Gaussian 09 GINC-KIMIK2032 CBGUSER 000252635 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 235.0664609999999 0 1 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5116.inp" -scrdir="/scratch/" chk=000252635.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 000252635 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 3 4 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 2 3 4 5 8 9 16 12 13 9 10 12 11 13 17 18 19 20 21 22 14 15 23 24 25 26 27 28 29 30 31 1.6613 1.6535 1.6484 1.4591 1.4459 1.448 1.4472 1.2093 1.2045 1.5788 1.5192 1.5629 1.5157 1.5679 1.0986 1.101 1.101 1.1002 1.0963 1.1018 1.4831 1.492 1.1079 1.1053 1.0986 1.1048 1.0982 1.1024 1.0992 1.0996 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 2 2 2 3 3 4 1 1 1 2 2 2 9 9 10 3 3 3 8 8 11 8 8 8 17 17 18 9 9 9 20 20 21 6 6 8 7 7 9 12 12 12 23 23 24 13 13 13 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 8 9 16 9 10 12 10 12 12 8 11 13 11 13 13 17 18 19 18 19 19 20 21 22 21 22 22 8 14 14 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 96.8053 102.0297 117.5493 99.0822 120.9479 116.6207 110.4575 111.7481 115.4798 106.9063 107.5082 105.2609 115.4374 112.1127 108.9974 108.2495 105.6073 103.0214 114.7638 111.2311 112.998 111.8026 110.3425 112.4031 107.6021 108.443 105.9679 110.7994 112.4894 111.2099 108.6473 105.4492 107.9484 118.6694 125.0952 116.2201 119.6633 123.5988 116.6907 110.9637 111.9758 112.3828 104.8296 107.7794 108.5452 111.8196 112.5166 111.0141 107.4808 106.9105 106.7871 103.2983 113.3203 108.1444 110.2746 110.4635 111.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 3 8 8 8 13 13 13 3 3 8 8 11 11 6 6 6 8 8 8 7 7 7 9 9 9 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 9 9 9 16 16 16 9 10 12 8 11 13 29 30 31 3 11 13 3 11 13 3 11 13 17 18 19 17 18 19 17 18 19 6 14 6 14 6 14 20 21 22 20 21 22 20 21 22 7 15 7 15 7 15 23 24 25 23 24 25 26 27 28 26 27 28 -23.0952 77.7392 -153.3656 13.4097 -89.9839 141.3377 119.1594 -141.8217 -10.3184 24.5205 -99.9939 143.9097 -0.6216 122.7495 -118.5021 150.6515 31.3349 -92.2516 -14.9737 -132.6251 97.5228 104.5478 -13.1035 -142.9557 -129.8363 112.5123 -17.3398 -168.5951 -48.8806 69.1657 72.2147 -168.0708 -50.0244 -54.9854 64.7291 -177.2246 169.2079 -12.1449 -74.9288 103.7184 54.1374 -127.2154 59.864 -178.3032 -57.0768 179.0032 -59.164 62.0624 -52.0183 69.8145 -168.9591 36.5794 -145.8282 -79.1849 98.4075 150.0415 -32.3662 110.1754 -133.0698 -10.5833 -68.3739 48.3808 170.8674 122.4742 -116.4454 3.1699 -55.014 66.0664 -174.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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= 8515 NPrTT= 42575 LenC2= 7959 LenP2D= 26146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.66D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00125 0.00349 0.00471 0.00564 0.00573 0.00889 0.01067 0.01561 0.02166 0.02626 0.02924 0.04514 0.05131 0.05549 0.05665 0.05764 0.05846 0.05951 0.06737 0.07175 0.07369 0.07489 0.07571 0.07690 0.10041 0.10268 0.10710 0.11393 0.11633 0.12436 0.13666 0.14971 0.15578 0.15864 0.15918 0.15985 0.16001 0.16003 0.16010 0.16029 0.16039 0.16087 0.16174 0.16281 0.16336 0.16381 0.17081 0.18344 0.18982 0.21608 0.22745 0.23707 0.24985 0.25247 0.25540 0.26296 0.27334 0.29635 0.30596 0.30831 0.32302 0.32898 0.33111 0.33203 0.33288 0.33428 0.33547 0.33569 0.33597 0.33703 0.33724 0.33808 0.33834 0.33903 0.33908 0.34012 0.34224 0.34307 0.36219 0.37104 0.39324 0.40889 0.42584 0.71574 0.99559 1.02212 RFO step: Lambda=-3.83351707D-08. 1 2 0.00059963 0.00000031 0.00000027 0.00000003 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 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32266 3.30744 3.26610 2.98411 2.81500 2.81612 2.80645 2.38378 2.37663 3.04243 2.91309 2.93265 2.88422 2.96231 2.08248 2.08520 2.08552 2.08448 2.08392 2.08012 2.84906 2.86294 2.09006 2.08885 2.07978 2.08823 2.09052 2.08015 2.07890 2.08553 2.08581 1.63978 1.85365 2.04805 1.69604 2.18533 1.97898 1.93616 1.94374 2.07272 1.84028 1.89808 1.87808 1.97088 1.95079 1.92106 1.82880 1.85239 1.87324 1.99959 1.90584 1.99153 1.93252 1.89963 1.92784 1.89604 1.92121 1.88556 1.91786 1.93190 1.92551 1.90741 1.87977 1.90050 2.05961 2.15834 2.06520 2.06167 2.13621 2.08525 1.91776 1.92436 1.92053 1.83605 1.93351 1.93018 1.94000 1.92483 1.90879 1.86578 1.92032 1.90352 1.82855 1.93676 1.91698 1.93166 1.92782 1.92040 -0.20091 1.52094 -2.52821 -0.22668 -2.09240 2.00308 2.00287 -2.60036 -0.27140 0.52720 -1.59103 2.61165 0.54365 2.66596 -1.48115 2.70522 0.61997 -1.50729 -0.66518 -2.68784 1.33693 1.40502 -0.61764 -2.87605 -2.70075 1.55977 -0.69864 -3.00859 -0.92559 1.14178 1.23834 -2.96184 -0.89447 -0.95517 1.12783 -3.08798 -3.12862 0.02171 -1.11608 2.03425 1.08880 -2.04406 1.10371 -3.07111 -0.96636 3.11270 -1.06213 1.04262 -0.95539 1.15297 -3.02547 0.69396 -2.45816 -1.27927 1.85180 2.74109 -0.41103 2.12227 -2.14496 -0.01125 -1.02859 0.98737 3.12108 2.18771 -2.02931 0.06394 -0.94289 1.12328 -3.06666 -0.00004 0.00003 -0.00001 -0.00001 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-0.00004 -0.00004 -0.00030 -0.00047 -0.00036 0.00019 -0.00010 -0.00008 0.00027 0.00022 0.00033 0.00024 0.00030 0.00013 -0.00009 -0.00024 -0.00011 0.00102 0.00104 0.00101 -0.00010 -0.00020 -0.00006 -0.00003 -0.00012 0.00001 0.00000 -0.00009 0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00005 0.00008 0.00008 0.00009 0.00011 0.00044 0.00042 0.00029 0.00026 0.00024 0.00021 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00017 -0.00014 -0.00016 0.00026 0.00014 0.00024 0.00012 0.00049 0.00037 -0.00081 -0.00085 -0.00073 -0.00078 -0.00083 -0.00070 -0.00089 -0.00092 -0.00085 -0.00077 -0.00079 -0.00073 -0.00003 0.00000 0.00006 0.00005 0.00001 0.00006 0.00010 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00012 -0.00008 0.00001 -0.00004 0.00001 0.00003 0.00005 -0.00013 0.00003 0.00000 0.00012 -0.00003 -0.00007 -0.00004 0.00003 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0.00001 -0.00001 0.00002 0.00026 -0.00008 -0.00001 -0.00006 0.00013 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00010 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00043 -0.00032 -0.00017 0.00015 0.00002 0.00007 0.00008 -0.00004 -0.00007 0.00014 0.00010 -0.00010 -0.00011 0.00005 0.00003 0.00024 -0.00003 -0.00018 -0.00009 0.00004 0.00003 0.00005 0.00003 -0.00004 -0.00008 0.00000 0.00012 -0.00009 0.00003 0.00000 -0.00008 0.00001 0.00003 0.00001 -0.00004 -0.00010 0.00003 0.00007 -0.00017 0.00016 0.00010 -0.00005 -0.00007 0.00003 -0.00007 0.00009 0.00003 -0.00004 -0.00003 0.00002 -0.00012 -0.00003 0.00011 0.00005 0.00000 -0.00002 -0.00042 -0.00056 -0.00039 0.00043 0.00001 0.00004 0.00009 0.00006 0.00015 0.00022 0.00029 0.00010 -0.00038 -0.00045 -0.00028 0.00168 0.00170 0.00167 0.00010 -0.00012 0.00005 0.00018 -0.00005 0.00012 0.00008 -0.00014 0.00003 -0.00021 -0.00020 -0.00015 -0.00016 -0.00015 -0.00010 0.00002 0.00003 0.00008 0.00031 0.00038 0.00023 0.00029 0.00006 0.00012 -0.00004 -0.00002 -0.00004 0.00006 0.00008 0.00006 -0.00019 -0.00017 -0.00019 0.00042 0.00036 0.00044 0.00038 0.00073 0.00067 -0.00112 -0.00119 -0.00098 -0.00119 -0.00125 -0.00105 -0.00098 -0.00102 -0.00092 -0.00091 -0.00095 -0.00085 3.32249 3.30764 3.26601 2.98408 2.81490 2.81587 2.80646 2.38377 2.37665 3.04269 2.91300 2.93264 2.88416 2.96244 2.08249 2.08522 2.08553 2.08448 2.08393 2.08013 2.84901 2.86284 2.09009 2.08884 2.07978 2.08825 2.09052 2.08016 2.07889 2.08551 2.08581 1.63974 1.85408 2.04773 1.69587 2.18548 1.97901 1.93623 1.94382 2.07268 1.84021 1.89822 1.87818 1.97078 1.95068 1.92111 1.82883 1.85263 1.87322 1.99941 1.90575 1.99157 1.93255 1.89968 1.92787 1.89601 1.92114 1.88555 1.91799 1.93181 1.92555 1.90741 1.87969 1.90051 2.05964 2.15835 2.06516 2.06157 2.13624 2.08533 1.91760 1.92451 1.92063 1.83600 1.93343 1.93021 1.93993 1.92492 1.90882 1.86574 1.92029 1.90354 1.82843 1.93673 1.91709 1.93171 1.92782 1.92038 -0.20133 1.52038 -2.52860 -0.22626 -2.09239 2.00312 2.00296 -2.60030 -0.27125 0.52741 -1.59074 2.61175 0.54327 2.66551 -1.48143 2.70690 0.62167 -1.50563 -0.66508 -2.68797 1.33698 1.40520 -0.61769 -2.87593 -2.70067 1.55963 -0.69861 -3.00880 -0.92579 1.14163 1.23819 -2.96199 -0.89457 -0.95515 1.12786 -3.08790 -3.12830 0.02208 -1.11585 2.03454 1.08886 -2.04394 1.10367 -3.07113 -0.96640 3.11276 -1.06204 1.04268 -0.95558 1.15280 -3.02566 0.69438 -2.45780 -1.27883 1.85217 2.74182 -0.41036 2.12115 -2.14614 -0.01223 -1.02977 0.98612 3.12004 2.18673 -2.03032 0.06302 -0.94380 1.12233 -3.06751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.003142 0.000600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.897047e-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 1 1 2 3 4 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 2 3 4 5 8 9 16 12 13 9 10 12 11 13 17 18 19 20 21 22 14 15 23 24 25 26 27 28 29 30 31 1.7583 1.7502 1.7283 1.5791 1.4896 1.4902 1.4851 1.2614 1.2577 1.61 1.5415 1.5519 1.5263 1.5676 1.102 1.1034 1.1036 1.1031 1.1028 1.1008 1.5077 1.515 1.106 1.1054 1.1006 1.105 1.1063 1.1008 1.1001 1.1036 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 2 2 2 3 3 4 1 1 1 2 2 2 9 9 10 3 3 3 8 8 11 8 8 8 17 17 18 9 9 9 20 20 21 6 6 8 7 7 9 12 12 12 23 23 24 13 13 13 26 26 27 4 4 4 29 29 30 1 1 1 1 1 1 2 3 4 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 5 4 5 5 8 9 16 9 10 12 10 12 12 8 11 13 11 13 13 17 18 19 18 19 19 20 21 22 21 22 22 8 14 14 9 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 93.9524 106.2062 117.3448 97.1758 125.2099 113.3874 110.9337 111.3683 118.7581 105.44 108.752 107.6063 112.9229 111.7721 110.0687 104.7825 106.134 107.3289 114.5682 109.1963 114.1062 110.7251 108.8407 110.4571 108.6353 110.0775 108.0343 109.8854 110.6896 110.3236 109.2864 107.7026 108.8908 118.0071 123.6636 118.3273 118.1251 122.3958 119.4762 109.8798 110.2575 110.0383 105.1981 110.7817 110.5914 111.1536 110.2844 109.3655 106.9016 110.0263 109.0638 104.7681 110.9682 109.835 110.6759 110.4562 110.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 1 2 2 2 10 10 10 12 12 12 2 2 2 9 9 9 12 12 12 2 2 9 9 10 10 3 3 3 8 8 8 13 13 13 3 3 8 8 11 11 6 6 6 8 8 8 7 7 7 9 9 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 2 2 2 3 3 3 4 4 4 8 8 8 9 9 9 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 8 8 8 9 9 9 16 16 16 9 10 12 8 11 13 29 30 31 3 11 13 3 11 13 3 11 13 17 18 19 17 18 19 17 18 19 6 14 6 14 6 14 20 21 22 20 21 22 20 21 22 7 15 7 15 7 15 23 24 25 23 24 25 26 27 28 26 27 -11.5113 87.1432 -144.8558 -12.9879 -119.8859 114.7681 114.7561 -148.9897 -15.5499 30.2061 -91.1592 149.6364 31.1489 152.7482 -84.8637 154.9977 35.5214 -86.3616 -38.1121 -154.0021 76.6005 80.5019 -35.3882 -164.7856 -154.7416 89.3683 -40.029 -172.3796 -53.0324 65.4194 70.9519 -169.7009 -51.2491 -54.7271 64.6201 -176.9282 -179.2566 1.2437 -63.9466 116.5538 62.3835 -117.1161 63.238 -175.9617 -55.3686 178.3444 -60.8553 59.7378 -54.74 66.0603 -173.3466 39.7609 -140.8425 -73.2966 106.1001 157.0528 -23.5505 121.597 -122.8971 -0.6443 -58.9338 56.5721 178.8249 125.3464 -116.2708 3.6634 -54.0234 64.3594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.0664609999999 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.661321 0.000000 1.653529 2.478946 0.000000 1.648429 2.572712 2.512367 0.000000 1.459076 2.670419 2.710071 2.646065 0.000000 4.846202 3.514036 4.452434 5.508118 5.957287 0.000000 3.564060 3.468090 2.629779 4.929783 4.087222 3.811238 0.000000 2.555359 1.445928 2.453773 3.131823 3.836174 2.391352 3.188679 0.000000 2.570016 2.431275 1.447954 3.234315 3.827356 3.154582 2.403859 1.578814 0.000000 3.387204 2.391751 3.453854 3.208469 4.757642 2.891433 4.646824 1.519227 2.619389 0.000000 3.606769 3.650494 2.361125 3.650725 4.946513 3.814439 3.628969 2.606693 1.515720 2.883368 0.000000 3.799046 2.392255 3.661374 4.628238 4.819781 1.209340 3.207705 1.562866 2.606312 2.509268 3.656244 0.000000 3.571903 3.342054 2.361789 4.626572 4.475390 3.145095 1.204495 2.596913 1.567934 3.879998 2.571547 2.769893 0.000000 4.028852 2.615434 4.239642 5.169645 4.639957 2.392554 3.330640 2.586534 3.569639 3.674771 4.878865 1.483063 3.427159 0.000000 4.975051 4.583898 3.668100 5.834265 5.958242 3.151768 2.380337 3.523037 2.605039 4.506634 2.931285 3.342097 1.492043 4.198443 0.000000 2.619973 3.642185 3.760005 1.447202 2.934200 6.831246 6.134116 4.467889 4.653146 4.439977 5.051122 5.889258 5.975231 6.239544 7.241060 0.000000 4.353003 3.358555 4.108201 4.166880 5.754006 2.617481 5.002413 2.180564 2.995491 1.098630 2.887559 2.725548 4.062907 4.096685 4.315732 5.428543 0.000000 3.792430 2.560513 4.248594 3.583263 5.002822 3.234299 5.333260 2.164044 3.554627 1.100967 3.978005 2.785398 4.713913 3.663095 5.389229 4.579489 1.775012 0.000000 3.229697 2.752140 3.335838 2.547670 4.626112 3.922608 5.098141 2.189804 2.837731 1.101004 2.775262 3.495061 4.323535 4.590440 5.029731 3.720253 1.784527 1.758200 0.000000 4.115958 4.464327 2.614165 4.223431 5.299357 4.661002 3.735822 3.557370 2.166142 3.974678 1.100202 4.525816 2.767522 5.647095 2.975347 5.537384 3.965725 5.064028 3.784703 0.000000 4.484062 4.184272 3.346456 4.499339 5.863005 3.398218 4.111048 2.886856 2.184160 2.899831 1.096314 3.591072 2.931013 4.974007 2.797326 5.908580 2.489903 3.971178 3.010721 1.784285 0.000000 3.509595 3.725226 2.598232 3.059674 4.888278 4.457810 4.475289 2.892181 2.172534 2.731419 1.101847 4.203905 3.526192 5.412391 4.025889 4.367761 2.872770 3.768348 2.212483 1.752245 1.777771 0.000000 3.820552 2.780294 3.906185 5.210760 4.212744 3.063475 2.560874 2.927730 3.472131 4.281511 4.910903 2.145389 3.012259 1.107919 3.949721 6.259640 4.766997 4.443470 5.065498 5.504623 5.164182 5.533439 0.000000 3.782158 2.311572 4.420521 4.839554 4.244750 3.183250 4.015722 2.793008 3.998504 3.688582 5.322476 2.155906 4.171825 1.105275 5.123277 5.720137 4.321777 3.420495 4.506180 6.151835 5.526905 5.662532 1.753840 0.000000 5.126304 3.687019 5.281834 6.242115 5.682702 2.603396 4.049733 3.539472 4.503365 4.464038 5.723939 2.155725 4.162892 1.098570 4.656740 7.298389 4.708675 4.353840 5.464371 6.482577 5.666070 6.319340 1.782595 1.789095 0.000000 5.297882 4.601289 4.173001 6.015914 6.408041 2.372286 3.124801 3.350145 2.857089 4.088557 3.055040 2.918812 2.161521 3.976520 1.104806 7.452063 3.689497 4.901984 4.754753 3.388851 2.568020 4.077519 4.016024 4.927326 4.302544 0.000000 5.379692 5.228396 3.883028 6.040718 6.409195 3.996255 3.097475 4.129041 2.947314 4.922184 2.752186 4.233905 2.165023 5.208588 1.098234 7.439672 4.653086 5.912167 5.257399 2.455185 2.601628 3.829427 4.962766 6.073568 5.720814 1.776416 0.000000 5.713393 5.302515 4.461071 6.741460 6.525481 3.699458 2.554665 4.374880 3.550683 5.466708 4.013899 3.921993 2.149721 4.488397 1.102448 8.113134 5.286269 6.270560 6.058931 3.956588 3.885264 5.108667 4.094166 5.497947 4.766693 1.773290 1.766600 0.000000 3.455140 4.495731 4.266788 2.008592 3.889065 7.426735 6.806508 5.090334 5.119924 4.856541 5.206423 6.591915 6.521070 7.109916 7.680826 1.099196 5.730153 5.083163 3.953546 5.604142 6.048366 4.360795 7.158077 6.659107 8.169717 7.885863 7.736644 8.613839 0.000000 2.717316 4.009428 3.905097 2.136242 2.479824 7.372330 6.135170 4.999024 5.033611 5.245505 5.586513 6.347356 6.172279 6.511631 7.532067 1.099625 6.259546 5.411598 4.626621 5.938772 6.533334 5.029639 6.361933 5.980839 7.579948 7.874563 7.747308 8.313472 1.804185 0.000000 3.108958 3.700946 4.459378 2.070974 3.375177 6.888362 6.645071 4.636199 5.161020 4.441734 5.644214 5.933440 6.493926 6.188418 7.750217 1.097757 5.464999 4.312693 3.816190 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74220 1.22738 0.95284 1.02792 1.03558 0.12557 1.83292 1.83041 1.83285 0.16401 0.16536 0.16467 0.60371 0.57145 0.59607 0.20083 0.29482 0.19482 1.13233 0.85932 0.92949 0.97904 1.06529 1.19961 1.18625 0.30351 0.44844 0.41323 1.13233 0.85931 0.93216 0.97458 1.03480 1.17082 1.24391 0.27305 0.42460 0.45099 1.13231 0.85943 0.93167 0.93778 1.01984 1.27415 1.16170 0.23285 0.50157 0.45814 1.13254 0.85909 0.96345 0.98348 1.15303 1.15668 1.09236 0.41862 0.43316 0.37172 1.13244 0.85918 0.97250 0.85233 1.14497 0.96840 1.29314 0.24821 0.33394 0.37643 1.13247 0.85914 0.97727 0.84613 1.30696 1.02821 1.06458 0.39851 0.31376 0.21375 1.17447 0.81368 0.74942 0.49930 0.79047 0.89869 0.83067 0.01326 0.01272 0.03595 1.17447 0.81369 0.74832 0.50773 0.75156 0.84392 0.92239 -0.00104 0.01433 0.04326 1.17417 0.81424 0.72426 0.70830 0.94726 0.88404 0.90945 0.21819 0.16464 0.18882 1.17417 0.81425 0.72405 0.71833 0.94538 0.94313 0.85400 0.21180 0.22823 0.12468 1.17462 0.81368 0.80014 0.32299 0.86176 0.67033 0.93980 0.06899 0.13580 0.03357 1.17460 0.81370 0.79872 0.31408 0.91054 0.73640 0.83028 0.03627 0.11479 0.07038 1.17413 0.81427 0.72506 0.72030 0.95835 0.94016 0.86717 0.22847 0.23622 0.12969 1.17413 0.81426 0.72457 0.72317 0.88504 0.94560 0.93517 0.15538 0.23857 0.21156 1.17432 0.81439 0.74931 0.67590 0.67884 0.97981 0.98910 0.04958 0.18576 0.20442 0.50832 0.24940 0.50815 0.24347 0.50772 0.23608 0.50939 0.24783 0.51155 0.26015 0.50831 0.24411 0.49642 0.21711 0.49894 0.22384 0.50698 0.24363 0.50023 0.21359 0.50625 0.24557 0.50508 0.23725 0.51339 0.24690 0.50889 0.23171 0.51560 0.24891 0.0833 2.4582 -3.7452 4.4807 -97.5866 -106.4087 -102.7737 9.9044 -4.1957 7.6361 4.6697 -4.1523 -0.5174 9.9044 -4.1957 7.6361 49.4854 -6.2215 -43.0004 0.0219 -12.8595 -33.9541 -26.4458 5.9256 -22.1729 -3.5936 -2336.4153 -965.8651 -897.6869 93.3782 -53.5658 -21.0385 -7.8696 -34.4050 -3.9260 -599.9663 -591.1036 -313.0206 19.1456 11.2873 -12.4496 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758274 0.000000 1.750222 2.564964 0.000000 1.728348 2.788369 2.608868 0.000000 1.579121 2.852353 2.957023 2.765422 0.000000 5.007678 3.626539 4.486200 5.888786 6.164914 0.000000 3.062345 3.038594 2.758729 4.722467 3.288844 4.152531 0.000000 2.679951 1.489633 2.457066 3.485528 4.023707 2.416222 3.131734 0.000000 2.680436 2.467399 1.490227 3.678815 3.918478 3.086817 2.428529 1.609987 0.000000 3.428488 2.464096 3.182494 3.464913 4.945076 2.997988 4.612859 1.541540 2.627115 0.000000 3.945647 3.814063 2.411297 4.513868 5.264615 3.389709 3.710344 2.639106 1.526264 2.970385 0.000000 3.971236 2.454766 3.806958 4.952884 5.050117 1.261442 3.431585 1.551893 2.617999 2.535062 3.451549 0.000000 3.345518 3.103010 2.463682 4.776961 4.059006 3.313078 1.257660 2.590186 1.567586 3.961587 2.596379 2.880430 0.000000 4.352198 2.719610 4.683360 5.490614 5.054642 2.443910 3.675101 2.627135 3.738431 3.664500 4.832499 1.507659 3.604482 0.000000 4.848711 4.447745 3.778054 6.203601 5.540977 3.352451 2.432816 3.639092 2.662659 4.857210 2.989019 3.445730 1.515003 4.221779 0.000000 2.768133 3.872033 3.958458 1.485109 3.095612 7.228702 5.805041 4.831955 5.108607 4.776602 5.988378 6.208144 6.066692 6.517152 7.540974 0.000000 4.387628 3.426960 3.801638 4.440259 5.915508 2.707620 5.124520 2.189315 2.968163 1.102003 2.802719 2.742892 4.252430 4.073728 4.831162 5.785657 0.000000 3.848747 2.637721 4.033285 3.748664 5.246952 3.373947 5.240834 2.166233 3.565402 1.103442 4.058805 2.795950 4.750005 3.571334 5.676537 4.837892 1.791401 0.000000 3.147614 2.763136 2.860034 2.734926 4.711553 4.000523 4.898217 2.187121 2.805917 1.103608 3.024997 3.500663 4.309036 4.579764 5.332816 4.052820 1.807586 1.785930 0.000000 4.389472 4.588005 2.673922 5.006323 5.527790 4.295839 3.859496 3.586867 2.165991 4.025219 1.103060 4.378169 2.805351 5.676033 2.991610 6.423281 3.884735 5.118750 3.936287 0.000000 4.773770 4.284482 3.389505 5.402920 6.088827 2.774045 4.135188 2.901815 2.175974 3.178438 1.102761 3.227140 2.906456 4.677627 2.835653 6.887664 2.687416 4.183317 3.532666 1.798989 0.000000 4.033568 3.999813 2.613461 4.158302 5.486297 3.916856 4.540683 2.886525 2.169831 2.653551 1.100751 3.933246 3.541680 5.342882 4.081600 5.608463 2.448566 3.741839 2.411999 1.779553 1.792693 0.000000 3.979227 2.618842 4.431518 5.362344 4.386873 3.162320 2.932876 2.889061 3.670080 4.199038 4.963868 2.151825 3.205309 1.106011 3.959133 6.313803 4.738372 4.236831 4.955730 5.657086 4.967930 5.580357 0.000000 4.315818 2.610145 4.972222 5.224861 4.998868 3.172769 4.353740 2.877604 4.254247 3.610974 5.386467 2.156133 4.387553 1.105370 5.196842 6.088212 4.182201 3.210815 4.469054 6.299269 5.334542 5.712872 1.756732 0.000000 5.435168 3.815367 5.652377 6.578315 6.091572 2.584080 4.399714 3.553851 4.566086 4.477121 5.497830 2.149743 4.264285 1.100572 4.544710 7.610128 4.686149 4.345139 5.474904 6.321637 5.148436 6.070164 1.816121 1.813510 0.000000 5.297056 4.563809 4.277115 6.535346 6.163348 2.539744 3.186171 3.520260 2.912381 4.579924 3.032298 2.980018 2.173628 3.871998 1.105046 7.923737 4.367765 5.332705 5.227287 3.301406 2.499885 4.059317 3.884203 4.883978 4.018909 0.000000 5.280964 5.136044 3.922952 6.489004 6.020754 4.064766 3.129972 4.240508 2.973505 5.269710 2.824103 4.284616 2.163583 5.229664 1.106254 7.853396 5.138691 6.208429 5.592038 2.457024 2.728038 3.902596 5.006494 6.161610 5.581852 1.776438 0.000000 5.411481 5.026881 4.545023 6.914665 5.835829 4.049334 2.554812 4.439141 3.577288 5.776806 4.070116 4.069594 2.147769 4.510608 1.100771 8.163917 5.818498 6.511769 6.285161 3.995576 3.926629 5.159664 4.065372 5.536180 4.703849 1.807191 1.797489 0.000000 3.618504 4.738777 4.480579 2.061239 4.062254 7.871914 6.635668 5.498608 5.679817 5.207922 6.331841 6.946904 6.775411 7.401534 8.199869 1.100106 6.122463 5.310274 4.322418 6.711797 7.263384 5.792759 7.271808 6.980207 8.487670 8.569218 8.398888 8.896956 0.000000 2.858084 4.226084 4.134907 2.143954 2.616526 7.713826 5.672969 5.313267 5.400970 5.527971 6.391872 6.642743 6.126392 6.836575 7.622835 1.103615 6.548132 5.661205 4.868552 6.696783 7.338391 6.153003 6.457097 6.478117 7.931325 8.136153 7.932147 8.131351 1.812607 0.000000 3.227452 3.898504 4.626283 2.129847 3.505703 7.289711 6.209477 4.984955 5.575561 4.857694 6.541102 6.213528 6.509618 6.342852 7.987013 1.103762 5.909170 4.667289 4.280204 7.108574 7.337072 6.168357 6.210486 5.745003 7.404660 8.272554 8.418269 8.582707 1.810322 1.808518 0.000000 0.7539512 0.3823721 0.3555126 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= 194 194 194 194 194 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 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= 8515 NPrTT= 42575 LenC2= 7906 LenP2D= 25760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.37D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1142.81510565805 -1142.99032726267 -0.175221604617 -1143.11272485514 -0.122397592472 -1142.23395855541 0.878766299730 -1143.36238848429 -1.128429928873 -1143.40926312033 -0.046874636042 -1143.41853823649 -0.009275116162 -1143.41935262799 -0.000814391504 -1143.41939154132 -0.000038913328 -1143.41939484567 -0.000003304347 -1143.41945180553 -0.000056959861 -1143.41945261455 -0.000000809018 -1143.41945232395 0.000000290600 -1143.41945275246 -0.000000428517 -1143.41945276066 -0.000000008195 -1143.41945276151 -0.000000000852 -1143.41945276171 -0.000000000193 -1143.41945276169 0.000000000013 -1143.41945276168 0.000000000015 -1143.41945276 19 1.140401959828e+03 -5.616267355345e+03 1.869503267080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27648219e-02 9.67134366e-01 -1.47348194e+00 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 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042188919 0.027808110 -0.057370777 -0.007818697 0.015717751 0.020865791 -0.004365275 -0.023071110 -0.010451964 0.013187895 0.006601512 -0.021414980 0.074224131 -0.054409984 0.102054324 -0.063241595 0.019233994 -0.035229497 0.014972144 -0.032809578 0.066692408 -0.014482741 0.019100794 0.003588399 -0.015927029 -0.014822733 -0.014169035 0.001828251 0.009232215 -0.013972953 -0.000088098 0.001954044 -0.012442570 0.053503891 -0.017872224 0.021708564 -0.014633054 0.034651083 -0.057249869 0.002405916 0.003126668 0.024956452 -0.022090631 -0.003878858 -0.003317642 0.018910881 0.010110321 -0.015907823 -0.003322698 -0.000338719 -0.000519991 -0.001701167 0.000149295 0.004002187 0.000937419 -0.002432058 0.000688482 -0.001858108 -0.002780839 0.001937806 -0.004226783 0.001370974 -0.001034628 0.000693146 0.001899050 0.002152532 0.001140300 -0.000114376 -0.002323862 -0.000568036 -0.001074122 -0.002372734 -0.004511798 0.000699562 -0.003012214 0.002779587 0.000837000 -0.001666366 0.002810787 -0.000541552 -0.004787104 0.002400137 -0.001058979 0.002676336 0.006502801 0.001588100 0.001198906 -0.000748683 -0.001486035 0.002148329 0.005476025 0.002610693 0.002573495 0.102054324 0.023270973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1143.46777924262 -1143.46780737661 -0.000028133987 -1143.46795554566 -0.000148169053 -1143.46794033270 0.000015212960 -1143.46795663546 -0.000016302761 -1143.46795705642 -0.000000420953 -1143.46795722236 -0.000000165945 -1143.46795722503 -0.000000002664 -1143.46795722533 -0.000000000303 -1143.46795722544 -0.000000000108 -1143.46795722542 0.000000000018 -1143.46795723 11 1.138717000209e+03 -5.537733266941e+03 1.831666680661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V -76.526137 -18.812640 -18.810391 -18.805031 -18.785530 -18.782540 -18.764266 -10.019237 -10.013347 -10.008617 -10.008571 -9.956941 -9.914379 -9.913707 -9.911670 -9.909698 -6.494895 -4.711437 -4.711132 -4.710637 -1.013169 -0.982051 -0.978042 -0.950932 -0.937811 -0.896452 -0.761776 -0.711958 -0.691154 -0.675602 -0.654468 -0.626254 -0.579850 -0.561361 -0.523509 -0.497474 -0.475954 -0.452345 -0.451521 -0.435162 -0.422455 -0.413831 -0.407471 -0.401118 -0.399609 -0.398058 -0.384822 -0.382631 -0.377189 -0.374540 -0.366047 -0.357881 -0.356084 -0.352499 -0.342509 -0.331119 -0.319419 -0.313431 -0.311464 -0.285297 -0.277526 -0.275810 -0.254494 -0.249865 -0.229216 -0.219925 -0.104672 -0.087660 -0.076113 -0.014248 0.017129 0.029602 0.053449 0.065198 0.084029 0.093477 0.096746 0.106174 0.108165 0.114779 0.116802 0.120171 0.127306 0.129682 0.132036 0.141068 0.156300 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41.577970 166.582564 106.133361 29.116545 29.116530 29.117872 29.116544 29.116279 29.118274 15.955743 15.955568 15.959661 15.958518 15.959428 15.954162 15.954810 15.955020 15.954176 15.609943 14.678167 14.672374 14.677413 2.316374 2.630527 2.647536 2.622847 2.765323 2.852859 1.728228 1.610863 1.462727 1.521772 1.727163 1.489737 1.653694 2.189837 1.493633 1.964492 1.720454 1.540592 1.456689 1.331129 1.657620 1.350500 1.446791 1.277355 1.494700 1.669912 1.619663 1.720085 1.229907 1.285496 1.578098 1.268331 1.519634 1.480620 1.766644 1.674099 2.205568 2.073019 2.123427 2.271510 2.243855 2.183719 2.321212 2.374156 2.331977 2.383742 2.085205 2.230403 3.288856 2.806515 2.717468 2.421130 2.080973 1.428111 1.267280 1.927927 1.256373 1.355502 1.462054 1.593568 1.264900 1.278784 1.471251 1.565114 1.293259 1.203798 1.311152 1.272688 1.453027 1.088957 1.337709 1.375748 1.523838 1.543387 1.624289 1.686242 1.550462 1.423518 1.421137 1.563539 1.642871 1.220467 1.705158 1.361474 1.596538 1.879849 2.251771 1.736225 2.371775 2.490909 1.752872 2.021235 2.001826 2.228957 2.290615 2.333587 2.146281 2.199921 2.053254 2.305964 2.542485 2.542832 2.678666 2.290300 2.085009 2.209453 2.004520 2.478119 2.574733 2.347054 2.224341 2.382964 2.407799 2.423936 2.455372 2.668582 2.682344 2.687482 2.560198 2.653223 2.785472 2.766005 2.775289 2.897344 2.886654 2.947532 2.854195 2.859589 2.947686 2.969410 3.053116 2.964642 2.811881 2.925223 2.809550 2.707033 2.642536 2.736022 2.896459 2.691043 2.814486 2.678231 2.813788 2.716254 2.791029 2.853995 2.756116 3.087147 3.114564 2.922916 2.993433 2.844238 4.945285 5.080160 5.246778 5.201892 5.253389 5.507046 11.436995 11.483438 11.534604 25.423615 57.418093 57.408084 57.398330 57.410059 57.392926 57.393359 57.375520 57.393109 57.387947 105.849153 105.848488 105.844921 105.843875 105.840207 105.839924 431.445076 1.138717000209D+03 PT5075.100S 2018-02-15T21:53:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 P O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H 1.436592 -0.516495 -0.496547 -0.509446 -0.564128 -0.181544 -0.140786 0.181354 0.181358 -0.733390 -0.738021 0.178314 0.200245 -0.793813 -0.807466 -0.501447 0.242281 0.248384 0.256204 0.242782 0.228301 0.247574 0.286475 0.277215 0.249384 0.286178 0.248176 0.257663 0.239711 0.259402 0.235491 0.00000 -18.78254 -18.76427 -10.01924 -10.01335 -10.00862 -10.00857 -9.95694 -9.91438 -9.91371 -9.91167 -9.90970 -6.49489 -4.71144 -4.71113 -4.71064 -1.01317 -0.98205 -0.97804 -0.95093 -0.93781 -0.89645 -0.76178 -0.71196 -0.69115 -0.67560 -0.65447 -0.62625 -0.57985 -0.56136 -0.52351 -0.49747 -0.47595 -0.45235 -0.45152 -0.43516 -0.42246 -0.41383 -0.40747 -0.40112 -0.39961 -0.39806 -0.38482 -0.38263 -0.37719 -0.37454 -0.36605 -0.35788 -0.35608 -0.35250 -0.34251 -0.33112 -0.31942 -0.31343 -0.31146 -0.28530 -0.27753 -0.27581 -0.25449 -0.24986 -0.22922 -0.21992 -0.10467 -0.08766 -0.07611 -0.01425 0.01713 0.02960 0.05345 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41.57797 166.58256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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|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|V|V|V|V|V|V -76.52614 -18.81264 -18.81039 -18.80503 -18.78553 -18.78254 -18.76427 -10.01924 -10.01335 -10.00862 -10.00857 -9.95694 -9.91438 -9.91371 -9.91167 -9.90970 -6.49489 -4.71144 -4.71113 -4.71064 -1.01317 -0.98205 -0.97804 -0.95093 -0.93781 -0.89645 -0.76178 -0.71196 -0.69115 -0.67560 -0.65447 -0.62625 -0.57985 -0.56136 -0.52351 -0.49747 -0.47595 -0.45235 -0.45152 -0.43516 -0.42246 -0.41383 -0.40747 -0.40112 -0.39961 -0.39806 -0.38482 -0.38263 -0.37719 -0.37454 -0.36605 -0.35788 -0.35608 -0.35250 -0.34251 -0.33112 -0.31942 -0.31343 -0.31146 -0.28530 -0.27753 -0.27581 -0.25449 -0.24986 -0.22922 -0.21992 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-0.562024 -0.222685 -0.172360 0.184105 0.140026 -0.725829 -0.747385 0.177447 0.236053 -0.750817 -0.773499 -0.487196 0.250096 0.241648 0.263075 0.233238 0.247564 0.255961 0.281451 0.259340 0.246871 0.276575 0.243963 0.258565 0.242105 0.256981 0.233426 0.00000 -2.92012072e-01 1.10630732e+00 -9.27450885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7422 2.8120 -2.3573 3.7437 -93.8638 -106.0052 -102.7353 12.7343 -2.0506 8.2794 7.0043 -5.1371 -1.8672 12.7343 -2.0506 8.2794 62.4412 4.3491 -10.9880 -14.8301 -12.7641 -4.2663 -30.5450 11.7323 -11.6264 -0.5155 -2397.0857 -1075.8537 -851.6256 156.7708 -57.9445 42.4071 18.0698 -39.4427 5.3739 -651.3377 -598.0751 -323.0073 31.7603 -13.8192 11.5883 0 -1143.4679572 7.565E-9 2.058E-5 5.2074948,-3.8192834,-1.3882113,9.4676062,-1.5245464,6.1555657 C01 [X(C9H15O6P1)] -0.2920121 1.1063073 -0.9274509 @ 0.000023269 0.000065268 0.000016066 -0.000001897 -0.000065692 -0.000006340 -0.000044836 0.000000786 -0.000005428 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0.000003526 -0.000005178 -0.000003241 0.000001055 -0.000007258 235.0664609999999 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000252635 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.0664609999999 0 1 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6153.inp" -scrdir="/scratch/" chk=000252635-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 000252635 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000231 0.000071 0.047856 0.018491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.8816567736 198 456 198 66 66 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758275 0.000000 1.750222 2.564964 0.000000 1.728347 2.788369 2.608868 0.000000 1.579121 2.852354 2.957023 2.765422 0.000000 5.007678 3.626539 4.486199 5.888786 6.164914 0.000000 3.062345 3.038594 2.758729 4.722467 3.288844 4.152531 0.000000 2.679951 1.489633 2.457066 3.485528 4.023707 2.416222 3.131733 0.000000 2.680436 2.467399 1.490227 3.678816 3.918479 3.086816 2.428529 1.609986 0.000000 3.428488 2.464095 3.182493 3.464914 4.945076 2.997988 4.612859 1.541540 2.627114 0.000000 3.945647 3.814063 2.411296 4.513868 5.264615 3.389709 3.710343 2.639106 1.526264 2.970385 0.000000 3.971236 2.454765 3.806957 4.952884 5.050116 1.261442 3.431585 1.551893 2.617998 2.535061 3.451549 0.000000 3.345518 3.103010 2.463681 4.776961 4.059006 3.313079 1.257660 2.590186 1.567586 3.961587 2.596379 2.880431 0.000000 4.352198 2.719610 4.683360 5.490614 5.054642 2.443910 3.675101 2.627136 3.738431 3.664500 4.832499 1.507660 3.604483 0.000000 4.848712 4.447745 3.778054 6.203601 5.540977 3.352451 2.432816 3.639092 2.662659 4.857210 2.989019 3.445730 1.515004 4.221780 0.000000 2.768133 3.872034 3.958458 1.485109 3.095612 7.228702 5.805041 4.831955 5.108607 4.776601 5.988378 6.208144 6.066692 6.517153 7.540974 0.000000 4.387628 3.426960 3.801637 4.440259 5.915508 2.707620 5.124520 2.189315 2.968162 1.102003 2.802719 2.742892 4.252429 4.073728 4.831162 5.785656 0.000000 3.848747 2.637721 4.033285 3.748665 5.246952 3.373946 5.240834 2.166234 3.565401 1.103442 4.058805 2.795950 4.750005 3.571334 5.676537 4.837892 1.791401 0.000000 3.147613 2.763136 2.860033 2.734926 4.711553 4.000523 4.898217 2.187121 2.805916 1.103609 3.024997 3.500663 4.309035 4.579764 5.332816 4.052819 1.807586 1.785930 0.000000 4.389473 4.588006 2.673922 5.006323 5.527791 4.295839 3.859496 3.586867 2.165991 4.025219 1.103060 4.378169 2.805351 5.676033 2.991610 6.423281 3.884735 5.118750 3.936287 0.000000 4.773770 4.284481 3.389504 5.402920 6.088827 2.774046 4.135188 2.901814 2.175973 3.178438 1.102761 3.227140 2.906456 4.677628 2.835653 6.887663 2.687416 4.183317 3.532666 1.798988 0.000000 4.033568 3.999813 2.613461 4.158302 5.486297 3.916856 4.540684 2.886525 2.169831 2.653552 1.100752 3.933246 3.541681 5.342883 4.081600 5.608462 2.448566 3.741840 2.411999 1.779553 1.792693 0.000000 3.979227 2.618842 4.431518 5.362345 4.386873 3.162320 2.932876 2.889061 3.670080 4.199038 4.963868 2.151825 3.205309 1.106011 3.959134 6.313804 4.738373 4.236831 4.955730 5.657086 4.967930 5.580358 0.000000 4.315818 2.610144 4.972221 5.224862 4.998868 3.172768 4.353739 2.877604 4.254246 3.610973 5.386466 2.156132 4.387552 1.105369 5.196841 6.088212 4.182201 3.210815 4.469054 6.299268 5.334541 5.712872 1.756731 0.000000 5.435168 3.815367 5.652377 6.578316 6.091572 2.584080 4.399714 3.553851 4.566085 4.477121 5.497830 2.149743 4.264286 1.100572 4.544710 7.610128 4.686149 4.345139 5.474904 6.321637 5.148437 6.070164 1.816121 1.813509 0.000000 5.297056 4.563809 4.277114 6.535346 6.163348 2.539744 3.186171 3.520259 2.912381 4.579924 3.032298 2.980018 2.173629 3.871999 1.105045 7.923737 4.367765 5.332705 5.227287 3.301406 2.499885 4.059317 3.884203 4.883977 4.018910 0.000000 5.280964 5.136044 3.922952 6.489004 6.020754 4.064766 3.129971 4.240507 2.973505 5.269710 2.824102 4.284616 2.163582 5.229664 1.106254 7.853396 5.138691 6.208428 5.592038 2.457024 2.728038 3.902596 5.006493 6.161609 5.581852 1.776437 0.000000 5.411482 5.026880 4.545022 6.914665 5.835829 4.049335 2.554812 4.439141 3.577288 5.776806 4.070116 4.069594 2.147769 4.510608 1.100771 8.163917 5.818498 6.511770 6.285161 3.995577 3.926629 5.159665 4.065372 5.536180 4.703850 1.807191 1.797488 0.000000 3.618504 4.738777 4.480579 2.061239 4.062254 7.871914 6.635668 5.498608 5.679817 5.207922 6.331841 6.946903 6.775410 7.401534 8.199869 1.100105 6.122463 5.310274 4.322418 6.711797 7.263384 5.792758 7.271808 6.980207 8.487669 8.569217 8.398888 8.896956 0.000000 2.858084 4.226084 4.134907 2.143953 2.616526 7.713825 5.672969 5.313267 5.400971 5.527971 6.391871 6.642743 6.126392 6.836575 7.622835 1.103615 6.548131 5.661205 4.868550 6.696783 7.338390 6.153002 6.457098 6.478116 7.931325 8.136153 7.932147 8.131351 1.812606 0.000000 3.227452 3.898504 4.626283 2.129847 3.505704 7.289711 6.209478 4.984956 5.575562 4.857694 6.541103 6.213528 6.509618 6.342852 7.987014 1.103762 5.909170 4.667289 4.280204 7.108574 7.337072 6.168358 6.210487 5.745003 7.404660 8.272554 8.418270 8.582707 1.810322 1.808518 0.000000 C9H15O6P 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 0 235.0664609999999 AuxInfo=1/0/N:14,15,10,11,16,12,13,8,9,6,7,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/CRV:6.3,7.3,10.1,11.1,12.1,16.4/rA:31P4OOOO1O1O1CCCCC3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s3s8;s8;s9;s6s8;s7s9;s12;s13;s4;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7539512 0.3823721 0.3555126 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= 8515 NPrTT= 42575 LenC2= 7906 LenP2D= 25760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.37D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1142.84190702090 -1142.96557629970 -0.123669278800 -1142.82018984306 0.145386456643 -1142.31797045507 0.502219387992 -1143.44401645111 -1.126045996039 -1143.41944517058 0.024571280524 -1143.45610268791 -0.036657517328 -1143.46745364550 -0.011350957592 -1143.46779977001 -0.000346124504 -1143.46782974495 -0.000029974945 -1143.46783356260 -0.000003817647 -1143.46796347607 -0.000129913468 -1143.46795382973 0.000009646334 -1143.46796438001 -0.000010550276 -1143.46796460703 -0.000000227020 -1143.46796468679 -0.000000079762 -1143.46796469055 -0.000000003764 -1143.46796469111 -0.000000000560 -1143.46796469119 -0.000000000072 -1143.46796469120 -0.000000000013 -1143.46796469 20 1.138716935736e+03 -5.537733364943e+03 1.831666807742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023967. 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= 19701 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= 9.08D-15 1.04D-09 XBig12= 2.00D+02 3.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 7.72D+01 1.73D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 1.52D-01 5.36D-02. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 6.47D-05 7.07D-04. 64 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 6.29D-09 5.69D-06. 6 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 6.15D-13 7.68D-08. 2 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 3.39D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 444 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.178 -1.394 117.198 8.510 4.900 126.096 269.985 16.689 202.743 42.458 24.675 253.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2030.100S 2018-02-15T22:02:24.000+01:00 -76.52614 -18.81263 -18.81040 -18.80503 -18.78553 -18.78254 -18.76426 -10.01923 -10.01335 -10.00861 -10.00857 -9.95694 -9.91438 -9.91370 -9.91168 -9.90970 -6.49489 -4.71144 -4.71113 -4.71064 -1.01317 -0.98205 -0.97804 -0.95093 -0.93781 -0.89645 -0.76177 -0.71196 -0.69116 -0.67560 -0.65447 -0.62626 -0.57985 -0.56136 -0.52351 -0.49747 -0.47595 -0.45235 -0.45152 -0.43516 -0.42245 -0.41383 -0.40747 -0.40112 -0.39961 -0.39806 -0.38482 -0.38263 -0.37719 -0.37454 -0.36604 -0.35788 -0.35608 -0.35250 -0.34251 -0.33112 -0.31942 -0.31343 -0.31146 -0.28530 -0.27753 -0.27581 -0.25449 -0.24986 -0.22921 -0.21992 -0.10467 -0.08766 -0.07611 -0.01425 0.01713 0.02960 0.05345 0.06520 0.08403 0.09348 0.09675 0.10617 0.10817 0.11478 0.11680 0.12017 0.12731 0.12968 0.13204 0.14108 0.15630 0.16040 0.16233 0.16890 0.16922 0.17357 0.18378 0.18729 0.20279 0.21145 0.22410 0.22657 0.23282 0.23937 0.25028 0.25826 0.26485 0.27521 0.28894 0.30433 0.30889 0.31138 0.33140 0.35451 0.36550 0.37401 0.38835 0.39220 0.39761 0.41218 0.41626 0.43180 0.43748 0.44538 0.45720 0.47685 0.48439 0.49391 0.51595 0.53287 0.55104 0.56380 0.58379 0.59520 0.61614 0.63124 0.65366 0.68233 0.71985 0.73002 0.73374 0.75401 0.77810 0.79680 0.80650 0.81741 0.82960 0.85270 0.87866 0.88765 0.89633 0.91923 0.92601 0.94423 0.97007 0.98618 1.00521 1.03023 1.04853 1.05980 1.07146 1.08002 1.08450 1.08904 1.10394 1.11803 1.13450 1.14791 1.15501 1.16149 1.16914 1.17856 1.24628 1.30107 1.31622 1.38133 1.51984 1.61575 1.64253 1.68192 1.74654 1.81590 4.59434 4.67302 4.76828 6.22907 22.35537 22.46849 22.48706 22.53535 22.59298 22.60206 22.60625 22.63615 22.64501 41.44203 41.48564 41.49470 41.52894 41.54481 41.57797 166.58256 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 P O O O O O O C C C C C C C C C H H H H H H H H H H H H H H H 1.392832 -0.498235 -0.479861 -0.501437 -0.562044 -0.222730 -0.172321 0.184656 0.139619 -0.726040 -0.747444 0.177471 0.236045 -0.750883 -0.773516 -0.487166 0.250119 0.241697 0.263127 0.233257 0.247575 0.255973 0.281442 0.259339 0.246868 0.276586 0.243993 0.258588 0.242103 0.256965 0.233421 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 16 P O O O O O O C C C C C C C C C 1.392832 -0.498235 -0.479861 -0.501437 -0.562044 -0.222730 -0.172321 0.184656 0.139619 0.028903 -0.010638 0.177471 0.236045 0.036766 0.005651 0.245323 0.00000 3.27911797e-01 1.00211979e+00 1.02838040e+00 1.64178448e+02 -1.39441343e+00 1.17197973e+02 8.51017107e+00 4.89966168e+00 1.26095571e+02 -5.8749 -0.0015 -0.0012 -0.0011 5.1553 9.8651 38.7989 51.0088 62.1593 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 38.6442 50.9922 62.1191 72.5586 79.3853 94.3137 126.5096 133.7331 171.6478 174.4154 176.8242 199.6429 210.6291 242.5134 254.8744 263.6149 272.7184 292.8026 302.4595 308.6960 328.0058 339.8972 379.9551 400.5847 441.5450 453.7931 527.3539 540.2820 561.6485 577.7975 603.0828 609.2552 635.2773 697.0732 715.3320 768.3866 827.3924 860.7932 877.5397 959.4700 963.8783 965.9303 996.9053 1020.6698 1063.6083 1072.6785 1093.6917 1100.3200 1112.9908 1121.1474 1133.2225 1138.2870 1180.2477 1228.7352 1247.0637 1374.7875 1375.9598 1381.4739 1393.9847 1427.0805 1431.3706 1431.8219 1438.4100 1450.6717 1459.1867 1459.5129 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