 5.522366 4.215373 1.523161 0.000000 7.514417 6.660488 3.187627 5.349700 4.842954 1.356990 1.225600 2.404986 1.517188 2.530070 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.21810 0.76861 1.07009 1.21395 1.35916 0.29026 0.37266 0.50592 0.01475 0.01774 0.02208 1.21781 0.77029 1.34850 1.18727 1.11085 0.50582 0.35961 0.29198 0.02168 0.02309 0.01726 0.74104 1.22736 0.97739 1.00837 1.08146 0.84290 1.78848 1.79654 1.81188 0.21233 0.21078 0.20827 0.57521 0.68160 0.87890 0.27393 0.49696 0.89634 1.13097 0.86129 1.02605 0.90554 1.40983 1.32258 1.20484 0.46444 0.42801 0.35535 1.13098 0.86127 1.02703 0.90700 1.41558 1.26420 1.25390 0.46696 0.39266 0.39032 1.13229 0.85943 0.95304 0.86380 1.22071 1.06189 1.19372 0.45918 0.25395 0.39519 1.13251 0.85916 0.97908 0.83463 1.05537 1.24022 1.09403 0.37045 0.40712 0.21286 1.15941 0.83095 0.84617 0.81698 0.93085 1.00291 1.12436 0.14592 0.26125 0.42204 1.17427 0.81413 0.73079 0.58959 0.84838 0.86643 0.91314 0.05039 0.05737 0.14890 1.17423 0.81415 0.72020 0.77886 0.84396 0.86564 0.98219 0.07053 0.13833 0.30332 1.17463 0.81390 0.78225 0.47109 0.94032 0.79053 0.69453 0.04223 0.06711 0.08916 1.17451 0.81398 0.71324 0.98487 0.79866 0.85195 0.89587 0.12340 0.21554 0.28114 1.17458 0.81391 0.80971 0.21148 0.75459 0.80382 0.90709 0.16291 0.08826 0.10239 0.51808 0.23113 0.51152 0.20029 0.50491 0.16260 0.50395 0.11379 0.50839 0.21535 0.50883 0.22023 0.47607 0.13689 -2.0524 1.8565 2.1119 3.4813 -95.3672 -100.3014 -100.2045 -3.5027 -11.0282 -9.0096 3.2571 -1.6770 -1.5801 -3.5027 -11.0282 -9.0096 -258.3600 -37.9099 1.6217 -75.3403 11.7572 12.0659 -73.6839 -14.1252 -8.3605 27.7330 -4933.3404 -780.2800 -530.1260 -269.4445 -71.4534 -172.9250 -77.8080 -6.9722 -66.3631 -944.6950 -923.3508 -187.4227 -96.0707 37.6102 -14.8134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.9288063999999 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.305853 0.000000 4.669914 3.460801 0.000000 3.220261 3.346854 2.739727 0.000000 3.125496 4.220390 2.727854 2.269951 0.000000 8.511831 7.012751 4.683090 5.392937 6.460625 0.000000 7.695507 5.872698 3.197199 5.024535 5.577600 2.322154 0.000000 7.336468 6.950287 4.167187 4.297729 4.794208 2.750671 3.535776 0.000000 6.450892 5.618146 2.868121 3.394993 4.103866 2.415938 2.485353 1.471756 0.000000 5.721458 5.158768 1.904185 3.155446 3.015094 3.750120 2.852256 2.454625 1.543037 0.000000 2.936218 2.936559 1.869757 1.437304 1.446958 5.795138 4.840767 4.715481 3.668683 2.836654 0.000000 2.003232 2.000819 2.841106 2.460233 2.404209 7.053054 5.912985 6.229859 5.102970 4.268735 1.538129 0.000000 7.498079 6.022054 3.364244 4.527648 5.316124 1.400795 1.247261 2.454698 1.530724 2.517724 4.659859 5.914783 0.000000 5.854053 4.977442 2.894697 2.668404 3.971231 2.762810 3.052394 2.177600 1.117121 2.171893 3.293413 4.634498 2.128025 0.000000 5.307146 5.414416 2.466647 2.948075 2.363595 4.562552 3.940258 2.630048 2.190533 1.100654 2.677232 4.166159 3.473944 2.622982 0.000000 6.557394 5.890763 2.442981 4.215068 3.725322 3.942369 2.713292 2.836224 2.197588 1.100084 3.695514 5.012566 2.681740 3.084840 1.794564 0.000000 2.538631 2.542003 3.025750 3.397310 2.660067 7.586838 6.167362 6.745391 5.616549 4.547794 2.170806 1.098289 6.341818 5.329890 4.460272 5.090431 0.000000 8.197607 7.620488 4.960272 5.067024 5.778917 2.307351 3.722461 1.023525 2.110282 3.349417 5.596585 7.080235 2.559932 2.679361 3.642743 3.629317 7.637745 0.000000 6.991660 7.052472 4.476904 4.065107 4.501745 3.657770 4.441347 1.023148 2.106469 2.801942 4.621811 6.143035 3.370623 2.479764 2.568313 3.347947 6.713197 1.710381 0.000000 9.225836 7.441898 5.219161 6.183424 7.243295 0.995309 2.407842 3.688471 3.288208 4.476514 6.498154 7.664918 1.972795 3.632007 5.380850 4.526979 8.146148 3.203005 4.627715 0.000000 0.6780856 0.1895350 0.1626529 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= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4465 NPrTT= 21584 LenC2= 4153 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 3.95D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 20 MxSgA2= 20. 1 Closed 1 1 1 -1023.38374200178 -1022.05740702137 1.326334980405 -1023.10173648120 -1.044329459824 -1023.60936866912 -0.507632187924 -1023.61629942978 -0.006930760654 -1023.64513529736 -0.028835867588 -1023.64615845659 -0.001023159221 -1023.64654965469 -0.000391198108 -1023.64656854846 -0.000018893771 -1023.64657372050 -0.000005172038 -1023.64657455731 -0.000000836809 -1023.64657464727 -0.000000089960 -1023.64657465313 -0.000000005859 -1023.64657465334 -0.000000000214 -1023.64657465344 -0.000000000097 -1023.64657465344 0.000000000004 -1023.64657465 16 1.003189598142e+03 -4.229465751473e+03 1.292224427346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181526. IVT= 91586 IEndB= 91586 NGot= 939524096 MDV= 868204431 LenX= 868204431 LenY= 868180274 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.07494187e-01 7.30398766e-01 8.30879527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 9 9 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 0.014048787 -0.010249605 -0.005265446 0.000884205 0.012682608 0.011688659 -0.004423439 0.049279213 -0.002167069 0.013494423 -0.033152899 0.046611407 -0.003937316 -0.037352916 -0.042844474 -0.004550771 0.021439488 0.024417177 -0.004426289 -0.013110229 -0.034110485 -0.002508598 -0.012501445 0.002618803 -0.000299897 0.011775164 0.012009917 -0.006393437 -0.025585821 -0.003177903 -0.004355406 0.035698057 0.001476271 0.000173128 0.006939585 -0.009586320 0.014159524 -0.011058720 0.004572439 0.006800775 0.013972547 0.003242474 0.000087767 -0.002160787 0.005461965 -0.004686133 -0.002975271 -0.003066337 -0.004276383 0.001761538 -0.001627720 -0.012221147 0.000830594 -0.003921092 0.006068189 -0.010431918 0.004313657 -0.003637981 0.004200816 -0.010645923 0.049279213 0.016317095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.67696073604 -1023.67703231769 -0.000071581645 -1023.67703186596 0.000000451727 -1023.67703294896 -0.000001082998 -1023.67703309043 -0.000000141468 -1023.67703314791 -0.000000057479 -1023.67703314913 -0.000000001221 -1023.67703314936 -0.000000000229 -1023.67703314937 -0.000000000012 -1023.67703314937 0.000000000004 -1023.67703315 10 1.002205201174e+03 -4.213842286035e+03 1.285263674199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181526. IVT= 91586 IEndB= 91586 NGot= 939524096 MDV= 868204431 LenX= 868204431 LenY= 868180274 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= 11935 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 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 -88.118950 -24.302604 -24.301248 -18.832766 -18.789409 -13.997875 -10.114550 -10.057786 -10.037201 -9.973942 -9.949844 -7.719808 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 1.21884 0.76912 1.12266 1.30403 1.20744 0.34653 0.46498 0.38564 0.01631 0.02164 0.01863 1.21909 0.76962 1.37733 0.87923 1.37948 0.53271 0.13586 0.52175 0.01903 0.01720 0.02316 0.74111 1.22724 0.97901 1.00710 1.09372 0.85729 1.78945 1.80274 1.80142 0.21244 0.20997 0.21038 0.58259 0.75768 0.73845 0.35671 0.68028 0.66671 1.13104 0.86127 1.02834 0.91955 1.39205 1.40156 1.10903 0.47362 0.49822 0.33113 1.13105 0.86126 1.02822 0.92152 1.40743 1.08305 1.40899 0.48916 0.32879 0.50002 1.13235 0.85939 0.95241 0.89093 1.09030 1.15822 1.19964 0.31883 0.39646 0.43226 1.13255 0.85913 0.97945 0.85400 1.19666 1.12489 1.04981 0.41914 0.36092 0.23847 1.15925 0.83125 0.82595 0.78586 0.96067 1.00840 1.12086 0.20472 0.29016 0.43903 1.17436 0.81412 0.73690 0.55231 0.87144 0.83476 0.89229 0.03877 0.05501 0.13245 1.17440 0.81409 0.72415 0.79276 0.83326 0.86867 0.92431 0.16820 0.17649 0.20929 1.17489 0.81383 0.77800 0.54226 0.91208 0.69311 0.72185 0.03464 0.08979 0.10349 1.17462 0.81399 0.71808 0.95747 0.81639 0.75572 0.92564 0.11899 0.16972 0.30633 1.17470 0.81396 0.81414 0.22472 0.77862 0.81872 0.81842 0.10968 0.15497 0.08099 0.50592 0.21204 0.50607 0.19518 0.50535 0.19987 0.50130 0.12662 0.49252 0.19068 0.49987 0.21291 0.46961 0.14247 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br S F F O O N C C C C C H H H H H H H 0.124189 0.125541 0.285713 -0.145795 -0.159484 -0.430787 -0.215024 -0.626147 -0.102394 -0.685624 0.136059 -0.756938 0.211089 0.282043 0.298752 0.294780 0.372086 0.316799 0.287222 0.387918 0.00000 -9.47767110e-01 -5.61056490e-02 3.48986816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4090 -0.1426 0.8870 2.5711 -91.0605 -100.7071 -103.2277 -3.2216 -8.8291 0.1615 7.2713 -2.3753 -4.8959 -3.2216 -8.8291 0.1615 -245.2025 -65.0070 -21.8762 -77.1065 1.0036 -0.9483 -56.7735 -43.8569 1.1124 -1.2296 -4412.6015 -906.7858 -525.3808 -328.0794 -147.7435 -117.0081 80.2728 -145.9116 73.8055 -902.5551 -867.9711 -248.4404 6.8819 -60.1391 -4.1088 0 -1023.6770331 4.385E-9 3.577E-5 5.4060035,-1.7660111,-3.6399924,-2.3952146,-6.5642434,0.1200415 C01 [X(C5H7Br2F2N1O2S1)] -0.9477671 -0.0561056 0.3489868 @ -0.000000391 0.000013990 0.000004600 -0.000002612 0.000019099 0.000004855 0.000057484 -0.000002712 0.000023959 -0.000020678 -0.000006360 -0.000008985 -0.000005528 -0.000102961 -0.000006238 -0.000057480 -0.000018874 0.000065553 -0.000004860 -0.000026856 0.000027229 -0.000002243 -0.000029150 -0.000080647 -0.000012427 0.000029352 0.000035842 -0.000001494 0.000032082 0.000010622 -0.000074101 0.000113302 0.000012748 0.000028859 -0.000032967 0.000000029 0.000062229 -0.000004848 -0.000106040 0.000016375 0.000003254 -0.000026728 0.000028395 -0.000012399 0.000004368 -0.000015096 -0.000013069 0.000000324 0.000011913 0.000019031 0.000010332 -0.000022641 0.000008779 0.000012662 0.000007509 -0.000009181 0.000027563 0.000006787 0.000020485 -0.000012046 335.9288063999999 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000148000 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H7Br2F2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.9288063999999 0 1 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14366.inp" -scrdir="/scratch/" chk=000148000-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 000148000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 32 19 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000096 0.090808 0.036233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.973504e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.6963975327 154 342 154 54 54 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.9288063999999 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.305853 0.000000 4.669913 3.460801 0.000000 3.220262 3.346854 2.739727 0.000000 3.125496 4.220390 2.727854 2.269951 0.000000 8.511831 7.012751 4.683090 5.392937 6.460624 0.000000 7.695507 5.872699 3.197199 5.024535 5.577600 2.322154 0.000000 7.336469 6.950288 4.167187 4.297729 4.794208 2.750670 3.535776 0.000000 6.450892 5.618147 2.868121 3.394993 4.103866 2.415938 2.485353 1.471756 0.000000 5.721458 5.158769 1.904185 3.155446 3.015094 3.750120 2.852256 2.454625 1.543037 0.000000 2.936219 2.936559 1.869756 1.437304 1.446958 5.795138 4.840767 4.715481 3.668683 2.836654 0.000000 2.003232 2.000820 2.841106 2.460233 2.404209 7.053054 5.912986 6.229860 5.102971 4.268735 1.538129 0.000000 7.498079 6.022055 3.364245 4.527648 5.316124 1.400795 1.247261 2.454697 1.530723 2.517724 4.659859 5.914784 0.000000 5.854053 4.977443 2.894697 2.668404 3.971231 2.762809 3.052394 2.177601 1.117121 2.171893 3.293413 4.634498 2.128024 0.000000 5.307147 5.414417 2.466647 2.948075 2.363596 4.562552 3.940258 2.630048 2.190533 1.100654 2.677233 4.166160 3.473944 2.622982 0.000000 6.557394 5.890763 2.442981 4.215068 3.725322 3.942369 2.713292 2.836223 2.197587 1.100083 3.695514 5.012566 2.681739 3.084840 1.794563 0.000000 2.538631 2.542003 3.025749 3.397309 2.660066 7.586838 6.167362 6.745391 5.616549 4.547793 2.170806 1.098290 6.341818 5.329890 4.460272 5.090431 0.000000 8.197608 7.620488 4.960273 5.067024 5.778917 2.307350 3.722460 1.023525 2.110281 3.349417 5.596586 7.080236 2.559932 2.679362 3.642744 3.629317 7.637745 0.000000 6.991660 7.052472 4.476904 4.065107 4.501745 3.657770 4.441347 1.023148 2.106469 2.801943 4.621811 6.143035 3.370623 2.479764 2.568314 3.347947 6.713197 1.710381 0.000000 9.225836 7.441898 5.219161 6.183423 7.243295 0.995309 2.407841 3.688470 3.288208 4.476514 6.498153 7.664918 1.972794 3.632007 5.380850 4.526979 8.146148 3.203005 4.627715 0.000000 C5H7Br2F2NO2S 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 0 335.9288063999999 AuxInfo=1/0/N:10,9,13,12,11,1,2,4,5,8,6,7,3/E:(6,7)(8,9)/CRV:3.3,12.1/rA:20BrBrSFFOO1NCCCCC3HHHHHHH/rB:;;;;;;;s8;s3s9;s3s4s5;s1s2s11;s6s7s9;s9;s10;s10;s12;s8;s8;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.6780856 0.1895350 0.1626529 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= 4465 NPrTT= 21584 LenC2= 4153 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 154 RedAO= T EigKep= 3.95D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 20 MxSgA2= 20. 1 Closed 1 1 1 -1023.40556934648 -1022.33092798845 1.074641358025 -1023.15979033347 -0.828862345020 -1023.63377194923 -0.473981615761 -1023.65039029465 -0.016618345412 -1023.67216164787 -0.021771353220 -1023.67617399025 -0.004012342384 -1023.67692180858 -0.000747818331 -1023.67694420122 -0.000022392642 -1023.67694898818 -0.000004786955 -1023.67694947605 -0.000000487867 -1023.67694951268 -0.000000036633 -1023.67694951882 -0.000000006146 -1023.67694951946 -0.000000000639 -1023.67694951950 -0.000000000034 -1023.67694951951 -0.000000000011 -1023.67694952 16 1.002205419006e+03 -4.213842843212e+03 1.285264077153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181774. IVT= 91834 IEndB= 91834 NGot= 939524096 MDV= 868204183 LenX= 868204183 LenY= 868180026 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523738 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096221. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.57D-15 1.59D-09 XBig12= 1.88D+02 4.68D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.57D-15 1.59D-09 XBig12= 7.14D+01 1.70D+00. 60 vectors produced by pass 2 Test12= 8.57D-15 1.59D-09 XBig12= 5.43D-01 9.61D-02. 60 vectors produced by pass 3 Test12= 8.57D-15 1.59D-09 XBig12= 3.82D-04 2.60D-03. 52 vectors produced by pass 4 Test12= 8.57D-15 1.59D-09 XBig12= 7.90D-08 2.52D-05. 7 vectors produced by pass 5 Test12= 8.57D-15 1.59D-09 XBig12= 7.39D-12 3.86D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.59D-09 XBig12= 1.71D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.272 10.065 123.739 2.107 4.270 81.821 218.801 25.778 235.656 8.415 19.836 155.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT789S 2017-07-23T11:30:23.000+02:00 -88.11892 -24.30260 -24.30125 -18.83277 -18.78941 -13.99788 -10.11453 -10.05778 -10.03720 -9.97395 -9.94984 -7.71979 -5.74371 -5.73814 -5.72836 -1.15512 -1.10192 -1.03901 -0.95973 -0.83617 -0.81881 -0.75790 -0.74809 -0.70428 -0.66471 -0.61998 -0.57374 -0.54888 -0.50473 -0.49320 -0.48396 -0.47271 -0.44986 -0.44337 -0.42258 -0.41658 -0.39984 -0.39387 -0.38639 -0.37464 -0.36722 -0.36296 -0.35062 -0.34692 -0.33666 -0.31001 -0.29732 -0.28395 -0.27257 -0.26743 -0.25978 -0.25642 -0.23161 -0.20294 -0.10717 -0.08537 -0.07378 -0.03612 0.00247 0.00802 0.01826 0.03008 0.03569 0.04251 0.05753 0.06583 0.07369 0.07653 0.08272 0.09616 0.10972 0.11420 0.11918 0.14117 0.15504 0.16980 0.17551 0.19495 0.21432 0.22276 0.26538 0.28978 0.30509 0.30913 0.32165 0.33043 0.34155 0.34870 0.36563 0.36709 0.37412 0.39347 0.42017 0.42764 0.43176 0.44196 0.45204 0.45909 0.47008 0.47100 0.48179 0.49842 0.53252 0.55413 0.58529 0.59640 0.59939 0.65971 0.66213 0.68482 0.72157 0.74013 0.74940 0.81186 0.82041 0.84041 0.85534 0.89448 0.90160 0.91655 0.93835 0.94509 0.96371 1.00403 1.02522 1.03205 1.06912 1.08745 1.13792 1.18340 1.22578 1.26018 1.39434 1.55839 1.67484 1.74982 1.98146 5.11875 5.13861 5.20736 6.22111 6.77734 7.42668 22.30771 22.35406 22.50229 22.52512 22.61823 31.45217 41.43048 41.51211 52.89267 52.98679 191.61765 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 Br Br S F F O O N C C C C C H H H H H H H 0.124173 0.125532 0.285967 -0.145796 -0.159514 -0.430777 -0.215050 -0.626151 -0.102536 -0.685822 0.136032 -0.756962 0.211185 0.282083 0.298782 0.294826 0.372071 0.316810 0.287227 0.387918 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 Br S F F O O N C C C C C 0.124173 0.125532 0.285967 -0.145796 -0.159514 -0.042858 -0.215050 -0.022114 0.179548 -0.092214 0.136032 -0.384890 0.211185 0.00000 9.21118796e-01 -1.61233343e-01 -3.85635437e-01 1.52272055e+02 1.00647434e+01 1.23738509e+02 2.10691778e+00 4.26984506e+00 8.18213214e+01 -10.3014 -1.0594 -0.0018 -0.0013 -0.0012 8.8616 18.3844 26.3981 44.7108 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 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