Gaussian 09 GINC-KIMIK2076 CBGUSER 000075712 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27500.inp" -scrdir="/scratch/" chk=000075712.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075712 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 16 16 16 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 1.3654 1.3619 1.223 1.2248 1.5369 1.5331 1.0922 1.0975 1.5366 1.0969 1.097 1.5353 1.0976 1.0933 1.5368 1.0939 1.0978 1.5306 1.0966 1.0975 1.5338 1.0973 1.0942 1.5128 1.0958 1.0965 1.5194 1.0961 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 12 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 2 10 10 3 11 11 118.7127 113.4944 109.4477 108.4237 111.3676 108.1711 105.5816 115.0408 108.7886 108.6833 108.6389 108.8256 106.5329 114.0533 108.3418 111.5724 108.4719 108.5169 105.4943 113.9158 109.9102 108.1274 111.2777 107.9522 105.2187 115.5418 109.3793 107.7104 108.8538 108.4592 106.5198 112.8829 108.2907 111.8169 108.4772 109.5385 105.5077 112.6579 111.4515 109.89 109.4182 107.7036 105.3998 114.8783 109.1194 109.372 107.8844 107.2059 108.178 127.5906 108.5605 123.7793 126.8555 110.4661 122.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 10 3 11 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 1 3 1 3 1 3 -6.1214 170.9081 8.8912 -172.4907 65.9176 -56.1927 -171.8092 -59.1688 178.7209 63.1044 -173.8692 64.0205 -51.596 -163.1228 75.979 -39.7247 -39.0731 -159.9713 84.325 76.521 -44.3772 -160.081 66.7055 -58.9444 -173.2969 -171.1036 63.2465 -51.106 -55.491 178.8591 64.5066 62.4877 -60.7257 -176.1139 -176.6865 60.1001 -55.2881 -62.5499 174.2367 58.8485 -145.3456 94.5343 -21.2917 -20.4218 -140.5419 103.6322 94.5582 -25.5619 -141.3879 52.0631 -71.38 172.1596 175.5532 52.1102 -64.3502 -68.9316 167.6254 51.165 65.8483 -55.4188 -173.5757 -174.1386 64.5942 -53.5626 -59.4488 179.2841 61.1272 -91.5473 85.6209 33.0187 -149.813 147.1038 -35.728 27.2911 -154.0223 149.23 -32.0835 -94.4686 84.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5851 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.30D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00183 0.00362 0.00412 0.00523 0.00787 0.01047 0.01640 0.02034 0.02570 0.03378 0.03443 0.03494 0.03859 0.04044 0.04140 0.04480 0.04655 0.04713 0.04760 0.04786 0.04855 0.05216 0.05493 0.06007 0.07572 0.08182 0.08323 0.08480 0.08530 0.08577 0.08597 0.08813 0.08875 0.09738 0.10000 0.11038 0.12277 0.12402 0.12593 0.12709 0.12971 0.14740 0.14926 0.16457 0.21123 0.22151 0.22249 0.22992 0.23925 0.24502 0.27466 0.28194 0.28369 0.28839 0.29005 0.29159 0.29364 0.29746 0.30679 0.33318 0.33768 0.33934 0.33950 0.33979 0.33983 0.33996 0.34036 0.34060 0.34080 0.34139 0.34162 0.34371 0.34521 0.34794 0.34846 0.35080 0.37104 0.44416 0.88811 0.91524 RFO step: Lambda=-5.86146616D-08. 1 2 0.00059489 0.00000037 0.00000168 0.00000166 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 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 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.73429 2.73017 2.33883 2.33884 2.93540 2.93031 2.09056 2.09460 2.93439 2.09616 2.09629 2.92819 2.09450 2.09397 2.93489 2.09297 2.09382 2.95534 2.09309 2.09095 2.91955 2.09312 2.08592 2.86829 2.08057 2.08822 2.88642 2.09054 2.09696 2.18132 1.97869 1.89765 1.90870 1.91628 1.90526 1.85305 1.98650 1.90327 1.90699 1.90545 1.90129 1.85584 2.01046 1.90508 1.91585 1.89146 1.89185 1.84153 1.98327 1.90140 1.90886 1.91087 1.90899 1.84536 2.00281 1.92293 1.89991 1.87527 1.88870 1.86949 1.98325 1.91290 1.91919 1.89014 1.89320 1.86096 1.93353 1.93842 1.89633 1.91009 1.88825 1.89610 2.02771 1.94743 1.92223 1.85321 1.85437 1.84797 2.16694 1.89305 2.21950 2.15606 1.92520 2.19988 0.06850 3.12353 0.48684 -2.71999 1.22187 -0.91017 -2.93190 -0.91467 -3.04671 1.21475 -2.93089 1.22026 -0.80147 -2.78519 1.36612 -0.64438 -0.65902 -2.79090 1.48178 1.36566 -0.76622 -2.77672 1.21582 -0.91962 -2.92883 -2.93652 1.21122 -0.79799 -0.91674 -3.05218 1.22179 1.08151 -1.03746 -3.08264 -3.06250 1.10172 -0.94346 -1.07207 3.09215 1.04697 -2.65955 1.50648 -0.53384 -0.52935 -2.64650 1.59637 1.48517 -0.63198 -2.67230 0.89319 -1.23343 2.96519 3.03799 0.91137 -1.17319 -1.23196 2.92460 0.84004 1.13129 -0.99619 -3.04322 -3.02208 1.13363 -0.91340 -1.00880 -3.13628 1.09987 -1.83416 1.21754 0.30899 -2.92250 2.37214 -0.85935 0.39713 -2.81171 2.57369 -0.63516 -1.74745 1.32689 0.00010 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-0.00002 0.00014 -0.00014 0.00099 0.00086 0.00111 0.00087 0.00016 0.00017 0.00015 0.00016 0.00017 0.00015 0.00015 0.00016 0.00014 0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00003 -0.00002 0.00015 0.00010 0.00010 0.00014 0.00009 0.00009 0.00013 0.00008 0.00008 -0.00013 -0.00015 -0.00013 -0.00009 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00006 0.00003 0.00000 0.00001 0.00011 0.00008 0.00000 0.00010 0.00007 -0.00016 -0.00016 -0.00018 -0.00020 -0.00020 -0.00022 -0.00016 -0.00016 -0.00018 0.00074 0.00079 0.00083 0.00068 0.00073 0.00077 0.00069 0.00075 0.00078 -0.00026 -0.00040 -0.00023 -0.00037 -0.00029 -0.00042 -0.00143 -0.00166 -0.00152 -0.00176 -0.00159 -0.00182 0.00023 -0.00026 -0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00007 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00004 0.00001 0.00000 0.00000 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0.00007 0.00003 0.00006 -0.00012 0.00001 -0.00013 0.00001 -0.00025 -0.00011 0.00037 -0.00039 -0.00009 0.00009 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00009 0.00002 -0.00001 0.00000 -0.00008 -0.00003 0.00006 0.00003 0.00000 0.00002 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00006 0.00001 -0.00003 0.00003 0.00000 0.00007 -0.00002 0.00004 -0.00006 -0.00005 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00010 -0.00007 0.00001 0.00010 0.00007 -0.00001 0.00000 0.00003 0.00008 -0.00007 -0.00002 -0.00002 0.00008 -0.00011 0.00021 -0.00002 -0.00004 -0.00013 -0.00014 -0.00013 0.00026 -0.00006 0.00021 -0.00016 0.00105 0.00097 0.00105 0.00095 0.00008 0.00009 0.00007 0.00011 0.00012 0.00010 0.00007 0.00008 0.00006 0.00003 0.00008 0.00012 -0.00003 0.00002 0.00005 0.00001 0.00006 0.00009 0.00021 0.00025 0.00022 0.00020 0.00023 0.00021 0.00020 0.00024 0.00021 0.00009 0.00008 0.00007 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00008 -0.00009 -0.00004 -0.00009 -0.00011 -0.00006 -0.00014 -0.00015 -0.00010 -0.00021 -0.00014 -0.00018 -0.00018 -0.00011 -0.00015 -0.00017 -0.00010 -0.00014 0.00071 0.00077 0.00087 0.00063 0.00069 0.00079 0.00071 0.00077 0.00087 -0.00017 -0.00028 -0.00019 -0.00030 -0.00026 -0.00037 -0.00155 -0.00164 -0.00165 -0.00175 -0.00183 -0.00193 2.73467 2.72978 2.33874 2.33893 2.93539 2.93032 2.09056 2.09461 2.93440 2.09617 2.09629 2.92823 2.09450 2.09399 2.93489 2.09296 2.09383 2.95528 2.09310 2.09094 2.91958 2.09312 2.08591 2.86824 2.08056 2.08823 2.88651 2.09055 2.09695 2.18132 1.97861 1.89762 1.90876 1.91632 1.90526 1.85307 1.98645 1.90328 1.90702 1.90546 1.90129 1.85584 2.01051 1.90501 1.91586 1.89143 1.89187 1.84153 1.98334 1.90139 1.90890 1.91081 1.90894 1.84537 2.00277 1.92297 1.89989 1.87528 1.88871 1.86949 1.98315 1.91283 1.91920 1.89025 1.89327 1.86095 1.93353 1.93845 1.89641 1.91002 1.88823 1.89608 2.02779 1.94732 1.92243 1.85319 1.85433 1.84784 2.16680 1.89293 2.21975 2.15600 1.92541 2.19972 0.06955 3.12450 0.48789 -2.71904 1.22195 -0.91008 -2.93183 -0.91456 -3.04659 1.21485 -2.93082 1.22033 -0.80141 -2.78516 1.36621 -0.64427 -0.65906 -2.79088 1.48183 1.36566 -0.76616 -2.77663 1.21604 -0.91937 -2.92861 -2.93632 1.21146 -0.79778 -0.91654 -3.05195 1.22200 1.08160 -1.03737 -3.08257 -3.06247 1.10173 -0.94346 -1.07205 3.09216 1.04697 -2.65963 1.50639 -0.53388 -0.52944 -2.64661 1.59631 1.48503 -0.63214 -2.67240 0.89298 -1.23357 2.96501 3.03781 0.91126 -1.17335 -1.23213 2.92450 0.83990 1.13200 -0.99542 -3.04234 -3.02144 1.13432 -0.91261 -1.00810 -3.13552 1.10074 -1.83433 1.21725 0.30880 -2.92280 2.37188 -0.85972 0.39559 -2.81336 2.57204 -0.63691 -1.74928 1.32496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.004848 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.542976e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 1.4469 1.4447 1.2377 1.2377 1.5533 1.5507 1.1063 1.1084 1.5528 1.1092 1.1093 1.5495 1.1084 1.1081 1.5531 1.1076 1.108 1.5639 1.1076 1.1065 1.545 1.1076 1.1038 1.5178 1.101 1.105 1.5274 1.1063 1.1097 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 12 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 2 10 10 3 11 11 124.9807 113.3708 108.7272 109.3603 109.7949 109.1631 106.1722 113.8183 109.0496 109.2624 109.174 108.9357 106.3321 115.1909 109.153 109.7702 108.3725 108.3948 105.5118 113.6331 108.9425 109.3699 109.4849 109.3771 105.7311 114.7528 110.176 108.8567 107.4452 108.2144 107.1141 113.6318 109.6009 109.9612 108.2973 108.4724 106.6253 110.7833 111.0634 108.6514 109.44 108.1885 108.6387 116.1791 111.5793 110.1354 106.1813 106.2477 105.881 124.1567 108.4639 127.1678 123.5329 110.3056 126.0436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 2 10 3 11 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 1 3 1 3 1 3.9247 178.965 27.8939 -155.8437 70.008 -52.1489 -167.9854 -52.4066 -174.5635 69.6 -167.9276 69.9155 -45.9211 -159.5795 78.2731 -36.9205 -37.7593 -159.9067 84.8998 78.2463 -43.901 -159.0946 69.6616 -52.6903 -167.8095 -168.2501 69.398 -45.7212 -52.5253 -174.8773 70.0036 61.9659 -59.4418 -176.6221 -175.4683 63.124 -54.0563 -61.4252 177.1671 59.9868 -152.3812 86.3149 -30.5866 -30.3294 -151.6333 91.4652 85.0939 -36.2099 -153.1115 51.176 -70.6703 169.8929 174.064 52.2177 -67.2191 -70.5863 167.5674 48.1306 64.8183 -57.0773 -174.3634 -173.1522 64.9521 -52.334 -57.8002 -179.6958 63.0181 -105.0895 69.7597 17.7036 -167.4472 135.9138 -49.237 22.754 -161.0993 147.4615 -36.3919 -100.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323266 0.000000 2.314352 2.636219 0.000000 3.244393 4.720813 5.168804 0.000000 3.766429 5.504311 5.239093 1.536910 0.000000 3.124093 3.830842 4.767800 1.533054 2.567288 0.000000 3.195764 5.035426 4.105207 2.592786 1.536631 3.185749 0.000000 3.194664 3.248230 4.971824 2.574143 3.926297 1.535333 4.451943 0.000000 2.717150 4.920344 3.682894 3.203465 2.576332 3.973754 1.536760 4.878103 0.000000 2.338367 2.416969 4.242861 3.167639 4.445665 2.593528 4.635662 1.530583 4.575490 0.000000 2.368699 4.268679 2.412014 4.244590 3.851178 4.582615 2.558730 5.242102 1.533759 4.659270 0.000000 1.365430 1.223022 2.766253 3.663578 4.532804 3.031924 4.210679 2.532827 4.018688 1.512800 3.652284 0.000000 1.361940 2.777334 1.224839 4.147201 4.217681 4.020983 3.159677 4.348619 2.573315 3.622535 1.519446 2.346503 0.000000 2.704404 4.438954 4.862883 1.092194 2.161654 2.182492 2.834881 2.706127 2.876754 2.747447 3.844153 3.259025 3.749362 0.000000 4.236904 5.582283 6.244457 1.097494 2.152382 2.145729 3.510987 2.937164 4.131471 3.726220 5.281956 4.523827 5.219128 1.743942 0.000000 4.584981 6.044587 5.853371 2.156693 1.096933 2.772594 2.154514 4.267917 3.498601 5.077714 4.664666 5.192293 4.961901 3.058990 2.493939 0.000000 4.425018 6.365155 5.983356 2.155358 1.096968 3.492307 2.156953 4.718258 2.777959 5.125367 4.257048 5.310063 4.877878 2.498706 2.411573 1.758249 0.000000 4.190426 4.670540 5.650162 2.148038 2.926854 1.097617 3.754703 2.151718 4.799546 3.511220 5.490263 4.020039 4.987628 3.048473 2.356137 2.714722 3.829509 0.000000 2.719503 3.321539 3.916506 2.185857 2.703131 1.093267 2.777732 2.149100 3.626372 2.850638 3.964572 2.710533 3.314300 2.703034 3.049672 2.888741 3.756701 1.743884 0.000000 2.903459 4.336799 3.467866 2.840967 2.168580 2.862833 1.093907 4.087139 2.185944 4.326823 2.595693 3.708083 2.742263 3.180437 3.848545 2.506426 3.064810 3.413619 2.125097 0.000000 4.199639 5.977640 4.744104 3.508187 2.148503 4.110179 1.097788 5.468332 2.146331 5.724283 3.070889 5.238225 3.928912 3.842002 4.292216 2.403017 2.493313 4.500172 3.659501 1.741334 0.000000 4.065736 4.218803 6.002948 2.825676 4.310535 2.162641 5.121099 1.096569 5.538896 2.151722 6.083010 3.464705 5.302412 2.956078 2.771057 4.611441 4.939790 2.475698 3.053682 4.917658 6.116773 0.000000 3.767876 3.138523 5.141398 3.491935 4.695819 2.141712 5.098086 1.097496 5.641195 2.147309 5.824327 2.836124 4.759898 3.746691 3.854121 4.870410 5.589431 2.419130 2.441071 4.532170 6.055592 1.758230 0.000000 3.759572 5.980790 4.521289 3.976369 3.092005 4.928309 2.150392 5.896882 1.097312 5.606778 2.150186 5.087646 3.491655 3.665215 4.767274 3.944361 2.946843 5.673728 4.631960 2.992368 2.266981 6.482990 6.694957 0.000000 2.475305 4.785855 4.038250 2.805391 2.632892 3.762390 2.192857 4.439994 1.094159 4.001569 2.161504 3.720307 2.822135 2.159602 3.632326 3.703217 2.694128 4.678168 3.676171 2.834830 2.997791 4.963805 5.334427 1.744506 0.000000 2.417498 3.233634 4.610097 2.981488 4.270887 2.963487 4.560145 2.184075 4.267537 1.095788 4.539338 2.142793 3.775418 2.246803 3.443970 5.058759 4.738818 3.931936 3.375863 4.507740 5.653750 2.457935 3.064485 5.197068 3.481036 0.000000 3.199953 2.604298 4.845932 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85926 0.95402 0.85488 1.19880 1.07215 1.21084 0.35133 0.16275 0.42247 1.13253 0.85911 0.98311 0.83894 1.05617 1.30945 1.01669 0.25137 0.39965 0.29514 1.13253 0.85911 0.98219 0.84185 1.16089 1.21123 1.01042 0.28643 0.37292 0.29787 1.17425 0.81423 0.72441 0.61429 0.88211 0.90139 0.89362 0.06695 0.14210 0.16485 1.17428 0.81422 0.72566 0.62185 0.88920 0.86319 0.91526 0.15623 0.07159 0.17595 1.17425 0.81422 0.72389 0.61986 0.86977 0.91845 0.88960 0.07259 0.17107 0.15204 1.17426 0.81423 0.72486 0.61998 0.92039 0.87364 0.88006 0.17152 0.09478 0.14330 1.17427 0.81422 0.72629 0.62075 0.88544 0.88798 0.89765 0.10164 0.15946 0.14308 1.17425 0.81423 0.72412 0.62147 0.88046 0.90018 0.89712 0.12334 0.08768 0.14634 1.17420 0.81415 0.72625 0.65569 0.93761 0.86163 0.90792 0.19215 0.10557 0.16106 1.17422 0.81414 0.72824 0.64350 0.85248 0.90846 0.93932 0.09065 0.16791 0.22100 1.17457 0.81387 0.80871 0.22825 0.79849 0.88362 0.78578 0.10170 0.05385 0.11862 1.17457 0.81390 0.80903 0.23224 0.90591 0.79767 0.76474 0.05943 0.07692 0.12938 0.52262 0.26545 0.51955 0.27494 0.51905 0.28375 0.51934 0.27725 0.51890 0.26734 0.52351 0.26164 0.52221 0.27028 0.51964 0.26476 0.51772 0.26711 0.51712 0.25340 0.51931 0.26380 0.51884 0.26150 0.51465 0.25562 0.51236 0.24772 0.51147 0.24251 0.51188 0.24251 4.0384 1.7908 -2.2286 4.9479 -87.7109 -75.1693 -78.0055 -7.2019 6.1029 3.1664 -7.4156 5.1259 2.2897 -7.2019 6.1029 3.1664 7.4764 -3.4870 0.1209 3.2903 4.4815 -13.8732 -7.5737 -2.4715 -9.6663 -3.8412 -1534.6639 -1418.8779 -267.5666 -7.9026 29.4315 -21.6495 20.9240 -4.1347 -0.3867 -486.6968 -287.3668 -279.7159 4.6540 15.6912 0.7875 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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374089 0.000000 2.365301 2.948457 0.000000 3.412321 4.571256 5.477240 0.000000 3.876190 5.242538 5.480141 1.553346 0.000000 3.362206 3.633943 5.254755 1.550655 2.593913 0.000000 3.189246 4.699060 4.246106 2.602355 1.552810 3.236751 0.000000 3.387070 3.173000 5.389163 2.617444 3.966746 1.549534 4.465002 0.000000 2.763995 4.855022 3.765202 3.239362 2.599386 4.095238 1.553077 4.965259 0.000000 2.405932 2.470926 4.444996 3.212044 4.460491 2.622238 4.567542 1.563898 4.594011 0.000000 2.439657 4.378134 2.467695 4.368491 3.925120 4.836825 2.592802 5.454402 1.544961 4.764914 0.000000 1.446925 1.237657 3.009563 3.651577 4.462313 3.009915 4.061028 2.536565 4.041568 1.517833 3.797491 0.000000 1.444745 2.975329 1.237662 4.388774 4.379703 4.405934 3.212042 4.685094 2.608093 3.804856 1.527429 2.564717 0.000000 2.783634 4.338222 5.012397 1.106277 2.177195 2.188669 2.780122 2.724548 2.847644 2.757671 3.873061 3.233933 3.869294 0.000000 4.405106 5.487928 6.553890 1.108416 2.187012 2.182091 3.536748 3.014936 4.131811 3.809899 5.372356 4.547577 5.451620 1.770734 0.000000 4.689888 5.684186 6.130043 2.183587 1.109241 2.774411 2.184734 4.297518 3.534292 5.081682 4.750957 5.076247 5.136413 3.088638 2.578992 0.000000 4.555851 6.189427 6.177426 2.186406 1.109311 3.530161 2.181684 4.788402 2.781535 5.193746 4.289864 5.305175 5.010834 2.569580 2.428133 1.775676 0.000000 4.444703 4.449481 6.207197 2.181920 2.987625 1.108363 3.865338 2.170755 4.949937 3.552911 5.779146 4.002855 5.409965 3.076688 2.408870 2.760848 3.877108 0.000000 2.971785 3.038274 4.475567 2.189697 2.683855 1.108082 2.801804 2.170841 3.775216 2.866540 4.271129 2.661738 3.750056 2.695991 3.076412 2.809724 3.760425 1.764432 0.000000 2.740659 3.790414 3.613205 2.786027 2.180471 2.851570 1.107551 3.985863 2.187745 4.088999 2.646359 3.361700 2.749612 3.007396 3.839231 2.570188 3.090540 3.515915 2.093639 0.000000 4.153317 5.531361 4.780759 3.536389 2.186356 4.126340 1.108000 5.457072 2.186685 5.638252 3.048680 5.034280 3.889254 3.833593 4.356444 2.424995 2.577427 4.574568 3.606165 1.766283 0.000000 4.213375 4.190998 6.359284 2.877961 4.381053 2.193578 5.150671 1.107617 5.590485 2.170529 6.241243 3.469892 5.583888 2.969896 2.865829 4.705891 5.030289 2.530040 3.094201 4.845795 6.150167 0.000000 3.989894 3.051280 5.667373 3.548110 4.750114 2.175693 5.143707 1.106482 5.774082 2.179875 6.105343 2.849785 5.167874 3.776548 3.943633 4.903208 5.666598 2.449816 2.488736 4.483528 6.054188 1.781129 0.000000 3.821705 5.952432 4.604059 3.958307 3.067509 5.008956 2.189306 5.957157 1.107633 5.624775 2.165235 5.136102 3.526275 3.608815 4.690092 3.939158 2.872205 5.775543 4.753265 3.059267 2.382393 6.495891 6.805658 0.000000 2.491056 4.746344 4.067928 2.805663 2.659643 3.816056 2.191108 4.459694 1.103821 3.975312 2.164718 3.726746 2.836046 2.103265 3.592942 3.740323 2.748601 4.752480 3.757739 2.740247 3.062998 4.939070 5.389065 1.773383 0.000000 2.394586 3.313146 4.653324 3.011829 4.273845 2.980322 4.455874 2.212603 4.212110 1.100989 4.532282 2.151360 3.826008 2.244484 3.512397 5.067414 4.803039 3.967708 3.377710 4.231498 5.562391 2.468510 3.095881 5.141420 3.390433 0.000000 3.231520 2.745440 4.994928 4.246786 5.550733 3.544303 5.657351 2.184551 5.626786 1.105039 5.658826 2.138230 4.553828 3.789940 4.723069 6.134608 6.270949 4.336352 3.799089 5.126235 6.719581 2.532905 2.419472 6.653816 4.978803 1.791915 0.000000 3.294519 4.852914 2.644316 5.056396 4.360289 5.420014 2.849417 6.178680 2.206338 5.614622 1.106265 4.504728 2.121001 4.739925 6.081938 5.006662 4.753011 6.259187 4.698427 2.824279 2.920454 7.038654 6.721842 2.556597 3.099297 5.509038 6.506035 0.000000 2.991722 5.048217 2.864714 5.111436 4.752569 5.706385 3.544055 6.175172 2.190565 5.291600 1.109662 4.404143 2.124345 4.442243 6.036935 5.665430 4.939350 6.697457 5.243389 3.725871 3.967583 6.880849 6.883769 2.454911 2.524896 4.900368 6.095817 1.768333 0.000000 0.8740947 0.7868649 0.4674184 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5836 LenP2D= 20031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.69D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.126172886310 -615.241833270168 -0.115660383858 -615.307319009573 -0.065485739405 -614.759095602662 0.548223406912 -615.504760861425 -0.745665258764 -615.534408129010 -0.029647267585 -615.536894482330 -0.002486353320 -615.536944299642 -0.000049817312 -615.536952444764 -0.000008145122 -615.537047307756 -0.000094862992 -615.537046402999 0.000000904757 -615.537047767556 -0.000001364557 -615.537047796753 -0.000000029198 -615.537047831742 -0.000000034989 -615.537047834259 -0.000000002517 -615.537047834359 -0.000000000100 -615.537047834377 -0.000000000018 -615.537047834 17 6.134395612160e+02 -3.181572540705e+03 1.080380706854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58881695e+00 7.04566205e-01 -8.76801789e-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 8 8 8 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 0.013287578 0.002238918 -0.016529882 -0.022735109 -0.008342071 0.016678147 -0.021724642 -0.009645447 0.015443020 0.003622255 0.000134944 0.003133677 -0.000648737 0.000624689 0.000274897 -0.000438253 0.002722237 -0.003936772 0.005695654 0.001321593 -0.002027648 0.002322704 0.004912388 0.009443243 0.001394242 -0.002819550 -0.002119355 -0.006438694 -0.001291270 -0.014232278 0.007044181 0.005416847 -0.001299797 -0.014256481 0.057699116 -0.010769549 0.034337515 -0.049804907 0.004515027 -0.005142495 -0.004535397 -0.005693461 0.003436927 0.006346845 -0.002824973 0.003970082 0.003498303 0.006218954 0.006407736 -0.000924502 -0.004793988 0.001897634 0.004478392 0.005125945 -0.000905137 -0.008215502 0.003889364 -0.007743179 0.001037822 0.004571423 0.004411957 -0.002875409 0.004868325 0.000692714 0.005529820 -0.004754084 -0.005174873 0.002470525 0.003989541 0.004057873 -0.004808761 -0.003081948 -0.002520953 0.005545773 -0.003429039 0.006336751 -0.001564676 -0.003149757 -0.005360119 0.003284689 0.002339214 -0.003112359 -0.005523102 0.003170368 -0.002714773 -0.006912307 -0.005018617 0.057699116 0.011225135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.554318238670 -615.554826982753 -0.000508744083 -615.554812833493 0.000014149260 -615.554831919247 -0.000019085755 -615.554864402228 -0.000032482980 -615.554864375386 0.000000026842 -615.554864712413 -0.000000337027 -615.554864819981 -0.000000107568 -615.554864869953 -0.000000049972 -615.554864875908 -0.000000005955 -615.554864876072 -0.000000000164 -615.554864876111 -0.000000000039 -615.554864876097 0.000000000014 -615.554864876 13 6.125172136552e+02 -3.146741513033e+03 1.063666668006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.818550 -18.777957 -18.777390 -10.045243 -10.044977 -9.923884 -9.921289 -9.911447 -9.903804 -9.897420 -9.896791 -9.896165 -9.893647 -1.027234 -0.983206 -0.937745 -0.745752 -0.742222 -0.700120 -0.673735 -0.616513 -0.606419 -0.558402 -0.537727 -0.503691 -0.462510 -0.443537 -0.435308 -0.432740 -0.420381 -0.415632 -0.401756 -0.392194 -0.384279 -0.371236 -0.364572 -0.356449 -0.342922 -0.336849 -0.328619 -0.320477 -0.310422 -0.302539 -0.295552 -0.283160 -0.280206 -0.274407 -0.273098 -0.248688 -0.224966 -0.083995 -0.042359 0.047077 0.078628 0.079971 0.085814 0.096483 0.104679 0.115857 0.120809 0.124905 0.131922 0.143428 0.146818 0.148806 0.152487 0.157462 0.163347 0.178853 0.183373 0.185610 0.194506 0.197678 0.207245 0.211413 0.216071 0.224461 0.232623 0.242547 0.249580 0.267207 0.275196 0.285797 0.293352 0.305099 0.320562 0.323917 0.327738 0.333838 0.354791 0.368649 0.379226 0.388564 0.400894 0.405295 0.411710 0.424889 0.439008 0.446496 0.456825 0.461569 0.484258 0.485726 0.499331 0.508259 0.515050 0.536520 0.547191 0.568989 0.633784 0.640944 0.646876 0.715857 0.731856 0.741346 0.755321 0.776439 0.824518 0.854688 0.866247 0.889793 0.897033 0.909042 0.937175 0.950277 0.961482 0.990453 1.002674 1.020869 1.066247 1.086042 1.098760 1.107775 1.113795 1.128362 1.137144 1.153084 1.173579 1.178060 1.274027 1.293567 1.324389 1.349752 1.379486 1.446365 1.487930 1.632084 1.683290 1.704027 22.381576 22.389339 22.499596 22.547539 22.582694 22.628100 22.640866 22.665254 22.669689 22.675493 41.487272 41.522131 41.529335 29.114849 29.116249 29.116298 15.957564 15.958010 15.956233 15.956023 15.958722 15.958203 15.958139 15.958486 15.958613 15.958314 2.487185 2.719470 2.881581 1.332943 1.450272 1.422755 1.576679 1.475646 1.685392 1.422757 1.398071 1.263149 1.389297 1.499755 1.398046 1.609385 1.330406 1.306465 1.404257 1.644049 1.493972 1.310580 1.422484 1.417786 1.378748 1.777508 1.253108 1.552383 1.316822 1.349388 1.325864 2.141299 1.292299 1.280836 1.414150 2.412185 2.495930 2.149408 2.391076 2.302086 1.130596 1.068259 1.125627 1.283461 1.174378 1.082302 1.503949 1.169696 1.072913 1.165281 1.737865 1.676263 1.464766 1.372612 1.390706 1.473954 1.411124 1.498417 1.243931 1.360881 1.477061 1.493447 1.294004 1.397467 1.382147 1.414825 1.394424 1.163167 1.200225 1.629593 1.508552 1.432367 1.379444 1.490868 1.662767 1.528181 1.821694 2.227194 1.547800 2.308656 1.610886 2.259166 1.974929 2.344163 2.221801 2.238453 2.538553 2.386299 2.203625 2.339947 3.009186 1.760343 2.282128 2.141159 2.005604 1.664400 2.168046 2.229493 2.055939 2.222366 2.468249 2.497649 2.259517 2.556280 2.487769 2.813558 2.919113 3.003618 2.795008 2.981583 2.885883 3.010864 2.898538 3.036699 3.032298 3.014842 2.627697 2.806208 2.829432 2.716108 2.790428 2.750183 2.742200 2.698731 2.685295 2.746291 2.830761 2.754184 2.768259 2.883644 2.923381 2.903701 2.935240 5.074620 5.292244 5.074248 57.406144 57.406675 57.416214 57.412963 57.404472 57.395978 57.385929 57.383702 57.383390 57.368899 105.851080 105.844693 105.840680 6.125172136552D+02 PT3090.400S Fri Jun 9 14:52:36 2017 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 O O O 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 -0.218818 -0.142158 -0.155453 -0.378216 -0.407435 -0.405752 -0.417030 -0.410782 -0.369188 -0.536241 -0.539938 0.232536 0.236202 0.211923 0.205511 0.197204 0.203413 0.213757 0.214849 0.207505 0.215606 0.215175 0.229482 0.216896 0.219665 0.229732 0.239928 0.246016 0.245614 0.00000 -9.92388 -9.92129 -9.91145 -9.90380 -9.89742 -9.89679 -9.89616 -9.89365 -1.02723 -0.98321 -0.93774 -0.74575 -0.74222 -0.70012 -0.67373 -0.61651 -0.60642 -0.55840 -0.53773 -0.50369 -0.46251 -0.44354 -0.43531 -0.43274 -0.42038 -0.41563 -0.40176 -0.39219 -0.38428 -0.37124 -0.36457 -0.35645 -0.34292 -0.33685 -0.32862 -0.32048 -0.31042 -0.30254 -0.29555 -0.28316 -0.28021 -0.27441 -0.27310 -0.24869 -0.22497 -0.08400 -0.04236 0.04708 0.07863 0.07997 0.08581 0.09648 0.10468 0.11586 0.12081 0.12491 0.13192 0.14343 0.14682 0.14881 0.15249 0.15746 0.16335 0.17885 0.18337 0.18561 0.19451 0.19768 0.20725 0.21141 0.21607 0.22446 0.23262 0.24255 0.24958 0.26721 0.27520 0.28580 0.29335 0.30510 0.32056 0.32392 0.32774 0.33384 0.35479 0.36865 0.37923 0.38856 0.40089 0.40530 0.41171 0.42489 0.43901 0.44650 0.45683 0.46157 0.48426 0.48573 0.49933 0.50826 0.51505 0.53652 0.54719 0.56899 0.63378 0.64094 0.64688 0.71586 0.73186 0.74135 0.75532 0.77644 0.82452 0.85469 0.86625 0.88979 0.89703 0.90904 0.93718 0.95028 0.96148 0.99045 1.00267 1.02087 1.06625 1.08604 1.09876 1.10777 1.11379 1.12836 1.13714 1.15308 1.17358 1.17806 1.27403 1.29357 1.32439 1.34975 1.37949 1.44637 1.48793 1.63208 1.68329 1.70403 22.38158 22.38934 22.49960 22.54754 22.58269 22.62810 22.64087 22.66525 22.66969 22.67549 41.48727 41.52213 41.52933 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85925 0.95206 0.88956 1.20049 1.01801 1.19670 0.41546 0.19824 0.44997 1.13256 0.85908 0.98362 0.84852 1.04044 1.29022 1.03882 0.30087 0.41568 0.25695 1.13257 0.85908 0.98392 0.85004 1.15117 1.21360 1.00308 0.28041 0.37074 0.32161 1.17430 0.81425 0.72306 0.63014 0.87681 0.89344 0.88394 0.08103 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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 O O O 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 -0.312162 -0.166776 -0.166210 -0.378445 -0.396279 -0.387468 -0.392181 -0.407218 -0.353015 -0.510724 -0.518445 0.273344 0.257565 0.201996 0.203939 0.196592 0.196633 0.208659 0.209289 0.200179 0.208998 0.212760 0.228234 0.208469 0.215175 0.237082 0.236831 0.245425 0.247751 0.00000 1.52956110e+00 7.65548185e-01 -9.19170989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8878 1.9458 -2.3363 4.9355 -85.6907 -75.0724 -79.1693 -8.7242 6.3534 2.1790 -5.7132 4.9051 0.8082 -8.7242 6.3534 2.1790 -5.6440 4.1490 -3.4728 6.8306 9.5473 -16.1658 -5.0447 -3.3996 -10.4457 -1.3113 -1452.6783 -1578.3962 -282.4550 -29.4289 44.2407 -57.9528 0.8630 10.6917 -23.4860 -514.0303 -289.9833 -301.1838 -6.9995 16.9744 -1.1366 0 -615.5548649 2.763E-9 3.529E-5 -4.2476567,3.6467958,0.6008609,-6.4862285,4.7236307,1.6200373 C01 [X(C10H16O3)] 1.5295611 0.7655482 -0.919171 @ 0.000060639 -0.000193065 0.000019386 0.000035411 -0.000013284 -0.000017536 -0.000040150 -0.000022203 0.000036643 0.000009111 0.000001563 -0.000011532 0.000004910 0.000002509 -0.000008408 -0.000000345 -0.000005103 0.000003564 0.000003826 -0.000003581 -0.000005821 0.000000199 0.000005301 -0.000003690 -0.000004472 -0.000005457 -0.000003600 0.000010627 -0.000008472 0.000004625 0.000006290 0.000000892 0.000013210 -0.000104408 0.000113005 0.000073933 0.000023787 0.000159894 -0.000061446 -0.000001208 -0.000003554 -0.000004999 -0.000003248 -0.000003363 -0.000011396 0.000006909 0.000001670 -0.000010362 -0.000002957 -0.000003176 -0.000008097 0.000007986 0.000002413 -0.000014563 0.000006574 0.000001075 0.000000015 0.000003859 0.000005338 -0.000005463 -0.000001015 -0.000005955 -0.000003403 -0.000003802 -0.000000563 -0.000008579 0.000007910 0.000002733 -0.000000067 0.000000938 0.000007097 0.000001019 -0.000005687 -0.000007243 0.000004313 -0.000002584 -0.000006252 0.000005095 -0.000003243 -0.000001653 0.000004870 -0.000003386 -0.000005802 0.000000612 -0.000012470 -0.000014765 0.000011676 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000075712 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28396.inp" -scrdir="/scratch/" chk=000075712-Freq.chk nprocshared=4 mem=3GB #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 000075712 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 16 16 16 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 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 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 (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| 0.000240 0.000068 0.009159 0.002895 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.182281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.0027603206 162 376 162 50 50 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 29 29 29 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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374089 0.000000 2.365301 2.948457 0.000000 3.412321 4.571256 5.477240 0.000000 3.876190 5.242538 5.480141 1.553346 0.000000 3.362208 3.633944 5.254756 1.550655 2.593913 0.000000 3.189247 4.699061 4.246106 2.602355 1.552809 3.236752 0.000000 3.387070 3.173001 5.389163 2.617444 3.966746 1.549534 4.465002 0.000000 2.763995 4.855022 3.765201 3.239362 2.599386 4.095239 1.553077 4.965258 0.000000 2.405932 2.470926 4.444996 3.212044 4.460491 2.622238 4.567542 1.563898 4.594011 0.000000 2.439657 4.378134 2.467695 4.368491 3.925120 4.836825 2.592802 5.454402 1.544961 4.764914 0.000000 1.446925 1.237657 3.009563 3.651577 4.462313 3.009916 4.061028 2.536566 4.041568 1.517833 3.797491 0.000000 1.444744 2.975329 1.237662 4.388774 4.379703 4.405934 3.212042 4.685094 2.608092 3.804855 1.527429 2.564717 0.000000 2.783634 4.338222 5.012396 1.106277 2.177195 2.188669 2.780122 2.724548 2.847644 2.757670 3.873060 3.233933 3.869293 0.000000 4.405107 5.487929 6.553890 1.108417 2.187012 2.182091 3.536748 3.014936 4.131811 3.809899 5.372356 4.547577 5.451619 1.770735 0.000000 4.689889 5.684187 6.130043 2.183587 1.109241 2.774411 2.184734 4.297518 3.534292 5.081682 4.750957 5.076247 5.136413 3.088638 2.578991 0.000000 4.555852 6.189428 6.177426 2.186406 1.109311 3.530162 2.181684 4.788402 2.781535 5.193746 4.289864 5.305175 5.010834 2.569581 2.428133 1.775676 0.000000 4.444703 4.449481 6.207197 2.181920 2.987625 1.108363 3.865339 2.170755 4.949937 3.552911 5.779147 4.002855 5.409965 3.076688 2.408870 2.760849 3.877109 0.000000 2.971786 3.038274 4.475567 2.189697 2.683855 1.108082 2.801805 2.170841 3.775217 2.866540 4.271129 2.661739 3.750056 2.695991 3.076413 2.809724 3.760426 1.764433 0.000000 2.740659 3.790414 3.613205 2.786026 2.180471 2.851570 1.107551 3.985863 2.187746 4.088998 2.646360 3.361700 2.749612 3.007396 3.839230 2.570188 3.090540 3.515915 2.093638 0.000000 4.153317 5.531360 4.780758 3.536388 2.186356 4.126339 1.108000 5.457072 2.186685 5.638251 3.048680 5.034280 3.889253 3.833592 4.356444 2.424994 2.577427 4.574568 3.606164 1.766283 0.000000 4.213375 4.190998 6.359283 2.877961 4.381053 2.193578 5.150671 1.107617 5.590485 2.170528 6.241243 3.469892 5.583887 2.969896 2.865829 4.705892 5.030290 2.530039 3.094201 4.845794 6.150167 0.000000 3.989894 3.051280 5.667373 3.548111 4.750115 2.175694 5.143707 1.106482 5.774083 2.179874 6.105343 2.849785 5.167874 3.776548 3.943634 4.903209 5.666599 2.449817 2.488737 4.483528 6.054188 1.781130 0.000000 3.821705 5.952432 4.604059 3.958307 3.067508 5.008957 2.189306 5.957156 1.107633 5.624775 2.165235 5.136102 3.526274 3.608815 4.690091 3.939158 2.872204 5.775543 4.753265 3.059267 2.382393 6.495890 6.805658 0.000000 2.491056 4.746344 4.067927 2.805663 2.659643 3.816057 2.191108 4.459693 1.103821 3.975311 2.164718 3.726746 2.836045 2.103265 3.592942 3.740323 2.748601 4.752480 3.757739 2.740248 3.062998 4.939069 5.389065 1.773383 0.000000 2.394586 3.313146 4.653324 3.011829 4.273845 2.980322 4.455874 2.212603 4.212110 1.100988 4.532282 2.151360 3.826007 2.244484 3.512397 5.067414 4.803039 3.967708 3.377710 4.231498 5.562390 2.468509 3.095880 5.141420 3.390433 0.000000 3.231521 2.745441 4.994928 4.246787 5.550734 3.544304 5.657352 2.184551 5.626786 1.105041 5.658826 2.138231 4.553829 3.789941 4.723069 6.134609 6.270950 4.336352 3.799090 5.126236 6.719581 2.532905 2.419472 6.653817 4.978804 1.791915 0.000000 3.294519 4.852914 2.644316 5.056395 4.360289 5.420014 2.849417 6.178680 2.206338 5.614621 1.106264 4.504727 2.121001 4.739924 6.081937 5.006661 4.753011 6.259187 4.698427 2.824279 2.920454 7.038654 6.721842 2.556596 3.099297 5.509037 6.506036 0.000000 2.991722 5.048217 2.864714 5.111435 4.752569 5.706386 3.544055 6.175171 2.190565 5.291599 1.109662 4.404142 2.124345 4.442242 6.036934 5.665430 4.939350 6.697457 5.243390 3.725871 3.967583 6.880848 6.883769 2.454911 2.524896 4.900367 6.095817 1.768333 0.000000 C10H16O3 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 0 168.10519999999997 AuxInfo=1/0/N:4,5,6,7,8,9,10,11,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:29OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s2s10;s1s3s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8740946 0.7868649 0.4674184 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= 6105 NPrTT= 30702 LenC2= 5836 LenP2D= 20031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.69D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -615.168417911696 -615.267191901967 -0.098773990271 -615.284512757938 -0.017320855970 -614.840460515429 0.444052242509 -615.535366264808 -0.694905749379 -615.550708929282 -0.015342664474 -615.554697182819 -0.003988253536 -615.554771557347 -0.000074374529 -615.554800668461 -0.000029111114 -615.554804447486 -0.000003779024 -615.554850422008 -0.000045974523 -615.554850545182 -0.000000123173 -615.554850083897 0.000000461285 -615.554850897044 -0.000000813147 -615.554850910393 -0.000000013349 -615.554850910547 -0.000000000155 -615.554850910589 -0.000000000041 -615.554850910588 0.000000000001 -615.554850911 18 6.125173028010e+02 -3.146741557908e+03 1.063666643876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339990. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.22D-15 1.11D-09 XBig12= 1.26D+02 3.28D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.22D-15 1.11D-09 XBig12= 3.51D+01 1.58D+00. 87 vectors produced by pass 2 Test12= 6.22D-15 1.11D-09 XBig12= 1.04D-01 4.00D-02. 87 vectors produced by pass 3 Test12= 6.22D-15 1.11D-09 XBig12= 4.14D-05 6.00D-04. 42 vectors produced by pass 4 Test12= 6.22D-15 1.11D-09 XBig12= 3.43D-09 5.03D-06. 3 vectors produced by pass 5 Test12= 6.22D-15 1.11D-09 XBig12= 1.84D-13 5.24D-08. 1 vectors produced by pass 6 Test12= 6.22D-15 1.11D-09 XBig12= 1.00D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.333 -4.548 118.292 2.340 4.859 91.212 196.260 0.088 191.300 10.768 28.165 172.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1358.500S Fri Jun 9 14:58:42 2017 -18.81854 -18.77795 -18.77740 -10.04523 -10.04498 -9.92388 -9.92129 -9.91145 -9.90381 -9.89742 -9.89679 -9.89617 -9.89365 -1.02723 -0.98320 -0.93774 -0.74575 -0.74222 -0.70012 -0.67374 -0.61651 -0.60642 -0.55840 -0.53773 -0.50369 -0.46251 -0.44353 -0.43531 -0.43274 -0.42038 -0.41563 -0.40176 -0.39219 -0.38428 -0.37124 -0.36457 -0.35645 -0.34292 -0.33685 -0.32862 -0.32048 -0.31042 -0.30254 -0.29555 -0.28316 -0.28021 -0.27441 -0.27310 -0.24869 -0.22497 -0.08399 -0.04236 0.04709 0.07863 0.07997 0.08582 0.09648 0.10469 0.11586 0.12081 0.12491 0.13192 0.14343 0.14683 0.14880 0.15249 0.15746 0.16334 0.17884 0.18337 0.18561 0.19451 0.19768 0.20724 0.21141 0.21607 0.22446 0.23262 0.24255 0.24958 0.26721 0.27519 0.28580 0.29336 0.30510 0.32056 0.32392 0.32773 0.33387 0.35480 0.36865 0.37924 0.38857 0.40092 0.40530 0.41173 0.42490 0.43901 0.44651 0.45683 0.46157 0.48426 0.48573 0.49934 0.50826 0.51507 0.53652 0.54719 0.56901 0.63380 0.64096 0.64688 0.71587 0.73188 0.74136 0.75531 0.77645 0.82453 0.85468 0.86623 0.88979 0.89702 0.90904 0.93718 0.95028 0.96148 0.99045 1.00267 1.02086 1.06624 1.08604 1.09876 1.10777 1.11379 1.12836 1.13715 1.15309 1.17358 1.17806 1.27403 1.29356 1.32438 1.34975 1.37949 1.44636 1.48793 1.63209 1.68329 1.70406 22.38157 22.38935 22.49960 22.54754 22.58269 22.62810 22.64087 22.66525 22.66969 22.67549 41.48728 41.52214 41.52934 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 O O O 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 -0.312221 -0.166847 -0.166185 -0.378423 -0.396319 -0.387444 -0.392117 -0.407266 -0.352984 -0.510529 -0.518501 0.273480 0.257540 0.201987 0.203931 0.196586 0.196618 0.208664 0.209261 0.200157 0.208995 0.212763 0.228219 0.208466 0.215165 0.237016 0.236789 0.245442 0.247757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.312221 -0.166847 -0.166185 0.027495 -0.003114 0.030481 0.017035 0.033716 0.070647 -0.036725 -0.025302 0.273480 0.257540 0.00000 8.02241526e-01 1.51549803e+00 9.11282995e-01 1.29332758e+02 -4.54833804e+00 1.18292325e+02 2.33959309e+00 4.85885962e+00 9.12123109e+01 -4.5230 -0.0009 -0.0007 -0.0004 4.7235 15.3599 32.3757 55.4214 122.8927 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 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 31.8927 55.1770 122.8917 127.4823 152.0405 175.3292 209.4629 241.0316 266.8699 277.7343 289.4481 343.1177 347.5146 403.6581 452.4658 484.9384 525.2302 561.3086 588.1805 693.0482 700.9822 732.1609 759.4316 778.6346 802.9305 831.7809 854.6676 881.8108 925.4063 942.2805 985.0015 989.8667 1020.8361 1036.9032 1075.3332 1087.8902 1094.6175 1104.7284 1124.4337 1157.0146 1164.9569 1194.6299 1205.3907 1230.9115 1263.3809 1280.3738 1293.1676 1302.6469 1316.9542 1327.5633 1334.1219 1340.6797 1345.9224 1360.5676 1369.2913 1436.0586 1458.5299 1460.9558 1465.2904 1466.2268 1473.9974 1481.2319 1491.4099 1646.4682 1714.7894 2963.7282 2974.4189 2978.8381 2981.7510 2986.3277 2987.5014 2998.2650 3013.7343 3020.6999 3027.2411 3031.6223 3044.8733 3046.4829 3051.0381 3069.6212 3102.2428 7.7767 5.4252 4.2866 3.7013 2.8383 4.4998 3.6856 2.1184 2.0632 2.4359 2.7044 2.5609 2.3111 2.3685 3.8636 3.1620 4.1034 2.5146 4.4380 2.9067 1.4213 3.8857 1.6931 2.0978 2.2451 2.6745 2.3680 2.5574 1.9982 2.2798 2.0469 1.7963 2.2313 2.3090 2.1708 2.6792 2.4293 1.7539 2.7443 1.4636 1.3361 1.3283 1.3459 1.2965 1.2768 1.1864 1.3251 1.2180 1.2770 1.3328 1.1955 1.3675 1.3866 1.4723 1.4280 1.0759 1.0829 1.0722 1.1018 1.0841 1.0940 1.0747 1.0890 11.9071 11.5576 1.0603 1.0605 1.0626 1.0634 1.0624 1.0628 1.0677 1.0967 1.0955 1.0635 1.0961 1.1003 1.0976 1.1030 1.0980 1.1014 0.0047 0.0097 0.0381 0.0354 0.0387 0.0815 0.0953 0.0725 0.0866 0.1107 0.1335 0.1776 0.1644 0.2274 0.4660 0.4381 0.6669 0.4668 0.9046 0.8226 0.4115 1.2273 0.5753 0.7493 0.8528 1.0902 1.0191 1.1717 1.0082 1.1926 1.1701 1.0370 1.3700 1.4627 1.4790 1.8682 1.7150 1.2612 2.0443 1.1544 1.0683 1.1169 1.1522 1.1574 1.2007 1.1459 1.3056 1.2178 1.3050 1.3840 1.2537 1.4482 1.4799 1.6058 1.5775 1.3073 1.3573 1.3483 1.3938 1.3732 1.4004 1.3892 1.4272 19.0180 20.0234 5.4871 5.5280 5.5552 5.5703 5.5823 5.5888 5.6553 5.8689 5.8896 5.7421 5.9356 6.0101 6.0022 6.0495 6.0954 6.2453 0.3487 2.9065 0.9160 1.5882 0.1583 1.6889 0.4776 0.6467 1.0587 2.1775 0.1218 0.3254 1.0435 1.9711 4.5658 3.5422 16.2836 0.6037 3.7176 4.2711 4.6068 11.7219 18.6516 11.0063 6.8407 73.5031 119.9240 1.8326 55.2879 239.3655 137.9872 32.0068 146.7935 23.9053 2.9111 7.4876 61.2952 0.3816 28.6149 27.0837 4.8710 8.1618 8.9486 1.5705 9.3509 2.4496 3.7931 0.7503 6.0315 7.9228 0.3401 7.2053 0.6669 0.1067 0.9593 15.3446 10.1386 2.1024 17.1435 13.7354 0.6331 5.3308 31.6305 76.7184 314.2862 31.6189 11.3760 62.4076 17.6678 8.5037 27.4884 28.3832 19.0148 25.6409 25.9160 57.0132 80.3557 12.6993 53.5811 47.5716 18.7167 8 8 8 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 -0.03 0.01 0.04 0.03 0.34 -0.29 -0.11 -0.15 0.34 0.01 -0.03 0.06 0.03 -0.07 -0.02 0.13 -0.01 0.08 0.06 -0.10 -0.08 0.06 -0.03 0.09 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