Gaussian 09 GINC-KIMIK2019 CBGUSER 000012073 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25951.inp" -scrdir="/scratch/" chk=000012073.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 000012073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 21 11 4 5 9 7 10 6 12 8 11 8 13 14 15 16 17 18 19 20 1.3614 0.981 1.2354 1.395 1.395 1.4935 1.3948 1.4936 1.395 1.0875 1.3949 1.4542 1.3948 1.0869 1.0863 1.0957 1.0947 1.0949 1.0948 1.0948 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 3 3 3 15 15 16 4 4 4 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 21 5 9 9 7 10 10 6 12 12 8 11 11 8 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 111.8326 119.9909 120.9576 119.0515 120.0107 120.9558 119.0334 119.9964 119.8265 120.1772 119.9983 120.0185 119.9832 119.9971 120.9261 119.0768 120.0066 122.4202 117.5732 111.787 110.6213 110.6239 107.1212 107.1135 109.44 110.627 110.6264 111.7312 109.4529 107.1334 107.1377 122.0973 112.4782 125.4245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 3 3 12 12 5 5 11 11 5 5 8 8 4 4 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 2 6 7 10 7 10 6 12 6 12 15 16 17 15 16 17 8 13 8 13 18 19 20 18 19 20 8 11 8 11 7 14 7 14 1 2 1 2 6 14 6 14 -0.0224 -179.9614 0.0047 -179.9775 179.9952 0.013 0.0 179.9952 -179.9906 0.0046 179.9935 -60.7214 60.7165 -0.016 119.2691 -119.293 -0.0095 -179.9925 179.9731 -0.01 -60.7194 60.7403 -179.987 119.2982 -119.2421 0.0306 0.0 179.9911 -179.9952 -0.0041 -0.0047 179.991 -179.9958 -0.0001 179.9423 0.0058 -0.0666 179.9968 0.0095 -179.9864 179.9929 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3553 LenP2D= 12697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.30D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.00852 0.01372 0.01608 0.01644 0.01918 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02202 0.05992 0.06904 0.07164 0.07185 0.07225 0.13390 0.15181 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16089 0.16343 0.21950 0.22161 0.23597 0.24553 0.24893 0.25001 0.25022 0.29654 0.32516 0.33056 0.33653 0.34164 0.34190 0.34259 0.34265 0.34275 0.34623 0.35113 0.35152 0.35660 0.41887 0.42353 0.42786 0.45448 0.46489 0.46523 0.50249 0.51721 0.83727 RFO step: Lambda=-3.52651671D-07. 1 2 0.00034706 0.00000010 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65997 1.87964 2.37467 2.70650 2.66620 2.86835 2.68001 2.86516 2.68153 2.07067 2.67696 2.80326 2.66149 2.07165 2.06592 2.08340 2.09217 2.09217 2.09218 2.09219 2.08375 1.89028 2.07669 2.10657 2.09992 2.07972 2.10519 2.09828 2.11830 2.10225 2.06264 2.08799 2.06371 2.13149 2.12194 2.07543 2.08582 2.08174 2.08573 2.11572 1.94117 1.94692 1.94692 1.88235 1.88235 1.86044 1.94512 1.94511 1.94413 1.85827 1.88375 1.88374 2.11316 1.96777 2.20226 0.00002 3.14156 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 3.14156 -1.03926 1.03918 -0.00005 2.10232 -2.10242 0.00000 -3.14159 3.14158 -0.00001 -1.03646 1.03683 -3.14142 2.10515 -2.10475 0.00019 0.00001 3.14159 -3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00001 3.14157 -0.00007 -0.00003 3.14151 0.00000 3.14159 -3.14159 -0.00001 0.00016 -0.00010 -0.00020 -0.00008 0.00012 0.00003 0.00008 0.00005 0.00000 0.00001 0.00005 0.00005 0.00011 -0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00004 0.00003 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00004 -0.00007 0.00005 0.00002 -0.00003 0.00007 -0.00004 0.00005 0.00008 -0.00013 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 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 0.00012 -0.00032 -0.00022 -0.00012 0.00021 0.00013 0.00011 0.00018 0.00002 -0.00006 0.00004 -0.00020 0.00023 -0.00009 -0.00004 -0.00002 -0.00009 -0.00009 -0.00007 -0.00007 -0.00002 -0.00026 0.00005 0.00003 -0.00008 -0.00001 0.00004 -0.00003 0.00006 -0.00018 0.00012 -0.00015 0.00022 -0.00007 -0.00010 0.00024 -0.00015 0.00015 0.00032 -0.00047 0.00018 0.00008 0.00008 -0.00033 -0.00033 0.00030 0.00013 0.00013 0.00012 0.00029 -0.00035 -0.00034 0.00030 -0.00018 -0.00010 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00025 0.00000 -0.00024 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00026 -0.00001 -0.00028 0.00026 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00031 0.00008 -0.00012 -0.00015 0.00006 -0.00006 0.00005 -0.00005 -0.00005 0.00008 0.00006 0.00027 0.00004 0.00003 0.00008 0.00021 0.00003 0.00003 0.00002 0.00002 0.00023 0.00052 0.00008 0.00006 -0.00014 -0.00002 0.00006 -0.00004 0.00005 -0.00030 0.00025 -0.00017 0.00003 0.00014 -0.00010 0.00028 -0.00019 0.00016 0.00032 -0.00048 -0.00013 -0.00003 -0.00003 -0.00003 -0.00003 0.00026 -0.00003 -0.00003 -0.00020 0.00030 -0.00001 0.00000 -0.00017 0.00007 0.00010 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00013 0.00016 0.00001 -0.00013 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00014 -0.00003 -0.00020 0.00014 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00024 -0.00034 -0.00027 0.00027 0.00007 0.00017 0.00014 -0.00003 0.00002 0.00010 0.00007 0.00026 -0.00006 0.00004 0.00019 -0.00006 -0.00006 -0.00005 -0.00005 0.00021 0.00027 0.00013 0.00009 -0.00022 -0.00003 0.00010 -0.00008 0.00011 -0.00048 0.00037 -0.00032 0.00026 0.00007 -0.00019 0.00053 -0.00033 0.00031 0.00064 -0.00095 0.00005 0.00005 0.00005 -0.00036 -0.00036 0.00056 0.00009 0.00009 -0.00008 0.00059 -0.00035 -0.00035 0.00012 -0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00037 0.00041 0.00002 -0.00037 0.00041 0.00000 0.00000 0.00000 0.00000 -0.00048 0.00040 -0.00004 -0.00048 0.00040 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 2.66040 1.87939 2.37433 2.70623 2.66647 2.86842 2.68017 2.86530 2.68150 2.07069 2.67707 2.80333 2.66176 2.07159 2.06595 2.08360 2.09211 2.09211 2.09213 2.09213 2.08395 1.89055 2.07682 2.10666 2.09971 2.07969 2.10529 2.09821 2.11841 2.10177 2.06301 2.08767 2.06396 2.13155 2.12175 2.07595 2.08549 2.08205 2.08637 2.11477 1.94122 1.94697 1.94697 1.88199 1.88199 1.86100 1.94522 1.94521 1.94404 1.85886 1.88340 1.88339 2.11328 1.96765 2.20226 0.00002 3.14156 0.00000 -3.14158 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 3.14157 -1.03963 1.03959 -0.00003 2.10195 -2.10201 0.00000 3.14159 3.14158 -0.00001 -1.03693 1.03723 -3.14145 2.10467 -2.10435 0.00015 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 -0.00005 0.00000 3.14154 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000044 0.001126 0.000347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.708099e-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 R20 R21 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 21 11 4 5 9 7 10 6 12 8 11 8 13 14 15 16 17 18 19 20 1.4076 0.9947 1.2566 1.4322 1.4109 1.5179 1.4182 1.5162 1.419 1.0958 1.4166 1.4834 1.4084 1.0963 1.0932 1.1025 1.1071 1.1071 1.1071 1.1071 1.1027 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 4 4 5 3 3 7 3 3 6 5 5 8 4 4 8 6 6 7 3 3 3 15 15 16 4 4 4 18 18 19 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 21 5 9 9 7 10 10 6 12 12 8 11 11 8 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 2 6 6 108.305 118.9857 120.6976 120.3168 119.1589 120.6183 120.2227 121.3694 120.4498 118.1808 119.6331 118.2417 122.1252 121.5781 118.9132 119.5087 119.2748 119.5032 121.2219 111.2206 111.5501 111.5505 107.8505 107.8508 106.5952 111.4473 111.4467 111.3902 106.471 107.9308 107.9302 121.075 112.7448 126.1802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 21 21 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 3 3 12 12 5 5 11 11 5 5 8 8 4 4 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 11 11 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 2 6 7 10 7 10 6 12 6 12 15 16 17 15 16 17 8 13 8 13 18 19 20 18 19 20 8 11 8 11 7 14 7 14 1 2 1 2 6 14 6 0.001 179.9981 -0.0001 -179.9992 179.9994 0.0002 -0.0001 179.9999 -179.9996 0.0004 179.9979 -59.5453 59.5406 -0.0026 120.4542 -120.46 0.0001 180.0001 179.9993 -0.0007 -59.3845 59.4061 -179.9899 120.6163 -120.5931 0.011 0.0003 180.0 -179.9997 0.0 -0.0003 -179.9999 180.0001 0.0005 -180.0011 -0.0043 -0.0015 179.9954 0.0001 179.9997 -179.9999 -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 0 140.0951 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273094 0.000000 4.756324 4.267861 0.000000 4.927365 5.061322 1.394959 0.000000 3.636320 2.875191 1.394997 2.416063 0.000000 2.341326 2.392389 2.416148 2.789699 1.394981 0.000000 4.066864 4.803574 2.416100 1.394763 2.789873 2.416013 0.000000 2.672229 3.623198 2.789807 2.415796 2.416068 1.394878 1.394800 0.000000 6.098623 5.211226 1.493513 2.513941 2.489985 3.775984 3.791721 4.283186 0.000000 6.377667 6.535547 2.513960 1.493560 3.791817 4.283121 2.489595 3.775532 2.931481 0.000000 1.361380 1.235414 3.746902 4.243882 2.467856 1.454183 3.746430 2.467329 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0.01007 -0.07369 -0.00004 -0.00142 -0.07951 -0.01520 0.01624 -0.00001 0.01274 -0.04416 0.11704 0.00004 0.05096 -0.00391 0.00001 -0.00002 -0.00108 -0.00005 -0.00001 -0.00002 0.00021 0.19285 -0.02162 -0.01754 -0.00662 -0.00015 0.01537 0.00366 0.00078 -0.00006 -0.06162 -0.06644 -0.03415 0.00005 0.03565 0.01343 -0.04862 -0.00045 0.05890 0.00032 -0.02688 0.04406 0.00003 -0.01925 0.00001 -0.04191 0.01437 -0.00004 0.01864 -0.07316 -0.00162 -0.00268 -0.00334 -0.00006 -0.03462 -0.06376 0.00014 0.00091 0.13315 0.17732 0.01243 -0.00792 0.00007 0.00425 -0.02008 -0.24074 0.11981 -0.01068 -0.00049 -0.09325 -0.06096 -0.30417 -0.07479 0.00071 0.76435 0.14426 0.12305 -0.07843 -0.30922 0.15342 -0.37023 -0.00174 -0.29449 -0.08729 -0.39867 0.20200 -0.51382 -0.02920 -0.00011 -0.07206 0.01845 0.43018 -0.07530 0.03188 0.16519 0.54763 -0.51385 -0.00182 -0.00451 0.00430 0.00429 0.00433 -0.00234 0.00560 0.00920 -0.00015 -0.02805 0.01473 0.00043 -0.00001 -0.00162 0.00022 0.00127 0.00048 0.00010 0.00079 0.00025 0.00021 0.00025 0.00701 0.00876 -0.00646 -0.01234 0.00168 -0.02759 -0.02616 0.06463 0.01991 0.06757 0.04798 0.01859 -0.04680 -0.00001 -0.00075 -0.04247 -0.00235 0.00318 -0.00001 0.00977 -0.04178 0.08500 0.00004 0.03198 0.00138 0.00005 -0.00004 0.02868 0.00000 -0.00003 -0.00011 0.00128 1.38476 -0.23284 -0.17094 -0.04259 -0.00137 0.20219 -0.00380 -0.03568 0.00183 -0.43955 -0.52885 -0.59505 0.00065 0.36549 0.06542 -0.35823 -0.00338 0.08962 0.00571 -0.37784 0.12319 -0.00035 -0.60158 -0.00017 -0.37981 0.21418 -0.00022 -0.04475 0.03877 -0.34055 0.25077 -0.28581 0.00065 -0.17551 -0.22971 0.00063 -0.04306 -0.18595 0.59854 0.04265 -0.11183 -0.00001 -0.16170 -0.05111 -0.06003 -0.14039 -0.08972 0.00190 0.06927 0.36592 0.20519 0.45845 -0.00111 -1.80318 -0.02715 -0.26127 0.02519 0.45470 0.17822 0.40186 0.00447 1.02988 -0.34638 0.10001 -0.42724 -0.24209 -0.57087 -0.00025 -0.08801 0.25933 0.37707 -0.18938 -0.01206 0.06827 -0.15133 0.34921 -0.02004 0.06216 -0.04923 -0.03647 -0.04152 0.01613 -0.03015 -0.01451 -0.02343 -0.00836 -0.00489 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85946 0.94865 0.87179 1.03661 1.17396 1.27125 0.23841 0.38319 0.51529 1.13248 0.85921 0.97163 0.85027 1.26382 1.10680 1.02456 0.39948 0.26756 0.37702 1.17433 0.81388 0.75685 0.36360 0.92764 0.91589 0.77113 -0.10881 -0.17693 0.20708 1.17437 0.81387 0.76126 0.36280 0.91649 0.93391 0.75236 -0.07831 -0.18457 0.19794 1.17435 0.81388 0.75294 0.56664 0.93167 0.95367 0.74737 0.15987 0.24786 0.22109 1.17426 0.81392 0.75742 0.39147 0.89858 0.94342 0.81544 -0.05480 -0.22822 0.23444 1.17435 0.81399 0.75288 0.52634 0.93027 0.93949 0.76657 0.09057 0.17838 0.25183 1.17436 0.81397 0.75450 0.54967 0.94548 0.94324 0.73959 0.06977 0.12906 0.22129 1.17414 0.81428 0.72446 0.72051 0.92592 0.90262 0.92837 0.21135 0.19040 0.22138 1.17414 0.81427 0.72469 0.72026 0.88934 0.93886 0.92854 0.15169 0.24362 0.22444 1.17454 0.81383 0.80814 0.17966 0.92892 0.81942 0.73864 0.14899 0.10531 0.17347 0.51552 0.20513 0.52099 0.23515 0.51597 0.20699 0.51473 0.24652 0.51267 0.25978 0.51261 0.25991 0.51192 0.25769 0.51195 0.25761 0.51506 0.25045 0.47704 0.13873 -2.2605 -1.4948 0.0002 2.7101 -55.5677 -63.5955 -66.4278 -6.9878 0.0059 0.0031 6.2959 -1.7318 -4.5641 -6.9878 0.0059 0.0031 46.1593 -9.8901 -0.0008 -9.4883 -29.6622 0.0249 7.2496 1.9699 0.0005 0.0023 -1601.0666 -597.9959 -80.7864 -95.2082 0.1151 12.3126 0.0099 -0.0025 -0.0052 -444.5695 -313.3524 -126.6517 -0.0004 0.0033 1.3333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320863 0.000000 4.875085 4.316838 0.000000 5.069880 5.146219 1.432216 0.000000 3.711951 2.906283 1.410892 2.449549 0.000000 2.407586 2.445504 2.467501 2.843899 1.419006 0.000000 4.190986 4.881241 2.458014 1.418198 2.806919 2.437530 0.000000 2.782680 3.711261 2.853999 2.467143 2.451145 1.416589 1.408402 0.000000 6.233560 5.268373 1.517863 2.564126 2.540972 3.855058 3.856040 4.371823 0.000000 6.547861 6.638555 2.561640 1.516178 3.845469 4.359981 2.544560 3.849659 2.979311 0.000000 1.407597 1.256620 3.802748 4.326538 2.491234 1.483422 3.814493 2.538147 5.029063 5.842716 0.000000 4.044804 2.562564 2.181340 3.450449 1.095750 2.163988 3.902380 3.432322 2.756748 4.738962 2.660366 0.000000 4.834076 5.843381 3.447780 2.171743 3.903177 3.430783 1.096271 2.169427 4.732976 2.733971 4.703177 4.998650 0.000000 2.420688 4.016632 3.947182 3.461067 3.439657 2.174221 2.185177 1.093236 5.464963 4.728945 2.760698 4.327888 2.515134 0.000000 6.292924 4.939298 2.175044 3.480884 2.635982 4.053651 4.632931 4.874881 1.102488 4.070784 4.968989 2.387259 5.601965 5.945033 0.000000 6.877897 5.990884 2.182698 2.888621 3.281371 4.511480 4.222701 4.890921 1.107129 2.943694 5.719449 3.531770 4.982832 5.965452 1.785924 0.000000 6.877931 5.990965 2.182702 2.888595 3.281407 4.511512 4.222692 4.890936 1.107128 2.943638 5.719496 3.531824 4.982812 5.965466 1.785926 1.775283 0.000000 7.116668 7.037220 2.883097 2.179931 4.209745 4.879229 3.285162 4.506922 2.939227 1.107136 6.332046 4.988872 3.510620 5.412137 4.002960 3.059778 2.492620 0.000000 7.116592 7.037228 2.883231 2.179927 4.209824 4.879207 3.285024 4.506810 2.939514 1.107139 6.332024 4.988998 3.510404 5.411982 4.003255 2.492957 3.060058 1.773860 0.000000 6.827651 7.258134 3.480667 2.175819 4.625202 4.863157 2.639701 4.046876 4.071569 1.102672 6.328540 5.606886 2.362870 4.734068 5.155154 4.007483 4.007347 1.786989 1.786984 0.000000 0.994661 2.372285 5.700784 6.011075 4.441710 3.256906 5.180082 3.772676 6.982650 7.503587 1.962179 4.579095 5.826106 3.386340 6.922613 7.646952 7.647001 8.047946 8.047872 7.813647 0.000000 2.3120577 0.6813723 0.5297784 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3544 LenP2D= 12614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.07D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.521612371128 -498.527851212756 -0.006238841628 -498.679071683124 -0.151220470368 -498.188104772774 0.490966910350 -498.737885485292 -0.549780712518 -498.780792689609 -0.042907204316 -498.781759304661 -0.000966615052 -498.781802972154 -0.000043667493 -498.781809747141 -0.000006774987 -498.781885608157 -0.000075861015 -498.781885536956 0.000000071201 -498.781885758480 -0.000000221524 -498.781885796430 -0.000000037950 -498.781885811774 -0.000000015344 -498.781885812056 -0.000000000281 -498.781885812065 -0.000000000009 -498.781885812079 -0.000000000015 -498.781885812 17 4.970849749222e+02 -2.322311989970e+03 7.473602684763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.89356513e-01 -5.88116431e-01 7.45888200e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009237831 -0.030695215 -0.000014905 0.016727627 0.031176514 -0.000049497 0.005106858 0.019210543 0.000005039 -0.014044750 -0.015725702 -0.000011921 -0.000450707 0.007031438 0.000001339 0.004307954 -0.005434984 -0.000051784 0.007700100 -0.005256717 -0.000012466 -0.004645425 -0.020083712 0.000005084 -0.001112437 0.006706915 0.000096235 -0.004901911 -0.004514877 0.000064751 -0.008953866 0.003455120 0.000115631 0.004154528 0.003590607 0.000000545 -0.003999350 -0.004568605 0.000003715 0.007887999 0.000613822 0.000003659 0.003143836 0.003641807 -0.000004052 -0.008187770 0.000883040 -0.003585957 -0.008122650 0.000875126 0.003493384 -0.006572016 0.004902776 0.003420957 -0.006591622 0.004920727 -0.003473284 -0.000084634 -0.004941796 -0.000002284 0.009400402 0.004213172 -0.000004188 0.031176514 0.008463714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.790760746027 -498.790830379569 -0.000069633541 -498.790829781788 0.000000597781 -498.790830714576 -0.000000932788 -498.790924628801 -0.000093914225 -498.790924660854 -0.000000032053 -498.790924774900 -0.000000114045 -498.790924820505 -0.000000045605 -498.790924847158 -0.000000026653 -498.790924847452 -0.000000000295 -498.790924847493 -0.000000000041 -498.790924847502 -0.000000000009 -498.790924847501 0.000000000002 -498.790924848 13 4.963310650637e+02 -2.301171615823e+03 7.372303749410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.805170 -18.759323 -10.032482 -9.927247 -9.924953 -9.922858 -9.913871 -9.911673 -9.911163 -9.901600 -9.898564 -1.009477 -0.928167 -0.792876 -0.724397 -0.700747 -0.649627 -0.628514 -0.579254 -0.544654 -0.521867 -0.464770 -0.434461 -0.418297 -0.400176 -0.397674 -0.389296 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2.745713 2.673744 2.924437 4.833528 5.193100 57.412416 57.408910 57.407143 57.406002 57.392949 57.401540 57.385548 57.396996 57.383678 105.853823 105.841322 4.963310650637D+02 PT544.500S 2017-04-17T02:01:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.430892 -0.252843 0.355344 0.349888 -0.569339 0.254071 -0.424661 -0.340933 -0.813418 -0.809869 0.109078 0.279358 0.243862 0.277041 0.238752 0.227543 0.227483 0.230384 0.230436 0.234484 0.384230 0.00000 -9.92286 -9.91387 -9.91167 -9.91116 -9.90160 -9.89856 -1.00948 -0.92817 -0.79288 -0.72440 -0.70075 -0.64963 -0.62851 -0.57925 -0.54465 -0.52187 -0.46477 -0.43446 -0.41830 -0.40018 -0.39767 -0.38930 -0.38921 -0.37247 -0.36156 -0.34992 -0.34696 -0.33544 -0.31403 -0.31179 -0.30096 -0.27053 -0.23031 -0.22914 -0.22366 -0.08495 -0.04113 0.00526 0.04305 0.07804 0.09446 0.10384 0.11115 0.12947 0.13597 0.13809 0.14229 0.15279 0.16282 0.16713 0.18824 0.19243 0.20073 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85938 0.95248 0.89323 1.01628 1.15707 1.27126 0.24154 0.39644 0.52281 1.13253 0.85916 0.97504 0.85843 1.25824 1.09110 1.02488 0.40601 0.26919 0.38281 1.17440 0.81393 0.75512 0.40823 0.91491 0.90016 0.76229 -0.10717 -0.17870 0.21151 1.17444 0.81393 0.75947 0.41224 0.90312 0.91760 0.74179 -0.08212 -0.18114 0.20423 1.17439 0.81391 0.75240 0.58418 0.92224 0.94540 0.74191 0.14581 0.23757 0.22901 1.17432 0.81399 0.75450 0.42924 0.88031 0.93210 0.80831 -0.07117 -0.22888 0.23957 1.17439 0.81404 0.75256 0.53900 0.91904 0.93123 0.76439 0.08375 0.16479 0.25666 1.17440 0.81401 0.75441 0.56518 0.93698 0.93307 0.73651 0.07745 0.12462 0.22361 1.17419 0.81430 0.72255 0.73651 0.91697 0.89413 0.92136 0.21619 0.19028 0.22281 1.17419 0.81430 0.72283 0.73549 0.87698 0.93464 0.92189 0.15339 0.24547 0.22585 1.17465 0.81385 0.80669 0.24167 0.90789 0.80648 0.72319 0.14093 0.09927 0.18133 0.51152 0.21489 0.51633 0.24804 0.51195 0.21443 0.51132 0.25103 0.50770 0.26554 0.50770 0.26554 0.50696 0.26295 0.50696 0.26294 0.51158 0.25634 0.47301 0.14531 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.442865 -0.257396 0.345324 0.336430 -0.546831 0.267730 -0.399841 -0.340237 -0.809300 -0.805036 0.104061 0.273589 0.235627 0.273626 0.237645 0.226757 0.226755 0.230094 0.230103 0.232083 0.381681 0.00000 -1.01266842e+00 -4.96676886e-01 -1.07925530e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5739 -1.2624 -0.0003 2.8669 -55.1768 -63.9453 -67.1806 -6.2117 0.0005 0.0002 6.9241 -1.8444 -5.0797 -6.2117 0.0005 0.0002 39.4159 -8.0186 -0.0085 -12.4508 -24.7870 -0.0030 6.8713 2.6473 -0.0043 -0.0026 -1644.3292 -617.3822 -82.3193 -84.5238 -0.0439 13.9677 -0.0150 -0.0531 -0.0211 -465.0355 -328.8854 -130.9553 -0.0126 -0.0214 1.6086 0 -498.7909248 3.519E-9 8.094E-5 5.147934,-1.3712859,-3.7766481,-4.6182743,0.0003655,0.0001134 C01 [X(C9H10O2)] -1.0126684 -0.4966769 -0.0001079 @ 0.000170705 -0.000084999 0.000001553 -0.000101198 -0.000171566 0.000002703 -0.000125846 -0.000125208 -0.000000490 0.000045755 0.000172975 -0.000000176 0.000131545 -0.000044018 0.000000398 0.000019561 0.000059878 0.000001512 -0.000131948 -0.000156821 0.000000024 0.000124757 0.000114947 0.000000949 -0.000093520 -0.000075759 -0.000000835 -0.000043725 0.000138516 -0.000000767 0.000065673 0.000310642 -0.000006469 -0.000045310 0.000028538 0.000000025 0.000055513 -0.000007547 0.000000085 -0.000064603 -0.000071645 -0.000000151 0.000004728 0.000061846 0.000000132 0.000038644 0.000023374 -0.000016495 0.000038746 0.000023613 0.000017057 0.000012025 -0.000048844 0.000018182 0.000012346 -0.000048344 -0.000017378 -0.000027759 -0.000057477 0.000000016 -0.000086088 -0.000042101 0.000000126 140.0951 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2198 CBGUSER 000012073 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18773.inp" -scrdir="/scratch/" chk=000012073-Freq.chk nprocshared=24 mem=100GB #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 000012073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 (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| 0.000306 0.000094 0.003876 0.001220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.636567e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.8192215972 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320863 0.000000 4.875086 4.316838 0.000000 5.069881 5.146219 1.432217 0.000000 3.711952 2.906283 1.410892 2.449549 0.000000 2.407586 2.445504 2.467501 2.843900 1.419006 0.000000 4.190986 4.881241 2.458014 1.418197 2.806919 2.437530 0.000000 2.782680 3.711261 2.854000 2.467143 2.451145 1.416589 1.408403 0.000000 6.233561 5.268373 1.517864 2.564127 2.540973 3.855058 3.856040 4.371823 0.000000 6.547862 6.638555 2.561640 1.516178 3.845469 4.359981 2.544560 3.849660 2.979311 0.000000 1.407598 1.256620 3.802747 4.326538 2.491233 1.483421 3.814493 2.538147 5.029062 5.842716 0.000000 4.044805 2.562564 2.181340 3.450448 1.095750 2.163988 3.902380 3.432322 2.756747 4.738962 2.660365 0.000000 4.834076 5.843382 3.447780 2.171743 3.903177 3.430784 1.096272 2.169427 4.732976 2.733972 4.703178 4.998651 0.000000 2.420688 4.016633 3.947182 3.461067 3.439657 2.174222 2.185177 1.093236 5.464964 4.728945 2.760699 4.327888 2.515134 0.000000 6.292925 4.939298 2.175044 3.480884 2.635982 4.053651 4.632931 4.874881 1.102488 4.070784 4.968989 2.387259 5.601966 5.945034 0.000000 6.877898 5.990885 2.182698 2.888622 3.281371 4.511481 4.222702 4.890922 1.107130 2.943694 5.719449 3.531771 4.982833 5.965453 1.785924 0.000000 6.877932 5.990966 2.182702 2.888596 3.281408 4.511513 4.222692 4.890936 1.107128 2.943638 5.719495 3.531824 4.982812 5.965467 1.785927 1.775283 0.000000 7.116668 7.037220 2.883096 2.179932 4.209745 4.879229 3.285162 4.506923 2.939227 1.107136 6.332046 4.988871 3.510621 5.412138 4.002960 3.059778 2.492620 0.000000 7.116593 7.037228 2.883232 2.179927 4.209824 4.879208 3.285024 4.506811 2.939515 1.107139 6.332024 4.988998 3.510404 5.411983 4.003255 2.492957 3.060058 1.773861 0.000000 6.827651 7.258133 3.480666 2.175818 4.625201 4.863156 2.639700 4.046876 4.071569 1.102671 6.328539 5.606885 2.362870 4.734067 5.155154 4.007483 4.007347 1.786990 1.786984 0.000000 0.994661 2.372285 5.700784 6.011075 4.441710 3.256906 5.180083 3.772675 6.982650 7.503587 1.962179 4.579095 5.826107 3.386340 6.922613 7.646953 7.647001 8.047946 8.047872 7.813647 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:10,9,7,8,5,4,3,6,11,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21OO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;s3;s3;s5;s4;s6s7;s3;s4;s1s2s6;s5;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3120573 0.6813722 0.5297783 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= 3741 NPrTT= 19176 LenC2= 3544 LenP2D= 12614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.07D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.541906244092 -498.523956871259 0.017949372833 -498.678994716418 -0.155037845159 -498.209520242159 0.469474474259 -498.753707972496 -0.544187730336 -498.789639330744 -0.035931358248 -498.790799537884 -0.001160207140 -498.790869613507 -0.000070075623 -498.790876591728 -0.000006978221 -498.790877943727 -0.000001352000 -498.790940150110 -0.000062206383 -498.790940174999 -0.000000024888 -498.790940248885 -0.000000073886 -498.790940309058 -0.000000060173 -498.790940326582 -0.000000017524 -498.790940326801 -0.000000000219 -498.790940326828 -0.000000000027 -498.790940326827 0.000000000000 -498.790940327 18 4.963309743477e+02 -2.301171406048e+03 7.372302697767e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37454258. IVT= 73408 IEndB= 73408 NGot= 13421772800 MDV= 13385442523 LenX= 13385442523 LenY= 13385425182 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 13421772456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 3.22D+02 1.02D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 9.48D+01 2.18D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.67D-01 1.13D-01. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 2.01D-04 2.14D-03. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 4.35D-08 3.32D-05. 6 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 4.99D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 1.39D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.490 -1.607 110.987 0.007 -0.004 50.974 273.148 -13.678 237.675 0.013 -0.011 78.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383.600S 2017-04-17T02:01:53.000+02:00 -18.80517 -18.75932 -10.03248 -9.92725 -9.92495 -9.92286 -9.91388 -9.91168 -9.91117 -9.90160 -9.89856 -1.00948 -0.92817 -0.79288 -0.72440 -0.70075 -0.64963 -0.62851 -0.57925 -0.54466 -0.52187 -0.46477 -0.43446 -0.41830 -0.40018 -0.39767 -0.38930 -0.38921 -0.37247 -0.36156 -0.34992 -0.34696 -0.33544 -0.31403 -0.31179 -0.30097 -0.27053 -0.23031 -0.22914 -0.22366 -0.08496 -0.04113 0.00526 0.04305 0.07803 0.09445 0.10384 0.11114 0.12947 0.13597 0.13809 0.14228 0.15278 0.16282 0.16713 0.18824 0.19243 0.20072 0.22010 0.23265 0.24398 0.25513 0.26898 0.27023 0.27685 0.29343 0.30834 0.32041 0.34210 0.35601 0.35936 0.36353 0.37075 0.38356 0.39230 0.40967 0.40968 0.42699 0.43110 0.43299 0.45505 0.47711 0.48425 0.49119 0.52428 0.54735 0.57624 0.59994 0.62691 0.64320 0.65857 0.67074 0.69698 0.74377 0.75472 0.79545 0.83121 0.84067 0.85891 0.86491 0.93069 0.95492 0.96972 0.99716 1.02581 1.03960 1.05304 1.08174 1.09925 1.12464 1.14331 1.19121 1.21208 1.25460 1.32066 1.35865 1.45032 1.58132 1.72506 22.27045 22.47414 22.55249 22.59951 22.62442 22.63848 22.67695 22.71424 22.79018 41.46429 41.54872 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 O O C C C C C C C C C H H H H H H H H H H -0.442864 -0.257399 0.345392 0.336373 -0.546843 0.267711 -0.399876 -0.340227 -0.809326 -0.805050 0.104073 0.273601 0.235624 0.273634 0.237653 0.226770 0.226768 0.230108 0.230117 0.232082 0.381679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.061185 -0.257399 0.345392 0.336373 -0.273242 0.267711 -0.164252 -0.066593 -0.118135 -0.112743 0.104073 0.00000 9.99732422e-01 -5.22390157e-01 1.07985866e-04 1.52490329e+02 -1.60689806e+00 1.10986707e+02 6.60769090e-03 -4.38745810e-03 5.09739845e+01 -14.5001 -9.8031 0.0001 0.0005 0.0005 4.0532 64.1903 96.9036 100.4358 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 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