Gaussian 09 GINC-KIMIK2026 CBGUSER 000219609 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25699.inp" -scrdir="/scratch/" chk=000219609.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 000219609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 4 5 4 6 9 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 1.4262 1.4568 1.4189 1.4572 1.2048 1.5524 1.1033 1.5167 1.1027 1.1042 1.5166 1.1026 1.1046 1.0952 1.0995 1.0989 1.095 1.0997 1.0983 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 1 1 1 2 2 9 1 1 1 7 7 11 2 2 2 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 3 3 4 1 2 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 5 6 2 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 21 116.0088 115.797 108.0851 104.1384 113.5531 102.9453 112.1728 115.053 103.6363 109.1151 108.2023 112.6659 112.6207 110.2641 103.698 108.8986 107.5849 112.8018 112.822 110.6145 111.5983 111.0612 111.1932 108.1356 108.3554 106.2876 111.5314 110.874 111.3685 108.1199 108.3077 106.4374 119.8414 125.3092 114.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 1 1 2 2 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 9 10 7 11 12 1 9 10 8 13 14 3 21 3 21 3 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 116.6684 -134.3488 -8.4627 -175.9587 -55.7101 64.2788 -67.1614 -176.9606 58.7846 -174.8215 -54.4861 65.4399 114.4077 -64.8137 -132.8631 47.9155 -10.5256 170.253 179.9782 -59.2786 58.8629 62.1722 -177.0845 -58.9431 -63.3225 57.4207 175.5622 -176.887 -56.3376 61.9829 65.4607 -173.9899 -55.6693 -60.7868 59.7626 178.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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= 3081 NPrTT= 15450 LenC2= 2957 LenP2D= 10404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.01D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00330 0.00549 0.00673 0.00725 0.00931 0.01141 0.04335 0.05435 0.05473 0.05614 0.05677 0.05717 0.05744 0.05768 0.05888 0.06447 0.09004 0.09451 0.11083 0.11321 0.13492 0.13701 0.14345 0.15789 0.15879 0.16001 0.16008 0.16030 0.16152 0.17906 0.18354 0.21530 0.21996 0.22698 0.25429 0.26560 0.28248 0.30701 0.30857 0.33044 0.33228 0.33306 0.33379 0.33425 0.33712 0.33773 0.33814 0.33860 0.34231 0.34291 0.35543 0.35998 0.37615 0.38370 0.48225 0.91267 RFO step: Lambda=-3.87335374D-08. 1 2 3 0.00197838 0.00000229 0.00000000 0.00000165 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.80627 2.80386 2.68790 2.80898 2.36983 2.88707 2.10907 2.88620 2.10120 2.09536 2.88363 2.10033 2.08987 2.08860 2.08490 2.08559 2.08866 2.08472 2.08524 2.10784 1.97765 1.99142 1.90516 1.84883 1.90246 1.87152 1.97579 1.95532 1.86888 1.90545 1.91473 1.94544 1.94082 1.88833 1.86915 1.89709 1.89686 1.94579 1.95099 1.90246 1.92174 1.92916 1.93390 1.89323 1.89437 1.89041 1.92277 1.92686 1.93395 1.89348 1.89415 1.89166 2.14456 2.14871 1.98724 2.73112 -1.54202 0.56498 -3.10339 -0.99491 1.07162 -1.23120 3.05659 0.89111 3.12350 -1.05532 1.01305 1.63625 -1.42902 -2.61404 0.60387 -0.43612 2.78180 3.13293 -1.05880 1.03701 1.05003 3.14149 -1.04589 -1.05872 1.03274 3.12855 3.13418 -1.05805 1.03785 1.06108 -3.13115 -1.03525 -1.07322 1.01774 3.11364 -0.00005 0.00003 0.00005 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00002 0.00029 0.00005 -0.00004 0.00010 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00009 0.00016 0.00046 0.00012 -0.00030 -0.00026 -0.00012 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00005 -0.00002 0.00005 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00007 0.00011 -0.00007 0.00003 0.00001 -0.00003 -0.00003 0.00008 -0.00136 -0.00139 -0.00121 -0.00023 -0.00021 -0.00023 -0.00002 -0.00048 0.00007 0.00193 0.00199 0.00194 0.00073 0.00043 0.00099 0.00070 0.00037 0.00007 -0.00047 -0.00045 -0.00042 -0.00051 -0.00049 -0.00047 -0.00047 -0.00045 -0.00043 0.00121 0.00107 0.00111 0.00115 0.00100 0.00104 0.00122 0.00108 0.00111 -0.00008 0.00008 0.00003 -0.00011 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00016 0.00011 -0.00002 0.00000 0.00008 -0.00002 0.00006 -0.00010 -0.00001 -0.00004 0.00009 -0.00008 0.00004 0.00000 -0.00008 0.00002 0.00001 0.00003 0.00001 0.00000 0.00007 0.00000 -0.00007 0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00004 0.00018 0.00015 0.00007 -0.00008 -0.00020 -0.00017 -0.00013 -0.00010 0.00000 0.00081 0.00082 0.00084 -0.00059 -0.00052 -0.00063 -0.00056 -0.00063 -0.00056 0.00006 0.00012 0.00005 0.00016 0.00022 0.00015 0.00019 0.00025 0.00018 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00005 -0.00005 -0.00001 -0.00008 -0.00053 0.00006 0.00032 -0.00006 0.00001 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00021 0.00002 0.00014 0.00045 0.00020 -0.00031 -0.00021 -0.00022 0.00003 -0.00001 0.00007 -0.00009 0.00003 -0.00002 -0.00004 0.00004 0.00001 0.00006 -0.00002 -0.00005 0.00005 0.00005 -0.00008 0.00002 -0.00001 -0.00001 0.00004 -0.00008 0.00011 -0.00006 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00118 -0.00124 -0.00114 -0.00031 -0.00041 -0.00040 -0.00015 -0.00058 0.00007 0.00274 0.00281 0.00278 0.00014 -0.00009 0.00037 0.00014 -0.00026 -0.00049 -0.00041 -0.00033 -0.00037 -0.00036 -0.00028 -0.00032 -0.00029 -0.00020 -0.00025 0.00120 0.00109 0.00106 0.00113 0.00103 0.00099 0.00117 0.00107 0.00103 2.80573 2.80391 2.68821 2.80892 2.36984 2.88716 2.10908 2.88618 2.10119 2.09536 2.88364 2.10034 2.08989 2.08860 2.08489 2.08559 2.08866 2.08474 2.08523 2.10783 1.97785 1.99144 1.90529 1.84929 1.90266 1.87120 1.97558 1.95509 1.86891 1.90544 1.91479 1.94535 1.94084 1.88831 1.86911 1.89714 1.89687 1.94585 1.95097 1.90240 1.92179 1.92921 1.93382 1.89324 1.89436 1.89039 1.92281 1.92677 1.93406 1.89341 1.89418 1.89162 2.14456 2.14869 1.98728 2.72994 -1.54326 0.56384 -3.10370 -0.99532 1.07122 -1.23135 3.05601 0.89117 3.12624 -1.05250 1.01583 1.63639 -1.42911 -2.61368 0.60401 -0.43638 2.78131 3.13253 -1.05912 1.03664 1.04967 3.14121 -1.04621 -1.05900 1.03254 3.12830 3.13538 -1.05696 1.03891 1.06221 -3.13012 -1.03426 -1.07205 1.01880 3.11467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000013 0.007562 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119289e-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 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 4 5 4 6 9 9 10 7 11 12 8 13 14 15 16 17 18 19 20 21 1.485 1.4837 1.4224 1.4864 1.2541 1.5278 1.1161 1.5273 1.1119 1.1088 1.526 1.1114 1.1059 1.1052 1.1033 1.1036 1.1053 1.1032 1.1035 1.1154 -DE/DX = -0.0001|-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 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 4 4 1 1 1 2 2 9 1 1 1 7 7 11 2 2 2 8 8 13 5 5 5 15 15 16 6 6 6 18 18 19 3 3 4 1 2 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 5 6 2 9 10 9 10 10 7 11 12 11 12 12 8 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 21 21 113.3108 114.1001 109.1574 105.9303 109.0031 107.2301 113.2042 112.0313 107.0788 109.1743 109.7057 111.4655 111.2006 108.1936 107.0944 108.6954 108.6822 111.4858 111.7835 109.0028 110.1079 110.533 110.8045 108.4739 108.5397 108.3124 110.1664 110.4007 110.8074 108.4883 108.5266 108.3842 122.8745 123.1118 113.8606 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 4 4 4 6 6 6 4 4 4 1 1 2 2 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 5 5 5 4 4 4 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 9 10 7 11 12 1 9 10 8 13 14 3 21 3 21 3 21 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 156.4819 -88.3512 32.3712 -177.8109 -57.0042 61.3992 -70.5426 175.13 51.0567 178.9634 -60.4651 58.0437 93.7502 -81.8769 -149.7737 34.5992 -24.9876 159.3853 179.5037 -60.6645 59.4164 60.1623 179.994 -59.925 -60.66 59.1717 179.2526 179.5755 -60.6217 59.4645 60.7954 -179.4018 -59.3156 -61.4908 58.312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303052 0.000000 3.232729 3.327172 0.000000 1.426247 1.418943 2.392186 0.000000 1.456767 3.375852 4.176830 2.445104 0.000000 2.899651 1.457232 4.654884 2.436516 3.492608 0.000000 2.337609 4.428934 5.270067 3.679312 1.516718 4.448841 0.000000 4.233268 2.338905 5.590871 3.671058 4.971397 1.516649 5.796978 0.000000 2.350680 2.325982 1.204751 1.552378 3.565091 3.706592 4.575238 4.623338 0.000000 2.123419 2.100521 2.626140 1.103257 2.529263 2.733882 3.992145 4.043023 2.253339 0.000000 2.095240 3.303848 4.729417 2.682036 1.102650 2.994074 2.192082 4.478129 4.089319 2.525564 0.000000 2.084830 3.943755 3.902617 2.732627 1.104247 4.249824 2.192755 5.752167 3.611222 2.521422 1.810697 0.000000 3.273812 2.092886 4.805075 2.661950 3.515132 1.102630 4.672533 2.193673 4.064660 2.488958 2.792640 4.097372 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.13236 0.85936 0.94463 0.90050 1.12243 1.16440 1.14575 0.26619 0.34550 0.36609 1.13235 0.85937 0.94404 0.89309 1.10720 1.04389 1.28727 0.28129 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-148.0396 15.5455 0.2236 42.1303 -91.9108 0.1644 -47.2812 -321.5177 -213.7236 -168.5257 -15.6822 7.3684 6.8199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369543 0.000000 3.192021 3.513326 0.000000 1.485013 1.422373 2.446771 0.000000 1.483738 3.669557 3.449035 2.480034 0.000000 2.978999 1.486449 4.793905 2.441175 4.107305 0.000000 2.421822 4.752370 4.765006 3.784277 1.527312 5.008509 0.000000 4.292362 2.423127 5.910681 3.732193 5.548788 1.525950 6.334026 0.000000 2.405152 2.375836 1.254063 1.527772 3.179193 3.751772 4.441589 4.783507 0.000000 2.128434 2.125964 2.665737 1.116072 2.544285 2.690725 3.997270 4.101677 2.204296 0.000000 2.126388 3.839145 3.870134 2.709215 1.111906 3.989071 2.193609 5.501886 3.676513 2.321504 0.000000 2.130831 4.111785 2.808836 2.750626 1.108819 4.826444 2.187926 6.252807 2.919648 2.780977 1.798808 0.000000 3.440378 2.122254 4.899884 2.705534 4.271512 1.111445 5.320445 2.192311 4.058842 2.481458 3.876637 4.942350 0.000000 2.627685 2.117949 5.129419 2.684608 3.656570 1.105913 4.278675 2.191822 4.100648 2.979804 3.574540 4.553631 1.805220 0.000000 3.394481 5.708239 5.321853 4.629626 2.171380 5.926861 1.105238 7.307328 5.215414 4.654952 2.536661 2.534267 6.103521 5.205389 0.000000 2.676922 4.986199 4.811906 4.085778 2.175309 5.440693 1.103283 6.647089 4.457047 4.539145 3.108758 2.530204 5.920851 4.743512 1.792085 0.000000 2.670822 4.764273 5.501042 4.059969 2.179016 4.716158 1.103647 5.946670 4.985521 4.279693 2.544869 3.106397 5.071713 3.814469 1.793121 1.788973 0.000000 5.011669 3.396636 6.861726 4.585960 6.145264 2.170956 6.819237 1.105273 5.770448 4.805320 5.968565 6.951467 2.540450 2.546424 7.742286 7.224490 6.285979 0.000000 4.355952 2.675231 6.108950 4.010215 5.733014 2.172364 6.352886 1.103187 4.894384 4.625787 5.883067 6.432118 3.106216 2.528795 7.395369 6.495269 5.949087 1.792197 0.000000 4.883707 2.671855 5.911630 4.020319 6.141159 2.177712 7.092533 1.103459 4.851272 4.323761 6.073411 6.709630 2.539784 3.107646 8.050571 7.391583 6.820810 1.792849 1.789553 0.000000 2.892013 2.523122 2.084490 2.226413 3.922085 3.994656 4.968405 4.737253 1.115419 3.136097 4.561476 3.737107 4.530610 4.365237 5.841882 4.776507 5.442314 5.798115 4.622948 4.766407 0.000000 1.8203731 0.9682780 0.6703404 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= 113 113 113 113 113 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 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= 3081 NPrTT= 15450 LenC2= 2944 LenP2D= 10278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.19D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.665088919451 -460.737964028984 -0.072875109533 -460.829534352284 -0.091570323301 -460.504759512758 0.324774839526 -460.843114387274 -0.338354874516 -460.874860338684 -0.031745951409 -460.875425964318 -0.000565625634 -460.875481748036 -0.000055783718 -460.875483533405 -0.000001785369 -460.875443835289 0.000039698116 -460.875443941649 -0.000000106360 -460.875443919582 0.000000022067 -460.875443982528 -0.000000062946 -460.875443985310 -0.000000002782 -460.875443985409 -0.000000000099 -460.875443985431 -0.000000000023 -460.875443985427 0.000000000005 -460.875443985 17 4.592747628571e+02 -2.028513711366e+03 6.335446723119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22516053. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96328204e-02 -1.60582456e+00 2.62500293e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010537737 -0.000856792 -0.008419353 0.014642276 0.011231499 0.000366469 -0.020781413 0.062317047 0.037692162 0.012389911 0.013369656 -0.024346150 -0.005173408 0.002030301 -0.004967933 0.002876184 0.003138388 -0.006116980 -0.006386265 -0.004661523 -0.001284750 0.006122595 -0.005208665 -0.001374835 0.013793851 -0.056814822 -0.005734342 -0.003935273 0.002488262 0.005663147 -0.000732343 -0.004565056 0.004218986 -0.003812689 -0.003082133 0.004049590 0.000198019 -0.004668860 0.005380650 0.000834391 -0.005397711 0.000962830 -0.004243703 -0.004296893 0.003077683 -0.001353587 0.003580226 0.001017420 0.003764090 -0.002345560 -0.000132569 0.002260083 -0.006591907 0.000846822 -0.002764443 -0.000255310 -0.002863583 0.000524742 0.001971734 0.003929899 0.002314719 -0.001381881 -0.011965161 0.062317047 0.013456938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.888441356467 -460.888452027872 -0.000010671405 -460.888450922803 0.000001105069 -460.888452263336 -0.000001340533 -460.888452282264 -0.000000018928 -460.888452288744 -0.000000006480 -460.888452288974 -0.000000000230 -460.888452288987 -0.000000000013 -460.888452288984 0.000000000003 -460.888452289 9 4.587280556857e+02 -2.010686472072e+03 6.249859868560e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22513816. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.784369 -18.780170 -18.777788 -10.007200 -9.992551 -9.953564 -9.952618 -9.893487 -9.893261 -0.984321 -0.962723 -0.922564 -0.715025 -0.685597 -0.635103 -0.560370 -0.555675 -0.533382 -0.467967 -0.465091 -0.437621 -0.419920 -0.407529 -0.379566 -0.362786 -0.359466 -0.346914 -0.342671 -0.337633 -0.323940 -0.320142 -0.290870 -0.285097 -0.244822 -0.232048 -0.203967 -0.089870 0.048186 0.071556 0.083895 0.086270 0.089675 0.110863 0.118295 0.127240 0.142096 0.151784 0.164251 0.171610 0.173965 0.177178 0.179996 0.185267 0.191069 0.192914 0.221829 0.243356 0.261694 0.268250 0.272491 0.273751 0.287082 0.291318 0.298006 0.311646 0.331605 0.347173 0.356511 0.371435 0.404304 0.429438 0.448276 0.464972 0.482638 0.498542 0.638454 0.665439 0.702389 0.733227 0.757803 0.797709 0.826013 0.851697 0.855807 0.891662 0.916187 0.930529 0.964785 0.974417 0.998186 1.047015 1.059311 1.071193 1.074819 1.077620 1.091616 1.106680 1.147215 1.179985 1.239593 1.246764 1.273710 1.613525 1.693172 1.774796 22.386506 22.495949 22.503804 22.539920 22.616359 22.622516 41.482971 41.511754 41.550450 29.116911 29.117687 29.117534 15.959241 15.955351 15.959825 15.959954 15.956703 15.956603 2.399979 2.688880 2.628412 1.560054 1.541231 1.780981 1.516211 1.530288 1.519908 1.526582 1.527679 1.269218 1.051851 1.148582 2.145622 1.434991 1.465134 1.367458 1.248034 1.608520 1.245854 1.162123 2.068465 2.122952 2.154043 2.244147 2.307022 2.179342 1.952288 2.048463 1.302183 1.341118 1.566568 1.220549 1.216441 1.341847 1.246657 1.495958 1.161991 1.177717 1.288601 1.130903 1.145172 1.293174 1.295727 1.475801 1.999577 1.559331 1.550050 1.378070 1.721558 1.436500 1.338437 1.574183 1.448307 1.359672 1.688680 1.651861 2.250299 2.397652 1.632032 1.598054 2.530065 2.515408 2.161403 2.867109 2.269116 2.593773 2.761694 2.463920 2.657015 2.664234 2.754953 2.933552 2.882414 2.801358 2.993792 2.789997 2.979326 2.839593 2.817276 2.665508 2.693222 2.550396 2.593257 2.582447 2.653203 2.681831 2.749679 2.924640 2.774408 2.818309 2.604948 4.945758 5.219632 5.278631 57.407739 57.399534 57.397515 57.397686 57.381841 57.381541 105.849957 105.843586 105.845653 4.587280556857D+02 PT1157.100S 2017-11-27T21:21:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.247213 -0.243045 -0.153467 -0.037405 -0.239973 -0.216954 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-0.36327 -0.29209 1.07401 0.38066 -0.40530 -0.70622 -0.23767 -0.22795 0.95933 0.71779 -0.61685 -0.25300 -0.22112 0.04525 -0.84012 -0.85128 -0.18581 -1.23958 1.56805 0.16013 -0.16602 -0.48871 -0.31333 0.04688 -1.21992 -0.63833 -1.94105 -0.85622 0.55217 0.59225 -1.55627 0.60646 0.45860 -0.12603 0.06736 -0.01066 -0.00619 0.02982 0.01159 -0.10358 0.05512 -0.07463 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|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 1.13248 0.85927 0.95095 0.92119 1.01240 1.21738 1.15558 0.21560 0.41992 0.38753 1.13239 0.85933 0.94697 0.90623 1.05201 1.07957 1.28501 0.25522 0.30248 0.44272 1.13258 0.85912 0.98230 0.86045 0.97785 1.22401 1.15182 0.30169 0.37015 0.33716 1.17454 0.81399 0.76684 0.51660 0.72525 0.87337 0.89647 0.00081 0.04617 0.15545 1.17444 0.81424 0.74808 0.60255 0.75579 0.94258 0.87780 0.04627 0.15680 0.12022 1.17444 0.81421 0.74845 0.60194 0.90069 0.73309 0.94017 0.07307 0.08031 0.15206 1.17423 0.81437 0.72724 0.67763 0.90354 0.90905 0.90483 0.18040 0.19597 0.18153 1.17422 0.81436 0.72703 0.68159 0.86988 0.92619 0.92278 0.13608 0.21015 0.21473 1.17471 0.81391 0.80890 0.45399 0.72303 0.86916 0.86399 0.12600 0.10350 0.13180 0.51167 0.30009 0.51499 0.29245 0.51377 0.25823 0.51522 0.29304 0.51335 0.25785 0.50750 0.28386 0.50831 0.25704 0.50890 0.26615 0.50767 0.28501 0.50825 0.25666 0.50871 0.26228 0.50632 0.28984 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 C C C C C C H H H H H H H H H H H H -0.272292 -0.261916 -0.197126 0.030512 -0.238780 -0.218434 -0.668792 -0.677023 -0.068990 0.188241 0.192554 0.227996 0.191739 0.228797 0.208646 0.234645 0.224953 0.207325 0.235089 0.229018 0.203839 0.00000 2.05211332e-01 -1.32483294e+00 2.50708540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5216 -3.3674 0.6372 3.4666 -50.0711 -59.8857 -55.5777 2.4889 1.2378 -5.1641 5.1070 -4.7075 -0.3995 2.4889 1.2378 -5.1641 11.9136 -20.0184 -20.8654 21.6091 -14.7706 -6.7955 8.6636 -2.0408 -20.2525 6.0278 -1351.3049 -747.4093 -158.8643 50.1439 17.4706 82.9796 -98.4760 20.7168 -69.9796 -354.9391 -263.2905 -151.1890 -28.7704 20.6309 21.3007 0 -460.8884523 3.094E-9 2.207E-5 3.7969637,-3.4999258,-0.2970379,1.8504713,0.9202845,-3.8394132 C01 [X(C6H12O3)] 0.2052113 -1.3248329 0.2507085 @ 0.000055906 0.000045950 0.000043638 0.000044461 -0.000033267 -0.000016264 -0.000030659 0.000020288 0.000042067 -0.000091121 -0.000043687 -0.000028967 -0.000023983 -0.000012621 -0.000008901 0.000001709 0.000033517 0.000003402 -0.000005842 -0.000001009 0.000004133 0.000001630 0.000003051 0.000004660 0.000033023 -0.000010818 -0.000014502 0.000004528 0.000002473 0.000004890 -0.000004055 -0.000014300 -0.000004818 -0.000000486 -0.000014262 0.000014312 -0.000003893 -0.000004573 -0.000006479 0.000004569 -0.000003047 -0.000013944 0.000000325 -0.000010660 -0.000008240 0.000002742 -0.000000420 -0.000001069 0.000006632 -0.000000140 -0.000008174 0.000006516 0.000008378 -0.000015954 0.000000945 0.000018592 -0.000005271 0.000002126 0.000009360 -0.000003274 -0.000005072 0.000007194 0.000018755 120.0624 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000219609 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5599.inp" -scrdir="/scratch/" chk=000219609-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 000219609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000103 0.000036 0.011359 0.004602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.030303e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 466.0839770764 114 264 114 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 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 0 120.0624 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.369543 0.000000 3.192022 3.513326 0.000000 1.485013 1.422373 2.446772 0.000000 1.483737 3.669557 3.449035 2.480034 0.000000 2.978999 1.486449 4.793905 2.441174 4.107304 0.000000 2.421821 4.752370 4.765006 3.784277 1.527312 5.008509 0.000000 4.292362 2.423128 5.910681 3.732193 5.548787 1.525951 6.334026 0.000000 2.405152 2.375835 1.254064 1.527772 3.179192 3.751771 4.441588 4.783507 0.000000 2.128434 2.125964 2.665738 1.116073 2.544285 2.690725 3.997270 4.101677 2.204296 0.000000 2.126388 3.839145 3.870135 2.709216 1.111906 3.989071 2.193608 5.501886 3.676513 2.321504 0.000000 2.130831 4.111785 2.808836 2.750627 1.108819 4.826445 2.187926 6.252807 2.919649 2.780977 1.798808 0.000000 3.440379 2.122254 4.899885 2.705535 4.271512 1.111444 5.320445 2.192311 4.058842 2.481459 3.876638 4.942351 0.000000 2.627685 2.117949 5.129419 2.684608 3.656570 1.105913 4.278675 2.191822 4.100647 2.979804 3.574540 4.553632 1.805219 0.000000 3.394481 5.708238 5.321853 4.629626 2.171380 5.926861 1.105237 7.307327 5.215413 4.654952 2.536660 2.534267 6.103521 5.205389 0.000000 2.676922 4.986199 4.811906 4.085778 2.175309 5.440694 1.103283 6.647089 4.457047 4.539145 3.108758 2.530204 5.920851 4.743512 1.792085 0.000000 2.670822 4.764273 5.501043 4.059970 2.179017 4.716158 1.103647 5.946671 4.985521 4.279693 2.544870 3.106397 5.071713 3.814469 1.793120 1.788974 0.000000 5.011669 3.396635 6.861726 4.585959 6.145264 2.170956 6.819237 1.105273 5.770447 4.805320 5.968565 6.951466 2.540449 2.546423 7.742285 7.224490 6.285979 0.000000 4.355953 2.675231 6.108950 4.010214 5.733014 2.172364 6.352886 1.103187 4.894383 4.625787 5.883067 6.432119 3.106215 2.528795 7.395370 6.495270 5.949088 1.792197 0.000000 4.883707 2.671855 5.911630 4.020318 6.141158 2.177712 7.092532 1.103459 4.851271 4.323762 6.073411 6.709631 2.539784 3.107646 8.050570 7.391583 6.820810 1.792848 1.789553 0.000000 2.892013 2.523122 2.084490 2.226412 3.922084 3.994656 4.968405 4.737252 1.115419 3.136097 4.561475 3.737108 4.530610 4.365237 5.841882 4.776507 5.442314 5.798114 4.622948 4.766406 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:7,8,5,6,9,4,3,1,2/E:(1,2)(3,4)(8,9)/CRV:5.3,7.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1s2;s1;s2;s5;s6;s3s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8203731 0.9682781 0.6703404 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= 3081 NPrTT= 15450 LenC2= 2944 LenP2D= 10278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 5.19D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.687340653514 -460.754005683485 -0.066665029971 -460.826037005393 -0.072031321907 -460.357793078367 0.468243927026 -460.839683749817 -0.481890671450 -460.887773078543 -0.048089328727 -460.888158500532 -0.000385421988 -460.888283838661 -0.000125338129 -460.888292156257 -0.000008317596 -460.888294406030 -0.000002249773 -460.888426727787 -0.000132321757 -460.888426682932 0.000000044855 -460.888426775671 -0.000000092739 -460.888426792883 -0.000000017212 -460.888426795285 -0.000000002402 -460.888426795445 -0.000000000160 -460.888426795449 -0.000000000004 -460.888426795449 0.000000000000 -460.888426795 18 4.587281844836e+02 -2.010686731637e+03 6.249861432814e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22514008. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22509984. 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= 6555 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= 4.25D-15 1.52D-09 XBig12= 9.48D+01 3.43D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 3.34D+01 1.47D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 1.15D-01 6.52D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 3.46D-05 5.32D-04. 30 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.83D-09 4.80D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 1.66D-13 4.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.262 -1.899 80.224 -3.058 -0.514 62.048 129.562 -9.677 128.961 -11.418 5.249 103.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.600S 2017-11-27T21:24:14.000+01:00 -18.78437 -18.78015 -18.77779 -10.00720 -9.99254 -9.95357 -9.95262 -9.89348 -9.89325 -0.98432 -0.96272 -0.92256 -0.71502 -0.68560 -0.63510 -0.56037 -0.55567 -0.53338 -0.46797 -0.46509 -0.43762 -0.41992 -0.40753 -0.37957 -0.36278 -0.35946 -0.34691 -0.34267 -0.33763 -0.32394 -0.32014 -0.29087 -0.28509 -0.24482 -0.23204 -0.20396 -0.08987 0.04818 0.07156 0.08388 0.08627 0.08968 0.11086 0.11829 0.12725 0.14210 0.15178 0.16425 0.17161 0.17397 0.17718 0.18000 0.18527 0.19107 0.19291 0.22182 0.24333 0.26169 0.26826 0.27249 0.27376 0.28710 0.29131 0.29804 0.31166 0.33160 0.34717 0.35652 0.37141 0.40433 0.42947 0.44827 0.46495 0.48263 0.49854 0.63844 0.66544 0.70241 0.73324 0.75778 0.79772 0.82602 0.85171 0.85580 0.89167 0.91619 0.93054 0.96478 0.97442 0.99817 1.04701 1.05931 1.07120 1.07482 1.07762 1.09162 1.10668 1.14722 1.17998 1.23959 1.24675 1.27371 1.61353 1.69318 1.77479 22.38651 22.49595 22.50381 22.53992 22.61636 22.62252 41.48298 41.51176 41.55046 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 C C C C C C H H H H H H H H H H H H -0.272243 -0.261926 -0.197146 0.030414 -0.238870 -0.218468 -0.668700 -0.676981 -0.068959 0.188278 0.192601 0.227988 0.191761 0.228813 0.208634 0.234634 0.224928 0.207311 0.235081 0.229016 0.203833 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.272243 -0.261926 -0.197146 0.218692 0.181719 0.202106 -0.000504 -0.005573 0.134874 0.00000 3.87732223e-01 -1.18716572e+00 5.47717471e-01 9.12617434e+01 -1.89946298e+00 8.02237827e+01 -3.05793654e+00 -5.14167689e-01 6.20477136e+01 -9.5790 -2.2238 -0.0011 -0.0009 -0.0002 4.1476 42.6409 53.6078 68.1970 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 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 42.4656 53.5916 68.1594 80.4122 115.0384 161.7423 203.3951 230.0881 242.5125 266.6956 315.8638 407.3721 419.5249 439.6485 580.1663 806.0481 813.9651 815.8702 856.2771 910.3481 961.1085 1026.3316 1033.2553 1069.6865 1089.7505 1116.6732 1130.3001 1135.8224 1138.0514 1250.2405 1256.5989 1272.1117 1308.9340 1351.4828 1368.7460 1382.6674 1397.2467 1400.4079 1459.5746 1460.5701 1478.1327 1479.7584 1489.6730 1492.8079 1638.2416 2914.9998 2941.3625 2944.6445 2953.5989 2996.1215 2996.3676 3009.0421 3039.5340 3093.4901 3093.5976 3104.1911 3106.1773 2.1913 3.4254 2.1155 2.6782 3.7998 2.5862 2.5940 1.2814 1.3176 2.7933 3.3259 7.2796 3.5918 3.4277 4.3589 2.2496 1.1265 1.2541 3.1425 4.2083 2.0127 2.8317 2.9441 3.4765 3.6416 2.2257 2.3871 1.4751 1.4931 1.1551 1.1414 1.3619 1.1085 1.2357 1.2879 1.2979 1.2642 1.3198 1.0405 1.0403 1.0513 1.0493 1.0787 1.0797 7.9698 1.0840 1.0865 1.0610 1.0629 1.0360 1.0361 1.1036 1.0996 1.0987 1.0990 1.1012 1.1015 0.0023 0.0058 0.0058 0.0102 0.0296 0.0399 0.0632 0.0400 0.0457 0.1171 0.1955 0.7118 0.3725 0.3904 0.8644 0.8612 0.4397 0.4918 1.3575 2.0548 1.0954 1.7574 1.8519 2.3437 2.5480 1.6352 1.7969 1.1212 1.1394 1.0638 1.0619 1.2985 1.1190 1.3298 1.4216 1.4619 1.4542 1.5250 1.3060 1.3075 1.3533 1.3538 1.4103 1.4177 12.6025 5.4269 5.5382 5.4204 5.4633 5.4795 5.4808 5.8875 5.9856 6.1950 6.1968 6.2518 6.2618 0.0858 3.1079 2.6733 0.6448 7.1057 12.7613 3.0309 1.1814 2.9007 9.4224 11.7418 2.6819 19.8950 12.9049 4.3204 23.3368 1.4929 5.3196 20.7997 136.3340 66.6767 42.0562 97.8981 48.8341 82.6206 26.1447 14.1567 7.3258 4.5796 1.8982 0.9568 23.8232 29.9983 15.4578 5.5492 14.8171 17.4201 21.0808 12.4471 11.4403 4.8170 7.0322 7.5691 8.6875 111.7326 30.9378 46.6818 71.0179 79.4912 30.8999 13.4147 29.4387 20.1535 30.6916 31.7886 35.7899 36.7005 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.02 0.01 0.01 0.05 0.07 -0.03 0.01 -0.02 -0.01 0.03 0.03 0.02 -0.02 -0.03 0.02 0.08 0.13 0.08 -0.04 -0.05 -0.10 -0.15 -0.15 -0.01 0.02 0.01 -0.04 0.04 0.03 0.00 -0.02 -0.02 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