Gaussian 09 GINC-KIMIK2030 CBGUSER 000092325 EM64L-G09RevD.01 20-Jun-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 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8483.inp" -scrdir="/scratch/" chk=000092325.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 000092325 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 14 15 15 15 5 6 8 14 8 13 15 6 7 16 8 17 9 10 11 18 12 19 13 20 13 21 22 23 24 25 26 27 1.4285 1.4333 1.3634 1.4311 1.2236 1.3608 1.427 1.4955 1.4902 1.0861 1.4674 1.0837 1.3947 1.395 1.3948 1.0869 1.3949 1.0869 1.395 1.0866 1.3949 1.0846 1.0943 1.0932 1.0942 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 1 1 6 6 7 1 1 5 5 8 5 5 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 4 4 11 2 2 2 22 22 23 4 4 4 25 25 26 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 16 7 16 16 8 17 8 17 17 9 10 10 3 6 6 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 115.4462 117.0762 116.5104 116.324 119.5409 117.1577 116.2124 113.1257 116.6914 119.709 119.3526 116.1919 119.9977 119.9989 120.0034 126.4166 109.5306 124.0527 119.9977 120.7062 119.2958 120.003 120.6259 119.3709 120.0053 119.6678 120.3269 119.9912 116.1632 123.8456 119.9973 120.0033 119.9994 110.2416 108.1268 110.2555 108.7263 110.7083 108.715 111.5509 111.5503 107.1653 112.2777 106.9683 106.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 13 13 13 7 7 16 16 1 1 6 6 16 16 1 1 5 5 17 17 5 5 10 10 5 5 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 14 13 13 15 15 15 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 6 22 23 24 11 12 25 26 27 8 17 8 17 9 10 9 10 9 10 2 3 2 3 2 3 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 4 12 4 12 4 11 4 11 0.0098 179.9775 -61.2748 179.9897 61.2599 179.9986 0.0147 63.2284 -63.2267 179.9977 154.8622 0.1841 5.3961 -149.282 -127.0984 52.9324 -59.7764 120.2544 89.9684 -90.0007 -160.3927 19.5759 -94.817 85.1516 60.6351 -119.3962 -179.9585 -0.169 0.0107 179.8001 179.968 0.1254 -0.0011 -179.8438 -0.0142 179.9526 -179.8066 0.1601 -0.0049 -179.9639 179.8398 -0.1193 -179.9757 0.0082 0.0577 -179.9584 179.9853 0.0013 -0.059 179.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5721 LenP2D= 19137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.12D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00222 0.01280 0.01348 0.01673 0.02113 0.02155 0.02157 0.02158 0.02162 0.02172 0.02185 0.02223 0.02230 0.02257 0.02450 0.02595 0.03770 0.04554 0.10057 0.10127 0.10330 0.10708 0.10752 0.12379 0.14112 0.15814 0.16000 0.16004 0.16014 0.16063 0.16067 0.16144 0.16188 0.16293 0.16515 0.17308 0.21011 0.21993 0.22769 0.23117 0.23902 0.24203 0.24640 0.25069 0.25327 0.25613 0.30335 0.32396 0.33057 0.33967 0.34212 0.34237 0.34286 0.34330 0.34409 0.34521 0.35180 0.35184 0.35226 0.35343 0.35599 0.35797 0.37289 0.40980 0.41566 0.42265 0.43233 0.46299 0.46516 0.46750 0.48158 0.51240 0.55379 0.93233 RFO step: Lambda=-7.18304809D-09. 1 2 0.00086490 0.00000030 0.00000018 0.00000002 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 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 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 2.85743 2.84807 2.63840 2.80505 2.36426 2.64850 2.76928 2.86279 2.81611 2.07658 2.83616 2.06997 2.68477 2.67462 2.65531 2.07257 2.66573 2.07105 2.67966 2.06736 2.68140 2.06739 2.08445 2.07589 2.08385 2.09247 2.09260 2.07810 2.01531 2.05335 2.05715 1.95976 2.13274 2.00666 2.03985 2.01850 2.00306 2.07539 2.08138 2.02422 2.08724 2.12345 2.07249 2.16349 1.91505 2.20447 2.10983 2.09055 2.08280 2.11289 2.07819 2.09145 2.09070 2.12158 2.07088 2.08504 2.08490 2.11321 2.01215 2.17572 2.09529 1.92335 1.82938 1.92012 1.94171 1.90608 1.94230 1.94264 1.94272 1.83424 1.91364 1.91459 1.91451 -0.00164 3.12059 -1.04603 -3.13676 1.05665 -3.13158 0.00139 1.06957 -1.07099 3.14091 2.61089 -0.04192 -0.04113 -2.69394 2.73354 -0.40969 -2.32691 0.81305 0.31642 -2.82681 2.37890 -0.78262 -2.70985 0.41181 -0.04143 3.08023 3.12386 -0.01695 -0.01615 3.12623 -3.12901 0.05125 0.01096 -3.09196 0.00785 -3.14069 -3.13452 0.00012 0.00242 -3.13055 3.10505 -0.02792 3.13925 0.00585 0.00441 -3.12899 3.13967 -0.01093 -0.01069 3.12190 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00096 -0.00107 -0.00098 -0.00109 -0.00098 -0.00110 -0.00014 -0.00014 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00015 0.00002 -0.00003 0.00011 0.00021 0.00000 0.00009 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00010 -0.00009 0.00004 0.00003 0.00005 0.00004 -0.00003 -0.00002 -0.00004 -0.00002 0.00012 -0.00005 -0.00001 0.00003 0.00000 0.00003 0.00001 -0.00009 0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 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 0.00001 0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00005 0.00001 0.00005 -0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00006 0.00006 0.00006 0.00007 -0.00004 0.00005 0.00003 0.00003 -0.00002 0.00012 -0.00008 0.00006 -0.00020 -0.00015 -0.00025 -0.00020 -0.00020 -0.00015 -0.00004 0.00003 0.00009 0.00016 -0.00003 0.00004 0.00003 0.00005 -0.00002 0.00000 -0.00007 -0.00007 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00007 0.00007 0.00006 0.00007 -0.00008 0.00003 -0.00006 0.00005 0.00005 -0.00007 0.00005 -0.00007 0.00016 -0.00006 -0.00004 0.00003 -0.00001 0.00004 0.00002 -0.00009 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00007 0.00002 0.00007 -0.00002 -0.00011 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00007 0.00006 0.00006 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00006 0.00011 -0.00010 0.00007 -0.00116 -0.00122 -0.00123 -0.00129 -0.00119 -0.00125 -0.00018 -0.00010 -0.00002 0.00006 -0.00015 -0.00008 -0.00006 -0.00009 0.00000 -0.00003 0.00004 0.00014 -0.00002 0.00007 -0.00002 -0.00005 0.00001 -0.00002 0.00007 0.00008 -0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00009 0.00002 -0.00009 0.00002 -0.00009 2.85759 2.84801 2.63836 2.80508 2.36425 2.64854 2.76930 2.86270 2.81611 2.07656 2.83619 2.06999 2.68479 2.67462 2.65531 2.07257 2.66571 2.07106 2.67966 2.06736 2.68138 2.06739 2.08445 2.07589 2.08384 2.09246 2.09259 2.07810 2.01533 2.05332 2.05713 1.95978 2.13271 2.00669 2.03986 2.01857 2.00308 2.07545 2.08136 2.02411 2.08721 2.12347 2.07250 2.16350 1.91505 2.20445 2.10982 2.09053 2.08284 2.11289 2.07816 2.09148 2.09068 2.12163 2.07086 2.08502 2.08492 2.11321 2.01213 2.17570 2.09532 1.92334 1.82939 1.92011 1.94172 1.90608 1.94231 1.94263 1.94272 1.83423 1.91366 1.91459 1.91451 -0.00166 3.12065 -1.04596 -3.13669 1.05672 -3.13153 0.00133 1.06959 -1.07099 3.14092 2.61083 -0.04181 -0.04122 -2.69386 2.73238 -0.41091 -2.32814 0.81176 0.31523 -2.82806 2.37872 -0.78272 -2.70987 0.41187 -0.04159 3.08015 3.12379 -0.01704 -0.01615 3.12620 -3.12897 0.05139 0.01094 -3.09189 0.00784 -3.14074 -3.13451 0.00010 0.00249 -3.13048 3.10502 -0.02795 3.13921 0.00591 0.00440 -3.12890 3.13969 -0.01102 -0.01067 3.12181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002490 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.745174e-08 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 14 15 15 15 5 6 8 14 8 13 15 6 7 16 8 17 9 10 11 18 12 19 13 20 13 21 22 23 24 25 26 27 1.5121 1.5071 1.3962 1.4844 1.2511 1.4015 1.4654 1.5149 1.4902 1.0989 1.5008 1.0954 1.4207 1.4153 1.4051 1.0968 1.4106 1.096 1.418 1.094 1.4189 1.094 1.103 1.0985 1.1027 1.1073 1.1074 1.0997 -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 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 8 13 1 1 6 6 7 1 1 5 5 8 5 5 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 4 4 11 2 2 2 22 22 23 4 4 4 25 25 26 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 7 16 7 16 16 8 17 8 17 17 9 10 10 3 6 6 11 18 18 12 19 19 13 20 20 13 21 21 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 115.4686 117.6483 117.8659 112.2858 122.1967 114.973 116.8748 115.6516 114.7669 118.9108 119.2542 115.9793 119.5901 121.6647 118.7452 123.9586 109.7241 126.3069 120.8844 119.7796 119.3359 121.0598 119.0718 119.8315 119.7882 121.5578 118.6529 119.4641 119.4562 121.0779 115.2877 124.6594 120.0511 110.1998 104.816 110.015 111.2516 109.2101 111.2858 111.3052 111.3099 105.0942 109.6435 109.698 109.6935 -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 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 14 14 8 8 8 15 15 13 13 13 7 7 16 16 1 1 6 6 16 16 1 1 5 5 17 17 5 5 10 10 5 5 9 9 7 7 18 18 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 14 13 13 15 15 15 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 6 22 23 24 11 12 25 26 27 8 17 8 17 9 10 9 10 9 10 2 3 2 3 2 3 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 4 12 4 12 4 11 4 -0.0942 178.7966 -59.933 -179.7229 60.5417 -179.4262 0.0799 61.2818 -61.3634 179.9607 149.5931 -2.4017 -2.3564 -154.3512 156.6201 -23.4737 -133.3221 46.5841 18.1296 -161.9642 136.3009 -44.8408 -155.2631 23.5952 -2.374 176.4843 178.9837 -0.9714 -0.9252 179.1197 -179.2789 2.9367 0.6281 -177.1563 0.4498 -179.9485 -179.5949 0.0068 0.1386 -179.3675 177.9063 -1.5998 179.8659 0.3353 0.2527 -179.2779 179.8897 -0.6262 -0.6124 -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 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.572229 0.000000 2.760640 2.310157 0.000000 6.407532 8.106091 8.816386 0.000000 1.428478 3.273819 3.296395 5.640810 0.000000 1.433300 2.313020 2.379358 6.509828 1.495524 0.000000 2.482296 4.365792 4.726979 4.150564 1.490246 2.579752 0.000000 2.420711 1.363431 1.223578 7.878818 2.562267 1.467437 3.878710 0.000000 3.596866 4.467258 5.438389 3.658369 2.498907 3.181971 1.394750 4.382521 0.000000 3.035501 5.651827 5.641515 3.658369 2.499104 3.645859 1.394962 4.978925 2.416002 0.000000 4.771363 5.808164 6.803691 2.386619 3.780543 4.497980 2.415799 5.754441 1.394807 2.789658 0.000000 4.363896 6.761915 6.967240 2.386661 3.780847 4.837386 2.416132 6.220802 2.789924 1.394905 2.416102 0.000000 5.081288 6.827797 7.468209 1.360838 4.279972 5.183617 2.789726 6.546763 2.416073 2.415956 1.394959 1.394924 0.000000 4.757317 1.431133 2.722159 9.489660 4.556493 3.640439 5.734316 2.363017 5.835313 7.002107 7.166963 8.145330 8.216677 0.000000 7.020905 9.167714 9.608020 1.427043 6.417553 7.373453 4.965571 8.781021 4.793398 4.103314 3.671028 2.708650 2.378280 10.564678 0.000000 2.143867 3.327796 3.319182 6.197337 1.086103 2.213369 2.197792 2.737927 3.085734 3.086129 4.348136 4.348623 4.858130 4.408316 6.956789 0.000000 2.150407 2.671874 3.140524 6.231185 2.236060 1.083725 2.783842 2.175242 3.050251 3.839515 4.224981 4.825878 4.984286 4.032823 7.161320 3.123871 0.000000 3.856299 3.770593 5.151739 4.530796 2.718271 3.041314 2.162171 3.991605 1.086929 3.405720 2.147223 3.876789 3.396275 5.078206 5.763764 3.185832 2.852750 0.000000 2.866373 5.965883 5.526129 4.531676 2.717113 3.858712 2.161532 5.087265 3.405175 1.086947 3.876556 2.148133 3.396732 7.245548 4.719697 3.185256 4.222577 4.311105 0.000000 5.676639 6.210995 7.487946 2.634986 4.648381 5.206239 3.398242 6.364572 2.150924 3.876227 1.086582 3.402977 2.158069 7.510069 4.052643 5.170563 4.820337 2.464492 4.963134 0.000000 5.010927 7.711883 7.705561 2.693849 4.609755 5.686669 3.371578 7.064855 3.872793 2.111014 3.423227 1.084625 2.192612 9.083694 2.408785 5.130620 5.710328 4.959699 2.406397 4.334182 0.000000 4.894655 2.080663 2.723552 9.831165 4.661332 4.001982 5.944527 2.663353 6.193058 7.143423 7.553824 8.350902 8.529536 1.094255 10.846543 4.273926 4.625203 5.518959 7.284029 7.970696 9.244047 0.000000 5.599094 2.053460 3.792736 9.718758 5.209794 4.365392 6.224144 3.272474 6.092875 7.561959 7.344925 8.602949 8.508367 1.093187 10.883812 5.050793 4.611866 5.201135 7.926527 7.537159 9.594649 1.777791 0.000000 5.055059 2.080809 2.723627 10.135679 5.137433 4.002376 6.354115 2.663438 6.522808 7.567096 7.848867 8.736179 8.859583 1.094222 11.178692 5.119946 4.283128 5.807712 7.743639 8.210811 9.642601 1.800420 1.777640 0.000000 7.056350 9.317275 9.647167 2.093896 6.402416 7.525218 5.013507 8.883918 5.013890 4.032298 4.033190 2.717919 2.718561 10.680375 1.095291 6.798109 7.469041 6.017730 4.514280 4.530535 2.227689 10.853351 11.033941 11.344989 0.000000 6.788305 9.201508 9.456542 2.093843 6.402287 7.248353 5.013207 8.696341 5.013652 4.031983 4.033132 2.717669 2.718511 10.620802 1.095232 7.053933 6.984628 6.018488 4.514973 4.530850 2.227953 10.936852 11.016241 11.143486 1.818989 0.000000 8.077670 10.091129 10.636155 2.039008 7.448076 8.366646 5.977555 9.771868 5.664901 5.182921 4.425174 3.788586 3.273046 11.484654 1.094910 7.982473 8.095246 6.566972 5.814501 4.584033 3.486345 11.797841 11.745937 12.108509 1.760248 1.760263 0.000000 2.0267911 0.2273916 0.2084391 -9.96602 -9.96591 -9.96498 -9.95331 -9.95122 -9.90958 -9.90880 -9.90695 -9.90395 -9.90309 -1.04322 -1.02065 -0.99695 -0.95653 -0.79208 -0.70957 -0.70563 -0.69013 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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 -18.81819 -18.79609 -18.78171 -18.76647 -10.03126 -9.96602 -9.96591 -9.96498 -9.95331 -9.95122 -9.90958 -9.90880 -9.90695 -9.90395 -9.90309 -1.04322 -1.02065 -0.99695 -0.95653 -0.79208 -0.70957 -0.70563 -0.69013 -0.65540 -0.62617 -0.59355 -0.56277 -0.53325 -0.52213 -0.50028 -0.49062 -0.46494 -0.44107 -0.43500 -0.42997 -0.42437 -0.41417 -0.40571 -0.38884 -0.38693 -0.37479 -0.36678 -0.36057 -0.34567 -0.33590 -0.32530 -0.31156 -0.28833 -0.28047 -0.27368 -0.26916 -0.23651 -0.23602 -0.22560 -0.19771 -0.05155 -0.04060 -0.02890 0.03785 0.05093 0.05454 0.07599 0.09073 0.09181 0.09930 0.10515 0.11826 0.13946 0.14515 0.15341 0.15622 0.16576 0.17139 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4.301131 3.725445 2.891465 2.453150 10.784580 0.000000 2.180409 4.023741 2.685034 6.273085 1.098877 2.215441 2.215582 2.723430 2.722760 3.479957 4.119805 4.663356 4.916196 5.041196 7.304058 0.000000 2.203299 2.474356 3.372578 6.450204 2.262018 1.095383 2.860972 2.211930 4.070528 3.006658 5.060590 4.253722 5.135754 3.957618 7.010342 3.153247 0.000000 4.164231 5.827146 4.915716 4.546201 2.723174 4.026223 2.183829 4.795114 1.096756 3.436591 2.165021 3.923380 3.433380 6.882319 5.854530 2.485158 4.511000 0.000000 2.625147 5.079107 5.333757 4.663408 2.748344 2.979177 2.170653 4.471999 3.431520 1.095952 3.918343 2.174658 3.438042 6.551596 4.963652 3.800674 2.646859 4.339838 0.000000 5.974899 7.807102 7.298117 2.559776 4.700819 5.910862 3.457810 6.958459 2.186380 3.916686 1.094000 3.439096 2.166868 8.990436 4.022253 4.828887 6.036675 2.515132 5.012016 0.000000 5.011289 7.245100 7.570265 2.789098 4.704911 5.236932 3.444336 6.722043 3.920512 2.169012 3.455512 1.094017 2.193829 8.718871 2.588310 5.611903 4.786415 5.017198 2.493958 4.348957 0.000000 5.271251 2.133255 2.731455 10.081988 5.106128 4.095285 6.290857 2.726225 6.914444 7.110544 8.153370 8.329127 8.792072 1.103043 10.947601 4.969462 4.432831 6.623416 6.990469 8.791736 9.052061 0.000000 5.627262 2.060103 3.814220 10.496152 5.771853 4.428230 6.855842 3.315159 7.708229 7.354401 8.850623 8.550108 9.230785 1.098514 11.154511 5.951077 4.389674 7.652246 7.016642 9.609771 9.089349 1.817096 0.000000 4.954336 2.130688 2.736152 10.662935 5.310867 4.107659 6.643119 2.727662 7.537914 7.286743 8.825827 8.618088 9.309845 1.102724 11.398956 5.289854 4.464981 7.380679 6.920085 9.599233 9.228893 1.798095 1.817203 0.000000 7.075618 9.502940 9.608148 2.133716 6.611706 7.415972 5.197160 8.881733 5.122327 4.227157 4.092834 2.878384 2.777712 10.957184 1.107285 7.330957 7.077350 6.121050 4.751533 4.515457 2.380225 11.191749 11.365357 11.481713 0.000000 7.201652 8.981349 9.444496 2.133827 6.607337 7.176691 5.197629 8.583198 5.128955 4.226710 4.098989 2.878547 2.778392 10.403628 1.107354 7.402278 6.645827 6.131541 4.764118 4.526011 2.386956 10.619211 10.674209 11.065951 1.810166 0.000000 8.320210 10.371440 10.544111 2.048444 7.605007 8.428180 6.122318 9.821115 5.714036 5.366770 4.429871 3.963361 3.327960 11.774651 1.099683 8.238914 8.056493 6.594539 6.059654 4.485326 3.682227 11.893193 12.135745 12.417169 1.804505 1.804512 0.000000 1.8033098 0.2083460 0.2047891 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5669 LenP2D= 18865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.029469743351 -725.987463429732 0.042006313619 -726.177369599464 -0.189906169732 -726.160464605623 0.016904993842 -726.251769292054 -0.091304686431 -726.269271960882 -0.017502668828 -726.269710689482 -0.000438728600 -726.269872116958 -0.000161427475 -726.269879093149 -0.000006976192 -726.269856191825 0.000022901324 -726.269856025988 0.000000165837 -726.269856396574 -0.000000370587 -726.269856411314 -0.000000014739 -726.269856420687 -0.000000009374 -726.269856421270 -0.000000000582 -726.269856421267 0.000000000002 -726.269856421269 -0.000000000002 -726.269856421 17 7.241017019163e+02 -3.577001755520e+03 1.187393689174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95755426e-01 8.76941321e-01 -3.23333124e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000273244 -0.060245034 0.016951217 0.013538461 0.017676436 0.002673956 -0.032720064 -0.022479743 -0.007193356 0.015842768 0.030642694 0.005999388 0.019533880 0.029153568 -0.013697259 0.001818256 0.017505252 0.005863412 -0.016487451 -0.005676520 -0.004001362 0.015022606 0.005669163 0.005359869 0.002991771 0.008416576 0.000715473 0.000134585 -0.004728706 -0.002026465 -0.001096686 0.017715293 0.001938976 -0.008627161 -0.020279118 -0.004099052 -0.002822109 -0.012927031 -0.002079400 -0.021964411 0.011094680 -0.005163244 0.020264710 -0.001139270 0.001930965 -0.005021926 -0.003778392 -0.009395243 0.004814237 0.004791972 0.006591666 -0.004764630 0.003615280 0.000357738 -0.003249606 -0.004915277 0.000083568 0.004315407 0.004381489 0.001201660 0.006802444 -0.000589741 0.000782992 -0.004444482 -0.004782810 -0.003646663 0.003930860 0.005107720 0.000546303 -0.005963509 -0.004316873 0.001934185 -0.001968174 -0.007310045 -0.005214240 -0.002787888 -0.008443994 0.002475800 0.002634867 0.005842434 0.001109116 0.060245034 0.012442855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.298293000167 -726.298330637497 -0.000037637330 -726.298330147966 0.000000489531 -726.298330850475 -0.000000702509 -726.298330902162 -0.000000051686 -726.298330917121 -0.000000014959 -726.298330917707 -0.000000000586 -726.298330917749 -0.000000000043 -726.298330917759 -0.000000000010 -726.298330918 9 7.229374813207e+02 -3.531560794100e+03 1.165483040257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.818848 -18.799314 -18.788445 -18.769918 -10.037521 -9.972660 -9.972366 -9.970237 -9.957336 -9.956571 -9.920536 -9.916662 -9.914928 -9.914613 -9.910312 -1.018708 -0.976594 -0.975011 -0.939564 -0.785794 -0.705941 -0.693108 -0.687945 -0.651214 -0.626926 -0.591211 -0.561504 -0.530130 -0.510976 -0.491652 -0.480529 -0.448088 -0.437598 -0.431286 -0.418669 -0.417600 -0.407418 -0.398763 -0.387129 -0.379189 -0.377461 -0.366168 -0.353455 -0.346683 -0.332556 -0.319487 -0.315092 -0.305661 -0.285525 -0.270011 -0.267253 -0.245525 -0.235969 -0.225046 -0.196504 -0.074961 -0.047121 -0.039546 0.032390 0.037976 0.047266 0.068866 0.084299 0.087147 0.093849 0.101578 0.113444 0.117063 0.138533 0.145464 0.152583 0.154829 0.163105 0.166408 0.175106 0.179838 0.188458 0.191615 0.198189 0.215538 0.222067 0.225854 0.237992 0.246504 0.258499 0.269947 0.284007 0.284493 0.291338 0.299906 0.305372 0.312684 0.322661 0.331561 0.341083 0.344596 0.357580 0.362111 0.365085 0.379251 0.389006 0.393713 0.403316 0.406067 0.416361 0.423200 0.435273 0.448840 0.459771 0.476928 0.491307 0.498534 0.518944 0.521236 0.560250 0.586908 0.617082 0.640764 0.649101 0.661313 0.671377 0.698698 0.720207 0.727269 0.744974 0.767806 0.779371 0.789122 0.821860 0.831082 0.839331 0.854574 0.881914 0.911392 0.928153 0.939980 0.963678 0.977884 0.991430 1.014052 1.037091 1.040892 1.041882 1.057081 1.071944 1.091429 1.109550 1.122200 1.158816 1.172406 1.274249 1.295247 1.355500 1.392631 1.465344 1.617688 1.655636 1.714877 1.776360 22.262304 22.385361 22.494749 22.504340 22.507454 22.567409 22.581282 22.613639 22.672658 22.713463 22.774933 41.483185 41.492414 41.537231 41.550714 29.116044 29.116476 29.117937 29.117053 15.956708 15.955303 15.957204 15.956095 15.958458 15.958316 15.954475 15.954978 15.954727 15.954297 15.954480 2.470803 2.336423 2.540220 2.832275 1.547833 1.727904 1.731048 1.601883 1.693955 1.838775 1.693048 1.487372 1.648304 1.748891 1.213056 1.578803 1.654160 1.413497 1.375724 1.170218 1.864499 1.417869 1.383818 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2.591699 2.700517 2.812278 2.859296 2.837812 2.955280 5.063615 5.170342 5.387958 5.373655 57.412350 57.408696 57.396123 57.401612 57.395726 57.407455 57.401723 57.386679 57.387598 57.398288 57.382099 105.849564 105.847424 105.840979 105.841700 7.229374813207D+02 PT2608.700S 2017-06-20T03:18:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.225879 -0.231190 -0.193181 -0.235570 -0.242887 -0.187123 0.445420 0.195460 -0.396912 -0.428320 -0.358103 -0.362773 0.345417 -0.518074 -0.565877 0.249575 0.268166 0.254507 0.254267 0.254059 0.253559 0.241945 0.238123 0.244296 0.224157 0.225462 0.251478 0.00000 -9.97266 -9.97237 -9.97024 -9.95734 -9.95657 -9.92054 -9.91666 -9.91493 -9.91461 -9.91031 -1.01871 -0.97659 -0.97501 -0.93956 -0.78579 -0.70594 -0.69311 -0.68794 -0.65121 -0.62693 -0.59121 -0.56150 -0.53013 -0.51098 -0.49165 -0.48053 -0.44809 -0.43760 -0.43129 -0.41867 -0.41760 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13278 0.85887 0.98135 0.97225 1.19929 0.94451 1.15102 0.40055 0.28839 0.34721 1.13243 0.85925 0.95480 0.89123 1.04986 1.21650 1.14175 0.25291 0.43556 0.33388 1.13255 0.85914 0.97960 0.85126 1.22376 1.04675 1.10147 0.38547 0.37920 0.26656 1.13233 0.85936 0.94573 0.90093 1.01767 1.21195 1.19932 0.22463 0.39781 0.37329 1.17442 0.81388 0.75864 0.63735 0.90225 0.73835 0.92638 0.06152 0.11466 0.14326 1.17437 0.81395 0.75953 0.59945 0.89215 0.76830 0.92512 0.08161 0.07672 0.13406 1.17433 0.81402 0.75383 0.39342 0.88501 0.87367 0.85535 -0.15437 -0.07603 -0.01665 1.17463 0.81397 0.80809 0.22483 0.88164 0.75601 0.80731 0.05157 0.15854 0.04911 1.17439 0.81405 0.75211 0.55163 0.91282 0.85517 0.84176 0.10785 0.16386 0.21380 1.17437 0.81399 0.74929 0.58716 0.91389 0.87127 0.82785 0.07006 0.17554 0.18087 1.17434 0.81411 0.74905 0.55097 0.91729 0.86914 0.84171 0.07689 0.18777 0.17285 1.17431 0.81411 0.74560 0.53317 0.91403 0.86581 0.85787 0.04990 0.17384 0.22596 1.17449 0.81403 0.77788 0.31655 0.76132 0.89165 0.87095 -0.02060 0.03368 0.05726 1.17437 0.81433 0.75215 0.67458 0.70834 0.93574 0.98511 0.07615 0.18144 0.20120 1.17435 0.81432 0.74843 0.68795 0.89751 0.88467 0.85299 0.18821 0.15579 0.13371 0.51136 0.22555 0.51091 0.22386 0.51507 0.24778 0.51264 0.23139 0.51125 0.23569 0.51533 0.24269 0.50947 0.24744 0.51269 0.25041 0.50922 0.24345 0.51153 0.26503 0.51166 0.26613 0.51283 0.24014 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.276219 -0.268187 -0.225739 -0.263025 -0.270707 -0.225259 0.497423 0.274289 -0.387449 -0.364300 -0.354130 -0.354602 0.322791 -0.503424 -0.537927 0.263098 0.265230 0.237145 0.255968 0.253056 0.241985 0.243091 0.236893 0.247332 0.223434 0.222208 0.247027 0.00000 5.64962143e-01 4.67492970e-01 1.28131819e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4360 1.1882 3.2568 3.7524 -67.7700 -88.3943 -88.1059 -12.0490 -3.3225 -5.4764 13.6534 -6.9709 -6.6825 -12.0490 -3.3225 -5.4764 -26.2760 -8.0350 63.3942 -6.2031 -6.5759 110.2596 12.4817 1.4718 22.1922 -12.7239 -4708.6609 -413.6983 -515.7608 -194.8816 -22.8170 55.5441 12.2065 9.6482 21.3371 -1005.4427 -1077.6618 -145.4582 24.9549 -9.9125 29.5232 0 -726.2983309 6.373E-9 1.048E-5 10.1509656,-5.1826948,-4.9682708,-8.9581003,-2.4701757,-4.0716022 C01 [X(C11H12O4)] 0.5649621 0.467493 1.2813182 @ -0.000005484 -0.000021237 0.000016182 0.000012900 -0.000008094 -0.000016362 0.000003478 -0.000007961 0.000005044 0.000019311 0.000007334 -0.000007745 -0.000024288 0.000021121 0.000002247 0.000024030 -0.000009854 -0.000039634 0.000009546 -0.000012775 0.000008686 -0.000015344 0.000017477 0.000030451 0.000003512 0.000003281 -0.000005945 0.000005290 0.000004098 0.000007411 -0.000002714 0.000001741 -0.000007686 0.000010147 0.000003237 -0.000001616 -0.000033289 -0.000006895 0.000003730 -0.000008681 0.000005428 0.000002988 -0.000003369 -0.000003520 0.000002997 0.000002911 -0.000000774 0.000004281 -0.000000873 0.000002234 0.000005648 -0.000003463 -0.000005838 -0.000002582 -0.000004695 0.000001919 0.000000032 0.000002402 -0.000004751 -0.000003489 0.000000646 0.000002026 -0.000001903 0.000000816 -0.000001371 0.000001115 0.000000886 0.000002611 0.000001700 0.000001473 -0.000000232 0.000005065 0.000000902 0.000002965 -0.000002591 0.000002549 0.000005022 -0.000003780 0.000001398 0.000002808 -0.000004243 196.11529999999993 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092325 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29304.inp" -scrdir="/scratch/" chk=000092325-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092325 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000028 0.035718 0.008993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.598265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.8419612532 174 408 174 55 55 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 27 27 27 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611473 0.000000 3.048831 2.337967 0.000000 6.610381 8.672138 8.644258 0.000000 1.512087 3.737067 3.028099 5.726207 0.000000 1.507136 2.369851 2.457925 6.675965 1.514924 0.000000 2.571696 4.854206 4.470756 4.237227 1.490224 2.630886 0.000000 2.546043 1.396183 1.251112 8.011550 2.597279 1.500830 3.922047 0.000000 3.840095 5.800287 5.204310 3.681514 2.515971 3.786386 1.420719 4.848449 0.000000 2.987867 5.386356 5.433384 3.759842 2.537399 3.196226 1.415346 4.671484 2.440431 0.000000 5.004273 6.982783 6.583041 2.381790 3.813174 4.983030 2.458102 6.142539 1.405131 2.822932 0.000000 4.384931 6.648285 6.773150 2.497909 3.833058 4.554635 2.460341 6.009892 2.826663 1.410642 2.457503 0.000000 5.225842 7.352729 7.265006 1.401526 4.328886 5.296440 2.838900 6.638436 2.442313 2.443844 1.418017 1.418933 0.000000 4.871606 1.484369 2.750026 10.038730 4.987344 3.746236 6.192439 2.436197 7.017912 6.833743 8.244296 8.094729 8.726013 0.000000 7.263309 9.362040 9.557642 1.465442 6.611085 7.391759 5.144280 8.808726 4.893965 4.301131 3.725445 2.891465 2.453150 10.784580 0.000000 2.180408 4.023741 2.685034 6.273085 1.098876 2.215441 2.215582 2.723429 2.722760 3.479957 4.119805 4.663356 4.916196 5.041197 7.304058 0.000000 2.203299 2.474356 3.372578 6.450204 2.262018 1.095382 2.860972 2.211929 4.070528 3.006658 5.060590 4.253722 5.135754 3.957618 7.010341 3.153246 0.000000 4.164230 5.827146 4.915716 4.546201 2.723173 4.026222 2.183828 4.795113 1.096756 3.436591 2.165021 3.923380 3.433380 6.882319 5.854530 2.485157 4.511000 0.000000 2.625147 5.079107 5.333758 4.663408 2.748344 2.979177 2.170654 4.471999 3.431519 1.095951 3.918343 2.174658 3.438042 6.551596 4.963651 3.800674 2.646859 4.339838 0.000000 5.974899 7.807102 7.298118 2.559776 4.700819 5.910862 3.457810 6.958459 2.186380 3.916687 1.094000 3.439097 2.166869 8.990437 4.022253 4.828887 6.036675 2.515132 5.012016 0.000000 5.011290 7.245101 7.570266 2.789098 4.704911 5.236932 3.444336 6.722043 3.920511 2.169012 3.455512 1.094017 2.193829 8.718871 2.588309 5.611903 4.786415 5.017198 2.493958 4.348957 0.000000 5.271251 2.133255 2.731455 10.081988 5.106128 4.095285 6.290857 2.726226 6.914445 7.110545 8.153371 8.329128 8.792073 1.103043 10.947601 4.969463 4.432831 6.623416 6.990470 8.791737 9.052062 0.000000 5.627262 2.060103 3.814220 10.496152 5.771853 4.428230 6.855842 3.315160 7.708229 7.354401 8.850623 8.550108 9.230784 1.098513 11.154511 5.951077 4.389674 7.652246 7.016643 9.609771 9.089349 1.817096 0.000000 4.954336 2.130687 2.736151 10.662934 5.310866 4.107659 6.643118 2.727662 7.537914 7.286742 8.825827 8.618088 9.309844 1.102724 11.398955 5.289853 4.464981 7.380678 6.920085 9.599233 9.228893 1.798095 1.817204 0.000000 7.075618 9.502940 9.608148 2.133716 6.611706 7.415971 5.197160 8.881732 5.122327 4.227157 4.092834 2.878384 2.777712 10.957184 1.107285 7.330957 7.077350 6.121051 4.751533 4.515457 2.380224 11.191749 11.365357 11.481713 0.000000 7.201653 8.981350 9.444497 2.133827 6.607337 7.176691 5.197629 8.583198 5.128955 4.226710 4.098990 2.878547 2.778392 10.403629 1.107354 7.402278 6.645828 6.131541 4.764118 4.526012 2.386956 10.619212 10.674210 11.065951 1.810166 0.000000 8.320209 10.371439 10.544111 2.048444 7.605007 8.428180 6.122317 9.821114 5.714035 5.366770 4.429871 3.963361 3.327960 11.774650 1.099683 8.238914 8.056493 6.594539 6.059654 4.485326 3.682226 11.893193 12.135744 12.417168 1.804505 1.804511 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,9,10,11,12,7,13,5,6,8,3,4,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s7;s7;s9;s10;s4s11s12;s2;s4;s5;s6;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8033100 0.2083460 0.2047891 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= 6555 NPrTT= 33762 LenC2= 5669 LenP2D= 18865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.94D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.071595905421 -725.995912379190 0.075683526231 -726.197519748243 -0.201607369053 -726.179070051912 0.018449696331 -726.271264772185 -0.092194720274 -726.297627198544 -0.026362426358 -726.298092948058 -0.000465749514 -726.298332292181 -0.000239344124 -726.298344369882 -0.000012077701 -726.298351483447 -0.000007113565 -726.298350809704 0.000000673743 -726.298351764080 -0.000000954376 -726.298351757066 0.000000007014 -726.298351771723 -0.000000014658 -726.298351772771 -0.000000001048 -726.298351772799 -0.000000000028 -726.298351772821 -0.000000000023 -726.298351772812 0.000000000010 -726.298351773 18 7.229373659264e+02 -3.531560448031e+03 1.165482769079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595634. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.73D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.15D+02 3.31D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 4.99D-01 7.34D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 1.96D-04 1.68D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.15D-08 1.47D-05. 8 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.30D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 9.48D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.115 4.427 116.434 4.402 -7.446 86.646 327.292 9.989 242.146 25.749 -22.686 159.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.600S 2017-06-20T03:22:41.000+02:00 -18.81885 -18.79932 -18.78845 -18.76992 -10.03753 -9.97267 -9.97238 -9.97024 -9.95734 -9.95657 -9.92054 -9.91666 -9.91493 -9.91462 -9.91032 -1.01871 -0.97660 -0.97501 -0.93957 -0.78579 -0.70594 -0.69311 -0.68795 -0.65121 -0.62693 -0.59121 -0.56151 -0.53013 -0.51098 -0.49165 -0.48053 -0.44809 -0.43760 -0.43129 -0.41867 -0.41760 -0.40742 -0.39876 -0.38713 -0.37919 -0.37746 -0.36617 -0.35346 -0.34669 -0.33256 -0.31949 -0.31510 -0.30566 -0.28553 -0.27001 -0.26726 -0.24553 -0.23597 -0.22505 -0.19651 -0.07497 -0.04713 -0.03955 0.03238 0.03798 0.04726 0.06886 0.08429 0.08714 0.09384 0.10157 0.11344 0.11707 0.13853 0.14546 0.15258 0.15483 0.16310 0.16641 0.17510 0.17983 0.18845 0.19161 0.19819 0.21554 0.22206 0.22583 0.23799 0.24649 0.25848 0.26992 0.28399 0.28449 0.29134 0.29990 0.30536 0.31269 0.32266 0.33156 0.34108 0.34459 0.35755 0.36209 0.36508 0.37923 0.38900 0.39371 0.40331 0.40605 0.41637 0.42317 0.43528 0.44880 0.45974 0.47692 0.49130 0.49853 0.51894 0.52121 0.56024 0.58693 0.61708 0.64077 0.64916 0.66131 0.67139 0.69870 0.72019 0.72724 0.74496 0.76781 0.77936 0.78912 0.82187 0.83107 0.83933 0.85457 0.88191 0.91138 0.92813 0.93997 0.96369 0.97788 0.99140 1.01404 1.03710 1.04090 1.04192 1.05706 1.07193 1.09141 1.10953 1.12219 1.15880 1.17240 1.27424 1.29523 1.35548 1.39260 1.46535 1.61769 1.65564 1.71488 1.77633 22.26230 22.38536 22.49474 22.50434 22.50746 22.56741 22.58128 22.61363 22.67265 22.71346 22.77493 41.48318 41.49241 41.53722 41.55071 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 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.276212 -0.268170 -0.225719 -0.262979 -0.270724 -0.225309 0.497409 0.274235 -0.387432 -0.364296 -0.354156 -0.354384 0.322529 -0.503409 -0.537834 0.263100 0.265246 0.237156 0.255987 0.253057 0.241969 0.243098 0.236890 0.247336 0.223415 0.222186 0.247013 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 O O O O C C C C C C C C C C C -0.276212 -0.268170 -0.225719 -0.262979 -0.007625 0.039937 0.497409 0.274235 -0.150276 -0.108309 -0.101099 -0.112415 0.322529 0.223915 0.154779 0.00000 -5.41324725e-01 -9.72903429e-01 -9.69472690e-01 2.12115420e+02 4.42711330e+00 1.16433886e+02 4.40175086e+00 -7.44622399e+00 8.66462260e+01 -0.0012 -0.0011 -0.0001 1.7850 4.4662 9.1667 29.9952 37.2617 58.7823 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 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 29.8919 37.2595 58.7803 74.9151 92.5852 105.4242 149.0604 164.6022 185.3493 226.4734 244.7817 267.1226 305.5918 317.9538 383.2899 413.7185 428.9088 477.7841 527.5210 537.2871 623.7513 649.6528 688.1711 723.4886 742.7079 757.2582 811.6852 818.6900 832.6403 833.7834 876.3022 943.2556 962.3085 962.7079 986.6237 1002.6097 1056.9647 1090.4035 1112.1227 1112.5853 1113.9541 1136.4400 1149.0804 1156.3132 1174.8047 1183.9517 1229.2245 1242.2868 1299.6065 1315.0653 1369.6478 1401.7050 1422.9328 1428.4419 1437.3415 1452.6009 1462.6007 1467.2274 1472.5730 1508.0507 1583.3125 1625.9708 1644.6167 2961.1015 3006.7271 3049.9522 3097.4308 3109.1982 3127.1401 3128.7409 3136.1444 3138.8079 3154.1563 3165.0175 3170.3602 4.2495 4.6021 5.4483 3.0340 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6.3184 6.4762 6.4604 6.4871 1.1489 2.2053 0.5665 1.1481 0.2571 7.0218 4.1481 2.7594 2.5339 2.8101 4.1807 8.9593 6.7912 9.2022 2.0643 0.3133 2.2020 0.3682 33.8998 30.1167 0.9434 6.8628 13.8627 5.2930 13.5846 14.9922 37.6684 9.4312 42.2554 20.3122 1.5305 2.0380 1.4695 40.6195 40.5466 4.3634 4.4084 4.2558 12.4268 0.1941 5.8093 376.9844 36.9815 3.9326 23.5789 34.7065 120.5663 71.5429 15.1328 20.5976 111.0552 38.5608 20.7973 50.9415 5.3522 15.5874 11.4977 14.1151 41.8429 82.0477 13.6517 90.7923 163.4932 66.8905 33.2599 47.4892 5.2245 24.2168 26.4734 11.0558 8.1778 3.5851 15.0893 12.5386 5.2378 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.08 0.03 -0.05 0.08 -0.12 0.03 -0.06 0.17 0.04 -0.02 -0.09 0.00 -0.03 0.07 0.00 -0.02 0.02 0.00 -0.02 0.04 0.00 -0.01 0.04 0.07 -0.08 -0.13 -0.05 0.06 0.17 0.08 -0.08 -0.17 -0.04 0.06 0.14 0.02 -0.01 -0.04 -0.06 0.13 -0.15 -0.02 0.06 0.05 0.01 -0.03 0.11 -0.01 0.00 -0.03 0.11 -0.14 -0.24 -0.09 0.12 0.30 0.13 -0.14 -0.31 -0.09 0.12 0.24 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