Gaussian 09 GINC-KIMIK2033 CBGUSER 000225838 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18201.inp" -scrdir="/scratch/" chk=000225838.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225838 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 11 14 12 14 7 28 5 7 8 15 6 16 17 9 10 18 19 20 21 22 11 23 13 24 12 13 25 26 27 1.388 1.467 1.3913 1.4643 1.4354 0.9764 1.5436 1.5425 1.5297 1.1185 1.5038 1.1109 1.1088 1.4215 1.3969 1.1045 1.1054 1.1005 1.094 1.0954 1.3751 1.0855 1.4142 1.0896 1.4269 1.3758 1.086 1.0978 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 11 12 7 5 5 5 7 7 8 4 4 4 6 6 16 5 5 9 3 3 3 4 4 18 4 4 4 20 20 21 6 6 11 6 6 13 1 1 9 2 2 11 10 10 12 1 1 1 2 2 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 28 7 8 15 8 15 15 6 16 17 16 17 17 9 10 10 4 18 19 18 19 19 20 21 22 21 22 22 11 23 23 13 24 24 9 12 12 11 13 13 12 25 25 2 26 27 26 27 27 106.068 105.9584 110.4976 110.2923 110.7099 108.7091 110.3178 108.2571 108.4844 112.1939 109.2251 109.8614 109.6787 111.0123 104.5824 118.8987 119.943 121.1583 110.8185 108.9651 102.6007 111.9499 112.4958 109.5778 110.2263 111.9286 112.175 107.7832 106.7155 107.7707 116.2399 121.7576 122.0021 122.305 119.6427 118.0522 127.8147 109.8844 122.3008 109.9447 128.1786 121.8767 116.1193 121.5791 122.3016 108.1445 107.7945 107.7922 107.9533 107.9534 116.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 14 14 11 11 11 14 14 12 12 12 28 28 28 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 9 9 6 6 23 23 6 6 24 24 1 1 9 9 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 14 14 14 12 12 14 14 14 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 9 12 2 26 27 11 13 1 26 27 4 18 19 6 16 17 6 16 17 6 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 13 24 13 24 1 12 1 12 12 25 12 25 2 13 2 13 10 25 10 25 -179.977 -0.0439 0.0682 -116.4095 116.5449 0.0403 -179.9121 -0.0667 116.3081 -116.4388 -61.6463 61.9629 178.0594 -68.8587 169.3085 55.1365 168.7586 46.9258 -67.2461 49.6875 -72.1452 173.6828 173.8646 51.987 -71.9255 -63.5225 174.6 50.6874 55.0421 -66.8354 169.252 171.8009 -68.2518 53.0385 49.4331 169.3804 -69.3292 -68.9924 50.9549 172.2452 104.0502 -75.9966 -134.3764 45.5768 -19.3013 160.6519 179.9694 0.1868 0.0168 -179.7658 179.9784 -0.1571 -0.0695 179.795 179.9924 0.0669 -0.2256 179.8489 0.0346 179.9453 -179.832 0.0788 0.0024 179.9584 179.9398 -0.1042 179.9967 0.0866 0.0494 -179.8607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5817 LenP2D= 19790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00233 0.00270 0.00364 0.00976 0.01151 0.01467 0.01806 0.01947 0.02020 0.02026 0.02042 0.02129 0.02195 0.02242 0.03583 0.03898 0.04714 0.04810 0.05222 0.05500 0.05521 0.05631 0.05942 0.07321 0.09539 0.09939 0.11532 0.11724 0.11832 0.13054 0.13980 0.14542 0.15991 0.15999 0.16009 0.16015 0.16114 0.16604 0.16691 0.17115 0.21425 0.22171 0.22286 0.22820 0.23547 0.24647 0.25001 0.25763 0.28249 0.29008 0.29670 0.31710 0.32307 0.32486 0.32735 0.33091 0.33237 0.33549 0.33693 0.33923 0.33934 0.34257 0.34481 0.34885 0.35307 0.35398 0.35480 0.37643 0.39214 0.40578 0.43932 0.44679 0.45097 0.47002 0.48408 0.51292 0.54128 RFO step: Lambda=-5.35203198D-08. 1 2 3 0.00186660 0.00000145 0.00000000 0.00000089 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.68042 2.81225 2.68205 2.81168 2.78656 1.87212 2.95062 2.91941 2.91787 2.10188 2.88088 2.09362 2.09420 2.69725 2.68345 2.09640 2.08798 2.08647 2.08987 2.09247 2.63924 2.06731 2.68681 2.07177 2.66363 2.63946 2.06542 2.08607 2.08580 1.84274 1.84081 1.89334 1.93372 1.93688 1.87700 1.93552 1.88083 1.89768 1.99707 1.87650 1.89333 1.91301 1.92133 1.85697 2.10365 2.09444 2.08507 1.96618 1.92963 1.81730 1.92836 1.92214 1.89627 1.92821 1.94410 1.93026 1.89633 1.88089 1.88216 2.05451 2.11630 2.11237 2.13513 2.07752 2.07048 2.22266 1.92820 2.13232 1.93059 2.23213 2.12046 2.03887 2.12571 2.11858 1.88241 1.90175 1.90173 1.90243 1.90272 1.97082 3.13381 -0.00516 0.00737 -2.05540 2.07048 0.00379 -3.13241 -0.00686 2.05548 -2.06932 -1.14574 1.02136 3.05504 -1.17223 2.98181 0.98024 2.95275 0.82360 -1.17797 0.87918 -1.24997 3.03165 3.03910 0.87129 -1.22370 -1.08510 3.03028 0.93529 0.99003 -1.17778 3.01042 3.03963 -1.13419 0.95867 0.88245 2.99181 -1.19851 -1.18249 0.92687 3.01974 1.88020 -1.25458 -2.29392 0.85449 -0.25713 2.89128 -3.13121 0.01429 0.00361 -3.13408 3.13130 -0.02158 -0.00356 3.12675 -3.13981 -0.00113 -0.00212 3.13657 0.00082 3.13533 -3.12953 0.00498 0.00089 3.13749 -3.13823 -0.00163 3.13743 0.00289 0.00176 -3.13278 0.00002 0.00002 0.00004 -0.00001 -0.00008 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 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 -0.00017 -0.00002 -0.00016 0.00000 -0.00019 0.00001 -0.00013 0.00012 0.00000 -0.00002 0.00006 0.00002 0.00002 0.00011 -0.00014 0.00007 0.00000 0.00004 0.00005 0.00004 -0.00008 0.00003 0.00012 0.00001 0.00017 -0.00009 0.00003 0.00003 0.00001 0.00010 0.00009 -0.00005 -0.00008 0.00010 0.00010 -0.00002 -0.00007 -0.00003 0.00011 0.00007 0.00004 -0.00006 -0.00016 -0.00001 -0.00011 0.00012 -0.00001 0.00007 0.00020 0.00004 -0.00012 -0.00014 -0.00004 -0.00004 0.00008 0.00001 -0.00006 0.00003 -0.00002 0.00005 -0.00014 0.00009 -0.00003 0.00012 -0.00010 0.00009 -0.00004 -0.00005 -0.00005 0.00007 -0.00003 0.00005 -0.00012 0.00007 -0.00010 0.00007 0.00007 0.00005 0.00005 -0.00014 -0.00012 -0.00018 0.00030 0.00026 0.00034 0.00020 0.00011 -0.00030 -0.00025 -0.00036 -0.00049 -0.00045 -0.00039 0.00004 -0.00002 -0.00006 0.00005 0.00000 -0.00005 -0.00003 -0.00009 -0.00013 0.00047 0.00025 0.00047 0.00053 0.00030 0.00052 0.00044 0.00022 0.00043 -0.00046 -0.00051 -0.00048 -0.00041 -0.00046 -0.00043 -0.00030 -0.00034 -0.00031 0.00113 0.00104 0.00126 0.00117 0.00112 0.00103 -0.00012 -0.00013 -0.00003 -0.00003 0.00012 0.00005 0.00003 -0.00004 -0.00006 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00006 0.00006 -0.00001 0.00007 -0.00007 0.00001 0.00008 0.00008 -0.00001 -0.00001 0.00011 0.00002 0.00014 -0.00002 -0.00007 0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00009 0.00001 -0.00001 0.00005 -0.00001 -0.00012 -0.00011 0.00003 -0.00001 -0.00005 0.00006 -0.00003 0.00007 -0.00005 0.00003 -0.00004 0.00004 -0.00006 -0.00004 0.00008 -0.00008 0.00010 -0.00002 -0.00003 -0.00001 0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00006 -0.00005 0.00007 0.00009 -0.00001 0.00002 -0.00005 0.00003 0.00000 0.00010 -0.00009 -0.00005 0.00005 0.00000 0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00005 0.00013 -0.00001 -0.00001 0.00001 0.00001 -0.00011 -0.00055 -0.00073 0.00116 0.00108 0.00123 0.00073 0.00057 -0.00116 -0.00110 -0.00122 0.00027 0.00017 0.00023 -0.00089 -0.00080 -0.00089 -0.00082 -0.00073 -0.00082 -0.00077 -0.00068 -0.00077 0.00066 0.00073 0.00072 0.00057 0.00065 0.00063 0.00054 0.00061 0.00060 0.00006 0.00008 0.00000 0.00012 0.00014 0.00006 0.00008 0.00010 0.00002 0.00149 0.00133 0.00140 0.00125 0.00144 0.00128 -0.00016 -0.00019 -0.00001 -0.00003 0.00012 0.00014 -0.00003 -0.00002 -0.00016 0.00003 -0.00013 0.00006 0.00004 0.00006 0.00003 0.00005 0.00000 0.00014 -0.00017 -0.00002 0.00016 0.00014 -0.00002 -0.00004 -0.00006 0.00000 -0.00002 -0.00003 -0.00026 0.00005 -0.00016 0.00015 -0.00002 0.00001 0.00006 0.00001 0.00001 0.00010 -0.00010 0.00005 0.00003 0.00001 0.00004 0.00004 -0.00008 0.00003 0.00010 0.00001 0.00008 -0.00008 0.00002 0.00007 0.00000 -0.00002 -0.00002 -0.00002 -0.00009 0.00005 0.00017 -0.00005 0.00000 -0.00008 0.00014 0.00003 0.00008 -0.00012 -0.00020 0.00007 -0.00019 0.00022 -0.00003 0.00004 0.00019 0.00009 -0.00017 -0.00012 -0.00001 -0.00008 0.00003 -0.00004 0.00001 0.00012 -0.00003 0.00007 -0.00019 0.00012 -0.00003 0.00022 -0.00019 0.00005 0.00001 -0.00005 -0.00002 0.00002 0.00000 0.00004 -0.00016 0.00012 0.00003 0.00005 0.00005 0.00006 0.00006 -0.00024 -0.00067 -0.00091 0.00146 0.00134 0.00157 0.00093 0.00069 -0.00146 -0.00135 -0.00158 -0.00023 -0.00028 -0.00016 -0.00086 -0.00082 -0.00095 -0.00077 -0.00073 -0.00087 -0.00081 -0.00077 -0.00091 0.00113 0.00098 0.00118 0.00110 0.00095 0.00115 0.00098 0.00083 0.00103 -0.00041 -0.00043 -0.00048 -0.00030 -0.00032 -0.00037 -0.00022 -0.00024 -0.00029 0.00262 0.00237 0.00266 0.00242 0.00256 0.00231 -0.00028 -0.00031 -0.00003 -0.00007 0.00024 0.00019 0.00000 -0.00006 -0.00022 0.00004 -0.00019 0.00007 0.00003 0.00006 0.00008 0.00011 -0.00001 0.00021 -0.00023 -0.00001 0.00024 0.00021 -0.00003 -0.00005 2.68036 2.81225 2.68204 2.81166 2.78629 1.87217 2.95046 2.91956 2.91785 2.10189 2.88094 2.09363 2.09421 2.69734 2.68335 2.09644 2.08800 2.08648 2.08991 2.09251 2.63916 2.06734 2.68691 2.07178 2.66370 2.63938 2.06544 2.08614 2.08581 1.84272 1.84079 1.89331 1.93364 1.93693 1.87717 1.93548 1.88082 1.89760 1.99721 1.87653 1.89341 1.91289 1.92113 1.85704 2.10346 2.09466 2.08504 1.96622 1.92982 1.81738 1.92819 1.92202 1.89626 1.92813 1.94413 1.93022 1.89634 1.88101 1.88213 2.05458 2.11612 2.11248 2.13510 2.07774 2.07028 2.22270 1.92821 2.13227 1.93057 2.23214 2.12046 2.03891 2.12555 2.11870 1.88245 1.90181 1.90178 1.90249 1.90278 1.97058 3.13313 -0.00607 0.00883 -2.05405 2.07205 0.00472 -3.13172 -0.00832 2.05413 -2.07090 -1.14597 1.02109 3.05489 -1.17308 2.98099 0.97929 2.95198 0.82287 -1.17884 0.87837 -1.25074 3.03074 3.04023 0.87227 -1.22251 -1.08400 3.03123 0.93645 0.99101 -1.17695 3.01146 3.03922 -1.13462 0.95820 0.88215 2.99150 -1.19887 -1.18271 0.92663 3.01945 1.88281 -1.25222 -2.29125 0.85690 -0.25457 2.89359 -3.13149 0.01398 0.00357 -3.13415 3.13154 -0.02139 -0.00356 3.12670 -3.14003 -0.00109 -0.00230 3.13664 0.00086 3.13539 -3.12944 0.00509 0.00088 3.13770 -3.13847 -0.00164 3.13767 0.00311 0.00174 -3.13283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006518 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624734e-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 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 11 14 12 14 7 28 5 7 8 15 6 16 17 9 10 18 19 20 21 22 11 23 13 24 12 13 25 26 27 1.4184 1.4882 1.4193 1.4879 1.4746 0.9907 1.5614 1.5449 1.5441 1.1123 1.5245 1.1079 1.1082 1.4273 1.42 1.1094 1.1049 1.1041 1.1059 1.1073 1.3966 1.094 1.4218 1.0963 1.4095 1.3967 1.093 1.1039 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 11 12 7 5 5 5 7 7 8 4 4 4 6 6 16 5 5 9 3 3 3 4 4 18 4 4 4 20 20 21 6 6 11 6 6 13 1 1 9 2 2 11 10 10 12 1 1 1 2 2 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 14 28 7 8 15 8 15 15 6 16 17 16 17 17 9 10 10 4 18 19 18 19 19 20 21 22 21 22 22 11 23 23 13 24 24 9 12 12 11 13 13 12 25 25 2 26 27 26 27 27 105.581 105.4706 108.4802 110.7942 110.9751 107.5442 110.8974 107.7634 108.7291 114.4238 107.5153 108.4799 109.6073 110.0839 106.3967 120.5305 120.0027 119.4656 112.6539 110.5599 104.1233 110.4868 110.1307 108.6483 110.4784 111.3889 110.5959 108.6515 107.767 107.84 117.7146 121.2553 121.0297 122.3341 119.0333 118.6296 127.349 110.4777 122.1732 110.6146 127.8914 121.4933 116.8188 121.7943 121.3856 107.8544 108.9624 108.9611 109.0011 109.018 112.9197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 14 14 11 11 11 14 14 12 12 12 28 28 28 7 7 7 8 8 8 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 7 7 7 15 15 15 4 4 16 16 17 17 5 5 10 10 5 5 9 9 6 6 23 23 6 6 24 24 1 1 9 9 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 11 11 14 14 14 12 12 14 14 14 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 9 12 2 26 27 11 13 1 26 27 4 18 19 6 16 17 6 16 17 6 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 23 11 23 13 24 13 24 1 12 1 12 12 25 12 25 2 13 2 13 10 25 10 179.5539 -0.2955 0.4224 -117.7655 118.6297 0.217 -179.4739 -0.3928 117.7702 -118.5636 -65.6462 58.5199 175.0411 -67.1636 170.8453 56.1636 169.1801 47.189 -67.4926 50.3733 -71.6178 173.7006 174.1275 49.9211 -70.1126 -62.1717 173.622 53.5882 56.7247 -67.4817 172.4845 174.1577 -64.9845 54.9278 50.5606 171.4184 -68.6693 -67.7519 53.1059 173.0182 107.7273 -71.8823 -131.4318 48.9586 -14.7323 165.6581 -179.4051 0.8187 0.2066 -179.5696 179.4101 -1.2364 -0.2037 179.1497 -179.8979 -0.0646 -0.1213 179.712 0.0472 179.6414 -179.3087 0.2854 0.051 179.765 -179.8076 -0.0936 179.7617 0.1658 0.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373593 0.000000 6.623200 7.362008 0.000000 5.838272 6.398367 2.452225 0.000000 4.994137 5.644245 3.802180 1.543612 0.000000 3.711192 4.141443 4.342856 2.529385 1.503786 0.000000 5.523044 6.434165 1.435384 1.542492 2.532495 3.095684 0.000000 7.259728 7.874552 2.969466 1.529701 2.528396 3.864005 2.521481 0.000000 2.481553 3.612767 4.782222 3.485552 2.519515 1.421464 3.479764 4.837730 0.000000 4.124190 3.708927 4.993673 3.228328 2.511939 1.396927 3.997458 4.518164 2.454947 0.000000 1.388028 2.307860 5.712836 4.632422 3.754829 2.374869 4.560013 6.067244 1.375129 2.752489 0.000000 2.304323 1.391331 6.231139 5.055493 4.270499 2.766938 5.227235 6.509930 2.454384 2.367632 1.426889 0.000000 3.607195 2.488948 5.946204 4.515457 3.830258 2.462279 5.028402 5.882177 2.888248 1.414177 2.449920 1.375767 0.000000 1.466970 1.464268 7.593257 6.826017 6.025981 4.596327 6.606499 8.301265 3.631069 4.586051 2.281615 2.280381 3.631663 0.000000 6.011227 6.163636 2.658939 1.118547 2.177510 2.693607 2.170592 2.162428 3.824762 2.887889 4.738153 4.852220 4.097358 6.796076 0.000000 5.726058 6.129372 4.618129 2.178566 1.110905 2.149556 3.485797 2.664939 3.322938 2.723639 4.441411 4.751757 4.092889 6.653646 2.585727 0.000000 5.035011 6.101771 4.102398 2.185218 1.108805 2.164851 2.735716 2.835232 2.624497 3.413767 3.981863 4.793572 4.610047 6.242492 3.098479 1.756078 0.000000 4.563427 5.509072 2.076265 2.207492 2.742707 2.734483 1.104549 3.495204 2.800573 3.613245 3.691485 4.397434 4.401411 5.607807 2.576509 3.807236 2.985608 0.000000 5.832456 7.075069 1.993615 2.214936 2.911278 3.672488 1.105394 2.734493 3.823431 4.786608 5.010031 5.892631 5.835435 7.062884 3.109047 3.843060 2.677174 1.805597 0.000000 7.923022 8.525057 2.561211 2.171453 3.483531 4.687915 2.682864 1.100529 5.594525 5.274446 6.773909 7.198007 6.574067 8.945220 2.556507 3.725003 3.784661 3.741680 2.893540 0.000000 7.783101 8.161665 3.897943 2.187887 2.863530 4.171019 3.482552 1.094028 5.334541 4.578484 6.507689 6.778696 5.971777 8.732507 2.460964 2.564110 3.329698 4.357458 3.795652 1.772995 0.000000 7.412496 8.300117 3.487174 2.191993 2.747307 4.205810 2.868739 1.095417 4.984990 5.089497 6.310841 6.941529 6.456924 8.577424 3.093013 2.885373 2.613199 3.845912 2.650304 1.761981 1.768720 0.000000 2.806928 4.463828 4.746986 3.660112 2.747845 2.196156 3.391465 4.852753 1.085496 3.444102 2.156708 3.447046 3.973736 4.180156 4.261931 3.636832 2.411830 2.801472 3.414591 5.584074 5.486701 4.782389 0.000000 5.212683 4.619779 5.099713 3.189033 2.709922 2.155045 4.264785 4.243448 3.437456 1.089590 3.842013 3.352384 2.153223 5.615124 2.626483 2.580603 3.752679 4.118916 5.111875 4.974932 4.072366 4.944504 4.340800 0.000000 4.464691 2.821576 6.659220 5.269762 4.699668 3.447394 5.876561 6.563194 3.974223 2.188095 3.446351 2.160761 1.085987 4.188707 4.678020 4.814052 5.562442 5.292902 6.756675 7.208589 6.528992 7.231039 5.059713 2.495554 0.000000 2.083629 2.083327 8.542867 7.607652 6.649834 5.247654 7.474568 9.036550 4.266591 5.238092 2.982164 2.982203 4.268821 1.097809 7.629332 7.181079 6.787850 6.518117 7.863213 9.753924 9.418666 9.244643 4.741027 6.246058 4.752749 0.000000 2.083591 2.083321 7.688231 7.259866 6.651020 5.248822 6.852279 8.766561 4.267319 5.239874 2.983121 2.983153 4.270471 1.097798 7.185126 7.374641 6.882481 5.787359 7.325484 9.304147 9.272397 9.082559 4.742643 6.248933 4.755113 1.871303 0.000000 6.688469 7.118728 0.976383 2.659073 4.040381 4.383949 1.998791 3.321669 4.947373 4.765630 5.724121 6.026294 5.623385 7.499452 2.439172 4.784674 4.563902 2.364967 2.836602 2.903600 4.067106 4.061198 5.113701 4.782692 6.213161 8.490404 7.553925 0.000000 1.5084305 0.3318526 0.3102934 -9.96703 -9.93243 -9.91224 -9.91137 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4.767868 2.722786 1.104114 5.738445 5.336132 6.938818 7.332659 6.655876 9.155818 2.566519 3.723744 3.810414 3.780926 2.947935 0.000000 7.902601 8.293660 3.987943 2.202887 2.863194 4.213509 3.510661 1.105912 5.401131 4.643580 6.604948 6.880013 6.051896 8.874763 2.485653 2.525629 3.309163 4.367640 3.799410 1.795306 0.000000 7.525017 8.422982 3.523209 2.193880 2.770537 4.252817 2.870975 1.107286 5.060688 5.156706 6.409319 7.033361 6.530435 8.709669 3.098201 2.907143 2.612407 3.836789 2.625340 1.786415 1.788697 0.000000 2.827459 4.497912 5.006307 3.797711 2.795085 2.203258 3.603289 4.980863 1.093971 3.459789 2.173136 3.448057 3.976726 4.218627 4.388158 3.651953 2.436477 3.010562 3.559492 5.760582 5.558674 4.866377 0.000000 5.275728 4.681753 5.114585 3.198749 2.738492 2.174740 4.234704 4.289788 3.448192 1.096332 3.871622 3.394249 2.171913 5.692099 2.603041 2.638708 3.790009 4.037239 5.063217 4.993143 4.128400 5.005216 4.363637 0.000000 4.498845 2.843789 6.728735 5.333649 4.753243 3.483343 5.899329 6.652175 3.975821 2.203089 3.443886 2.176136 1.092972 4.230146 4.736553 4.886674 5.615317 5.267629 6.746158 7.283329 6.622889 7.315326 5.069629 2.523182 0.000000 2.121535 2.121772 8.829885 7.802682 6.783410 5.356459 7.701442 9.228002 4.345335 5.333991 3.041230 3.040625 4.347516 1.103901 7.825551 7.298335 6.914441 6.737865 8.031739 9.977621 9.567467 9.400491 4.802824 6.347471 4.816255 0.000000 2.121413 2.121882 8.010020 7.485846 6.792604 5.368002 7.097860 8.995132 4.354891 5.346410 3.047338 3.046409 4.357463 1.103760 7.435795 7.502856 6.991118 6.028231 7.502024 9.576470 9.476328 9.255610 4.813346 6.364484 4.828202 1.840083 0.000000 6.943082 7.303793 0.990685 2.737223 4.120874 4.498063 2.020386 3.420989 5.139925 4.824923 5.927627 6.175761 5.699297 7.746488 2.528789 4.847908 4.621237 2.384745 2.876330 3.008033 4.203192 4.134493 5.350469 4.785595 6.262631 8.752134 7.860544 0.000000 1.4989977 0.3143337 0.2980532 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5795 LenP2D= 19633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.104764969915 -652.156547497569 -0.051782527654 -652.332829131128 -0.176281633559 -652.344006671086 -0.011177539958 -652.362744568667 -0.018737897581 -652.363933404365 -0.001188835698 -652.363984059741 -0.000050655376 -652.363990338974 -0.000006279233 -652.364116693033 -0.000126354058 -652.364116521207 0.000000171826 -652.364116913131 -0.000000391924 -652.364116947123 -0.000000033991 -652.364116951439 -0.000000004317 -652.364116951581 -0.000000000142 -652.364116951583 -0.000000000002 -652.364116951593 -0.000000000010 -652.364116952 16 6.498514012318e+02 -3.286357907854e+03 1.102534813116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47279880e-01 -4.59381189e-01 -5.67540045e-02 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 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 1 1 0.002724224 0.014541470 0.009244649 0.012741759 -0.005756345 -0.009461057 -0.020739452 0.014093240 -0.010841476 -0.000765485 0.001788022 0.004628272 -0.003275556 -0.008727391 0.005656035 -0.004978792 0.004747602 0.012140934 0.004304637 -0.001823068 0.002762276 -0.007436111 0.001742387 -0.006055083 -0.004309026 -0.003558728 -0.000302580 0.000952560 -0.007478134 -0.006516342 0.005648311 -0.013906593 -0.012898141 -0.009160675 0.011365972 0.011952792 -0.003151416 -0.006798071 -0.004297349 0.005671155 0.003607393 0.000286531 0.000702629 0.002726403 0.003706284 -0.001023602 0.000769396 -0.002660113 -0.000503850 0.002314456 -0.002120331 0.004738093 -0.001322422 0.004440425 0.003837255 -0.004080890 0.004113655 -0.002155909 0.000942647 -0.002311352 0.000302520 -0.007839583 0.000392350 0.000710055 0.002659679 0.007334910 -0.002002364 0.003129815 0.003544234 -0.003377345 -0.003324019 -0.000138212 0.002543353 -0.002702017 -0.002820885 0.006604643 0.004365652 -0.000608948 0.007088691 0.003581507 0.000474376 0.004309697 -0.005058381 -0.009645855 0.020739452 0.006360057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.371490304313 -652.371525729323 -0.000035425010 -652.371524913272 0.000000816051 -652.371526154846 -0.000001241574 -652.371526162771 -0.000000007924 -652.371526165385 -0.000000002614 -652.371526165597 -0.000000000212 -652.371526165616 -0.000000000019 -652.371526165627 -0.000000000011 -652.371526166 9 6.492302769560e+02 -3.260208800303e+03 1.089855606366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.812635 -18.812103 -18.753574 -10.019745 -9.971840 -9.970555 -9.935445 -9.920374 -9.918060 -9.915100 -9.909605 -9.907518 -9.903799 -9.879750 -1.029333 -0.946327 -0.918647 -0.791833 -0.737013 -0.695329 -0.689526 -0.636040 -0.608853 -0.600510 -0.567117 -0.551293 -0.516090 -0.470065 -0.465231 -0.462705 -0.447600 -0.437858 -0.417173 -0.403296 -0.391588 -0.385187 -0.370119 -0.358430 -0.352340 -0.346094 -0.333679 -0.318867 -0.317079 -0.314913 -0.310518 -0.297570 -0.290729 -0.274328 -0.262817 -0.225008 -0.211044 -0.183348 -0.041235 -0.031863 0.024066 0.042927 0.048737 0.064826 0.089775 0.092995 0.098280 0.105114 0.112709 0.126097 0.130478 0.135394 0.141531 0.147166 0.153998 0.163635 0.176173 0.177191 0.186893 0.189166 0.202201 0.207618 0.212352 0.216837 0.231359 0.233922 0.243086 0.246159 0.270933 0.276645 0.284178 0.286810 0.301795 0.314124 0.318137 0.336720 0.345366 0.348647 0.352578 0.370047 0.373811 0.383553 0.390080 0.395351 0.400384 0.406061 0.413229 0.421393 0.434458 0.438504 0.461419 0.467997 0.500705 0.505126 0.517360 0.528212 0.578381 0.584325 0.612354 0.629705 0.644555 0.656954 0.686613 0.712788 0.751069 0.764928 0.782112 0.800261 0.811747 0.823107 0.832203 0.847560 0.871313 0.894269 0.930106 0.933592 0.955110 0.977281 0.988256 1.013128 1.026719 1.040275 1.062090 1.071042 1.077421 1.114243 1.127417 1.142694 1.151756 1.183427 1.194763 1.200033 1.248427 1.305120 1.349195 1.393217 1.439958 1.660445 1.740879 1.751715 22.291133 22.452432 22.486670 22.531446 22.563280 22.606503 22.632470 22.668297 22.675552 22.700180 22.774512 41.492555 41.527853 41.541375 29.116444 29.116474 29.119075 15.959744 15.953892 15.953998 15.959577 15.956188 15.955092 15.954220 15.955321 15.958865 15.956675 15.956886 2.307780 2.815513 2.541460 1.546937 1.465876 1.666002 1.675890 1.626452 1.496096 1.767501 1.588796 1.704034 1.398520 1.679584 1.410007 1.187001 1.448371 1.489691 1.216189 1.246325 1.450687 1.325535 1.312867 1.436099 1.201545 1.394518 1.306304 2.519325 1.946394 1.440082 1.487950 1.510203 1.218524 1.569501 1.790251 1.511939 2.124083 1.918854 1.521750 1.665944 2.134912 1.461661 2.361949 1.926638 1.475732 1.521406 1.270571 1.324508 1.201601 1.373937 1.536382 1.139245 1.407070 1.236024 1.209588 1.391024 1.663037 1.381708 1.899850 1.303774 1.169833 1.233901 1.749311 1.631687 1.691490 1.063640 1.603926 1.447009 1.549285 1.563570 1.447917 1.481844 1.324586 1.485887 1.472014 1.631795 1.617685 1.720870 1.538357 1.785101 2.163141 2.099728 1.682281 1.966484 2.212449 1.746805 1.818962 1.836201 2.269862 1.987025 2.094528 2.149124 1.836922 2.175581 1.812549 2.021494 2.065059 2.346227 3.403062 2.062625 2.439542 2.432033 2.220248 2.175587 2.661764 2.425608 2.348494 2.586059 2.753975 2.558650 2.823432 3.181067 2.955104 2.862656 2.838059 2.839068 2.876767 3.049297 2.950321 2.718263 2.840992 2.783221 2.857764 2.673094 2.702705 2.800534 2.723236 2.734418 2.829014 2.728243 2.769812 2.646911 2.687363 2.828583 2.773702 2.815849 2.928319 4.775486 5.354159 5.511314 57.406324 57.393967 57.412241 57.407473 57.406486 57.398408 57.401747 57.386362 57.382191 57.397067 57.384330 105.850729 105.844790 105.838726 6.492302769560D+02 PT1187.100S Sat Dec 9 09:53:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.253995 -0.250324 -0.428460 -0.071612 -0.602787 0.568759 -0.354741 -0.729470 -0.549041 -0.412786 0.185323 0.154460 -0.344518 -0.218520 0.211312 0.213547 0.212726 0.222700 0.205115 0.245649 0.214667 0.214095 0.269195 0.240433 0.253013 0.237916 0.237596 0.329746 0.00000 -9.97056 -9.93544 -9.92037 -9.91806 -9.91510 -9.90961 -9.90752 -9.90380 -9.87975 -1.02933 -0.94633 -0.91865 -0.79183 -0.73701 -0.69533 -0.68953 -0.63604 -0.60885 -0.60051 -0.56712 -0.55129 -0.51609 -0.47007 -0.46523 -0.46271 -0.44760 -0.43786 -0.41717 -0.40330 -0.39159 -0.38519 -0.37012 -0.35843 -0.35234 -0.34609 -0.33368 -0.31887 -0.31708 -0.31491 -0.31052 -0.29757 -0.29073 -0.27433 -0.26282 -0.22501 -0.21104 -0.18335 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.95384 0.90907 0.98041 1.19031 1.23485 0.19434 0.39984 0.41604 1.13241 0.85926 0.95373 0.90899 1.05863 1.11505 1.23188 0.29071 0.30465 0.41130 1.13237 0.85948 0.94817 0.90710 1.18450 1.27353 0.97295 0.44594 0.50272 0.21280 1.17438 0.81412 0.72924 0.53624 0.85795 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0.24883 0.51134 0.23994 0.51466 0.24907 0.51468 0.24893 0.49107 0.17938 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.270378 -0.266624 -0.439568 -0.075115 -0.583568 0.556271 -0.346641 -0.707431 -0.548265 -0.400095 0.199112 0.161055 -0.336932 -0.201842 0.207672 0.214298 0.208260 0.218082 0.204941 0.244784 0.209034 0.206486 0.260008 0.235529 0.248715 0.236268 0.236389 0.329555 0.00000 5.48916062e-01 -5.03624383e-01 -3.21779924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3952 -1.2801 -0.0818 1.8952 -86.7153 -85.1405 -80.9886 11.3758 -1.7435 2.9382 -2.4338 -0.8590 3.2929 11.3758 -1.7435 2.9382 134.3681 -15.4435 -11.2934 28.1561 -5.8320 21.7537 -5.6856 -0.3737 -3.7696 -15.2478 -3909.5891 -659.5276 -375.2520 173.7650 -22.6346 -51.1544 14.2230 14.0138 -6.9822 -785.3953 -697.2254 -175.1534 28.3579 -60.5000 -41.3952 0 -652.3715262 6.729E-9 2.565E-5 -1.8095009,-0.6386571,2.448158,8.4575927,-1.2962351,2.1845122 C01 [X(C11H14O3)] 0.5489161 -0.5036244 -0.032178 @ -0.000008829 0.000044677 0.000004001 0.000043932 0.000028611 -0.000029069 0.000029006 0.000015151 0.000080159 0.000025648 -0.000019835 0.000013253 -0.000027748 0.000026160 0.000015579 -0.000012186 -0.000044920 -0.000018927 -0.000049435 0.000037691 -0.000078902 -0.000024205 0.000002197 -0.000013710 0.000053922 0.000007923 -0.000011109 -0.000030194 0.000024437 0.000027681 -0.000019006 -0.000037088 -0.000002344 -0.000074961 -0.000018311 0.000036411 0.000043986 0.000022679 0.000004075 -0.000038332 -0.000048583 -0.000015858 -0.000002270 -0.000001601 -0.000006077 0.000007202 0.000001232 -0.000010247 0.000016746 0.000014319 -0.000004336 0.000007359 -0.000003007 0.000000214 -0.000004840 -0.000004713 0.000006546 0.000009502 -0.000000126 -0.000008070 0.000001122 -0.000003239 0.000002992 0.000011671 0.000000913 0.000009813 -0.000014836 -0.000000719 0.000006313 0.000015138 -0.000010067 -0.000010505 -0.000011981 -0.000010292 0.000001501 0.000020710 0.000004849 0.000008253 0.000024525 0.000003408 0.000009402 0.000008353 -0.000031744 -0.000017040 180.11589999999995 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000225838 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6876.inp" -scrdir="/scratch/" chk=000225838-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225838 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000047 0.062844 0.020252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108511e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.7513616964 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405454 0.000000 6.897277 7.568269 0.000000 6.004935 6.545258 2.513150 0.000000 5.081998 5.740205 3.879196 1.561402 0.000000 3.774846 4.216433 4.462641 2.594325 1.524494 0.000000 5.731565 6.580765 1.474582 1.544888 2.556827 3.156783 0.000000 7.420253 8.028082 3.032275 1.544070 2.558938 3.933050 2.544123 0.000000 2.523110 3.652515 4.993060 3.602660 2.563607 1.427323 3.637663 4.948842 0.000000 4.180517 3.764896 5.065541 3.277423 2.550594 1.420019 4.015685 4.589751 2.459208 0.000000 1.418416 2.325904 5.936547 4.769051 3.824891 2.417020 4.724535 6.201824 1.396626 2.775362 0.000000 2.323265 1.419283 6.397076 5.168483 4.336031 2.811859 5.333093 6.630348 2.456381 2.400905 1.409530 0.000000 3.646188 2.529875 6.038706 4.582980 3.875313 2.489516 5.067041 5.968072 2.882877 1.421798 2.448389 1.396742 0.000000 1.488177 1.487879 7.860547 7.002265 6.132036 4.679587 6.807246 8.476700 3.684434 4.656307 2.315281 2.314028 3.685467 0.000000 6.186788 6.317561 2.721263 1.112268 2.173049 2.749479 2.161549 2.173522 3.932850 2.921663 4.874586 4.971438 4.162222 6.983555 0.000000 5.793584 6.220756 4.671809 2.169480 1.107894 2.164500 3.490659 2.667408 3.342204 2.776523 4.493393 4.816286 4.149463 6.745368 2.551019 0.000000 5.100271 6.185784 4.157266 2.182438 1.108205 2.170830 2.749039 2.846288 2.652783 3.451734 4.037509 4.845405 4.650944 6.329855 3.081988 1.774462 0.000000 4.774029 5.633099 2.134024 2.194774 2.728526 2.752552 1.109366 3.508583 2.944359 3.578848 3.843817 4.472943 4.394716 5.801584 2.554020 3.779823 2.967763 0.000000 5.971981 7.166017 2.047032 2.186881 2.885215 3.672139 1.104909 2.740557 3.911245 4.767986 5.109170 5.940550 5.831738 7.199945 3.083017 3.810096 2.634624 1.798722 0.000000 8.126281 8.696906 2.629827 2.190000 3.520262 4.767867 2.722786 1.104114 5.738446 5.336133 6.938817 7.332658 6.655876 9.155818 2.566519 3.723743 3.810414 3.780926 2.947935 0.000000 7.902601 8.293661 3.987943 2.202887 2.863195 4.213509 3.510661 1.105912 5.401132 4.643581 6.604948 6.880013 6.051896 8.874763 2.485653 2.525628 3.309163 4.367640 3.799410 1.795306 0.000000 7.525017 8.422982 3.523209 2.193880 2.770538 4.252817 2.870975 1.107286 5.060688 5.156706 6.409319 7.033361 6.530435 8.709670 3.098201 2.907143 2.612408 3.836789 2.625340 1.786414 1.788697 0.000000 2.827459 4.497912 5.006307 3.797710 2.795085 2.203258 3.603289 4.980863 1.093971 3.459789 2.173136 3.448056 3.976725 4.218627 4.388158 3.651952 2.436477 3.010562 3.559492 5.760581 5.558674 4.866377 0.000000 5.275728 4.681753 5.114586 3.198750 2.738492 2.174740 4.234705 4.289789 3.448193 1.096332 3.871622 3.394249 2.171912 5.692099 2.603042 2.638708 3.790009 4.037240 5.063218 4.993144 4.128401 5.005216 4.363637 0.000000 4.498845 2.843790 6.728735 5.333649 4.753243 3.483343 5.899330 6.652176 3.975821 2.203089 3.443886 2.176136 1.092972 4.230146 4.736554 4.886675 5.615317 5.267629 6.746158 7.283330 6.622890 7.315327 5.069629 2.523182 0.000000 2.121535 2.121771 8.829885 7.802683 6.783409 5.356460 7.701443 9.228003 4.345335 5.333991 3.041231 3.040625 4.347516 1.103901 7.825552 7.298335 6.914441 6.737866 8.031739 9.977621 9.567468 9.400491 4.802824 6.347471 4.816255 0.000000 2.121414 2.121882 8.010020 7.485847 6.792604 5.368002 7.097860 8.995133 4.354891 5.346410 3.047339 3.046410 4.357463 1.103760 7.435796 7.502856 6.991118 6.028231 7.502024 9.576470 9.476329 9.255611 4.813347 6.364485 4.828202 1.840083 0.000000 6.943082 7.303793 0.990685 2.737223 4.120875 4.498063 2.020386 3.420989 5.139925 4.824923 5.927627 6.175761 5.699297 7.746489 2.528789 4.847908 4.621237 2.384745 2.876330 3.008033 4.203192 4.134492 5.350469 4.785596 6.262631 8.752134 7.860544 0.000000 C11H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:8,10,13,5,9,7,14,4,6,12,11,3,2,1/CRV:2.3,3.3,5.3,9.3,10.3,11.3/rA:28OOOCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s4;s4;s6;s6;s1s9;s2s11;s10s12;s1s2;s4;s5;s5;s7;s7;s8;s8;s8;s9;s10;s13;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4989975 0.3143337 0.2980532 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= 6328 NPrTT= 32214 LenC2= 5795 LenP2D= 19633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.58D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.132422489543 -652.181167555965 -0.048745066422 -652.343747118053 -0.162579562088 -652.355035934637 -0.011288816584 -652.370147355847 -0.015111421209 -652.371386985845 -0.001239629999 -652.371444298805 -0.000057312960 -652.371449461138 -0.000005162333 -652.371517598022 -0.000068136884 -652.371517591219 0.000000006803 -652.371517829024 -0.000000237805 -652.371517916913 -0.000000087888 -652.371517924044 -0.000000007132 -652.371517924349 -0.000000000305 -652.371517924346 0.000000000003 -652.371517924352 -0.000000000006 -652.371517924 16 6.492302820466e+02 -3.260208744204e+03 1.089855582537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.82D+02 9.64D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.02D+02 2.06D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 6.47D-01 9.51D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.18D-04 2.45D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 3.50D-08 2.62D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 1.77D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.25D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.645 -15.737 108.936 10.337 14.156 98.142 283.855 -34.719 208.209 27.327 52.985 183.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271S Sat Dec 9 10:01:16 2017 -18.81263 -18.81210 -18.75357 -10.01975 -9.97184 -9.97056 -9.93545 -9.92037 -9.91806 -9.91510 -9.90960 -9.90752 -9.90380 -9.87975 -1.02933 -0.94633 -0.91865 -0.79183 -0.73701 -0.69533 -0.68953 -0.63604 -0.60885 -0.60051 -0.56712 -0.55129 -0.51609 -0.47006 -0.46523 -0.46270 -0.44760 -0.43786 -0.41717 -0.40330 -0.39159 -0.38519 -0.37012 -0.35843 -0.35234 -0.34610 -0.33368 -0.31887 -0.31708 -0.31491 -0.31052 -0.29757 -0.29073 -0.27433 -0.26282 -0.22501 -0.21104 -0.18335 -0.04124 -0.03186 0.02407 0.04293 0.04874 0.06483 0.08978 0.09299 0.09828 0.10511 0.11271 0.12610 0.13048 0.13539 0.14153 0.14717 0.15400 0.16363 0.17617 0.17719 0.18689 0.18917 0.20220 0.20762 0.21235 0.21683 0.23135 0.23398 0.24309 0.24616 0.27093 0.27664 0.28418 0.28681 0.30180 0.31412 0.31813 0.33672 0.34537 0.34864 0.35259 0.37004 0.37382 0.38354 0.39009 0.39534 0.40037 0.40610 0.41322 0.42140 0.43446 0.43852 0.46142 0.46800 0.50072 0.50513 0.51736 0.52819 0.57838 0.58433 0.61235 0.62968 0.64456 0.65696 0.68662 0.71279 0.75107 0.76493 0.78213 0.80026 0.81175 0.82311 0.83220 0.84756 0.87131 0.89427 0.93010 0.93359 0.95511 0.97728 0.98825 1.01313 1.02672 1.04028 1.06211 1.07104 1.07742 1.11424 1.12742 1.14269 1.15174 1.18343 1.19476 1.20003 1.24842 1.30512 1.34919 1.39322 1.43996 1.66045 1.74088 1.75171 22.29113 22.45243 22.48667 22.53144 22.56328 22.60650 22.63247 22.66829 22.67555 22.70018 22.77451 41.49255 41.52785 41.54138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.270390 -0.266653 -0.439577 -0.075353 -0.583467 0.556421 -0.346553 -0.707388 -0.548288 -0.400218 0.199105 0.161080 -0.336949 -0.201806 0.207732 0.214277 0.208243 0.218078 0.204925 0.244777 0.209036 0.206490 0.260034 0.235531 0.248710 0.236250 0.236398 0.329554 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 O O O C C C C C C C C C C C -0.270390 -0.266653 -0.110022 0.132379 -0.160948 0.556421 0.076450 -0.047085 -0.288254 -0.164687 0.199105 0.161080 -0.088239 0.270842 0.00000 5.19695092e-01 5.33110825e-01 3.98573640e-02 1.74644652e+02 -1.57365468e+01 1.08936208e+02 1.03373086e+01 1.41557175e+01 9.81424731e+01 -60.1460 -6.6898 -0.5465 -0.0006 -0.0003 0.0004 2.8277 27.5652 47.8867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -60.1316 27.1411 47.8613 68.8042 116.8988 168.0881 217.6066 223.5252 243.4877 259.7716 298.1754 304.4023 327.1324 404.2255 419.7686 422.0029 488.6636 519.9713 589.3419 631.9940 678.6611 717.5897 749.4071 776.0089 805.1891 826.4842 841.0988 873.8659 879.0370 897.3715 925.0194 930.6361 945.9605 975.3842 981.6391 1056.8067 1063.3716 1064.3342 1095.4043 1119.2999 1125.7228 1133.7738 1151.1078 1180.9654 1235.9378 1253.8187 1268.7660 1281.7011 1302.1359 1338.9519 1349.2358 1364.8273 1369.0443 1389.4247 1396.0481 1437.6914 1462.9684 1470.1684 1475.1220 1476.8568 1485.2118 1487.6285 1609.6224 1628.1914 2948.4561 2972.6387 2974.1761 2977.0451 3010.1634 3030.5825 3059.5590 3066.7252 3086.9336 3087.1331 3131.4416 3161.7929 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