Gaussian 09 GINC-KIMIK2028 CBGUSER 000285098 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29142.inp" -scrdir="/scratch/" chk=000285098.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 000285098 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 5 6 4 13 13 5 7 16 17 18 8 19 20 21 22 23 9 10 11 24 12 25 14 26 14 27 15 28 29 30 31 1.4405 1.4417 1.4741 1.376 1.2089 1.5355 1.5174 1.1149 1.1041 1.1067 1.5061 1.1114 1.1043 1.1011 1.0962 1.0963 1.4023 1.4018 1.3968 1.0909 1.3983 1.0879 1.3993 1.0896 1.3982 1.0883 1.489 1.0882 1.1003 1.0997 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 4 2 2 2 5 5 7 1 1 1 4 4 17 1 1 1 8 8 19 4 4 4 21 21 22 6 6 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 3 11 11 12 13 13 13 29 29 30 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 13 5 7 16 7 16 16 4 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 14 26 26 14 27 27 3 15 15 12 28 28 29 30 31 30 31 31 116.0309 118.1587 102.8916 107.8406 108.0521 113.8257 111.3885 112.2008 109.2271 111.9409 102.3017 111.3708 111.9923 109.694 113.0344 100.8473 109.4595 110.9353 112.7113 109.1854 110.4535 111.6865 112.0503 107.1428 107.0386 108.2322 120.0605 120.1333 119.7877 120.0591 119.5037 120.435 119.9671 120.3173 119.7156 120.113 119.8793 120.0069 120.173 119.8163 120.01 122.0019 109.0428 128.9552 119.8954 119.9356 120.1688 112.4158 111.043 109.896 108.5791 107.1279 107.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 13 13 13 4 4 2 2 2 7 7 7 16 16 16 2 2 2 5 5 5 16 16 16 1 1 19 19 20 20 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 5 5 6 6 6 4 4 4 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 4 17 18 8 19 20 5 7 16 3 15 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 11 24 11 24 12 25 12 25 14 26 14 26 14 27 14 27 12 28 12 28 11 28 11 28 29 30 31 29 30 31 100.0361 -23.7819 -141.1492 -76.5048 165.0182 50.0208 155.1886 -84.2142 37.2785 4.4223 -175.5894 -110.3786 13.7752 137.0267 133.2211 -102.6251 20.6264 5.1556 129.3094 -107.4391 65.0546 -175.8105 -54.186 178.5288 -62.3363 59.2882 -53.8236 65.3113 -173.0642 -45.5628 136.0057 66.8709 -111.5607 -170.34 11.2284 -178.9443 1.5957 -0.5073 -179.9673 178.3167 -1.6454 -0.1191 179.9187 0.7237 -178.9531 -179.8214 0.5019 0.5311 -179.1606 -179.5065 0.8018 -0.3118 179.5151 179.3645 -0.8086 -0.3164 179.8571 179.3747 -0.4518 -22.0195 -143.8885 97.1954 157.9677 36.0988 -82.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7128 LenP2D= 24081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.69D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00139 0.00412 0.00510 0.00749 0.00996 0.01642 0.02029 0.02070 0.02095 0.02106 0.02110 0.02122 0.02181 0.02227 0.02383 0.03048 0.04123 0.04219 0.05338 0.05499 0.05610 0.05781 0.05800 0.06983 0.07256 0.07401 0.07650 0.08565 0.11926 0.11995 0.14345 0.14564 0.15645 0.15903 0.15971 0.15999 0.16000 0.16001 0.16016 0.16040 0.16077 0.16160 0.16496 0.18137 0.19435 0.21212 0.22006 0.22049 0.23430 0.24015 0.24665 0.25055 0.25777 0.27807 0.30714 0.31191 0.32101 0.32292 0.32806 0.32971 0.33081 0.33241 0.33275 0.33472 0.33621 0.33690 0.33750 0.34042 0.34331 0.34461 0.34738 0.34917 0.35014 0.35052 0.35234 0.36267 0.39468 0.41648 0.41843 0.45411 0.45797 0.45911 0.47144 0.52192 0.55329 0.90632 RFO step: Lambda=-3.21408866D-08. 1 2 0.00147489 0.00000079 0.00000033 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.76580 2.77680 2.83552 2.65366 2.36535 2.89842 2.90198 2.08871 2.09927 2.08857 2.88258 2.09534 2.09509 2.08332 2.08923 2.08796 2.67257 2.68158 2.67331 2.06786 2.66994 2.07514 2.67155 2.07074 2.67507 2.07139 2.85499 2.07065 2.08284 2.07860 2.08929 2.02868 2.03485 1.84776 1.90794 1.87960 1.96802 1.92847 1.92824 1.99104 1.93672 1.83293 1.91132 1.89155 1.89633 1.97612 1.84884 1.92576 1.90883 1.91328 1.88815 1.92245 1.92642 1.93727 1.88416 1.89832 1.89405 2.12570 2.07971 2.07759 2.10154 2.07260 2.10904 2.10545 2.09098 2.08675 2.10085 2.08762 2.09471 2.09566 2.09184 2.09568 2.14557 1.92967 2.20780 2.08522 2.09975 2.09821 1.93545 1.91523 1.90230 1.92835 1.88076 1.90095 1.50975 -0.65903 -2.70490 -1.97620 2.21518 0.17550 2.64241 -1.51629 0.57924 0.05530 -3.06869 -1.23758 0.94475 3.01078 2.96020 -1.14066 0.92538 0.79277 2.97510 -1.24205 1.06406 -3.14021 -1.03944 3.11427 -1.08999 1.01078 -1.00137 1.07756 -3.10486 -0.10931 3.05305 1.94786 -1.17297 -2.26786 0.89449 -3.13131 0.00833 -0.01046 3.12919 3.12756 -0.01624 0.00615 -3.13765 0.00718 -3.13136 -3.13242 0.01222 0.00149 3.14149 -3.13790 0.00209 0.00056 3.14109 3.13909 -0.00357 -0.00487 3.13779 3.13833 -0.00219 -0.71760 -2.85283 1.35008 2.44237 0.30715 -1.77313 0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00009 0.00005 0.00000 0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00012 -0.00010 0.00002 -0.00015 0.00003 0.00008 0.00006 -0.00001 0.00000 0.00005 0.00012 -0.00006 0.00000 -0.00010 0.00001 0.00002 -0.00013 0.00003 0.00005 0.00007 -0.00003 0.00008 -0.00007 -0.00001 0.00001 0.00007 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00004 0.00009 0.00000 0.00062 0.00063 0.00058 -0.00087 -0.00098 -0.00102 -0.00029 -0.00016 -0.00016 -0.00002 0.00014 0.00020 0.00017 0.00019 0.00017 0.00014 0.00017 0.00012 0.00010 0.00012 0.00005 0.00004 -0.00007 0.00008 0.00008 -0.00003 0.00006 0.00006 -0.00005 0.00096 0.00082 0.00114 0.00099 0.00108 0.00094 -0.00020 -0.00028 -0.00006 -0.00013 0.00019 0.00021 0.00005 0.00007 -0.00001 0.00003 0.00006 0.00011 0.00002 -0.00004 0.00001 -0.00006 0.00009 0.00003 0.00004 -0.00002 -0.00010 -0.00003 -0.00003 0.00004 0.00022 0.00019 0.00027 0.00038 0.00036 0.00043 -0.00002 -0.00002 0.00004 -0.00006 -0.00003 -0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00001 -0.00008 -0.00005 0.00007 0.00004 0.00002 -0.00006 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00006 0.00006 -0.00003 0.00001 0.00004 -0.00003 -0.00003 0.00013 -0.00002 -0.00002 -0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00023 0.00020 0.00021 -0.00072 -0.00074 -0.00073 -0.00043 -0.00039 -0.00044 0.00007 -0.00011 0.00020 0.00023 0.00023 0.00026 0.00029 0.00029 0.00016 0.00018 0.00019 0.00013 0.00016 0.00021 0.00011 0.00014 0.00020 0.00022 0.00026 0.00031 0.00023 0.00031 0.00028 0.00035 0.00028 0.00035 0.00011 0.00006 0.00004 -0.00001 -0.00007 -0.00010 0.00000 -0.00003 0.00000 -0.00003 0.00005 0.00002 -0.00009 0.00000 -0.00005 0.00004 -0.00008 -0.00004 -0.00005 -0.00001 0.00012 0.00008 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00022 -0.00021 -0.00021 0.00002 0.00003 0.00013 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00009 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00003 -0.00010 -0.00006 0.00020 -0.00006 0.00004 -0.00021 0.00006 0.00008 0.00009 0.00000 -0.00002 -0.00001 0.00018 -0.00009 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00012 -0.00011 -0.00001 0.00000 0.00009 -0.00010 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00009 0.00003 0.00009 0.00000 0.00085 0.00084 0.00079 -0.00160 -0.00172 -0.00175 -0.00072 -0.00055 -0.00060 0.00005 0.00003 0.00040 0.00040 0.00042 0.00043 0.00043 0.00046 0.00028 0.00028 0.00031 0.00017 0.00020 0.00015 0.00019 0.00022 0.00017 0.00029 0.00031 0.00026 0.00120 0.00112 0.00142 0.00135 0.00136 0.00129 -0.00009 -0.00022 -0.00002 -0.00015 0.00013 0.00011 0.00006 0.00003 -0.00001 0.00001 0.00012 0.00013 -0.00006 -0.00004 -0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00005 0.00001 0.00003 0.00018 0.00017 0.00025 0.00016 0.00015 0.00023 2.76582 2.77683 2.83566 2.65365 2.36532 2.89842 2.90195 2.08870 2.09925 2.08858 2.88250 2.09534 2.09511 2.08330 2.08925 2.08795 2.67254 2.68161 2.67333 2.06786 2.66990 2.07514 2.67154 2.07073 2.67508 2.07138 2.85506 2.07065 2.08282 2.07860 2.08929 2.02866 2.03481 1.84773 1.90784 1.87954 1.96822 1.92841 1.92828 1.99083 1.93678 1.83301 1.91142 1.89154 1.89630 1.97611 1.84902 1.92567 1.90884 1.91322 1.88813 1.92243 1.92643 1.93727 1.88419 1.89834 1.89400 2.12582 2.07960 2.07758 2.10154 2.07269 2.10895 2.10546 2.09097 2.08676 2.10085 2.08760 2.09473 2.09567 2.09185 2.09567 2.14556 1.92965 2.20782 2.08522 2.09975 2.09822 1.93546 1.91520 1.90221 1.92838 1.88086 1.90095 1.51060 -0.65819 -2.70412 -1.97780 2.21346 0.17375 2.64170 -1.51685 0.57864 0.05534 -3.06866 -1.23718 0.94514 3.01121 2.96063 -1.14023 0.92583 0.79305 2.97538 -1.24174 1.06423 -3.14001 -1.03929 3.11446 -1.08977 1.01095 -1.00108 1.07787 -3.10460 -0.10811 3.05417 1.94928 -1.17162 -2.26650 0.89578 -3.13140 0.00812 -0.01048 3.12904 3.12769 -0.01613 0.00621 -3.13761 0.00717 -3.13135 -3.13230 0.01236 0.00143 3.14144 -3.13794 0.00207 0.00057 3.14108 3.13909 -0.00360 -0.00484 3.13784 3.13834 -0.00216 -0.71742 -2.85266 1.35032 2.44253 0.30730 -1.77291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.005538 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.821496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 5 6 4 13 13 5 7 16 17 18 8 19 20 21 22 23 9 10 11 24 12 25 14 26 14 27 15 28 29 30 31 1.4636 1.4694 1.5005 1.4043 1.2517 1.5338 1.5357 1.1053 1.1109 1.1052 1.5254 1.1088 1.1087 1.1024 1.1056 1.1049 1.4143 1.419 1.4147 1.0943 1.4129 1.0981 1.4137 1.0958 1.4156 1.0961 1.5108 1.0957 1.1022 1.0999 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 4 2 2 2 5 5 7 1 1 1 4 4 17 1 1 1 8 8 19 4 4 4 21 21 22 6 6 9 8 8 11 8 8 12 9 9 14 10 10 14 2 2 3 11 11 12 13 13 13 29 29 30 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 6 13 5 7 16 7 16 16 4 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 9 10 10 11 24 24 12 25 25 14 26 26 14 27 27 3 15 15 12 28 28 29 30 31 30 31 31 116.2345 116.5886 105.8688 109.3171 107.6933 112.7591 110.4931 110.4802 114.0781 110.9659 105.0191 109.5107 108.3777 108.6514 113.2231 105.9308 110.3378 109.3678 109.6228 108.1829 110.148 110.376 110.9972 107.9544 108.7657 108.5208 121.7936 119.1586 119.0373 120.4093 118.7512 120.8393 120.6335 119.8045 119.5618 120.3699 119.6116 120.0182 120.0727 119.8537 120.0735 122.932 110.5617 126.4976 119.4745 120.3067 120.2188 110.8932 109.7349 108.9938 110.4864 107.7598 108.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 6 5 5 5 13 13 13 4 4 2 2 2 7 7 7 16 16 16 2 2 2 5 5 5 16 16 16 1 1 19 19 20 20 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 5 5 5 6 6 6 4 4 4 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 4 17 18 8 19 20 5 7 16 3 15 1 17 18 1 17 18 1 17 18 21 22 23 21 22 23 21 22 23 9 10 9 10 9 10 11 24 11 24 12 25 12 25 14 26 14 26 14 27 14 27 12 28 12 28 11 28 11 28 29 30 31 29 30 86.5023 -37.7596 -154.9796 -113.2279 126.9202 10.0551 151.3992 -86.8772 33.1881 3.1682 -175.8231 -70.9083 54.13 172.5051 169.6067 -65.355 53.0201 45.4226 170.4608 -71.164 60.9659 -179.9205 -59.5555 178.4348 -62.4516 57.9134 -57.374 61.7396 -177.8954 -6.2629 174.9268 111.6044 -67.206 -129.9389 51.2507 -179.4108 0.4775 -0.5991 179.2893 179.1958 -0.9305 0.3523 -179.774 0.4115 -179.4137 -179.4745 0.7003 0.0856 179.9939 -179.7884 0.1198 0.0324 179.9712 179.8569 -0.2043 -0.2788 179.7823 179.8132 -0.1257 -41.1156 -163.455 77.3537 139.9376 17.5981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.278076 0.000000 4.647265 2.262204 0.000000 2.426867 1.474080 2.727535 0.000000 1.440526 2.353855 4.133133 1.535494 0.000000 1.441724 3.647719 5.008432 3.329507 2.444698 0.000000 3.638998 2.417876 3.205336 1.517438 2.557892 4.746602 0.000000 2.458905 3.291800 4.164251 3.379302 3.138783 1.506113 4.895264 0.000000 2.943864 3.531665 3.613232 3.414655 3.663467 2.520084 4.818602 1.402328 0.000000 3.638615 3.627767 4.546222 4.211642 4.012899 2.520572 5.690312 1.401821 2.425863 0.000000 4.290072 4.042993 3.470455 4.256955 4.809930 3.804123 5.546138 2.424871 1.396837 2.798432 0.000000 4.795772 4.137599 4.441673 4.926531 5.087192 3.804956 6.326273 2.424614 2.796965 1.398346 2.421383 0.000000 4.303385 1.375951 1.208867 2.445504 3.617928 4.513269 3.147086 3.724183 3.594711 3.876075 3.614402 3.905051 0.000000 5.059298 4.324600 3.925098 4.945827 5.422107 4.307212 6.261398 2.801324 2.422885 2.423961 1.399279 1.398169 3.775698 0.000000 5.301944 2.333971 2.437620 3.722673 4.604386 5.197124 4.418688 4.268248 4.391904 3.902292 4.160744 3.653520 1.489032 3.790579 0.000000 2.440189 2.105845 2.454495 1.114938 2.202161 3.263372 2.196417 3.074332 2.685404 4.095390 3.496031 4.672060 2.577671 4.422413 3.973818 0.000000 2.117242 2.321641 4.453809 2.193705 1.104098 2.545200 3.180340 3.190873 4.041674 3.701230 5.088719 4.830496 3.659892 5.424950 4.312407 2.997285 0.000000 1.994821 3.235530 4.930185 2.203487 1.106728 3.218849 2.623391 4.144951 4.609685 5.069997 5.806074 6.183591 4.507882 6.499615 5.543298 2.884911 1.807611 0.000000 1.979132 4.689577 5.852526 4.199546 3.287736 1.111434 5.553501 2.167927 2.889720 3.204487 4.187808 4.408154 5.490391 4.805275 6.220867 3.965192 3.528489 3.852027 0.000000 2.087810 3.864873 5.570307 3.774677 2.643888 1.104339 5.115026 2.184552 3.448405 2.652250 4.605516 4.046304 4.865998 4.844801 5.325767 3.992193 2.302149 3.337073 1.805978 0.000000 4.468989 2.711594 2.693024 2.163980 3.506804 5.476646 1.101106 5.362587 5.065668 6.087851 5.544982 6.500386 2.940368 6.251973 4.235978 2.504269 4.083070 3.700163 6.287348 5.927751 0.000000 3.721547 3.390316 4.039864 2.175722 2.854448 5.024547 1.096240 5.379554 5.227577 6.350043 6.079404 7.074426 4.138937 6.954489 5.471608 2.591966 3.683205 2.556015 5.666143 5.465080 1.767982 0.000000 4.156580 2.645797 3.837296 2.180290 2.836642 5.191755 1.096330 5.436635 5.582624 6.063071 6.310485 6.748724 3.512209 6.860233 4.522285 3.115223 3.143321 2.763324 6.075347 5.340380 1.766866 1.776435 0.000000 2.698005 3.858333 3.835804 3.311186 3.572567 2.717353 4.570431 2.159481 1.090895 3.411757 2.164487 3.887840 4.032449 3.414249 5.084555 2.396855 4.218925 4.337639 2.868550 3.785956 4.840228 4.762953 5.456225 0.000000 3.936921 4.016560 5.312074 4.671342 4.197553 2.731561 6.102212 2.165280 3.414576 1.087946 3.886352 2.155742 4.469916 3.407275 4.311813 4.772819 3.632897 5.182021 3.424178 2.404919 6.613000 6.773079 6.307949 4.313076 0.000000 4.962407 4.662089 3.582244 4.735672 5.481512 4.676195 5.852289 3.411660 2.157530 3.888009 1.089633 3.409142 4.055460 2.161088 4.718655 3.824132 5.900380 6.402420 4.962602 5.564210 5.691789 6.306539 6.716849 2.492286 4.975907 0.000000 5.729210 4.820693 5.161680 5.786256 5.916922 4.675871 7.134191 3.409930 3.885236 2.157132 3.408119 1.088326 4.524623 2.159039 3.919013 5.639365 5.508378 7.009809 5.286054 4.726893 7.284394 7.951150 7.449469 4.976103 2.478809 4.308697 0.000000 6.117438 5.099316 4.346792 5.810899 6.421205 5.395370 7.026211 3.889519 3.407968 3.410622 2.159139 2.160622 4.318629 1.088197 4.138095 5.264702 6.414963 7.498040 5.870394 5.913844 6.880532 7.755564 7.623049 4.312454 4.305787 2.487285 2.489380 0.000000 5.368004 2.414823 3.288259 3.885094 4.505342 5.248795 4.515102 4.545436 4.963265 4.070875 4.943447 4.060991 2.162723 4.516513 1.100294 4.398830 3.983936 5.378281 6.331089 5.155400 4.511481 5.589517 4.369434 5.660582 4.205517 5.624355 4.201560 4.955064 0.000000 6.298900 3.216251 2.714470 4.517966 5.557180 6.258759 4.967537 5.277020 5.238993 4.899868 4.811677 4.452696 2.145357 4.401158 1.099720 4.717924 5.319670 6.437802 7.263996 6.422106 4.565283 6.026386 5.044662 5.888854 5.338408 5.190696 4.604645 4.508920 1.786361 0.000000 5.369560 2.908978 2.933954 4.221310 4.934655 4.985147 5.174458 3.847117 4.001400 3.229673 3.580917 2.704794 2.134511 2.914509 1.104381 4.294671 4.609299 5.970153 5.937273 5.127785 5.063683 6.170481 5.381149 4.863335 3.698346 4.233510 2.868820 3.208258 1.773708 1.778475 0.000000 0.7577116 0.5860218 0.4153299 -9.94439 -9.94014 -9.90969 -9.90555 -9.90431 -9.90367 -9.90303 -9.90031 -9.89441 -9.88416 -1.01765 -0.94748 -0.93352 -0.78617 -0.72898 -0.70115 -0.68052 -0.67024 -0.64043 -0.59633 -0.56089 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85945 0.94121 0.88577 0.98669 1.11329 1.34158 0.17225 0.32433 0.49109 1.13237 0.85928 0.94933 0.88949 1.23240 1.05437 1.15106 0.45593 0.24377 0.31225 1.13243 0.85923 0.97051 0.84345 1.03353 1.24050 1.14214 0.35878 0.36886 0.28060 1.17447 0.81397 0.75554 0.53017 0.92875 0.69369 0.92366 0.09476 -0.03756 0.04593 1.17439 0.81408 0.74826 0.63405 0.71584 0.98225 0.90460 0.04412 0.23135 0.11565 1.17436 0.81406 0.74394 0.66275 0.90042 0.79977 0.91316 0.19721 0.12817 0.14564 1.17419 0.81430 0.72526 0.69625 0.89125 0.90776 0.93880 0.16391 0.19336 0.25027 1.17437 0.81396 0.76083 0.35969 0.77608 0.91918 0.90952 0.17600 -0.19526 -0.17879 1.17435 0.81400 0.75222 0.54260 0.76973 0.94881 0.91419 0.23034 0.19259 0.02776 1.17436 0.81403 0.75158 0.54738 0.77709 0.92114 0.93088 0.24275 0.08038 0.21258 1.17439 0.81410 0.75704 0.51214 0.76022 0.91990 0.93956 0.23009 -0.04207 0.14700 1.17438 0.81411 0.75475 0.51315 0.77012 0.93975 0.91414 0.23955 0.15498 -0.03393 1.17458 0.81402 0.81393 0.17851 0.74817 0.91009 0.81580 0.12863 0.02375 0.06712 1.17438 0.81414 0.75493 0.52226 0.76937 0.92805 0.92564 0.23207 0.04985 0.08338 1.17413 0.81428 0.72486 0.72595 0.93656 0.87550 0.94980 0.21710 0.15782 0.21763 0.50628 0.22465 0.51261 0.27214 0.51523 0.26398 0.51173 0.25711 0.51801 0.28835 0.50925 0.23477 0.51154 0.26436 0.51135 0.26461 0.51650 0.22198 0.52019 0.24337 0.51823 0.24740 0.52003 0.24403 0.51918 0.24614 0.50640 0.24783 0.50616 0.25749 0.50199 0.22603 -0.7274 -1.5095 -1.7225 2.4031 -88.7590 -82.7389 -90.2322 -0.7796 3.7791 -0.4704 -1.5156 4.5044 -2.9888 -0.7796 3.7791 -0.4704 -27.1969 1.9543 -36.9253 -16.7512 14.6580 -1.1450 10.9470 -4.6488 7.0967 5.9940 -1527.3369 -1399.8265 -983.1921 307.6477 103.0151 222.3383 193.2997 157.3073 186.6143 -492.1475 -391.1468 -397.4335 47.9037 55.3065 78.9093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010767 0.000000 4.562371 2.334475 0.000000 2.515215 1.500494 2.772442 0.000000 1.463600 2.421268 4.173868 1.533778 0.000000 1.469419 3.112965 4.849811 3.312790 2.490519 0.000000 3.865082 2.476736 3.320788 1.535663 2.555996 4.714911 0.000000 2.500738 3.293490 4.419995 3.821117 3.539364 1.525396 5.323658 0.000000 2.857176 3.526766 3.900006 3.811502 3.861292 2.569080 5.317584 1.414261 0.000000 3.809393 4.094804 5.164997 4.957667 4.742887 2.539642 6.383472 1.419032 2.441717 0.000000 4.270674 4.452911 4.236810 4.927357 5.205843 3.865389 6.355771 2.454952 1.414657 2.819198 0.000000 4.959654 4.919427 5.429615 5.862590 5.891434 3.846792 7.274582 2.460294 2.825494 1.412872 2.443743 0.000000 4.048677 1.404256 1.251689 2.471759 3.674367 4.051962 3.229956 3.705456 3.580620 4.310324 4.083961 4.742520 0.000000 5.149446 5.075397 5.011043 5.852744 6.088327 4.370322 7.264864 2.845286 2.454003 2.450415 1.413724 1.415588 4.642015 0.000000 4.929426 2.396805 2.469568 3.792237 4.741070 4.481644 4.533221 3.892412 4.030970 3.974311 4.235882 4.188615 1.510794 4.315260 0.000000 2.693521 2.116899 2.422114 1.105295 2.182009 3.616972 2.183505 3.816130 3.400699 5.048173 4.401272 5.773451 2.558984 5.504442 3.998107 0.000000 2.130664 2.601557 4.724411 2.173629 1.110888 2.637191 2.847719 3.877789 4.520292 4.857725 5.848148 6.114392 3.996148 6.538680 4.828083 3.091720 0.000000 2.049884 3.382408 4.846788 2.154739 1.105225 3.344333 2.729591 4.436156 4.601994 5.711555 5.952379 6.847988 4.553331 6.954230 5.742769 2.572947 1.800252 0.000000 2.069553 4.199956 5.942287 4.294869 3.225220 1.108805 5.641461 2.162893 3.228835 2.881860 4.444746 4.198732 5.156416 4.839810 5.506937 4.583134 3.263662 3.873084 0.000000 2.126207 2.763961 4.835345 3.253033 2.524921 1.108674 4.469831 2.166073 3.336432 2.776633 4.527716 4.133951 3.840777 4.852335 4.099199 3.848347 2.234537 3.508398 1.796056 0.000000 4.679158 2.733184 2.821573 2.177137 3.505993 5.427311 1.102443 5.788410 5.630930 6.765371 6.477418 7.488915 2.998274 7.361847 4.295680 2.507487 3.830826 3.753312 6.431986 5.177334 0.000000 4.131804 3.443257 4.091166 2.182388 2.835242 5.229098 1.105573 5.941418 5.832792 7.121158 6.921342 8.040162 4.188643 7.954927 5.566009 2.540430 3.267205 2.555417 6.051219 5.126298 1.785807 0.000000 4.220570 2.735648 4.039489 2.189758 2.808866 4.887708 1.104901 5.663399 5.908829 6.594731 6.993662 7.585353 3.671805 7.764958 4.729321 3.105707 2.652802 3.049304 5.753784 4.413522 1.794410 1.794198 0.000000 2.454455 3.489296 3.748101 3.335339 3.387526 2.764931 4.798224 2.164793 1.094262 3.428344 2.187643 3.919669 3.662177 3.449699 4.482005 2.727051 4.252225 3.929589 3.438581 3.611162 5.156677 5.142353 5.515686 0.000000 4.172621 4.461610 5.864819 5.389285 5.005943 2.734544 6.726483 2.183704 3.438408 1.098118 3.917301 2.175540 4.861695 3.442401 4.388369 5.675600 4.881143 5.991704 2.860774 2.657251 7.183845 7.495123 6.763128 4.335690 0.000000 4.891005 5.024057 4.334106 5.326394 5.753503 4.742868 6.666446 3.443620 2.175762 3.914963 1.095790 3.438729 4.491258 2.179305 4.798407 4.605374 6.521543 6.381379 5.335462 5.451376 6.682506 7.140444 7.429335 2.517122 5.013072 0.000000 5.936295 5.749281 6.272250 6.808341 6.830486 4.716056 8.171019 3.450651 3.921607 2.177051 3.439124 1.096131 5.527522 2.181859 4.728590 6.787853 6.943843 7.818711 4.967375 4.864119 8.357109 8.989263 8.401720 5.015750 2.500287 4.347877 0.000000 6.215686 5.983452 5.616778 6.791327 7.129182 5.466039 8.153510 3.941023 3.447664 3.444242 2.182356 2.183094 5.371600 1.095741 4.924886 6.376342 7.598388 7.982057 5.913373 5.926312 8.151696 8.851361 8.686363 4.357949 4.347526 2.514866 2.516362 0.000000 5.172156 2.548520 3.266884 4.023404 4.827731 4.625944 4.585489 4.306383 4.742696 4.273440 5.106225 4.679406 2.164491 5.081019 1.102190 4.496984 4.661403 5.854557 5.598956 3.991351 4.431996 5.675300 4.517670 5.200640 4.418195 5.774969 5.095781 5.737001 0.000000 5.911775 3.324606 2.645359 4.600892 5.703036 5.520130 5.180593 4.795581 4.733882 4.794279 4.666785 4.735072 2.148176 4.669559 1.099949 4.667788 5.849097 6.652542 6.543625 5.190958 4.729634 6.192485 5.436822 5.175068 5.267294 5.055649 5.172318 5.063330 1.809232 0.000000 4.706003 2.794175 3.060551 4.152496 4.845962 4.017407 5.172208 3.156535 3.374467 3.005944 3.446676 3.094128 2.142927 3.316824 1.105604 4.269240 4.968787 5.892230 4.952730 3.763746 5.088702 6.149290 5.405788 4.051982 3.495972 4.153220 3.630368 3.962804 1.783421 1.794641 0.000000 0.8618400 0.4547582 0.3603528 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7054 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.335268490842 -691.364897429761 -0.029628938919 -691.528150516431 -0.163253086670 -690.971384980842 0.556765535589 -691.582060137471 -0.610675156628 -691.634656986286 -0.052596848815 -691.635696417641 -0.001039431355 -691.635742263849 -0.000045846208 -691.635748732369 -0.000006468520 -691.635893434356 -0.000144701987 -691.635893766509 -0.000000332153 -691.635893881272 -0.000000114763 -691.635894082157 -0.000000200885 -691.635894106129 -0.000000023971 -691.635894106890 -0.000000000761 -691.635894106998 -0.000000000108 -691.635894107013 -0.000000000015 -691.635894107 17 6.890648603258e+02 -3.713282524323e+03 1.283413482102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86179889e-01 -5.93865611e-01 -6.77702713e-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 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010347598 0.013960283 -0.005745779 -0.003763544 -0.007968024 -0.015484960 0.017587424 0.025464864 0.061725569 -0.004904597 0.000282050 -0.004041928 0.001317782 0.016954945 0.002220231 0.013669674 0.006508441 -0.003507639 -0.004982494 0.005094751 0.010729005 0.000134815 -0.000245294 -0.011201287 0.002941565 0.006281858 0.002327437 -0.000387481 -0.001521187 -0.003659289 0.002998490 0.004777736 0.009393222 -0.000447646 -0.010694036 -0.001950007 -0.016123424 -0.021654794 -0.042249994 0.001834448 -0.007183171 0.007877616 -0.006244745 -0.019353092 0.002032127 -0.006072772 0.002887276 -0.006107342 -0.002655277 -0.001587245 0.000846563 -0.007214577 -0.001794304 0.002586821 -0.000234733 -0.007110931 -0.002033419 0.000784762 -0.005409666 -0.002525588 0.000459668 -0.000443126 0.002154441 0.002790285 0.005238432 -0.001721657 -0.002702450 -0.001621144 -0.005803839 0.000742055 0.003292506 0.000116728 -0.001549451 -0.000907713 -0.005800538 0.000800800 0.001159602 0.003452685 -0.000907146 -0.005475768 -0.000628046 0.000281577 -0.003470830 0.003919234 0.000534354 0.002922677 -0.000933209 0.000290114 0.000376794 0.003070602 0.000674925 0.001238112 0.000942242 0.061725569 0.010431542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.651426848761 -691.651436582215 -0.000009733455 -691.651436416520 0.000000165695 -691.651436642254 -0.000000225734 -691.651436657753 -0.000000015499 -691.651436663458 -0.000000005705 -691.651436663686 -0.000000000228 -691.651436663690 -0.000000000004 -691.651436663672 0.000000000018 -691.651436664 9 6.882327087294e+02 -3.651079352343e+03 1.252785391567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799147 -18.765884 -18.755050 -10.025803 -9.961482 -9.952829 -9.948408 -9.913826 -9.907143 -9.905669 -9.904088 -9.903764 -9.900329 -9.898626 -9.896592 -1.000337 -0.937007 -0.921818 -0.775745 -0.730223 -0.695565 -0.673074 -0.671220 -0.637665 -0.597777 -0.560689 -0.542060 -0.521971 -0.501802 -0.461997 -0.448284 -0.435324 -0.423135 -0.414759 -0.407300 -0.403290 -0.391067 -0.382254 -0.375106 -0.370688 -0.369030 -0.366059 -0.349035 -0.344317 -0.334806 -0.318136 -0.312825 -0.304110 -0.299317 -0.291396 -0.267406 -0.253488 -0.225183 -0.222618 -0.217822 -0.208787 -0.040684 -0.037808 -0.033351 0.041376 0.060059 0.084891 0.090332 0.093813 0.105824 0.109366 0.113703 0.122792 0.132500 0.136581 0.140291 0.145933 0.153944 0.159516 0.162440 0.170265 0.173401 0.178037 0.179101 0.183733 0.187946 0.195692 0.208444 0.218162 0.229712 0.232076 0.234692 0.252566 0.257387 0.265136 0.269372 0.283254 0.285280 0.307554 0.312992 0.321203 0.333799 0.344797 0.351734 0.352576 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2.934565 3.005860 2.901752 2.919798 2.872869 3.006901 2.996388 2.892811 2.939159 2.804891 2.808505 2.828331 2.855645 2.722301 2.681733 2.681577 2.740786 2.656012 2.804536 2.643860 2.663777 2.890782 2.826307 2.696518 2.769082 2.720201 2.869502 2.922356 5.172138 5.118986 5.310019 57.408011 57.403825 57.412409 57.408967 57.406568 57.391249 57.401153 57.387493 57.381371 57.387353 57.396212 57.381276 105.847358 105.845660 105.843309 6.882327087294D+02 PT4623.200S 2018-03-27T14:21:20.000+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 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.247966 -0.280251 -0.230043 0.076609 -0.364605 -0.479479 -0.755350 0.484419 -0.366598 -0.452171 -0.212363 -0.240989 0.325396 -0.254077 -0.793642 0.269075 0.215259 0.220789 0.231167 0.193644 0.255979 0.224100 0.224047 0.261525 0.236442 0.234371 0.235942 0.234677 0.245763 0.236351 0.271983 0.00000 -9.95283 -9.94841 -9.91383 -9.90714 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79915 -18.76588 -18.75505 -10.02580 -9.96148 -9.95283 -9.94841 -9.91383 -9.90714 -9.90567 -9.90409 -9.90376 -9.90033 -9.89863 -9.89659 -1.00034 -0.93701 -0.92182 -0.77575 -0.73022 -0.69557 -0.67307 -0.67122 -0.63767 -0.59778 -0.56069 -0.54206 -0.52197 -0.50180 -0.46200 -0.44828 -0.43532 -0.42313 -0.41476 -0.40730 -0.40329 -0.39107 -0.38225 -0.37511 -0.37069 -0.36903 -0.36606 -0.34903 -0.34432 -0.33481 -0.31814 -0.31282 -0.30411 -0.29932 -0.29140 -0.26741 -0.25349 -0.22518 -0.22262 -0.21782 -0.20879 -0.04068 -0.03781 -0.03335 0.04138 0.06006 0.08489 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271088 -0.290126 -0.256639 0.038750 -0.327023 -0.402489 -0.699913 0.407573 -0.378686 -0.388790 -0.220626 -0.230401 0.324246 -0.245639 -0.768735 0.245390 0.189009 0.218775 0.231928 0.206265 0.257624 0.215680 0.216695 0.261308 0.227549 0.228861 0.225698 0.229092 0.237542 0.240786 0.277384 0.00000 -4.91508379e-01 -3.08459007e-01 -8.95247107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2493 -0.7840 -2.2755 2.7117 -91.6735 -78.8883 -90.4832 -3.8418 6.5836 -1.5969 -4.6585 8.1267 -3.4682 -3.8418 6.5836 -1.5969 -38.0640 24.5685 -44.5836 -13.9482 7.9060 -3.5260 16.1002 -2.3126 -2.5126 6.5942 -1831.0180 -1624.9071 -901.2764 494.5654 85.6627 386.0908 170.9421 124.5885 163.8846 -568.5483 -431.7238 -426.9053 39.7630 43.1852 145.2809 0 -691.6514367 2.708E-9 1.457E-5 -3.4634958,6.0420204,-2.5785246,-2.8563021,4.8947244,-1.1872326 C01 [X(C12H16O3)] -0.4915084 -0.308459 -0.8952471 @ -0.000007362 0.000020396 0.000016524 -0.000033873 -0.000046718 0.000016134 -0.000005423 -0.000011431 -0.000023656 0.000023127 0.000061952 -0.000007450 -0.000013674 -0.000011928 -0.000008114 0.000033122 -0.000034148 0.000014876 -0.000009149 -0.000027471 0.000011278 -0.000012497 0.000026082 0.000003186 -0.000006486 -0.000008383 -0.000027243 0.000012570 -0.000008980 0.000000860 0.000008603 -0.000000028 0.000003487 0.000007050 0.000013130 -0.000013601 0.000018964 0.000028587 0.000011226 0.000004144 0.000007532 -0.000001330 -0.000009722 -0.000033015 -0.000017339 -0.000007201 -0.000007693 0.000002764 -0.000001647 0.000005842 0.000003318 -0.000006224 0.000000130 0.000000960 -0.000004587 0.000005434 -0.000000889 -0.000004467 0.000005175 0.000001787 -0.000003060 -0.000007092 0.000002220 -0.000009809 -0.000001082 -0.000002794 -0.000000979 -0.000004588 0.000005716 0.000003616 0.000001429 0.000012654 0.000004612 0.000006787 -0.000000385 -0.000003967 0.000003348 -0.000004511 0.000006968 0.000006384 -0.000002106 0.000005919 0.000005270 -0.000003515 0.000002604 -0.000000664 0.000002709 0.000004253 -0.000000956 -0.000001177 0.000004576 0.000006698 0.000004412 192.12659999999994 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000285098 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30214.inp" -scrdir="/scratch/" chk=000285098-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 000285098 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000198 0.000055 0.094652 0.031048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850132e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.4098567699 182 424 182 56 56 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.010768 0.000000 4.562371 2.334475 0.000000 2.515215 1.500494 2.772442 0.000000 1.463601 2.421268 4.173867 1.533777 0.000000 1.469419 3.112966 4.849811 3.312790 2.490520 0.000000 3.865082 2.476735 3.320788 1.535663 2.555996 4.714911 0.000000 2.500738 3.293490 4.419994 3.821117 3.539364 1.525396 5.323657 0.000000 2.857176 3.526766 3.900006 3.811502 3.861292 2.569080 5.317584 1.414261 0.000000 3.809393 4.094804 5.164996 4.957667 4.742887 2.539642 6.383472 1.419032 2.441717 0.000000 4.270675 4.452911 4.236809 4.927357 5.205843 3.865388 6.355771 2.454952 1.414657 2.819197 0.000000 4.959654 4.919428 5.429615 5.862589 5.891435 3.846791 7.274582 2.460294 2.825493 1.412872 2.443742 0.000000 4.048677 1.404256 1.251688 2.471759 3.674368 4.051962 3.229956 3.705456 3.580619 4.310323 4.083960 4.742520 0.000000 5.149445 5.075397 5.011042 5.852743 6.088326 4.370322 7.264863 2.845286 2.454002 2.450414 1.413723 1.415587 4.642014 0.000000 4.929426 2.396804 2.469568 3.792237 4.741069 4.481643 4.533221 3.892411 4.030970 3.974311 4.235882 4.188615 1.510794 4.315259 0.000000 2.693522 2.116899 2.422114 1.105296 2.182009 3.616973 2.183505 3.816130 3.400699 5.048173 4.401272 5.773451 2.558985 5.504442 3.998107 0.000000 2.130664 2.601557 4.724410 2.173629 1.110888 2.637191 2.847718 3.877789 4.520292 4.857725 5.848148 6.114392 3.996148 6.538679 4.828083 3.091720 0.000000 2.049885 3.382409 4.846789 2.154739 1.105225 3.344334 2.729591 4.436156 4.601995 5.711556 5.952380 6.847989 4.553332 6.954230 5.742769 2.572948 1.800252 0.000000 2.069553 4.199957 5.942287 4.294869 3.225220 1.108805 5.641461 2.162893 3.228835 2.881861 4.444746 4.198733 5.156416 4.839810 5.506937 4.583134 3.263662 3.873084 0.000000 2.126207 2.763961 4.835344 3.253033 2.524921 1.108674 4.469831 2.166072 3.336431 2.776633 4.527716 4.133951 3.840777 4.852334 4.099198 3.848347 2.234537 3.508399 1.796057 0.000000 4.679158 2.733183 2.821573 2.177137 3.505992 5.427311 1.102443 5.788410 5.630930 6.765371 6.477418 7.488915 2.998274 7.361846 4.295679 2.507487 3.830825 3.753312 6.431986 5.177333 0.000000 4.131805 3.443258 4.091166 2.182389 2.835242 5.229099 1.105573 5.941419 5.832792 7.121159 6.921343 8.040163 4.188644 7.954927 5.566009 2.540430 3.267206 2.555417 6.051220 5.126299 1.785807 0.000000 4.220570 2.735648 4.039489 2.189758 2.808866 4.887708 1.104901 5.663399 5.908829 6.594731 6.993662 7.585354 3.671806 7.764957 4.729321 3.105708 2.652802 3.049304 5.753784 4.413522 1.794409 1.794198 0.000000 2.454455 3.489297 3.748101 3.335338 3.387526 2.764930 4.798224 2.164794 1.094263 3.428344 2.187643 3.919669 3.662177 3.449699 4.482005 2.727051 4.252225 3.929589 3.438580 3.611161 5.156677 5.142353 5.515687 0.000000 4.172620 4.461609 5.864818 5.389284 5.005943 2.734543 6.726482 2.183703 3.438407 1.098118 3.917301 2.175540 4.861694 3.442401 4.388368 5.675600 4.881143 5.991704 2.860774 2.657250 7.183844 7.495123 6.763128 4.335690 0.000000 4.891005 5.024057 4.334106 5.326394 5.753503 4.742868 6.666446 3.443621 2.175762 3.914963 1.095790 3.438729 4.491257 2.179305 4.798407 4.605374 6.521542 6.381380 5.335462 5.451375 6.682506 7.140444 7.429336 2.517122 5.013072 0.000000 5.936295 5.749281 6.272250 6.808341 6.830487 4.716056 8.171019 3.450651 3.921607 2.177050 3.439124 1.096132 5.527521 2.181859 4.728590 6.787853 6.943843 7.818712 4.967375 4.864118 8.357109 8.989264 8.401720 5.015750 2.500287 4.347878 0.000000 6.215686 5.983452 5.616778 6.791327 7.129182 5.466038 8.153509 3.941023 3.447663 3.444241 2.182355 2.183094 5.371599 1.095741 4.924886 6.376341 7.598388 7.982057 5.913373 5.926311 8.151696 8.851361 8.686363 4.357949 4.347526 2.514866 2.516362 0.000000 5.172156 2.548520 3.266884 4.023404 4.827731 4.625944 4.585489 4.306383 4.742695 4.273440 5.106225 4.679406 2.164492 5.081019 1.102190 4.496984 4.661403 5.854558 5.598956 3.991351 4.431995 5.675301 4.517670 5.200640 4.418195 5.774970 5.095780 5.737001 0.000000 5.911775 3.324606 2.645359 4.600892 5.703036 5.520130 5.180592 4.795581 4.733882 4.794279 4.666785 4.735072 2.148175 4.669559 1.099949 4.667788 5.849097 6.652542 6.543626 5.190958 4.729634 6.192485 5.436822 5.175068 5.267293 5.055649 5.172317 5.063330 1.809232 0.000000 4.706003 2.794175 3.060551 4.152496 4.845962 4.017407 5.172207 3.156535 3.374467 3.005944 3.446676 3.094128 2.142927 3.316824 1.105604 4.269241 4.968787 5.892231 4.952731 3.763746 5.088702 6.149291 5.405788 4.051982 3.495971 4.153220 3.630368 3.962804 1.783420 1.794641 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:7,15,14,11,12,9,10,5,6,4,13,8,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.1/rA:31OOO1CCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s1;s4;s6;s8;s8;s9;s10;s2s3;s11s12;s13;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s11;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8618401 0.4547583 0.3603528 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= 7503 NPrTT= 38038 LenC2= 7054 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.09D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.358220604469 -691.346402635074 0.011817969395 -691.514304435776 -0.167901800702 -691.097770483619 0.416533952157 -691.618595519534 -0.520825035915 -691.649700508444 -0.031104988910 -691.651140581340 -0.001440072896 -691.651186271352 -0.000045690012 -691.651190571600 -0.000004300248 -691.651398079779 -0.000207508179 -691.651398568425 -0.000000488646 -691.651398599499 -0.000000031073 -691.651398837903 -0.000000238404 -691.651398848732 -0.000000010830 -691.651398851337 -0.000000002605 -691.651398851529 -0.000000000191 -691.651398851568 -0.000000000040 -691.651398851553 0.000000000016 -691.651398852 18 6.882329120499e+02 -3.651079526114e+03 1.252785358443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742804. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 1.82D+02 5.44D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 3.90D+01 1.70D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.52D-01 4.73D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 3.42D-05 5.65D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.58D-09 4.64D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 3.62D-13 5.65D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 2.61D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.642 -24.097 120.083 9.689 11.954 122.532 233.631 -54.268 205.370 26.472 43.390 257.508 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1825.600S 2018-03-27T14:29:12.000+02:00 -18.79916 -18.76590 -18.75505 -10.02581 -9.96148 -9.95283 -9.94841 -9.91381 -9.90713 -9.90566 -9.90409 -9.90377 -9.90033 -9.89862 -9.89659 -1.00034 -0.93701 -0.92182 -0.77573 -0.73022 -0.69556 -0.67307 -0.67122 -0.63767 -0.59778 -0.56069 -0.54206 -0.52197 -0.50180 -0.46198 -0.44829 -0.43533 -0.42314 -0.41476 -0.40730 -0.40329 -0.39107 -0.38225 -0.37511 -0.37069 -0.36903 -0.36606 -0.34904 -0.34432 -0.33481 -0.31814 -0.31283 -0.30411 -0.29932 -0.29140 -0.26741 -0.25350 -0.22518 -0.22262 -0.21782 -0.20880 -0.04068 -0.03780 -0.03335 0.04136 0.06007 0.08490 0.09035 0.09382 0.10583 0.10937 0.11371 0.12280 0.13249 0.13658 0.14029 0.14593 0.15395 0.15950 0.16244 0.17027 0.17339 0.17804 0.17910 0.18373 0.18793 0.19569 0.20845 0.21816 0.22970 0.23206 0.23470 0.25257 0.25739 0.26512 0.26936 0.28324 0.28528 0.30754 0.31298 0.32119 0.33375 0.34480 0.35173 0.35258 0.35942 0.36844 0.37155 0.37475 0.38904 0.39263 0.39613 0.40831 0.41960 0.42513 0.44062 0.44929 0.45095 0.47483 0.48046 0.48499 0.50261 0.50478 0.53984 0.55509 0.58032 0.59032 0.61604 0.62339 0.63302 0.65176 0.68548 0.70476 0.72793 0.74015 0.76984 0.80292 0.82595 0.84525 0.86062 0.89651 0.89913 0.91962 0.92956 0.93607 0.94935 0.96101 0.98014 1.00471 1.02325 1.04002 1.04871 1.06015 1.08264 1.09249 1.10219 1.11256 1.12089 1.14260 1.16361 1.17648 1.20340 1.21691 1.25179 1.27341 1.29796 1.33751 1.44827 1.49540 1.66465 1.71750 1.75359 22.30196 22.38121 22.46075 22.53140 22.55787 22.57707 22.62134 22.62495 22.63260 22.65976 22.68109 22.77901 41.51435 41.53767 41.54340 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.271074 -0.290138 -0.256648 0.038862 -0.327137 -0.402543 -0.699882 0.407873 -0.378797 -0.388718 -0.220713 -0.230394 0.324279 -0.245635 -0.768764 0.245375 0.189027 0.218767 0.231886 0.206282 0.257593 0.215663 0.216676 0.261299 0.227506 0.228848 0.225694 0.229078 0.237555 0.240800 0.277379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.271074 -0.290138 -0.256648 0.284236 0.080658 0.035625 -0.009949 0.407873 -0.117498 -0.161213 0.008135 -0.004700 0.324279 -0.016557 -0.013029 0.00000 1.91541121e-01 -2.50261650e-01 -1.01954382e+00 1.50641714e+02 -2.40973952e+01 1.20083383e+02 9.68913444e+00 1.19542005e+01 1.22532055e+02 -13.2171 -7.6691 0.0005 0.0007 0.0008 6.8640 20.9744 32.9906 44.6065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8267 32.7758 44.5145 61.5154 84.4703 105.6462 132.2602 157.6204 180.6661 185.2611 208.3180 224.4397 304.3438 351.7428 386.0550 402.1576 417.3285 442.8554 453.9908 496.1114 572.1599 578.8592 606.6590 614.5771 702.2384 735.7328 763.1393 788.1496 855.0517 859.1077 889.8485 906.6283 928.9736 933.7720 980.4941 988.4608 991.7887 996.5599 1009.0768 1024.5345 1046.5574 1063.3455 1070.0635 1081.4432 1112.1487 1149.4545 1170.3436 1180.4439 1201.4202 1205.1416 1238.9546 1261.8565 1298.2559 1303.3144 1337.7925 1349.8509 1368.4119 1384.8536 1388.9067 1390.6981 1435.4813 1439.6371 1451.0190 1454.2030 1455.1974 1465.1555 1480.4280 1481.3325 1592.3928 1613.9828 1649.5214 2958.2807 2962.8605 2990.1725 3001.6202 3016.7449 3040.0865 3059.0288 3086.4271 3094.5801 3104.4537 3107.2868 3126.9804 3138.2714 3139.2642 3155.5209 3168.2103 4.4703 4.2199 4.6894 5.5535 2.8664 1.1638 2.6558 4.2557 1.9418 3.6135 1.5520 2.5982 3.9851 3.4533 3.6755 2.8702 3.9467 2.1160 2.8479 3.5507 3.5940 4.5685 4.4414 6.4353 2.7010 1.2873 3.5036 4.3898 2.6349 1.3007 3.9668 1.3648 2.3439 1.7607 1.3748 6.1595 1.7256 1.6481 1.6505 2.1694 1.6556 3.3387 2.5256 1.8366 2.1713 1.9804 1.0573 1.1362 3.1413 2.6091 1.2230 1.1463 1.4075 1.3622 1.2596 1.4432 1.3913 1.2450 2.3023 1.5352 1.6115 1.2625 1.1036 1.0648 1.0534 1.0575 1.0494 2.2455 6.1083 6.0315 9.3634 1.0581 1.0620 1.0366 1.0379 1.1053 1.0856 1.0992 1.0989 1.0952 1.1000 1.0876 1.0867 1.1014 1.0926 1.0958 1.0988 0.0011 0.0027 0.0055 0.0124 0.0121 0.0077 0.0274 0.0623 0.0373 0.0731 0.0397 0.0771 0.2175 0.2517 0.3227 0.2735 0.4050 0.2445 0.3458 0.5149 0.6932 0.9019 0.9631 1.4321 0.7848 0.4105 1.2022 1.6066 1.1350 0.5656 1.8506 0.6610 1.1918 0.9045 0.7787 3.5458 1.0001 0.9643 0.9902 1.3417 1.0684 2.2242 1.7039 1.2655 1.5824 1.5416 0.8533 0.9328 2.6714 2.2326 1.1061 1.0754 1.3977 1.3633 1.3281 1.5494 1.5350 1.4068 2.6168 1.7493 1.9565 1.5416 1.3690 1.3267 1.3143 1.3375 1.3550 2.9032 9.1258 9.2570 15.0107 5.4557 5.4928 5.4606 5.5094 5.9265 5.9113 6.0602 6.1675 6.1792 6.2461 6.1870 6.2606 6.3910 6.3438 6.4287 6.4985 0.5322 0.3555 1.6285 1.1358 1.3831 0.3395 6.9895 2.5478 2.7272 5.1799 1.4255 4.1305 6.3380 3.1298 6.1419 0.0478 2.3840 4.3488 13.2051 10.5238 7.2585 5.6313 2.4270 0.0516 16.0232 94.6830 4.0047 2.9799 12.0539 0.2979 41.5442 0.9938 13.3438 10.3061 1.0502 0.8857 20.0668 35.4112 36.4524 7.1388 10.7669 127.3652 34.5259 26.2650 11.3917 21.9266 0.1617 1.7165 232.9115 6.4179 23.1624 2.2559 2.2274 5.1942 4.1419 5.6823 2.2598 44.6821 16.0053 12.9198 7.3404 9.9950 14.5609 13.2954 11.8885 13.6625 12.1421 13.3523 0.8379 6.6283 152.3611 26.1284 66.7302 25.8744 4.6533 24.6128 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