Gaussian 09 GINC-KIMIK2023 CBGUSER 000261528 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.0725 0 1 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1337.inp" -scrdir="/scratch/" chk=000261528.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 000261528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 11 11 11 5 6 7 10 7 21 10 6 8 9 7 12 11 10 13 14 15 16 17 18 19 20 1.4719 1.4604 1.4646 1.3789 1.4144 0.9901 1.2035 1.5122 1.5111 1.4961 1.5236 1.0969 1.5115 1.5051 1.1189 1.1148 1.0999 1.0996 1.1016 1.0996 1.0991 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 1 1 6 6 8 1 1 5 5 7 2 2 2 3 3 6 5 5 5 10 10 13 5 5 5 15 15 16 2 2 4 7 7 7 18 18 19 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 21 8 9 8 9 9 7 12 7 12 12 3 6 11 6 11 11 10 13 14 13 14 14 15 16 17 16 17 17 4 8 8 18 19 20 19 20 20 124.8928 110.7941 113.2131 115.36 117.2028 121.0908 117.2186 115.4459 114.8172 119.0776 122.0505 114.147 101.5848 113.2626 107.3484 105.1073 112.6733 116.0033 114.3503 109.2038 111.3071 108.5921 108.5328 104.3492 111.8824 111.5006 111.7137 107.8087 106.2002 107.4528 115.4991 118.6552 125.811 110.9164 111.7511 111.3315 107.6424 107.3419 107.6534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 21 21 21 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 12 12 12 2 2 2 3 3 3 6 6 6 5 5 13 13 14 14 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 10 10 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 3 6 11 4 8 2 6 11 7 12 7 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 2 3 11 2 3 11 2 3 11 18 19 20 18 19 20 18 19 20 2 4 2 4 2 4 134.9251 22.7329 -106.6319 -176.0522 5.9639 33.6004 151.825 -80.9513 -2.1414 -156.3533 153.4306 -0.7812 95.5376 -26.3476 -141.0269 30.1982 -91.687 153.6336 -126.3336 111.7812 -2.8981 86.4981 -152.6747 -32.4203 153.6828 -85.4899 34.7645 -50.7488 70.0784 -169.6672 -91.2713 158.7016 33.5366 -23.7148 -133.7419 101.0931 132.4509 22.4237 -102.7413 -147.418 -27.2979 93.1215 -36.409 83.7111 -155.8695 84.7928 -155.087 -34.6676 -33.1016 149.1423 89.1179 -88.6381 -158.018 24.2259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3619 LenP2D= 13030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.54D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00223 0.00250 0.00509 0.00795 0.01361 0.02055 0.02322 0.03536 0.04096 0.05273 0.05685 0.05802 0.05872 0.05883 0.05929 0.06903 0.09868 0.10143 0.11400 0.12364 0.13176 0.14308 0.15849 0.15988 0.15991 0.16013 0.16132 0.16203 0.17256 0.17734 0.18526 0.19260 0.21523 0.25214 0.25535 0.26476 0.28770 0.30465 0.31375 0.31441 0.31824 0.32211 0.32482 0.33380 0.33505 0.33553 0.33728 0.33739 0.33780 0.34024 0.34610 0.34806 0.43516 0.46839 0.49835 0.98621 RFO step: Lambda=-2.63887034D-07. 1 2 3 0.00159536 0.00000267 0.00000000 0.00000647 0.00000595 0.00000595 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.90232 2.83861 2.82307 2.66679 2.74820 1.87451 2.34769 2.81672 2.87546 2.85909 2.88028 2.07279 2.88508 2.88651 2.08555 2.09529 2.08791 2.08964 2.08411 2.08534 2.08719 2.08275 2.11900 1.90330 1.98655 2.00844 2.03829 2.11452 2.04287 2.03087 2.01178 2.07556 2.09384 1.99409 1.90747 1.95505 1.81934 1.81031 1.97809 1.99605 2.01017 1.94092 1.89595 1.86590 1.87412 1.87101 1.93403 1.93016 1.93123 1.88831 1.88541 1.89327 2.06406 2.06290 2.15607 1.92371 1.92339 1.91815 1.90810 1.90643 1.88351 1.35744 -0.63869 -2.80596 -3.04114 0.08267 1.21320 -2.98216 -0.80746 -0.05306 -2.65971 2.63842 0.03177 0.64817 -1.47777 2.75036 -0.51251 -2.63845 1.58968 3.06038 0.93444 -1.12061 1.40236 -2.78691 -0.68861 2.59196 -1.59732 0.50098 -1.00087 1.09304 -3.09185 -0.62261 -2.67765 1.44249 0.61224 -1.44280 2.67734 -3.03502 1.19312 -0.96993 -3.04428 -0.93674 1.13682 -0.97206 1.13548 -3.07414 1.09826 -3.07739 -1.00382 0.51191 -2.64848 2.67784 -0.48255 -1.60219 1.52060 -0.00010 -0.00002 0.00012 0.00016 0.00001 -0.00001 0.00002 0.00003 0.00003 0.00006 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00003 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00008 0.00012 0.00018 -0.00027 0.00003 0.00016 -0.00014 0.00008 0.00020 0.00028 0.00003 0.00023 0.00002 0.00000 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00009 -0.00006 -0.00025 0.00038 -0.00011 0.00026 -0.00012 -0.00024 0.00005 0.00028 0.00009 0.00011 -0.00031 -0.00017 0.00020 0.00027 -0.00027 0.00016 -0.00020 0.00023 0.00002 -0.00014 0.00002 -0.00028 0.00014 -0.00001 -0.00018 -0.00006 0.00003 0.00009 0.00015 -0.00012 0.00022 -0.00010 -0.00036 0.00020 -0.00050 -0.00011 0.00043 0.00035 -0.00022 0.00010 0.00004 0.00124 0.00134 -0.00158 -0.00158 -0.00191 0.00033 0.00067 0.00002 0.00036 0.00135 0.00113 0.00104 0.00108 0.00087 0.00077 0.00135 0.00114 0.00104 -0.00070 -0.00078 -0.00076 -0.00072 -0.00080 -0.00078 -0.00090 -0.00099 -0.00096 -0.00101 -0.00075 -0.00064 -0.00094 -0.00067 -0.00057 -0.00114 -0.00088 -0.00077 0.00000 -0.00024 0.00001 0.00005 -0.00019 0.00006 -0.00032 -0.00057 -0.00032 -0.00196 -0.00185 -0.00175 -0.00165 -0.00172 -0.00161 -0.00031 -0.00005 0.00013 0.00024 0.00013 -0.00001 -0.00003 0.00009 0.00002 0.00008 -0.00002 -0.00003 0.00007 -0.00005 -0.00002 0.00012 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00014 0.00033 0.00014 -0.00010 0.00004 0.00018 -0.00019 0.00012 0.00006 -0.00012 0.00010 -0.00003 -0.00008 -0.00012 -0.00015 0.00016 -0.00006 0.00023 0.00003 0.00002 -0.00012 -0.00018 0.00010 0.00016 -0.00025 0.00006 0.00010 0.00004 0.00003 0.00002 -0.00004 -0.00006 0.00010 0.00006 -0.00015 0.00036 -0.00007 -0.00027 0.00006 -0.00086 -0.00094 -0.00106 0.00093 0.00089 -0.00088 -0.00097 -0.00060 0.00003 0.00014 0.00006 0.00017 -0.00004 0.00016 0.00002 -0.00013 0.00007 -0.00007 -0.00025 -0.00005 -0.00019 -0.00317 -0.00324 -0.00311 -0.00314 -0.00321 -0.00307 -0.00305 -0.00312 -0.00299 0.00059 0.00065 0.00047 0.00043 0.00049 0.00031 0.00037 0.00043 0.00025 0.00075 0.00061 0.00082 0.00052 0.00038 0.00059 0.00087 0.00073 0.00094 -0.00037 -0.00040 -0.00045 -0.00049 -0.00030 -0.00034 -0.00029 0.00002 0.00024 0.00043 -0.00014 0.00003 0.00013 -0.00005 0.00011 0.00028 0.00025 0.00000 0.00030 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00010 -0.00017 0.00008 0.00053 -0.00021 0.00031 0.00005 -0.00044 0.00017 0.00034 -0.00003 0.00021 -0.00034 -0.00026 0.00009 0.00012 -0.00011 0.00010 0.00003 0.00029 0.00004 -0.00027 -0.00018 -0.00019 0.00031 -0.00026 -0.00012 0.00004 0.00007 0.00012 0.00017 -0.00018 0.00019 -0.00002 -0.00029 0.00005 -0.00013 -0.00018 0.00016 0.00042 -0.00108 -0.00085 -0.00102 0.00217 0.00223 -0.00246 -0.00254 -0.00251 0.00036 0.00081 0.00008 0.00053 0.00131 0.00130 0.00107 0.00095 0.00094 0.00070 0.00110 0.00109 0.00085 -0.00387 -0.00402 -0.00387 -0.00385 -0.00401 -0.00386 -0.00395 -0.00411 -0.00395 -0.00042 -0.00010 -0.00018 -0.00050 -0.00018 -0.00026 -0.00077 -0.00045 -0.00052 0.00076 0.00037 0.00083 0.00058 0.00019 0.00065 0.00054 0.00016 0.00062 -0.00231 -0.00225 -0.00220 -0.00214 -0.00202 -0.00196 2.90203 2.83863 2.82332 2.66721 2.74806 1.87453 2.34782 2.81667 2.87556 2.85938 2.88053 2.07279 2.88538 2.88650 2.08554 2.09531 2.08790 2.08962 2.08408 2.08536 2.08718 2.08265 2.11883 1.90338 1.98709 2.00824 2.03861 2.11457 2.04244 2.03103 2.01212 2.07553 2.09404 1.99375 1.90721 1.95513 1.81947 1.81020 1.97820 1.99608 2.01046 1.94096 1.89568 1.86572 1.87393 1.87132 1.93377 1.93004 1.93126 1.88839 1.88553 1.89344 2.06388 2.06310 2.15606 1.92342 1.92344 1.91801 1.90792 1.90659 1.88393 1.35636 -0.63954 -2.80698 -3.03897 0.08489 1.21074 -2.98470 -0.80997 -0.05270 -2.65890 2.63850 0.03230 0.64948 -1.47648 2.75143 -0.51156 -2.63752 1.59039 3.06148 0.93552 -1.11976 1.39850 -2.79093 -0.69248 2.58810 -1.60133 0.49712 -1.00482 1.08893 -3.09580 -0.62303 -2.67775 1.44231 0.61174 -1.44298 2.67708 -3.03579 1.19268 -0.97045 -3.04353 -0.93637 1.13765 -0.97148 1.13567 -3.07349 1.09880 -3.07723 -1.00321 0.50959 -2.65073 2.67564 -0.48469 -1.60421 1.51864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000029 0.007806 0.001595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.247609e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 11 11 11 5 6 7 10 7 21 10 6 8 9 7 12 11 10 13 14 15 16 17 18 19 20 1.5358 1.5021 1.4939 1.4112 1.4543 0.9919 1.2423 1.4905 1.5216 1.513 1.5242 1.0969 1.5267 1.5275 1.1036 1.1088 1.1049 1.1058 1.1029 1.1035 1.1045 1.1021 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 1 1 6 6 8 1 1 5 5 7 2 2 2 3 3 6 5 5 5 10 10 13 5 5 5 15 15 16 2 2 4 7 7 7 18 18 19 2 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 21 8 9 8 9 9 7 12 7 12 12 3 6 11 6 11 11 10 13 14 13 14 14 15 16 17 16 17 17 4 8 8 18 19 20 19 20 20 121.4096 109.051 113.8212 115.0753 116.7857 121.1529 117.048 116.36 115.2663 118.9209 119.968 114.2529 109.2898 112.0159 104.2407 103.7229 113.3363 114.3652 115.174 111.2065 108.6298 106.9081 107.3791 107.2009 110.8115 110.5898 110.6511 108.1924 108.026 108.4764 118.2621 118.1955 123.534 110.2206 110.2024 109.9017 109.3262 109.2304 107.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 21 21 21 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 12 12 12 2 2 2 3 3 3 6 6 6 5 5 13 13 14 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 7 7 7 10 10 7 7 7 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 10 10 10 3 6 11 4 8 2 6 11 7 12 7 12 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 2 3 11 2 3 11 2 3 11 18 19 20 18 19 20 18 19 20 2 4 2 4 2 77.7758 -36.5941 -160.7697 -174.2443 4.7364 69.5112 -170.8653 -46.2642 -3.0404 -152.3899 151.1701 1.8205 37.1373 -84.6703 157.5841 -29.3646 -151.1722 91.0822 175.3469 53.5393 -64.2063 80.3494 -159.6782 -39.4547 148.5081 -91.5195 28.704 -57.3459 62.6265 -177.15 -35.6728 -153.4181 82.6484 35.0788 -82.6664 153.4 -173.8939 68.3608 -55.5727 -174.4247 -53.6715 65.1349 -55.695 65.0581 -176.1354 62.9255 -176.3213 -57.5149 29.3302 -151.7469 153.4291 -27.6479 -91.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.0725 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 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AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875742 0.000000 3.693297 2.404600 0.000000 3.956661 2.279300 4.219525 0.000000 1.535840 2.920788 3.152082 3.696853 0.000000 1.502125 2.502397 2.343018 4.147252 1.490544 0.000000 2.571503 1.493906 1.454285 3.649189 2.596574 1.524179 0.000000 2.561617 2.522226 3.293217 2.444023 1.521626 2.565401 2.914345 0.000000 2.572443 4.422000 4.229136 4.971266 1.512967 2.616117 3.942704 2.588084 0.000000 2.929461 1.411202 3.158724 1.242344 2.574075 2.925491 2.533898 1.527478 3.951707 0.000000 3.350318 2.384269 2.490952 4.641150 3.891769 2.563979 1.526717 4.342085 5.176217 3.713721 0.000000 2.205906 3.478162 2.708354 5.236652 2.249045 1.096872 2.213528 3.529405 2.842324 4.008041 2.854033 0.000000 3.036693 3.367106 4.396090 2.583632 2.179049 3.456775 3.939017 1.103628 2.834182 2.128791 5.291308 4.388240 0.000000 3.469578 3.021100 3.130853 2.925582 2.150039 3.068756 3.259370 1.108780 2.874157 2.138770 4.774972 3.883193 1.780767 0.000000 3.009219 4.973731 5.157091 5.084101 2.167410 3.479198 4.757159 2.853005 1.104874 4.255725 5.989025 3.827245 2.654011 3.251292 0.000000 3.496273 4.824402 4.190611 5.328667 2.165309 3.148541 4.284703 2.888911 1.105790 4.324301 5.619192 3.275148 3.211869 2.734883 1.790645 0.000000 2.701876 4.960601 4.592459 5.818998 2.163870 2.743700 4.230101 3.524682 1.102866 4.734494 5.233598 2.577292 3.833614 3.869173 1.786394 1.792223 0.000000 3.832761 3.366316 2.732775 5.639918 4.318399 2.850838 2.170999 5.015997 5.391522 4.624982 1.103517 2.705511 6.005271 5.350178 6.308987 5.762495 5.263748 0.000000 4.275261 2.563458 2.803837 4.696978 4.712229 3.508652 2.171503 4.875932 6.072139 3.973386 1.104495 3.882323 5.824331 5.214885 6.861760 6.438823 6.233765 1.801220 0.000000 3.083946 2.656849 3.429104 4.706300 4.029442 2.803668 2.165910 4.549476 5.314682 3.873659 1.102144 3.148133 5.351103 5.198978 5.998422 5.946360 5.303800 1.798234 1.784274 0.000000 4.500173 2.664931 0.991948 4.466632 4.074025 3.223502 2.010135 4.024137 5.207738 3.585460 2.589367 3.573407 5.105748 3.815030 6.109489 5.145361 5.580629 2.850284 2.499493 3.626126 0.000000 1.3285464 1.1666490 0.8055971 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3618 LenP2D= 12966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.49D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.615012369296 -572.557911462017 0.057100907279 -572.789441318751 -0.231529856733 -572.743963286591 0.045478032160 -572.865815407906 -0.121852121315 -572.893871592453 -0.028056184547 -572.894193112541 -0.000321520088 -572.894364153288 -0.000171040746 -572.894368120291 -0.000003967004 -572.894433429775 -0.000065309484 -572.894433343870 0.000000085906 -572.894433625268 -0.000000281399 -572.894433640215 -0.000000014947 -572.894433647758 -0.000000007542 -572.894433648300 -0.000000000543 -572.894433648342 -0.000000000041 -572.894433648353 -0.000000000012 -572.894433648 17 5.710177896654e+02 -2.685915147039e+03 8.700496113896e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92595496e-01 -6.26083318e-01 2.57260742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004375523 -0.012614865 0.035444011 0.004431068 0.003012849 0.002782535 0.008011611 -0.022617913 -0.021139053 0.002487355 0.068281235 -0.022947188 -0.000800021 -0.001179382 -0.010897454 0.003983297 -0.000234140 -0.007039118 0.002595208 -0.004852566 -0.001414056 -0.012785029 0.011573789 0.009482998 -0.010969567 -0.005935607 -0.004812346 -0.005483825 -0.032363816 0.015193971 0.003570184 -0.003716448 0.018488729 -0.000231900 0.002726592 -0.002754925 0.001673445 -0.002996163 -0.006040822 0.007487188 -0.004265984 -0.001419716 -0.001133424 0.003570640 0.002594544 0.000160811 0.002418676 -0.003377708 0.002590792 -0.002035499 -0.000091375 -0.001413056 -0.003232630 -0.001752024 0.001990681 0.002420497 -0.003740680 -0.001594374 0.000952150 0.000408371 -0.000194921 0.001088585 0.003031307 0.068281235 0.012843341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.913449424599 -572.913518160209 -0.000068735610 -572.913516596995 0.000001563214 -572.913518776102 -0.000002179107 -572.913535548142 -0.000016772039 -572.913535338061 0.000000210080 -572.913535701617 -0.000000363556 -572.913535748346 -0.000000046728 -572.913535758047 -0.000000009701 -572.913535758061 -0.000000000014 -572.913535758083 -0.000000000022 -572.913535758 11 5.703903803623e+02 -2.674340623442e+03 8.647674016315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806506 -18.795957 -18.786892 -18.761170 -10.038820 -10.037077 -9.985383 -9.972892 -9.932558 -9.911082 -9.910416 -1.018454 -0.978685 -0.970346 -0.926615 -0.736705 -0.721446 -0.672619 -0.643312 -0.582103 -0.552342 -0.516342 -0.480108 -0.476286 -0.443959 -0.420697 -0.404240 -0.393329 -0.390393 -0.381739 -0.372170 -0.359108 -0.355617 -0.351002 -0.342572 -0.324586 -0.302692 -0.277542 -0.274525 -0.257109 -0.232901 -0.226679 -0.050845 0.003278 0.023679 0.043280 0.052320 0.082542 0.094697 0.097857 0.103057 0.120287 0.123136 0.127622 0.138124 0.160744 0.167305 0.177515 0.183764 0.192250 0.195631 0.201034 0.215399 0.239689 0.247683 0.251004 0.262799 0.271048 0.291117 0.306720 0.335170 0.343156 0.360439 0.364987 0.385044 0.393521 0.394811 0.427462 0.434736 0.443772 0.452301 0.489202 0.498168 0.512803 0.538443 0.610907 0.621006 0.640323 0.667243 0.729464 0.754514 0.777647 0.803417 0.826391 0.842868 0.853461 0.870176 0.877718 0.906950 0.940109 0.951542 0.975562 0.995962 1.046397 1.055928 1.081915 1.085799 1.104912 1.120204 1.137386 1.154152 1.233814 1.243987 1.310009 1.352439 1.611343 1.638637 1.697302 1.832601 22.330717 22.447023 22.499569 22.600202 22.607579 22.624854 22.641710 41.484305 41.498617 41.526141 41.564942 29.114615 29.117080 29.117913 29.116764 15.961948 15.957615 15.958005 15.954627 15.954369 15.955560 15.954795 2.361518 2.395209 2.524965 2.838939 1.596783 1.824551 1.464799 1.608045 1.865714 1.874014 1.716178 1.448336 1.352049 1.315573 1.447336 1.549492 1.305291 1.624745 1.536016 1.222062 1.458975 1.780383 1.577833 1.769097 1.965195 2.211040 2.253993 1.851946 2.504530 2.356693 2.430601 2.279045 2.081738 2.288957 2.017181 2.051225 1.278275 1.415997 1.420671 1.593853 1.820316 1.506816 1.160183 1.326152 1.680941 1.170405 1.384457 1.546488 1.532389 1.446277 1.694293 1.571935 1.402015 1.427701 1.593063 1.537807 1.866680 1.608654 2.279266 1.841261 1.679559 2.011542 2.230408 2.344244 1.520363 2.803316 2.012244 2.059281 2.125186 1.878550 2.306328 1.971742 2.547982 2.440596 2.252762 2.264690 2.355735 2.526279 2.357634 2.606941 2.642100 2.693660 2.755029 3.011340 2.806173 2.904836 3.042592 2.861183 2.809313 2.790633 3.015460 2.859735 2.785604 2.618564 2.635581 2.661720 2.785100 2.751183 2.855151 2.910131 2.625608 2.988262 2.768630 3.011251 5.159866 5.208955 5.216270 5.252895 57.418147 57.402454 57.413123 57.389404 57.388835 57.398890 57.374323 105.848587 105.845605 105.848522 105.841764 5.703903803623D+02 PT2108.600S Thu Mar 8 14:17:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.284879 -0.256801 -0.447883 -0.180665 0.431156 -0.268478 0.315265 -0.619573 -0.786970 0.186694 -0.739937 0.277641 0.275452 0.261248 0.234330 0.234475 0.246580 0.245776 0.245529 0.259304 0.371735 0.00000 -10.03708 -9.98538 -9.97289 -9.93256 -9.91108 -9.91042 -1.01845 -0.97869 -0.97035 -0.92661 -0.73670 -0.72145 -0.67262 -0.64331 -0.58210 -0.55234 -0.51634 -0.48011 -0.47629 -0.44396 -0.42070 -0.40424 -0.39333 -0.39039 -0.38174 -0.37217 -0.35911 -0.35562 -0.35100 -0.34257 -0.32459 -0.30269 -0.27754 -0.27452 -0.25711 -0.23290 -0.22668 -0.05085 0.00328 0.02368 0.04328 0.05232 0.08254 0.09470 0.09786 0.10306 0.12029 0.12314 0.12762 0.13812 0.16074 0.16730 0.17752 0.18376 0.19225 0.19563 0.20103 0.21540 0.23969 0.24768 0.25100 0.26280 0.27105 0.29112 0.30672 0.33517 0.34316 0.36044 0.36499 0.38504 0.39352 0.39481 0.42746 0.43474 0.44377 0.45230 0.48920 0.49817 0.51280 0.53844 0.61091 0.62101 0.64032 0.66724 0.72946 0.75451 0.77765 0.80342 0.82639 0.84287 0.85346 0.87018 0.87772 0.90695 0.94011 0.95154 0.97556 0.99596 1.04640 1.05593 1.08192 1.08580 1.10491 1.12020 1.13739 1.15415 1.23381 1.24399 1.31001 1.35244 1.61134 1.63864 1.69730 1.83260 22.33072 22.44702 22.49957 22.60020 22.60758 22.62485 22.64171 41.48430 41.49862 41.52614 41.56494 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 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-0.23143 0.23441 0.07232 0.21961 0.70126 0.08760 -0.85862 -1.12567 1.08491 -0.88452 0.10607 -0.55913 -0.39300 -0.07672 -0.50429 0.06016 0.02840 0.23500 -0.18762 -0.36729 0.05542 -0.00313 0.11971 -0.06291 -0.15174 0.07412 -0.45159 0.04268 0.06335 0.22835 -0.37278 -0.02947 0.03282 0.00174 -0.04566 0.00651 0.00481 0.03392 -0.01665 0.00829 0.01540 0.01294 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13276 0.85890 0.97782 0.97605 1.14219 1.22397 0.93380 0.36453 0.39289 0.29017 1.13244 0.85920 0.95369 0.89731 1.17270 0.99107 1.24772 0.34817 0.17134 0.45018 1.13235 0.85941 0.94590 0.91531 1.09684 1.32479 1.02021 0.31386 0.52221 0.29476 1.13255 0.85912 0.98037 0.85200 1.28858 1.06248 1.02066 0.42792 0.22090 0.36203 1.17446 0.81396 0.76385 0.41879 0.91134 0.89849 0.71304 -0.04129 -0.06679 0.01377 1.17436 0.81395 0.75699 0.58769 0.87781 0.95068 0.75878 0.02035 0.19019 0.09419 1.17465 0.81387 0.77294 0.42365 0.94904 0.73100 0.75029 0.09195 0.05433 0.00805 1.17421 0.81414 0.72846 0.66205 0.88167 0.89382 0.93356 0.15435 0.11023 0.19421 1.17420 0.81431 0.72510 0.71894 0.87495 0.92971 0.92840 0.14724 0.22460 0.21424 1.17466 0.81396 0.80592 0.24639 0.84574 0.84466 0.73403 0.14843 0.02233 0.14998 1.17419 0.81430 0.72637 0.69317 0.88978 0.91854 0.92586 0.17933 0.17225 0.21889 0.51314 0.23896 0.50493 0.24100 0.50090 0.24725 0.50727 0.26044 0.50594 0.26928 0.50761 0.25222 0.50688 0.27020 0.50648 0.25566 0.50488 0.23076 0.48185 0.15363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.293071 -0.223822 -0.425658 -0.206610 0.400377 -0.224999 0.230232 -0.546691 -0.751682 0.213910 -0.712682 0.247903 0.254064 0.251848 0.232283 0.224775 0.240168 0.222923 0.237853 0.264357 0.364523 0.00000 -2.35648245e-01 -1.60468879e+00 -1.05146344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5990 -4.0787 -2.6726 4.9130 -53.8978 -72.7138 -67.7668 -6.9754 0.6012 -2.6053 10.8950 -7.9210 -2.9740 -6.9754 0.6012 -2.6053 9.3944 -28.9400 -4.9956 -9.1112 -4.1352 -13.0007 10.2227 11.8791 -1.8128 -4.2615 -896.2379 -854.4638 -274.5102 -13.0507 -49.0409 -9.1836 -12.9655 -17.9094 1.1898 -284.1560 -190.4071 -179.8478 7.5493 -6.7739 -4.1291 0 -572.9135358 9.511E-9 5.495E-5 8.1001704,-5.8891016,-2.2110688,-5.1860022,0.4469922,-1.9369556 C01 [X(C7H10O4)] -0.2356482 -1.6046888 -1.0514634 @ -0.000096828 0.000018825 -0.000107441 0.000159485 0.000026346 0.000103033 0.000005048 0.000010430 -0.000002683 0.000030268 0.000021246 -0.000001375 0.000128840 -0.000048540 0.000116857 -0.000011312 0.000024034 0.000037141 -0.000041975 -0.000146305 -0.000011753 -0.000041363 0.000048389 -0.000033184 -0.000086289 -0.000023914 -0.000045632 -0.000178534 0.000057678 -0.000041468 0.000058088 0.000033174 0.000049882 0.000007278 0.000003314 -0.000022672 0.000026827 0.000003848 0.000040759 0.000020659 -0.000010889 -0.000012169 0.000016691 -0.000005704 0.000018909 0.000005633 0.000046843 -0.000010151 0.000015289 -0.000003358 -0.000051730 0.000007096 -0.000015152 -0.000004077 -0.000006369 -0.000008293 -0.000005819 -0.000015959 -0.000049567 -0.000022230 -0.000002572 0.000017594 0.000005805 148.0725 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000261528 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2360.inp" -scrdir="/scratch/" chk=000261528-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 000261528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000120 0.031262 0.008015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.317018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.2693302397 130 304 130 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875743 0.000000 3.693297 2.404600 0.000000 3.956660 2.279300 4.219524 0.000000 1.535840 2.920788 3.152083 3.696853 0.000000 1.502125 2.502398 2.343019 4.147251 1.490544 0.000000 2.571504 1.493906 1.454285 3.649189 2.596574 1.524180 0.000000 2.561617 2.522226 3.293216 2.444023 1.521626 2.565400 2.914344 0.000000 2.572442 4.422000 4.229136 4.971265 1.512966 2.616117 3.942704 2.588083 0.000000 2.929461 1.411203 3.158724 1.242343 2.574074 2.925491 2.533899 1.527477 3.951706 0.000000 3.350318 2.384269 2.490952 4.641149 3.891769 2.563980 1.526716 4.342084 5.176217 3.713722 0.000000 2.205906 3.478163 2.708355 5.236652 2.249046 1.096873 2.213529 3.529405 2.842324 4.008041 2.854033 0.000000 3.036692 3.367106 4.396090 2.583632 2.179048 3.456774 3.939017 1.103628 2.834181 2.128790 5.291308 4.388240 0.000000 3.469577 3.021101 3.130854 2.925582 2.150039 3.068756 3.259370 1.108780 2.874157 2.138770 4.774972 3.883194 1.780767 0.000000 3.009218 4.973731 5.157091 5.084101 2.167410 3.479197 4.757160 2.853005 1.104875 4.255724 5.989025 3.827245 2.654010 3.251292 0.000000 3.496273 4.824403 4.190611 5.328667 2.165309 3.148542 4.284704 2.888911 1.105791 4.324301 5.619192 3.275148 3.211869 2.734884 1.790645 0.000000 2.701875 4.960602 4.592459 5.818998 2.163870 2.743700 4.230101 3.524682 1.102865 4.734493 5.233598 2.577292 3.833613 3.869172 1.786394 1.792222 0.000000 3.832761 3.366316 2.732775 5.639918 4.318400 2.850838 2.170999 5.015996 5.391522 4.624982 1.103517 2.705511 6.005271 5.350178 6.308987 5.762495 5.263748 0.000000 4.275262 2.563458 2.803837 4.696978 4.712229 3.508652 2.171503 4.875932 6.072139 3.973387 1.104495 3.882323 5.824331 5.214886 6.861760 6.438824 6.233765 1.801219 0.000000 3.083946 2.656850 3.429105 4.706300 4.029443 2.803668 2.165910 4.549476 5.314682 3.873660 1.102144 3.148133 5.351104 5.198979 5.998422 5.946360 5.303801 1.798234 1.784275 0.000000 4.500173 2.664931 0.991948 4.466632 4.074026 3.223502 2.010135 4.024137 5.207738 3.585461 2.589367 3.573408 5.105748 3.815030 6.109490 5.145362 5.580629 2.850283 2.499492 3.626126 0.000000 C7H10O4 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 0 148.0725 AuxInfo=1/0/N:9,11,8,10,6,5,7,4,3,2,1/CRV:4.3,8.1/rA:21OOOO1CCCCCC3CHHHHHHHHHH/rB:;;;s1;s1s5;s2s3s6;s5;s5;s2s4s8;s7;s6;s8;s8;s9;s9;s9;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3285467 1.1666490 0.8055972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3618 LenP2D= 12966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.49D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.636458049388 -572.529886985643 0.106571063745 -572.785299025635 -0.255412039992 -572.774920141201 0.010378884434 -572.880580899992 -0.105660758791 -572.912667728963 -0.032086828970 -572.913060615007 -0.000392886045 -572.913385588945 -0.000324973938 -572.913393871652 -0.000008282706 -572.913569589938 -0.000175718286 -572.913569861400 -0.000000271462 -572.913569976583 -0.000000115182 -572.913570042127 -0.000000065545 -572.913570064095 -0.000000021967 -572.913570065283 -0.000000001188 -572.913570065452 -0.000000000169 -572.913570065481 -0.000000000029 -572.913570065475 0.000000000006 -572.913570065 18 5.703901837070e+02 -2.674340456833e+03 8.647673728205e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.06D+02 4.55D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 5.22D+01 1.27D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 2.10D-01 6.68D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 7.98D-05 9.47D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 5.10D-09 8.19D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 3.13D-13 5.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.548 6.206 91.166 2.542 -0.766 68.881 135.606 15.551 161.190 3.198 -7.285 128.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.200S Thu Mar 8 14:20:38 2018 -18.80652 -18.79596 -18.78689 -18.76117 -10.03883 -10.03708 -9.98538 -9.97291 -9.93255 -9.91109 -9.91042 -1.01846 -0.97869 -0.97034 -0.92662 -0.73670 -0.72145 -0.67262 -0.64332 -0.58210 -0.55234 -0.51634 -0.48011 -0.47629 -0.44396 -0.42069 -0.40424 -0.39333 -0.39039 -0.38174 -0.37217 -0.35911 -0.35562 -0.35100 -0.34257 -0.32459 -0.30269 -0.27754 -0.27453 -0.25711 -0.23290 -0.22668 -0.05085 0.00327 0.02368 0.04327 0.05232 0.08255 0.09470 0.09785 0.10305 0.12029 0.12314 0.12762 0.13812 0.16074 0.16730 0.17751 0.18376 0.19225 0.19563 0.20103 0.21540 0.23969 0.24768 0.25100 0.26280 0.27105 0.29108 0.30671 0.33517 0.34314 0.36042 0.36499 0.38504 0.39352 0.39480 0.42746 0.43471 0.44376 0.45230 0.48917 0.49812 0.51278 0.53842 0.61090 0.62101 0.64032 0.66722 0.72945 0.75448 0.77764 0.80342 0.82640 0.84287 0.85342 0.87018 0.87771 0.90695 0.94012 0.95153 0.97556 0.99596 1.04642 1.05593 1.08192 1.08580 1.10492 1.12021 1.13740 1.15416 1.23381 1.24399 1.31001 1.35244 1.61135 1.63865 1.69732 1.83257 22.33071 22.44702 22.49957 22.60020 22.60758 22.62486 22.64171 41.48431 41.49862 41.52614 41.56494 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.293076 -0.223692 -0.425588 -0.206596 0.400277 -0.224910 0.229907 -0.546421 -0.751724 0.213825 -0.712679 0.247908 0.254007 0.251799 0.232317 0.224806 0.240174 0.222929 0.237848 0.264360 0.364529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.293076 -0.223692 -0.061059 -0.206596 0.400277 0.022998 0.229907 -0.040615 -0.054427 0.213825 0.012459 0.00000 1.32761030e-01 -1.62623985e+00 1.03638218e+00 9.25482660e+01 6.20612193e+00 9.11655916e+01 2.54161565e+00 -7.65997980e-01 6.88805018e+01 -13.7738 -0.0010 -0.0009 -0.0008 13.4771 18.2399 74.5406 94.1391 133.3752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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