Gaussian 09 GINC-KIMIK2070 CBGUSER 000027010 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.08500000000001 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21487.inp" -scrdir="/scratch/" chk=000027010.chk nprocshared=4 mem=3GB #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 000027010 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 6 7 5 8 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.4415 1.4417 1.5271 1.5258 1.5312 1.5272 1.5256 1.5311 1.5113 1.0968 1.0944 1.0969 1.0944 1.0946 1.0959 1.096 1.0948 1.0954 1.0962 1.096 1.096 1.0947 1.0948 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 4 4 6 1 1 1 5 5 8 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 6 7 6 7 7 5 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 109.5744 106.3218 108.5833 107.6456 111.966 111.9555 110.1485 106.3306 108.5864 107.6393 111.9628 111.9481 110.1537 102.6616 111.0277 113.5267 109.2077 112.9684 107.4117 102.6697 111.0254 113.5279 109.2122 112.9652 107.4042 111.5459 110.8736 110.8723 108.5963 108.5548 106.2129 111.4767 111.475 110.6738 108.4443 108.4388 106.1328 110.8818 110.8839 111.5502 106.2121 108.587 108.5397 111.4877 111.4632 110.6778 108.4389 108.4439 106.1294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 3 3 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 4 6 7 5 8 9 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 12 13 4 12 13 4 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 13 3 12 13 3 12 13 -11.3224 -131.9635 108.8081 -11.1437 -131.7877 108.9795 29.1576 -87.433 151.4349 147.5932 31.0026 -90.1295 -88.1395 155.27 34.1378 178.9327 -59.9024 57.8216 61.8481 -176.987 -59.263 -63.4213 57.7436 175.4676 -179.4546 -58.1133 59.7651 -62.9545 58.3868 176.2651 62.3208 -176.3379 -58.4595 29.0511 -87.5481 151.3305 147.4941 30.8949 -90.2265 -88.2398 155.161 34.0396 -59.907 57.8284 178.9313 -177.0026 -59.2671 61.8357 57.7362 175.4717 -63.4255 -179.4495 -58.1157 59.7535 -62.9466 58.3872 176.2563 62.323 -176.3432 -58.4741 -34.7525 83.1366 -157.4118 83.1332 -158.9776 -39.5261 -157.4068 -39.5176 79.934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 18382 LenC2= 3688 LenP2D= 13334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00354 0.00418 0.00426 0.00650 0.00779 0.03221 0.03337 0.03780 0.04179 0.04989 0.05306 0.05506 0.05510 0.05607 0.05614 0.05654 0.05673 0.05674 0.05691 0.05967 0.06334 0.06985 0.07114 0.08109 0.08852 0.09185 0.10135 0.13517 0.14617 0.15337 0.15707 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16031 0.16235 0.18294 0.18832 0.23084 0.26268 0.28886 0.29319 0.29793 0.29825 0.30048 0.33838 0.34034 0.34062 0.34110 0.34120 0.34127 0.34135 0.34152 0.34182 0.34199 0.34267 0.34272 0.34282 0.34313 0.34410 0.34779 0.35809 0.37910 RFO step: Lambda=-1.01335981D-06. 1 2 3 0.00184872 0.00000334 0.00000000 0.00000324 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.83846 2.83853 2.94044 2.90742 2.92084 2.94048 2.90748 2.92079 2.92188 2.08991 2.08597 2.08990 2.08597 2.09055 2.08696 2.08609 2.09070 2.08739 2.08616 2.08695 2.08609 2.09055 2.09070 2.08738 2.08616 1.93391 1.82144 1.87172 1.88377 1.98027 1.95713 1.94092 1.82159 1.87195 1.88347 1.98008 1.95722 1.94095 1.81092 1.91977 1.95289 1.92833 1.96594 1.88580 1.81103 1.91977 1.95282 1.92832 1.96592 1.88579 1.93433 1.92605 1.92596 1.89095 1.89840 1.88703 1.93698 1.93814 1.91477 1.89390 1.89417 1.88452 1.92610 1.92597 1.93427 1.88704 1.89097 1.89836 1.93701 1.93807 1.91477 1.89397 1.89418 1.88450 -0.19774 -2.30344 1.88705 -0.19551 -2.30118 1.88932 0.51298 -1.54994 2.63707 2.54456 0.48164 -1.61453 -1.52151 2.69875 0.60258 3.12133 -1.06714 1.01734 1.11952 -3.06894 -0.98447 -1.10605 0.98867 3.07314 3.03441 -1.14054 0.94131 -1.25216 0.85608 2.93792 0.98592 3.09416 -1.10718 0.51167 -1.55130 2.63577 2.54353 0.48056 -1.61555 -1.52259 2.69762 0.60151 -1.06719 1.01733 3.12125 -3.06923 -0.98470 1.11921 0.98840 3.07292 -1.10635 3.03454 -1.14036 0.94141 -1.25198 0.85631 2.93807 0.98594 3.09423 -1.10719 -0.63380 1.42326 -2.74914 1.42320 -2.80294 -0.69214 -2.74916 -0.69211 1.41868 0.00016 0.00016 -0.00029 -0.00002 -0.00009 -0.00029 -0.00002 -0.00008 0.00009 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00004 0.00000 0.00004 0.00001 0.00003 0.00004 -0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00001 0.00005 -0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00005 -0.00002 -0.00001 0.00005 -0.00005 0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00005 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00008 0.00000 -0.00004 -0.00001 -0.00006 0.00007 0.00008 -0.00003 -0.00006 -0.00002 -0.00005 0.00008 0.00000 0.00004 -0.00006 -0.00004 -0.00001 0.00007 0.00008 -0.00003 -0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00006 0.00000 0.00003 -0.00002 -0.00006 -0.00002 -0.00008 0.00082 0.00081 -0.00073 -0.00026 -0.00002 -0.00073 -0.00026 -0.00003 -0.00033 -0.00011 -0.00011 -0.00011 -0.00011 -0.00030 0.00006 -0.00001 -0.00012 -0.00004 -0.00008 0.00006 -0.00001 -0.00030 -0.00012 -0.00004 -0.00008 -0.00049 -0.00015 -0.00041 -0.00030 0.00017 0.00074 -0.00014 -0.00015 -0.00041 -0.00029 0.00018 0.00073 -0.00014 0.00003 0.00073 0.00026 -0.00027 0.00014 -0.00083 0.00003 0.00073 0.00027 -0.00027 0.00014 -0.00083 0.00048 0.00040 -0.00006 -0.00012 -0.00008 -0.00066 0.00062 0.00055 0.00007 -0.00048 -0.00026 -0.00055 0.00040 -0.00006 0.00048 -0.00066 -0.00012 -0.00008 0.00062 0.00055 0.00007 -0.00048 -0.00026 -0.00055 -0.00025 -0.00018 0.00038 -0.00033 -0.00026 0.00030 0.00075 0.00070 0.00108 0.00025 0.00020 0.00058 0.00083 0.00077 0.00115 -0.00202 -0.00160 -0.00220 -0.00168 -0.00126 -0.00186 -0.00271 -0.00229 -0.00289 -0.00170 -0.00152 -0.00181 -0.00166 -0.00147 -0.00176 -0.00094 -0.00075 -0.00105 0.00080 0.00075 0.00112 0.00030 0.00025 0.00062 0.00087 0.00082 0.00120 -0.00158 -0.00218 -0.00201 -0.00124 -0.00184 -0.00166 -0.00226 -0.00286 -0.00269 -0.00174 -0.00156 -0.00185 -0.00170 -0.00152 -0.00181 -0.00098 -0.00080 -0.00109 -0.00114 -0.00040 -0.00155 -0.00039 0.00035 -0.00081 -0.00154 -0.00080 -0.00196 0.00040 0.00039 -0.00080 0.00003 -0.00050 -0.00081 0.00002 -0.00050 0.00035 0.00019 0.00019 0.00019 0.00019 0.00014 0.00004 0.00014 0.00012 0.00020 0.00010 0.00005 0.00015 0.00014 0.00012 0.00020 0.00010 -0.00022 -0.00003 0.00059 -0.00012 -0.00007 -0.00011 -0.00021 -0.00004 0.00057 -0.00008 -0.00007 -0.00011 -0.00022 0.00002 -0.00061 0.00044 0.00022 0.00020 -0.00027 0.00001 -0.00061 0.00045 0.00022 0.00021 -0.00027 0.00003 0.00022 -0.00014 0.00002 0.00005 -0.00018 0.00003 0.00022 -0.00042 0.00003 0.00013 0.00001 0.00021 -0.00014 0.00003 -0.00019 0.00002 0.00005 0.00004 0.00023 -0.00043 0.00003 0.00013 0.00001 -0.00007 -0.00026 -0.00026 -0.00022 -0.00040 -0.00041 0.00019 0.00021 0.00068 0.00085 0.00087 0.00133 0.00040 0.00042 0.00089 -0.00166 -0.00147 -0.00165 -0.00195 -0.00177 -0.00195 -0.00156 -0.00138 -0.00156 0.00098 0.00120 0.00108 0.00082 0.00104 0.00091 0.00046 0.00068 0.00056 0.00028 0.00032 0.00078 0.00091 0.00094 0.00140 0.00046 0.00049 0.00095 -0.00151 -0.00170 -0.00170 -0.00179 -0.00197 -0.00197 -0.00140 -0.00158 -0.00158 0.00096 0.00118 0.00106 0.00081 0.00102 0.00090 0.00045 0.00066 0.00054 -0.00044 -0.00105 -0.00110 -0.00105 -0.00166 -0.00170 -0.00110 -0.00171 -0.00176 0.00122 0.00120 -0.00153 -0.00023 -0.00053 -0.00154 -0.00025 -0.00052 0.00002 0.00008 0.00008 0.00008 0.00008 -0.00016 0.00010 0.00013 0.00000 0.00016 0.00002 0.00011 0.00013 -0.00016 0.00000 0.00016 0.00002 -0.00071 -0.00017 0.00018 -0.00041 0.00010 0.00063 -0.00036 -0.00019 0.00015 -0.00038 0.00011 0.00062 -0.00036 0.00005 0.00012 0.00070 -0.00005 0.00034 -0.00110 0.00004 0.00012 0.00071 -0.00005 0.00035 -0.00110 0.00051 0.00062 -0.00020 -0.00010 -0.00002 -0.00084 0.00065 0.00077 -0.00036 -0.00044 -0.00014 -0.00054 0.00062 -0.00019 0.00051 -0.00085 -0.00010 -0.00003 0.00065 0.00079 -0.00036 -0.00045 -0.00014 -0.00054 -0.00032 -0.00043 0.00012 -0.00055 -0.00066 -0.00011 0.00094 0.00091 0.00176 0.00110 0.00107 0.00191 0.00122 0.00120 0.00204 -0.00368 -0.00307 -0.00385 -0.00363 -0.00302 -0.00380 -0.00427 -0.00366 -0.00444 -0.00072 -0.00032 -0.00073 -0.00084 -0.00043 -0.00085 -0.00048 -0.00008 -0.00049 0.00108 0.00106 0.00190 0.00120 0.00119 0.00203 0.00133 0.00131 0.00215 -0.00310 -0.00388 -0.00370 -0.00302 -0.00381 -0.00363 -0.00366 -0.00444 -0.00427 -0.00078 -0.00038 -0.00079 -0.00090 -0.00050 -0.00091 -0.00054 -0.00014 -0.00055 -0.00158 -0.00145 -0.00266 -0.00144 -0.00131 -0.00251 -0.00264 -0.00251 -0.00372 2.83968 2.83974 2.93891 2.90718 2.92032 2.93894 2.90723 2.92027 2.92191 2.08999 2.08605 2.08998 2.08605 2.09039 2.08706 2.08622 2.09071 2.08754 2.08618 2.08706 2.08623 2.09039 2.09070 2.08754 2.08618 1.93321 1.82126 1.87190 1.88336 1.98038 1.95775 1.94056 1.82140 1.87211 1.88309 1.98019 1.95784 1.94059 1.81097 1.91989 1.95359 1.92828 1.96628 1.88471 1.81107 1.91989 1.95353 1.92826 1.96626 1.88469 1.93483 1.92667 1.92576 1.89085 1.89837 1.88619 1.93763 1.93892 1.91442 1.89346 1.89404 1.88399 1.92672 1.92578 1.93479 1.88619 1.89087 1.89833 1.93766 1.93885 1.91441 1.89352 1.89405 1.88396 -0.19806 -2.30388 1.88717 -0.19606 -2.30184 1.88921 0.51392 -1.54903 2.63883 2.54565 0.48271 -1.61262 -1.52029 2.69995 0.60462 3.11765 -1.07020 1.01348 1.11589 -3.07197 -0.98828 -1.11032 0.98501 3.06870 3.03369 -1.14086 0.94057 -1.25300 0.85564 2.93707 0.98544 3.09408 -1.10768 0.51274 -1.55024 2.63767 2.54473 0.48175 -1.61352 -1.52126 2.69894 0.60367 -1.07029 1.01345 3.11755 -3.07225 -0.98851 1.11558 0.98474 3.06848 -1.11062 3.03375 -1.14074 0.94061 -1.25288 0.85581 2.93716 0.98540 3.09409 -1.10774 -0.63538 1.42181 -2.75179 1.42176 -2.80424 -0.69465 -2.75180 -0.69462 1.41497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000052 0.007887 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.897135e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 4 6 7 5 8 9 5 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.502 1.5021 1.556 1.5385 1.5456 1.556 1.5386 1.5456 1.5462 1.1059 1.1038 1.1059 1.1038 1.1063 1.1044 1.1039 1.1064 1.1046 1.1039 1.1044 1.1039 1.1063 1.1064 1.1046 1.104 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 4 4 6 1 1 1 5 5 8 2 2 2 5 5 10 3 3 3 4 4 12 2 2 2 14 14 15 2 2 2 17 17 18 3 3 3 20 20 21 3 3 3 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 4 6 7 6 7 7 5 8 9 8 9 9 5 10 11 10 11 11 4 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.8051 104.3605 107.2417 107.9323 113.4612 112.1352 111.2066 104.3693 107.2551 107.9146 113.4502 112.1404 111.2081 103.7579 109.9946 111.8925 110.4849 112.6398 108.0485 103.7642 109.9949 111.8884 110.4844 112.6388 108.0478 110.8288 110.3546 110.3495 108.3434 108.77 108.1189 110.981 111.0475 109.7085 108.5126 108.5281 107.9753 110.3575 110.3502 110.8257 108.1193 108.3445 108.7679 110.9824 111.0432 109.7081 108.5166 108.5287 107.974 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 3 2 2 2 1 1 1 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 2 2 2 10 10 10 11 11 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 4 6 7 5 8 9 5 10 11 5 10 11 5 10 11 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 12 13 4 12 13 4 12 13 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 12 13 3 12 13 3 12 -11.3296 -131.9776 108.12 -11.2017 -131.848 108.25 29.3914 -88.8052 151.0932 145.7925 27.5959 -92.5057 -87.1763 154.6271 34.5255 178.839 -61.1423 58.2891 64.1438 -175.8375 -56.4061 -63.3722 56.6465 176.0779 173.8589 -65.348 53.9329 -71.7435 49.0496 168.3305 56.4892 177.2822 -63.4368 29.3164 -88.8831 151.0187 145.7334 27.5339 -92.5643 -87.238 154.5625 34.4643 -61.1455 58.2888 178.8345 -175.8537 -56.4194 64.1263 56.6309 176.0651 -63.3892 173.8662 -65.3377 53.9387 -71.7333 49.0629 168.3392 56.4901 177.2862 -63.4374 -36.3139 81.5466 -157.5139 81.5431 -160.5964 -39.657 -157.5154 -39.6549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-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 = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 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3.503711 5.701623 5.128839 5.277356 4.529958 2.869154 3.835505 1.753069 0.000000 3.374069 4.366007 2.180008 4.209566 2.815233 5.655396 4.876927 1.094653 2.796619 4.701670 4.949398 2.834418 2.985370 6.484531 6.049061 5.704142 5.788862 4.303816 5.312910 1.778833 1.778357 0.000000 3.366919 4.199857 2.184200 3.739373 2.827760 4.981579 5.403459 2.788171 1.094768 3.559452 4.692281 3.674661 2.548840 5.793340 5.574487 4.535894 6.185505 5.313651 5.948471 3.121083 3.810821 2.633139 0.000000 2.656723 3.185230 2.184366 2.915948 2.792032 3.521551 4.643413 3.470405 1.095389 2.430340 3.953290 3.850525 2.861582 4.309853 4.166244 2.875972 5.315932 4.913322 5.149247 3.740445 4.322065 3.815454 1.776791 0.000000 2.658183 3.827732 2.175113 4.028628 3.486043 4.318686 5.038347 2.745711 1.096173 3.912450 5.113278 4.303717 3.727333 5.317330 4.599565 3.841306 5.948984 5.147626 5.276083 2.523992 3.737349 3.142291 1.777484 1.751747 0.000000 2.5262817 1.2942466 1.2257561 -9.87053 -9.87053 -9.87049 -9.87049 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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 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 -18.73822 -9.94269 -9.94267 -9.88629 -9.88617 -9.87053 -9.87053 -9.87049 -9.87049 -0.94658 -0.72895 -0.72204 -0.65321 -0.62048 -0.61194 -0.56483 -0.51803 -0.47777 -0.43440 -0.42271 -0.39361 -0.37676 -0.37624 -0.36419 -0.35481 -0.34572 -0.33542 -0.32224 -0.31247 -0.30670 -0.30329 -0.28896 -0.27474 -0.27367 -0.25554 -0.18594 0.07519 0.09298 0.10077 0.11335 0.11533 0.12083 0.12862 0.13265 0.13936 0.14607 0.15720 0.16252 0.16518 0.17147 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3.861135 3.516061 4.035566 2.815540 1.103950 4.302506 5.094234 4.338858 3.758453 3.909679 5.131398 3.236020 2.587261 3.799387 1.794141 1.786472 0.000000 2.702806 4.108330 2.183808 4.532912 3.538338 5.126392 4.613979 1.104368 2.768916 5.017656 5.429734 3.694502 4.087257 6.129465 5.198075 5.169790 5.704961 4.356241 4.587264 0.000000 2.678747 3.604000 2.183373 3.889988 2.816880 4.971961 3.638877 1.103913 3.504514 4.697470 4.507832 2.452973 3.546623 5.781991 5.168053 5.318168 4.668865 3.025346 3.792937 1.787888 0.000000 3.427096 4.484061 2.191189 4.306031 2.885626 5.757865 4.990773 1.106274 2.831227 4.815221 5.050188 2.879499 3.064794 6.610349 6.129225 5.783687 5.974331 4.456525 5.312763 1.792345 1.796745 0.000000 3.438620 4.359418 2.199447 3.888601 2.933076 5.136061 5.549207 2.780338 1.106350 3.744563 4.853605 3.749506 2.660168 5.977179 5.706928 4.672606 6.393356 5.452982 6.009191 3.075059 3.814209 2.615010 0.000000 2.767041 3.310458 2.198892 2.926996 2.754485 3.682081 4.766503 3.509776 1.104595 2.439586 3.964069 3.823279 2.758283 4.460434 4.359000 3.029530 5.454572 5.002509 5.263714 3.800555 4.355683 3.825971 1.794532 0.000000 2.652967 3.862191 2.181386 4.036387 3.516126 4.305301 5.094318 2.815561 1.103951 3.910665 5.132168 4.338752 3.758201 5.315782 4.589637 3.796882 6.009785 5.262842 5.268315 2.587230 3.799340 3.236231 1.794147 1.786456 0.000000 2.4558651 1.2340356 1.1731191 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= 121 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 18382 LenC2= 3688 LenP2D= 13244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.12D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.849233654838 -388.944619642632 -0.095385987794 -389.135814401731 -0.191194759099 -389.137132809171 -0.001318407441 -389.140866467631 -0.003733658460 -389.140923585974 -0.000057118343 -389.140925817163 -0.000002231189 -389.141321081358 -0.000395264195 -389.141321549351 -0.000000467993 -389.141321519507 0.000000029844 -389.141321627958 -0.000000108450 -389.141321629757 -0.000000001799 -389.141321629942 -0.000000000186 -389.141321629939 0.000000000003 -389.141321630 14 3.877031323914e+02 -1.939786307024e+03 6.458321229522e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29235479. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94520470e-05 -6.78654139e-05 -7.04324846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000018926 -0.000045117 0.022825890 0.032881813 0.000249489 -0.001593410 -0.032771226 -0.000279159 -0.001650979 0.003781110 -0.007751149 -0.011383445 -0.003792772 0.007807382 -0.011417192 0.000826696 -0.004439376 0.005568838 0.002615523 0.006183186 0.000478681 -0.000957150 0.004582740 0.005652038 -0.002589017 -0.006246832 0.000520721 0.002541664 -0.006596802 0.000494050 0.004645790 0.002632680 -0.002128892 -0.002529896 0.006527295 0.000485735 -0.004644948 -0.002637996 -0.002105080 0.005629561 0.000246823 -0.003851054 0.002617855 0.002866776 0.005186862 -0.003367378 -0.005115938 -0.002210697 0.006305813 0.000473064 -0.003637131 -0.004401455 0.003742575 -0.003871167 0.001711150 -0.001038173 0.005533514 -0.002595297 -0.002839740 0.005131076 0.003374211 0.005074980 -0.002211312 -0.005626063 -0.000253476 -0.003850057 -0.006309135 -0.000451567 -0.003629066 0.004384187 -0.003744376 -0.003858140 -0.001712110 0.001052712 0.005520217 0.032881813 0.007290149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -389.149616736451 -389.149644708419 -0.000027971968 -389.149640229145 0.000004479274 -389.149647463562 -0.000007234417 -389.149647592113 -0.000000128551 -389.149647593276 -0.000000001163 -389.149647593300 -0.000000000025 -389.149647593309 -0.000000000008 -389.149647593 8 3.870517881361e+02 -1.920187771912e+03 6.365203791831e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29233769. IVT= 64716 IEndB= 64716 NGot= 402653184 MDV= 374437213 LenX= 374437213 LenY= 374421888 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.735057 -9.947151 -9.947137 -9.893140 -9.893058 -9.876054 -9.876044 -9.875954 -9.875951 -0.909272 -0.719776 -0.709849 -0.648484 -0.616233 -0.609828 -0.563879 -0.502836 -0.470906 -0.425738 -0.413714 -0.388389 -0.374397 -0.373830 -0.362308 -0.349456 -0.345339 -0.333476 -0.322552 -0.307176 -0.304984 -0.304639 -0.285600 -0.276184 -0.274846 -0.247424 -0.183429 0.068366 0.084301 0.086225 0.111353 0.115737 0.117886 0.126181 0.128042 0.131300 0.139573 0.147010 0.155366 0.162450 0.164000 0.183134 0.187836 0.191659 0.196555 0.210544 0.210808 0.217612 0.224465 0.227823 0.241300 0.257045 0.270899 0.279682 0.289645 0.309679 0.315974 0.326572 0.345771 0.349705 0.364705 0.377528 0.380791 0.395342 0.400979 0.411725 0.413582 0.449002 0.468306 0.480934 0.508101 0.508650 0.524342 0.576797 0.647496 0.663776 0.773425 0.829003 0.844105 0.898318 0.934528 0.935357 0.967685 0.986727 1.008392 1.019753 1.035984 1.079258 1.094294 1.107085 1.125291 1.133575 1.138402 1.146086 1.167201 1.187013 1.193311 1.236562 1.253284 1.284461 1.305804 1.319599 1.416648 1.818258 22.445661 22.533978 22.608517 22.639265 22.649812 22.661919 22.672784 22.681509 41.609354 29.117412 15.961093 15.962694 15.957479 15.955998 15.955684 15.955751 15.955994 15.956018 2.304864 1.429527 1.653212 1.403340 1.318796 1.366849 1.403729 1.535600 1.492032 0.995902 1.098664 1.168124 1.041370 1.062062 1.046469 1.068388 1.047439 1.010383 1.067814 1.094992 1.308854 1.395368 1.393219 1.264355 1.371889 2.099618 2.304909 1.485985 1.198243 1.587564 1.148752 1.145526 1.233571 1.051795 1.179069 1.551794 1.109283 1.111869 1.148183 1.001106 0.788965 1.028264 0.954309 0.922006 1.353487 1.229976 1.181397 1.115624 1.080174 1.649487 1.561014 1.412860 1.394764 1.394128 1.295967 1.320664 1.333905 1.811808 1.400230 1.369768 1.333866 2.232569 1.844619 1.847107 2.607513 2.779869 2.660121 2.145090 2.012306 2.459664 1.920700 1.900001 2.043033 1.681331 1.876012 1.906181 2.288257 2.777869 2.946606 3.000450 2.860539 3.020419 3.078347 2.992853 3.108766 2.900945 2.619571 2.665481 2.684297 2.631744 2.651235 2.673218 2.596197 2.663382 2.626281 2.754638 3.124715 2.970031 2.660469 2.688568 2.618011 3.034636 2.820114 5.435037 57.419058 57.416003 57.409108 57.370057 57.397185 57.401089 57.393643 57.369687 105.842634 3.870517881361D+02 PT466S 2017-04-30T08:18:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C H H H H H H H H H H H H H H H H -0.291440 0.393049 0.393150 -0.554063 -0.554145 -0.741304 -0.737018 -0.741321 -0.737053 0.232097 0.237108 0.232079 0.237091 0.206968 0.228070 0.222082 0.203510 0.223770 0.231513 0.228051 0.222042 0.206994 0.203495 0.223772 0.231503 0.00000 -9.87605 -9.87604 -9.87595 -9.87595 -0.90927 -0.71978 -0.70985 -0.64848 -0.61623 -0.60983 -0.56388 -0.50284 -0.47091 -0.42574 -0.41371 -0.38839 -0.37440 -0.37383 -0.36231 -0.34946 -0.34534 -0.33348 -0.32255 -0.30718 -0.30498 -0.30464 -0.28560 -0.27618 -0.27485 -0.24742 -0.18343 0.06837 0.08430 0.08623 0.11135 0.11574 0.11789 0.12618 0.12804 0.13130 0.13957 0.14701 0.15537 0.16245 0.16400 0.18313 0.18784 0.19166 0.19656 0.21054 0.21081 0.21761 0.22446 0.22782 0.24130 0.25705 0.27090 0.27968 0.28965 0.30968 0.31597 0.32657 0.34577 0.34971 0.36470 0.37753 0.38079 0.39534 0.40098 0.41173 0.41358 0.44900 0.46831 0.48093 0.50810 0.50865 0.52434 0.57680 0.64750 0.66378 0.77343 0.82900 0.84411 0.89832 0.93453 0.93536 0.96769 0.98673 1.00839 1.01975 1.03598 1.07926 1.09429 1.10708 1.12529 1.13358 1.13840 1.14609 1.16720 1.18701 1.19331 1.23656 1.25328 1.28446 1.30580 1.31960 1.41665 1.81826 22.44566 22.53398 22.60852 22.63926 22.64981 22.66192 22.67278 22.68151 41.60935 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 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 -18.73506 -9.94715 -9.94714 -9.89314 -9.89306 -9.87605 -9.87604 -9.87595 -9.87595 -0.90927 -0.71978 -0.70985 -0.64848 -0.61623 -0.60983 -0.56388 -0.50284 -0.47091 -0.42574 -0.41371 -0.38839 -0.37440 -0.37383 -0.36231 -0.34946 -0.34534 -0.33348 -0.32255 -0.30718 -0.30498 -0.30464 -0.28560 -0.27618 -0.27485 -0.24742 -0.18343 0.06837 0.08430 0.08623 0.11135 0.11574 0.11789 0.12618 0.12804 0.13130 0.13957 0.14701 0.15537 0.16245 0.16400 0.18313 0.18784 0.19166 0.19656 0.21054 0.21081 0.21761 0.22446 0.22782 0.24130 0.25705 0.27090 0.27968 0.28965 0.30968 0.31597 0.32657 0.34577 0.34971 0.36470 0.37753 0.38079 0.39534 0.40098 0.41173 0.41358 0.44900 0.46831 0.48093 0.50810 0.50865 0.52434 0.57680 0.64750 0.66378 0.77343 0.82900 0.84411 0.89832 0.93453 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-0.0004 0.0003 2.4420 -0.2997 -2.1423 0.0659 -0.0004 0.0003 0.0026 -0.0305 1.5319 0.0025 -0.0053 0.3113 -0.0012 -0.0015 -0.5553 0.3863 -988.7788 -418.3072 -328.7352 -0.5636 0.0107 -7.5758 0.0357 -0.0022 0.0427 -248.3028 -211.0394 -125.1317 0.0299 0.0242 3.3404 0 -389.1496476 5.316E-9 1.162E-4 1.8155662,-0.2228091,-1.592757,0.0490101,-0.0003222,0.0002088 C01 [X(C8H16O1)] 0.0000328 -0.0001656 -0.7127884 @ -0.000001812 0.000006006 0.000182284 0.000025201 -0.000060325 -0.000365483 -0.000023798 0.000057666 -0.000362502 0.000135636 0.000162162 0.000383835 -0.000136434 -0.000162674 0.000384499 0.000083051 0.000184275 -0.000138481 -0.000011162 -0.000240953 -0.000009376 -0.000080207 -0.000188329 -0.000137978 0.000010310 0.000241073 -0.000011835 0.000023377 -0.000021243 -0.000040313 0.000014236 -0.000103509 -0.000066011 -0.000022938 0.000022646 -0.000039222 -0.000014641 0.000104969 -0.000066787 -0.000030337 -0.000043265 0.000027092 0.000017749 -0.000068119 0.000034990 -0.000031564 -0.000038630 0.000058579 0.000005250 0.000044222 -0.000001611 0.000020098 0.000074340 0.000014403 -0.000008242 0.000005089 0.000009701 -0.000017828 0.000067265 0.000035774 0.000031260 0.000038844 0.000060079 0.000030147 0.000043826 0.000028150 -0.000005134 -0.000044581 -0.000001991 -0.000020872 -0.000075083 0.000013048 0.000008654 -0.000005674 0.000009158 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000027010 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.08500000000001 0 1 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29269.inp" -scrdir="/scratch/" chk=000027010-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 000027010 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 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000402 0.000119 0.011913 0.003568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.420229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.4659801289 122 280 122 36 36 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502050 0.000000 1.502086 2.472888 0.000000 2.415925 1.556014 2.440660 0.000000 2.416113 2.440539 1.556033 1.546193 0.000000 2.448103 1.538539 3.619227 2.587374 3.766417 0.000000 2.464711 1.545645 3.424327 2.573442 3.220887 2.544905 0.000000 2.448368 3.618453 1.538571 3.766117 2.587256 4.858586 4.091793 0.000000 2.464439 3.425352 1.545615 3.221791 2.573513 4.094381 4.698447 2.544929 0.000000 2.907799 2.195699 2.864054 1.105934 2.193322 2.637776 3.485948 4.353336 3.094062 0.000000 3.354419 2.218228 3.413110 1.103849 2.218826 3.134404 2.680494 4.576089 4.282950 1.788302 0.000000 2.908694 2.863948 2.195713 2.193308 1.105925 4.353349 3.092915 2.637299 3.485781 3.091082 2.459019 0.000000 3.354268 3.412995 2.218193 2.218813 1.103847 4.576526 4.282155 3.134696 2.680207 2.459025 2.739003 1.788284 0.000000 3.426904 2.191197 4.484815 2.885971 4.306356 1.106269 2.831095 5.757592 4.993631 2.880671 3.064538 4.815003 5.050809 0.000000 2.702430 2.183746 4.108703 3.538380 4.532967 1.104371 2.768955 5.125895 4.616047 3.694792 4.087096 5.017506 5.429900 1.792331 0.000000 2.678427 2.183335 3.605531 2.816935 3.890735 1.103910 3.504501 4.973181 3.642512 2.453154 3.546101 4.697965 4.508703 1.796763 1.787882 0.000000 3.438800 2.199457 4.358592 2.933060 3.887719 2.780289 1.106353 5.133546 5.549686 3.750017 2.660330 3.743154 4.852896 2.614823 3.075167 3.814118 0.000000 2.767526 2.198973 3.308894 2.754369 2.925714 3.509786 1.104596 3.678748 4.765560 3.823247 2.758804 2.438046 3.962843 3.825887 3.800596 4.355717 1.794491 0.000000 2.653285 2.181417 3.861135 3.516061 4.035566 2.815540 1.103950 4.302505 5.094233 4.338858 3.758453 3.909679 5.131398 3.236019 2.587261 3.799387 1.794141 1.786472 0.000000 2.702805 4.108329 2.183809 4.532912 3.538338 5.126392 4.613979 1.104368 2.768915 5.017656 5.429733 3.694501 4.087256 6.129465 5.198075 5.169789 5.704960 4.356240 4.587264 0.000000 2.678747 3.604000 2.183373 3.889989 2.816881 4.971961 3.638877 1.103913 3.504514 4.697471 4.507833 2.452973 3.546623 5.781991 5.168053 5.318168 4.668865 3.025346 3.792937 1.787887 0.000000 3.427096 4.484060 2.191189 4.306031 2.885626 5.757865 4.990772 1.106273 2.831227 4.815221 5.050188 2.879499 3.064794 6.610349 6.129225 5.783687 5.974331 4.456524 5.312763 1.792345 1.796745 0.000000 3.438620 4.359418 2.199447 3.888601 2.933076 5.136061 5.549207 2.780339 1.106351 3.744562 4.853605 3.749506 2.660168 5.977179 5.706929 4.672606 6.393355 5.452981 6.009191 3.075059 3.814209 2.615011 0.000000 2.767041 3.310459 2.198892 2.926996 2.754485 3.682081 4.766504 3.509776 1.104595 2.439586 3.964069 3.823279 2.758284 4.460435 4.359001 3.029530 5.454572 5.002509 5.263714 3.800555 4.355684 3.825972 1.794532 0.000000 2.652967 3.862191 2.181387 4.036387 3.516126 4.305301 5.094318 2.815561 1.103951 3.910665 5.132167 4.338752 3.758201 5.315782 4.589637 3.796882 6.009785 5.262842 5.268315 2.587231 3.799340 3.236232 1.794147 1.786456 0.000000 C8H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.08500000000001 AuxInfo=1/0/N:6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6)(7,8)/rA:25OCCCCCCCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4558652 1.2340357 1.1731193 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= 18382 LenC2= 3688 LenP2D= 13244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.12D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -388.874007750935 -388.960299190401 -0.086291439466 -389.139558331728 -0.179259141327 -389.142613455479 -0.003055123751 -389.149428590548 -0.006815135069 -389.149474563796 -0.000045973248 -389.149478099312 -0.000003535516 -389.149655395376 -0.000177296064 -389.149655610169 -0.000000214793 -389.149655605355 0.000000004813 -389.149655678852 -0.000000073496 -389.149655679925 -0.000000001073 -389.149655679993 -0.000000000069 -389.149655679986 0.000000000007 -389.149655680 14 3.870517627504e+02 -1.920187782954e+03 6.365203843951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29233977. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29239866. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 8.11D+01 2.77D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 1.02D+01 8.14D-01. 75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 1.10D-02 1.32D-02. 75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 1.94D-06 1.63D-04. 31 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 1.03D-10 1.16D-06. 2 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 2.80D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.940 -0.124 83.564 0.000 -0.001 79.857 146.610 -0.469 128.548 0.000 0.006 132.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT764.100S 2017-04-30T08:21:39.000+02:00 -18.73506 -9.94715 -9.94714 -9.89314 -9.89306 -9.87606 -9.87605 -9.87595 -9.87595 -0.90927 -0.71978 -0.70985 -0.64848 -0.61623 -0.60983 -0.56388 -0.50284 -0.47091 -0.42574 -0.41371 -0.38839 -0.37440 -0.37383 -0.36231 -0.34946 -0.34534 -0.33348 -0.32255 -0.30718 -0.30498 -0.30464 -0.28560 -0.27618 -0.27485 -0.24742 -0.18343 0.06837 0.08430 0.08622 0.11135 0.11574 0.11789 0.12618 0.12804 0.13130 0.13957 0.14701 0.15536 0.16245 0.16400 0.18313 0.18784 0.19166 0.19655 0.21054 0.21080 0.21761 0.22446 0.22782 0.24130 0.25704 0.27090 0.27968 0.28964 0.30967 0.31597 0.32657 0.34577 0.34970 0.36470 0.37753 0.38079 0.39534 0.40098 0.41173 0.41358 0.44900 0.46831 0.48093 0.50810 0.50865 0.52434 0.57680 0.64749 0.66377 0.77342 0.82900 0.84410 0.89832 0.93453 0.93535 0.96769 0.98673 1.00839 1.01975 1.03598 1.07926 1.09429 1.10708 1.12529 1.13358 1.13840 1.14609 1.16720 1.18701 1.19331 1.23656 1.25328 1.28446 1.30580 1.31960 1.41664 1.81826 22.44566 22.53398 22.60852 22.63926 22.64981 22.66192 22.67278 22.68151 41.60935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C H H H H H H H H H H H H H H H H -0.319918 0.386737 0.386749 -0.526450 -0.526547 -0.725901 -0.725464 -0.725883 -0.725469 0.222419 0.226012 0.222424 0.226030 0.200898 0.226446 0.222670 0.199966 0.220061 0.232601 0.226444 0.222650 0.200917 0.199934 0.220078 0.232597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O C C C C C C C C -0.319918 0.386737 0.386749 -0.078019 -0.078093 -0.075887 -0.072836 -0.075873 -0.072861 0.00000 -6.44753992e-05 4.36840735e-04 7.12812447e-01 1.00940180e+02 -1.24315157e-01 8.35640746e+01 -8.80195125e-06 -6.18034405e-04 7.98571683e+01 -0.0008 0.0002 0.0004 15.2488 15.5509 35.4910 48.4708 152.4370 194.0039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9513 152.4270 194.0038 198.2119 230.5159 244.5941 270.3729 290.6625 330.3569 350.4597 355.7581 409.8848 428.8079 451.8131 558.8773 572.8536 729.6970 733.1853 804.4754 856.5659 905.4133 914.1178 920.3161 937.1244 956.3562 965.5259 984.9985 1012.1696 1027.9314 1078.0296 1117.7740 1135.9956 1215.0353 1216.7215 1239.1343 1265.0457 1267.5842 1309.3805 1320.3150 1371.4261 1373.6078 1387.5082 1388.8992 1449.0635 1449.4381 1461.9404 1463.6021 1466.5420 1473.1331 1475.0294 1476.0119 1480.4181 1484.8622 2977.6863 2977.8055 2981.8812 2982.6923 3002.6840 3007.1401 3063.9302 3073.1436 3073.7876 3076.2167 3079.4935 3080.3737 3088.6787 3090.4496 3092.6563 3093.3795 3.3772 2.3363 1.0659 1.0411 1.2293 1.0420 1.5894 2.5089 2.4267 2.1883 2.3141 2.1324 2.2397 2.9707 3.4111 2.9136 2.2136 6.2269 2.5059 3.1260 1.7068 1.7724 1.5048 1.5351 2.0775 1.5062 1.2832 1.6187 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