Gaussian 09 GINC-KIMIK2125 CBGUSER 000095641 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 152.1058 0 1 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28900.inp" -scrdir="/scratch/" chk=000095641.chk nprocshared=8 mem=31GB #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 000095641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 6 12 11 24 4 5 9 7 13 8 14 7 8 15 16 10 17 11 18 19 20 21 22 23 1.361 1.4269 1.4208 0.9727 1.3951 1.3949 1.4541 1.3948 1.0861 1.3949 1.0873 1.3949 1.3948 1.0846 1.0866 1.3528 1.0881 1.4951 1.0862 1.094 1.0945 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 4 4 5 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 3 3 10 9 9 11 2 2 2 10 10 19 1 1 1 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 24 5 9 9 7 13 13 8 14 14 7 8 8 6 15 15 6 16 16 10 17 17 11 18 18 10 19 20 19 20 20 21 22 23 22 23 23 117.0701 107.6743 119.9895 120.003 120.0075 120.0074 122.5098 117.471 120.0002 121.0538 118.946 120.0067 119.9933 119.9999 119.9973 116.2045 123.7976 120.0057 119.6715 120.3228 125.8648 115.8424 118.2886 123.9434 121.06 114.9736 108.7406 108.2664 108.6869 109.9537 112.8055 108.2839 111.5536 111.5628 107.1601 112.2793 106.965 106.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 24 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 13 13 3 3 14 14 1 1 8 8 1 1 7 7 3 3 17 17 9 9 9 18 18 18 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 6 6 12 12 12 11 11 11 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 8 21 22 23 10 19 20 7 13 7 13 8 14 8 14 10 17 10 17 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 16 11 18 11 18 2 19 20 2 19 20 0.0111 -179.9681 63.2899 -63.1793 -179.9465 -63.5756 176.9871 59.5744 0.0194 -178.7011 179.9623 1.2418 -0.0002 -179.943 -179.9431 0.1141 20.007 -160.7462 -160.0501 19.1966 -0.0239 -179.7358 178.7599 -0.9519 -0.0144 -179.9877 179.9296 -0.0437 -179.9698 -0.281 0.0093 179.6982 179.989 -0.0379 0.0099 179.983 179.2823 1.1138 0.0522 -178.1164 121.3186 -120.3028 0.676 -60.4121 57.9665 178.9453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4254 LenP2D= 14662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.94D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00399 0.01062 0.01340 0.01642 0.01905 0.02065 0.02134 0.02156 0.02156 0.02157 0.02157 0.02160 0.02162 0.02169 0.02196 0.02677 0.06406 0.07272 0.10160 0.10702 0.12004 0.14192 0.15707 0.15937 0.15998 0.16000 0.16005 0.16009 0.16023 0.16175 0.16398 0.16514 0.21756 0.22002 0.22275 0.22304 0.22885 0.24194 0.24654 0.25100 0.30448 0.33133 0.34205 0.34212 0.34263 0.34408 0.34420 0.35064 0.35118 0.35232 0.35256 0.35293 0.35674 0.38463 0.40365 0.42276 0.42404 0.43118 0.46128 0.46637 0.46686 0.49506 0.52681 0.54743 0.56088 RFO step: Lambda=-1.60059043D-07. 1 2 3 0.00177864 0.00000308 0.00000000 0.00000287 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64839 2.76844 2.80353 1.87399 2.68732 2.69587 2.78544 2.66240 2.07052 2.65291 2.07315 2.68311 2.67844 2.06784 2.06752 2.58213 2.08239 2.84707 2.07624 2.08659 2.09938 2.09271 2.09264 2.07821 2.05388 1.88429 2.04986 2.15602 2.07731 2.12315 2.09070 2.06933 2.12452 2.07937 2.07929 2.17585 2.01608 2.09125 2.08788 2.08389 2.11141 2.08971 2.12200 2.07147 2.23192 2.00559 2.04566 2.15182 2.11533 2.01576 1.95422 1.79929 1.93428 1.94975 1.92827 1.89379 1.94334 1.94305 1.83474 1.91305 1.91399 1.91421 -0.00208 3.13861 1.07093 -1.06960 -3.14098 -0.90550 -3.00379 1.25621 -0.00361 3.13544 3.13804 -0.00609 0.00297 -3.13893 -3.13868 0.00261 -0.01479 3.12138 3.12686 -0.02015 0.00184 3.14107 -3.13725 0.00198 -0.00055 3.14137 3.14135 0.00008 3.14137 0.00218 0.00071 -3.13848 3.14110 -0.00081 -0.00134 3.13993 -3.13194 -0.01653 0.01518 3.13060 2.11196 -2.16309 -0.05311 -1.00482 1.00331 3.11329 0.00013 0.00014 0.00007 -0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00008 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00025 0.00009 -0.00038 0.00007 0.00005 0.00008 -0.00010 -0.00021 0.00003 -0.00009 0.00004 -0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00006 0.00005 0.00005 0.00005 -0.00006 -0.00004 0.00024 -0.00003 0.00018 -0.00015 0.00006 -0.00028 0.00021 0.00002 -0.00015 0.00012 -0.00006 -0.00009 0.00015 -0.00009 0.00041 -0.00032 -0.00012 0.00029 -0.00017 0.00009 -0.00022 0.00013 -0.00009 0.00004 0.00005 0.00009 -0.00009 0.00028 0.00022 -0.00034 -0.00015 0.00002 0.00002 0.00020 -0.00049 0.00014 0.00014 0.00100 0.00078 -0.00126 -0.00066 -0.00096 -0.00371 -0.00397 -0.00387 -0.00003 -0.00012 0.00000 -0.00009 0.00008 -0.00005 0.00005 -0.00009 -0.00212 -0.00207 -0.00209 -0.00204 0.00000 -0.00014 0.00009 -0.00005 -0.00009 -0.00007 0.00004 0.00006 -0.00024 -0.00010 -0.00001 0.00013 0.00027 0.00024 0.00006 0.00003 -0.00070 -0.00039 -0.00075 -0.00044 0.00350 0.00359 0.00332 0.00320 0.00329 0.00302 0.00008 0.00015 0.00018 -0.00008 -0.00009 0.00003 -0.00001 0.00016 -0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00006 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 -0.00024 0.00003 0.00008 -0.00019 0.00011 -0.00007 0.00006 0.00000 -0.00004 0.00001 0.00003 0.00006 -0.00010 0.00004 -0.00001 -0.00020 0.00020 0.00000 0.00001 -0.00001 -0.00010 0.00018 -0.00007 0.00021 0.00005 -0.00025 -0.00005 0.00010 0.00005 -0.00017 0.00018 -0.00012 -0.00003 -0.00006 -0.00048 0.00053 0.00002 -0.00002 0.00046 0.00044 0.00005 -0.00057 -0.00023 -0.00155 -0.00138 -0.00132 -0.00011 -0.00022 0.00001 -0.00011 0.00010 0.00004 -0.00001 -0.00007 -0.00082 -0.00062 -0.00070 -0.00050 0.00006 0.00007 0.00017 0.00018 -0.00004 -0.00009 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00003 -0.00020 -0.00017 -0.00040 -0.00038 0.00119 0.00118 0.00103 0.00116 0.00115 0.00101 0.00033 0.00025 -0.00020 -0.00002 -0.00004 0.00011 -0.00011 -0.00005 0.00002 -0.00007 0.00000 -0.00006 0.00001 -0.00003 -0.00002 -0.00006 0.00001 0.00001 0.00001 0.00005 0.00004 0.00000 0.00000 -0.00006 -0.00028 0.00027 0.00005 -0.00001 -0.00004 0.00000 -0.00021 0.00021 -0.00002 -0.00014 0.00015 0.00000 -0.00019 0.00019 -0.00010 0.00021 -0.00012 -0.00012 0.00030 -0.00017 -0.00001 -0.00004 0.00006 0.00012 0.00009 -0.00020 0.00004 0.00002 0.00032 0.00005 -0.00016 -0.00027 -0.00001 -0.00004 -0.00028 0.00004 0.00016 0.00013 0.00146 0.00122 -0.00121 -0.00123 -0.00119 -0.00525 -0.00535 -0.00519 -0.00014 -0.00035 0.00001 -0.00020 0.00018 -0.00001 0.00003 -0.00016 -0.00294 -0.00269 -0.00279 -0.00254 0.00006 -0.00007 0.00026 0.00014 -0.00013 -0.00015 0.00006 0.00004 -0.00026 -0.00013 0.00000 0.00012 0.00027 0.00029 0.00004 0.00006 -0.00090 -0.00056 -0.00115 -0.00081 0.00469 0.00477 0.00435 0.00436 0.00444 0.00403 2.64872 2.76868 2.80333 1.87397 2.68728 2.69598 2.78533 2.66235 2.07054 2.65284 2.07314 2.68305 2.67844 2.06781 2.06750 2.58207 2.08241 2.84708 2.07625 2.08664 2.09942 2.09271 2.09264 2.07815 2.05360 1.88456 2.04990 2.15601 2.07727 2.12315 2.09048 2.06955 2.12450 2.07924 2.07944 2.17585 2.01589 2.09144 2.08778 2.08410 2.11130 2.08959 2.12230 2.07130 2.23191 2.00555 2.04571 2.15194 2.11542 2.01556 1.95426 1.79931 1.93460 1.94980 1.92811 1.89352 1.94333 1.94301 1.83446 1.91309 1.91415 1.91433 -0.00062 3.13983 1.06972 -1.07082 3.14102 -0.91076 -3.00913 1.25102 -0.00375 3.13510 3.13805 -0.00629 0.00314 -3.13894 -3.13865 0.00245 -0.01773 3.11869 3.12407 -0.02269 0.00189 3.14100 -3.13699 0.00212 -0.00067 3.14122 3.14141 0.00011 3.14112 0.00205 0.00071 -3.13835 3.14137 -0.00051 -0.00131 3.14000 -3.13284 -0.01709 0.01403 3.12978 2.11665 -2.15832 -0.04876 -1.00046 1.00775 3.11732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.009938 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.503739e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 6 12 11 24 4 5 9 7 13 8 14 7 8 15 16 10 17 11 18 19 20 21 22 23 1.4015 1.465 1.4836 0.9917 1.4221 1.4266 1.474 1.4089 1.0957 1.4039 1.0971 1.4198 1.4174 1.0943 1.0941 1.3664 1.102 1.5066 1.0987 1.1042 1.1109 1.1074 1.1074 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 4 4 5 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 3 3 10 9 9 11 2 2 2 10 10 19 1 1 1 21 21 22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 24 5 9 9 7 13 13 8 14 14 7 8 8 6 15 15 6 16 16 10 17 17 11 18 18 10 19 20 19 20 20 21 22 23 22 23 23 117.6789 107.9618 117.448 123.5306 119.0213 121.6476 119.7881 118.5641 121.726 119.1394 119.1346 124.6671 115.5131 119.8198 119.6267 119.3981 120.9751 119.7315 121.5818 118.6867 127.8796 114.9121 117.2076 123.2904 121.1994 115.4947 111.9683 103.0918 110.8262 111.7124 110.4815 108.5063 111.3452 111.3284 105.1226 109.6095 109.6636 109.6759 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 6 6 6 24 24 24 5 5 9 9 4 4 9 9 4 4 5 5 3 3 13 13 3 3 14 14 1 1 8 8 1 1 7 7 3 3 17 17 9 9 9 18 18 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 6 6 12 12 12 11 11 11 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 7 8 21 22 23 10 19 20 7 13 7 13 8 14 8 14 10 17 10 17 6 15 6 15 6 16 6 16 4 15 4 15 5 16 5 16 11 18 11 18 2 19 20 2 19 -0.1193 179.8293 61.3598 -61.2833 180.0353 -51.8813 -172.1044 71.9753 -0.2069 179.6477 179.7966 -0.3489 0.1699 -179.8473 -179.8334 0.1495 -0.8475 178.8418 179.156 -1.1547 0.1052 179.9699 -179.7511 0.1135 -0.0313 179.9873 179.9859 0.0045 179.9873 0.1248 0.0409 -179.8216 179.9718 -0.0463 -0.077 179.9049 -179.4471 -0.947 0.8699 179.3699 121.0066 -123.936 -3.043 -57.572 57.4854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.632481 0.000000 4.150857 4.707451 0.000000 3.658446 5.016489 1.395089 0.000000 3.658466 5.903748 1.394878 2.416055 0.000000 1.360979 7.318109 2.789878 2.415905 2.416050 0.000000 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0.51544 -0.10875 0.66590 -0.52030 0.13089 0.26151 0.26192 0.25648 0.03031 -0.44917 0.19733 0.09708 -0.12694 -0.11188 -0.20947 0.20055 0.07681 0.03754 -0.01692 -0.18408 0.00575 -0.02674 -0.00621 0.00227 -0.02069 -0.00345 -0.02468 -0.00785 -0.00134 0.00673 -0.00567 -0.04140 0.00029 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13221 0.85947 0.93956 0.87946 1.06586 1.09919 1.30890 0.23675 0.24334 0.46876 1.13230 0.85955 0.94544 0.88634 1.26304 1.19741 1.00403 0.49024 0.43555 0.20831 1.17428 0.81394 0.75903 0.36605 0.92184 0.92749 0.79605 -0.12736 -0.36373 0.20405 1.17434 0.81392 0.74999 0.56490 0.93328 0.94053 0.75995 0.14594 0.11569 0.23309 1.17435 0.81403 0.75266 0.53695 0.92780 0.94210 0.76262 0.09262 0.15007 0.24805 1.17438 0.81400 0.77958 0.25615 0.77799 0.97389 0.81913 -0.00692 -0.12032 0.18964 1.17427 0.81404 0.74702 0.51706 0.93151 0.93251 0.79992 0.04273 0.14449 0.28897 1.17430 0.81409 0.74784 0.53341 0.93709 0.92282 0.79158 0.08138 0.11658 0.24629 1.17439 0.81396 0.75837 0.49635 0.92236 0.91685 0.78251 0.06226 0.17955 0.24635 1.17440 0.81408 0.75511 0.48201 0.90783 0.91338 0.78714 -0.00273 0.14546 0.23223 1.17431 0.81420 0.74485 0.62317 0.88046 0.84966 0.90249 0.11363 0.12088 0.19192 1.17427 0.81430 0.74871 0.67927 0.95070 0.74428 0.97315 0.22471 0.07368 0.18210 0.52125 0.24231 0.51964 0.23804 0.52039 0.22885 0.51561 0.23224 0.52176 0.24836 0.52099 0.23025 0.51879 0.25817 0.52280 0.28203 0.51659 0.25953 0.51662 0.25892 0.51634 0.23251 0.49770 0.16209 2.0731 0.3880 0.5539 2.1807 -78.1202 -64.4699 -71.5435 15.0395 -2.4955 -0.9224 -6.7423 6.9080 -0.1657 15.0395 -2.4955 -0.9224 117.6147 -14.1901 4.1493 24.4713 -11.0745 5.4058 -14.7263 3.4459 1.5497 0.0805 -4089.6298 -469.9438 -108.7040 336.2298 -18.3147 -12.0931 -1.8724 -18.5393 7.3167 -690.7075 -564.4371 -106.9327 -0.7134 -3.1098 -20.9167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.948083 0.000000 4.255501 4.854502 0.000000 3.760340 5.358208 1.422071 0.000000 3.681424 5.977336 1.426592 2.434687 0.000000 1.401466 7.569741 2.857021 2.445126 2.439952 0.000000 2.498747 6.735863 2.471781 1.408879 2.819671 1.419838 0.000000 2.384152 7.238403 2.472306 2.821138 1.403860 1.417368 2.454860 0.000000 5.727008 3.566736 1.473993 2.551601 2.499618 4.330190 3.840466 3.802520 0.000000 6.699307 2.478533 2.552062 3.100389 3.800036 5.304147 4.507037 5.014688 1.366407 0.000000 8.156004 1.483564 3.933173 4.605936 5.017438 6.755440 6.011119 6.330653 2.529194 1.506605 0.000000 1.464994 9.594570 5.160359 4.300494 4.891817 2.453109 2.892498 3.726622 6.615979 7.392462 8.892576 0.000000 4.650521 4.896681 2.184241 1.095670 3.435086 3.430177 2.159078 3.916690 2.794452 2.823813 4.281932 4.943578 0.000000 4.545465 6.029184 2.182401 3.431361 1.097061 3.430200 3.916719 2.161948 2.696236 4.062135 5.027151 5.852253 4.347608 0.000000 2.788437 7.293974 3.454047 2.166995 3.913826 2.193756 1.094253 3.453149 4.716450 5.171607 6.670676 2.587939 2.469924 5.010886 0.000000 2.564389 8.128418 3.469830 3.915039 2.185551 2.166727 3.437782 1.094084 4.684464 5.965317 7.202137 4.026289 5.010478 2.511103 4.348301 0.000000 6.225027 3.803966 2.180673 3.491645 2.642022 4.873271 4.652416 4.044862 1.101954 2.111455 2.711665 7.273626 3.871612 2.366852 5.615784 4.735174 0.000000 6.613873 2.799433 2.849432 2.858379 4.250063 5.267027 4.226278 5.273097 2.151644 1.098698 2.214040 7.098203 2.215746 4.742361 4.682863 6.308295 3.104222 0.000000 8.745158 2.040164 4.603847 5.135019 5.735633 7.356889 6.529856 7.011902 3.281438 2.172537 1.104174 9.406530 4.685987 5.785843 7.106606 7.905169 3.514823 2.577736 0.000000 8.367269 2.146420 4.121010 5.072947 4.944536 6.974148 6.435343 6.329664 2.647905 2.162260 1.110946 9.254607 4.964148 4.712221 7.219346 7.080730 2.356043 3.120658 1.797808 0.000000 2.133917 9.318284 5.212664 4.226467 5.124024 2.778995 2.879661 4.098104 6.616800 7.280270 8.776085 1.107414 4.736807 6.125038 2.383259 4.526116 7.349410 6.896618 9.333320 9.214298 0.000000 2.133679 9.553394 5.211976 4.226017 5.121928 2.778180 2.879930 4.095774 6.617027 7.285387 8.783006 1.107375 4.735318 6.122291 2.383720 4.522874 7.344351 6.910422 9.175445 9.208322 1.809909 0.000000 2.048479 10.651270 6.139508 5.366481 5.713497 3.328149 3.964545 4.432327 7.608670 8.443917 9.937531 1.099740 6.040039 6.593902 3.681884 4.491159 8.200978 8.183806 10.465048 10.255454 1.804276 1.804381 0.000000 8.584173 0.991673 4.616812 5.154069 5.653969 7.233752 6.472194 6.876727 3.439250 2.598349 2.022813 9.260314 4.793619 5.698723 7.060529 7.733630 3.652178 2.958325 2.866338 2.476555 8.925727 9.328221 10.292272 0.000000 3.1835961 0.3220185 0.2990380 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4221 LenP2D= 14474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.43D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.749309913566 -537.814292536385 -0.064982622819 -537.935913998561 -0.121621462176 -537.948297250917 -0.012383252356 -537.953410467569 -0.005113216652 -537.954375438161 -0.000964970592 -537.954385944733 -0.000010506571 -537.954389932804 -0.000003988071 -537.954511654307 -0.000121721503 -537.954511533877 0.000000120430 -537.954511795048 -0.000000261171 -537.954511830486 -0.000000035438 -537.954511836404 -0.000000005919 -537.954511836577 -0.000000000172 -537.954511836592 -0.000000000015 -537.954511836607 -0.000000000015 -537.954511837 16 5.361481439662e+02 -2.535004908826e+03 8.208827087383e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.15638812e-01 1.52663011e-01 2.17931822e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027171294 -0.022452253 0.001081721 -0.028091239 0.027907661 0.003223797 -0.023625238 0.002715070 0.000504831 0.012192501 0.009319273 -0.000581777 0.011630410 -0.007312696 0.002540830 -0.006556814 0.009815649 -0.001033910 -0.018018254 0.015587589 -0.001043960 0.004628120 -0.017302120 0.000302884 -0.004205635 -0.003450869 0.000868079 -0.001739651 -0.007905173 -0.005071945 0.013992316 -0.012799177 -0.009042351 0.018644766 0.008552103 -0.000420420 -0.006623390 0.001903646 0.000448842 -0.003791601 -0.004504134 0.000211362 0.006328755 0.003076647 0.000156239 0.005868673 -0.002439825 0.000031339 -0.003871383 -0.008441819 0.001012746 0.001528184 0.007217655 -0.002378850 -0.006553932 0.003749981 -0.004026664 0.002540396 -0.013843728 -0.001424997 -0.005208606 0.006657935 0.003675513 -0.005301407 0.006287728 -0.004145592 0.004689503 -0.004424265 0.000152002 0.004372233 0.002085123 0.014960278 0.028091239 0.009778345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.969800436641 -537.969853604071 -0.000053167430 -537.969853422449 0.000000181622 -537.969942819108 -0.000089396658 -537.969942587257 0.000000231851 -537.969943005259 -0.000000418002 -537.969943032977 -0.000000027718 -537.969943034096 -0.000000001120 -537.969943034291 -0.000000000194 -537.969943034311 -0.000000000020 -537.969943034314 -0.000000000004 -537.969943034 11 5.352877216193e+02 -2.506464248174e+03 8.071351382210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.798771 -18.753229 -9.970323 -9.956216 -9.943091 -9.916547 -9.913496 -9.913128 -9.912011 -9.911491 -9.907379 -9.903238 -0.974312 -0.916184 -0.784186 -0.726534 -0.687461 -0.682696 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1.891278 1.666028 1.516877 2.395778 2.233670 2.334523 2.656505 2.977604 2.572444 2.500263 2.181107 2.262060 2.661573 2.651718 2.260906 2.776321 2.326761 3.055821 2.987950 2.854474 2.898029 2.962648 2.824052 2.880834 2.963863 2.677439 2.645794 2.890489 2.757517 2.722101 2.696051 2.882053 2.803098 2.597656 2.750701 2.708846 2.724786 2.778452 2.796373 2.977191 4.637870 5.368288 57.410035 57.405711 57.390920 57.407429 57.407154 57.394517 57.391901 57.398921 57.395976 57.380252 105.853585 105.841755 5.352877216193D+02 PT851S 2017-06-20T17:22:24.000+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 O O C C C C C C C C C C H H H H H H H H H H H H -0.233502 -0.422200 0.528368 -0.431634 -0.401250 0.342478 -0.392519 -0.365381 -0.352951 -0.208908 -0.415570 -0.565163 0.236439 0.242324 0.250755 0.252156 0.229887 0.248753 0.223043 0.195173 0.223881 0.224457 0.251158 0.340203 0.00000 -9.91655 -9.91350 -9.91313 -9.91201 -9.91149 -9.90738 -9.90324 -0.97431 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0.15883 -0.22154 0.16187 0.22578 0.09409 -0.15896 0.04893 0.14358 0.25217 -0.08647 0.11732 0.07789 -0.31600 -0.20937 0.14236 0.00127 0.07129 -0.00505 0.09563 0.07764 0.02169 0.00824 -0.01403 -0.07257 0.23750 -0.20595 -0.09250 0.15002 0.13558 -0.10577 0.04771 -0.05245 0.07750 0.08524 0.03529 0.02525 -0.07576 0.16594 -0.16936 -0.04026 -0.30095 -1.36114 0.97427 0.23827 -0.73243 0.39870 0.01134 0.45009 -0.52796 0.20621 0.07213 0.14917 -0.25403 -0.40097 0.14227 -0.27705 0.08616 0.02758 0.04853 -0.17832 0.06820 0.23004 -0.02792 -0.05099 -0.11166 0.01575 -0.02669 -0.00223 0.00067 -0.01723 -0.00693 -0.01846 -0.00729 -0.00949 0.01116 -0.00590 -0.04546 0.00004 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85936 0.94582 0.90046 1.02023 1.10427 1.30441 0.23150 0.28689 0.47575 1.13241 0.85945 0.95104 0.90499 1.18868 1.26262 0.96990 0.46220 0.49909 0.21000 1.17435 0.81399 0.75607 0.41041 0.90626 0.90989 0.79224 -0.11497 -0.35764 0.19654 1.17438 0.81397 0.74933 0.57992 0.92030 0.92811 0.76126 0.12378 0.11199 0.23431 1.17440 0.81404 0.75340 0.55001 0.92162 0.92744 0.75700 0.09694 0.13847 0.24981 1.17448 0.81403 0.77760 0.31656 0.75908 0.95777 0.80757 -0.02317 -0.09615 0.19419 1.17432 0.81410 0.74609 0.52956 0.91621 0.91918 0.80156 0.03419 0.13744 0.28123 1.17434 0.81409 0.74821 0.55491 0.93016 0.91224 0.78735 0.07919 0.11868 0.24448 1.17444 0.81399 0.75836 0.51115 0.91233 0.93182 0.75353 0.04424 0.16280 0.26428 1.17442 0.81411 0.75210 0.50178 0.89934 0.92884 0.76473 0.00010 0.13422 0.25501 1.17441 0.81421 0.74353 0.64208 0.86076 0.90117 0.82674 0.11338 0.15796 0.15022 1.17435 0.81432 0.74839 0.68755 0.91568 0.75733 0.96233 0.20096 0.09083 0.18625 0.51704 0.25856 0.51583 0.25417 0.51561 0.24455 0.51155 0.23719 0.51577 0.26202 0.51575 0.24579 0.51365 0.26638 0.51482 0.29528 0.51161 0.26610 0.51161 0.26596 0.51285 0.24041 0.48937 0.17556 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.261029 -0.440383 0.512846 -0.397354 -0.383141 0.318045 -0.353873 -0.363671 -0.326929 -0.224665 -0.384444 -0.537990 0.224401 0.230001 0.239842 0.251260 0.222209 0.238457 0.219973 0.189903 0.222288 0.222432 0.246741 0.335078 0.00000 1.15306156e+00 2.49980241e-01 5.00513358e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9308 0.6354 0.0127 2.9989 -80.7710 -63.6759 -72.5441 13.9487 -0.2886 -1.9612 -8.4407 8.6544 -0.2137 13.9487 -0.2886 -1.9612 175.7033 -13.3603 4.4863 19.2226 -2.3392 -12.7399 -12.0672 1.2353 -0.4652 1.8052 -4540.9652 -435.6201 -122.0696 281.7049 77.6297 -46.5048 1.8185 -23.6860 16.4325 -709.6082 -623.3276 -105.4427 -15.1077 9.3890 -27.1070 0 -537.969943 5.139E-9 4.984E-5 -6.2754486,6.4343602,-0.1589116,10.3705286,-0.214539,-1.4580875 C01 [X(C10H12O2)] 1.1530616 0.2499802 0.0050051 @ 0.000101554 -0.000183100 0.000002749 0.000015215 0.000087483 0.000045303 -0.000034414 0.000052817 -0.000006811 -0.000012331 -0.000025499 -0.000004462 0.000050540 -0.000034282 0.000007009 -0.000192135 0.000060831 -0.000003382 0.000047278 -0.000005931 -0.000006993 -0.000018393 -0.000037054 0.000007990 0.000035892 0.000026878 -0.000030769 -0.000003437 -0.000026748 0.000018324 0.000049673 -0.000021675 -0.000066825 0.000048398 0.000221453 -0.000016547 -0.000012628 -0.000006226 0.000000197 -0.000013349 0.000012822 0.000001713 -0.000001774 -0.000011920 0.000006932 0.000014575 0.000018600 0.000004213 -0.000005110 -0.000001891 0.000002631 -0.000014277 0.000009098 0.000026332 -0.000009118 -0.000031937 -0.000011399 0.000004019 0.000012018 0.000014147 -0.000003100 -0.000028419 -0.000001688 0.000001142 -0.000030251 0.000006073 -0.000015717 -0.000028360 0.000003635 -0.000032504 -0.000028708 0.000001627 152.1058 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000095641 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29886.inp" -scrdir="/scratch/" chk=000095641-Freq.chk nprocshared=8 mem=31GB #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 000095641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 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 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 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 (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| 0.000192 0.000050 0.020401 0.006469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 626.0714375862 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.948083 0.000000 4.255502 4.854501 0.000000 3.760341 5.358208 1.422071 0.000000 3.681424 5.977336 1.426592 2.434687 0.000000 1.401466 7.569742 2.857022 2.445127 2.439953 0.000000 2.498747 6.735863 2.471781 1.408879 2.819671 1.419838 0.000000 2.384153 7.238402 2.472306 2.821138 1.403859 1.417368 2.454859 0.000000 5.727008 3.566736 1.473993 2.551600 2.499618 4.330190 3.840465 3.802520 0.000000 6.699308 2.478533 2.552062 3.100389 3.800036 5.304147 4.507036 5.014688 1.366407 0.000000 8.156004 1.483565 3.933173 4.605936 5.017438 6.755441 6.011119 6.330653 2.529194 1.506605 0.000000 1.464993 9.594570 5.160359 4.300495 4.891817 2.453109 2.892499 3.726622 6.615979 7.392462 8.892577 0.000000 4.650521 4.896681 2.184241 1.095670 3.435086 3.430177 2.159078 3.916690 2.794452 2.823813 4.281932 4.943579 0.000000 4.545465 6.029184 2.182401 3.431361 1.097061 3.430201 3.916718 2.161948 2.696235 4.062135 5.027151 5.852253 4.347607 0.000000 2.788437 7.293973 3.454047 2.166994 3.913826 2.193755 1.094253 3.453148 4.716449 5.171607 6.670676 2.587940 2.469924 5.010885 0.000000 2.564389 8.128418 3.469830 3.915039 2.185551 2.166727 3.437782 1.094085 4.684464 5.965318 7.202138 4.026288 5.010478 2.511103 4.348300 0.000000 6.225027 3.803965 2.180673 3.491644 2.642023 4.873272 4.652416 4.044862 1.101953 2.111455 2.711665 7.273627 3.871611 2.366852 5.615784 4.735175 0.000000 6.613873 2.799434 2.849432 2.858378 4.250063 5.267027 4.226277 5.273096 2.151645 1.098699 2.214040 7.098203 2.215745 4.742361 4.682862 6.308295 3.104222 0.000000 8.745159 2.040165 4.603847 5.135019 5.735634 7.356890 6.529856 7.011902 3.281438 2.172537 1.104174 9.406531 4.685987 5.785844 7.106606 7.905169 3.514823 2.577737 0.000000 8.367270 2.146420 4.121010 5.072947 4.944537 6.974149 6.435343 6.329664 2.647905 2.162261 1.110946 9.254608 4.964148 4.712221 7.219346 7.080731 2.356043 3.120659 1.797808 0.000000 2.133917 9.318284 5.212665 4.226467 5.124025 2.778995 2.879661 4.098104 6.616801 7.280271 8.776086 1.107413 4.736808 6.125039 2.383259 4.526116 7.349411 6.896618 9.333321 9.214299 0.000000 2.133678 9.553394 5.211976 4.226017 5.121928 2.778180 2.879930 4.095774 6.617027 7.285387 8.783006 1.107375 4.735318 6.122290 2.383720 4.522874 7.344351 6.910422 9.175445 9.208322 1.809908 0.000000 2.048479 10.651270 6.139508 5.366482 5.713497 3.328149 3.964546 4.432327 7.608670 8.443917 9.937532 1.099740 6.040039 6.593902 3.681884 4.491159 8.200979 8.183806 10.465049 10.255454 1.804275 1.804381 0.000000 8.584173 0.991672 4.616812 5.154069 5.653969 7.233753 6.472194 6.876727 3.439250 2.598349 2.022813 9.260314 4.793618 5.698723 7.060528 7.733631 3.652178 2.958325 2.866339 2.476556 8.925727 9.328221 10.292273 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:12,10,9,4,5,7,8,11,3,6,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:24OOC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;s3;s1;s4s6;s5s6;s3;s9;s2s10;s1;s4;s5;s7;s8;s9;s10;s11;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.1835963 0.3220185 0.2990380 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= 4656 NPrTT= 23724 LenC2= 4221 LenP2D= 14474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.43D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.782436198192 -537.835953358160 -0.053517159967 -537.948021185061 -0.112067826902 -537.962743502985 -0.014722317924 -537.968613888943 -0.005870385958 -537.969828884233 -0.001214995290 -537.969852763989 -0.000023879756 -537.969857849665 -0.000005085676 -537.969950112755 -0.000092263090 -537.969949883780 0.000000228975 -537.969950302080 -0.000000418300 -537.969950337653 -0.000000035573 -537.969950345402 -0.000000007748 -537.969950345679 -0.000000000278 -537.969950345711 -0.000000000032 -537.969950345711 0.000000000000 -537.969950346 16 5.352876673426e+02 -2.506464140274e+03 8.071350849996e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 4160749568 MDV= 4106164487 LenX= 4106164487 LenY= 4106143310 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749180 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 6.21D+02 2.13D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.69D+02 2.84D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 6.99D-01 1.02D-01. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 3.32D-04 2.51D-03. 43 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 3.43D-08 3.13D-05. 5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 4.19D-12 2.09D-07. 1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.05D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.369 -3.617 109.079 -5.485 3.193 62.600 404.163 -32.160 223.603 -15.827 11.064 95.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT541.100S 2017-06-20T17:24:08.000+02:00 -18.79877 -18.75323 -9.97033 -9.95622 -9.94309 -9.91655 -9.91350 -9.91313 -9.91201 -9.91149 -9.90738 -9.90324 -0.97431 -0.91619 -0.78419 -0.72653 -0.68746 -0.68269 -0.64404 -0.60138 -0.56356 -0.53978 -0.50395 -0.48429 -0.45741 -0.43470 -0.41989 -0.41815 -0.40358 -0.39190 -0.38362 -0.37808 -0.36657 -0.34546 -0.33936 -0.32682 -0.31006 -0.29866 -0.28374 -0.27384 -0.24415 -0.23318 -0.21585 -0.18482 -0.06754 -0.04193 0.01256 0.03856 0.06229 0.08486 0.08653 0.10519 0.10790 0.11472 0.12097 0.13198 0.14202 0.15469 0.15846 0.16340 0.17869 0.18230 0.19564 0.20509 0.21793 0.22607 0.23297 0.26223 0.26706 0.27701 0.28307 0.28874 0.29204 0.29726 0.31461 0.31753 0.33265 0.33650 0.34139 0.36132 0.37006 0.37525 0.37889 0.39618 0.40471 0.41207 0.41443 0.43349 0.43931 0.44285 0.46190 0.47248 0.49979 0.51001 0.54061 0.56023 0.58613 0.61681 0.64216 0.65768 0.66319 0.70408 0.73283 0.74594 0.75681 0.77722 0.78967 0.85382 0.85836 0.90577 0.91517 0.92499 0.94625 0.97423 0.98025 1.02294 1.03935 1.04037 1.05546 1.06052 1.08133 1.11987 1.13927 1.17965 1.22844 1.25391 1.31484 1.32284 1.41949 1.46239 1.60727 1.77614 22.26894 22.47023 22.50660 22.53191 22.56940 22.59147 22.64823 22.72025 22.73656 22.77851 41.47194 41.55050 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.261023 -0.440385 0.512852 -0.397399 -0.383151 0.318053 -0.353855 -0.363675 -0.326938 -0.224675 -0.384453 -0.537977 0.224400 0.230018 0.239834 0.251260 0.222225 0.238484 0.219971 0.189911 0.222278 0.222430 0.246735 0.335081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.261023 -0.105304 0.512852 -0.173000 -0.153133 0.318053 -0.114021 -0.112415 -0.104712 0.013808 0.025429 0.153466 0.00000 -1.16044626e+00 -2.10900713e-01 2.95211043e-02 2.19368878e+02 -3.61677071e+00 1.09079158e+02 -5.48508173e+00 3.19264020e+00 6.25996151e+01 -8.8469 -3.4638 -0.0008 -0.0007 -0.0006 6.6837 40.5539 58.5482 93.3097 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 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 40.5451 58.5357 93.3069 106.3353 122.3980 194.1514 227.7784 245.4500 288.4917 332.7464 360.6477 393.3573 413.9787 440.8134 496.1548 529.7205 552.4110 632.5669 730.1112 737.9305 812.2818 815.9788 829.3474 857.2868 920.6490 942.2361 957.0720 962.5726 986.5589 987.3081 1001.4358 1096.4756 1112.1015 1117.1312 1153.3997 1156.7146 1179.1560 1220.4226 1241.8755 1270.3282 1292.8918 1309.3524 1323.0076 1367.2399 1383.1520 1426.6481 1438.0996 1462.3171 1467.4905 1472.0300 1504.1867 1574.9352 1621.7306 1658.2118 2957.8193 2960.7317 3049.0544 3055.4673 3070.1690 3111.3336 3124.5599 3126.2852 3134.9612 3161.8679 3167.7433 3548.6401 3.9285 3.8124 3.9771 2.8662 3.3121 2.1390 2.2010 1.6481 4.6099 3.0899 1.4234 2.3610 2.8718 4.4577 3.1925 3.0879 3.9221 6.9329 3.2386 4.6032 1.4203 1.5381 3.6735 1.9408 2.7665 1.3801 2.4853 1.3553 1.1663 8.3999 2.5498 2.3801 1.2601 1.4279 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