Gaussian 09 GINC-KIMIK2028 CBGUSER 000266924 EM64L-G09RevD.01 3-Mar-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 312.1955999999998 0 1 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31544.inp" -scrdir="/scratch/" chk=000266924.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 000266924 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 10 14 11 15 12 16 21 22 23 24 10 11 25 12 26 27 28 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 22 41 42 23 43 44 24 45 46 1.4492 1.4498 1.4492 1.4498 1.4436 1.4349 1.4436 1.4349 1.1561 1.1561 1.1569 1.1569 1.5503 1.5366 1.1175 1.5366 1.1174 1.1045 1.1081 1.1045 1.1081 1.534 1.1071 1.105 1.534 1.1071 1.105 1.5395 1.1055 1.1087 1.5395 1.1055 1.1087 1.4516 1.1202 1.1146 1.4516 1.1202 1.1146 1.4486 1.1206 1.1159 1.4486 1.1206 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 10 11 12 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 27 4 4 4 10 10 29 1 1 1 17 17 31 2 2 2 18 18 33 3 3 3 19 19 35 4 4 4 20 20 37 13 13 13 21 21 39 14 14 14 22 22 41 15 15 15 23 23 43 16 16 16 24 24 45 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 15 16 10 11 25 11 25 25 9 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 113.949 113.9475 116.4151 116.4151 106.2342 107.8547 109.0623 114.7927 109.3444 109.3841 106.2329 107.8539 109.0617 114.7949 109.3437 109.385 108.8293 111.5869 102.9165 113.0739 110.5986 109.3708 108.8309 111.5864 102.9163 113.0727 110.5975 109.3723 104.0627 110.4442 107.6028 112.6074 111.9016 109.9669 104.0604 110.4415 107.6067 112.6075 111.9025 109.967 110.9445 111.388 101.6796 112.4202 110.3853 109.509 110.9522 111.3864 101.6764 112.4184 110.3841 109.5089 111.5077 108.9363 110.097 109.4335 110.5369 106.1723 111.5062 108.9376 110.0966 109.4335 110.537 106.173 112.9405 108.9662 109.7112 109.7732 109.7488 105.4242 112.9413 108.9684 109.709 109.7736 109.7472 105.4247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 A81 A82 A83 A84 5 6 7 8 5 6 7 8 21 22 23 24 21 22 23 24 17 18 19 20 17 18 19 20 2 1 1 1 2 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.8564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8574 179.3902 179.7664 179.7036 179.7067 179.4443 179.1563 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 D80 D81 D82 D83 D84 D85 D86 D87 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 12 12 12 1 1 1 11 11 11 25 25 25 1 1 1 10 10 10 25 25 25 2 2 2 9 9 9 26 26 26 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 15 15 15 12 12 12 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 11 25 17 31 32 9 12 26 18 33 34 9 27 28 19 35 36 10 29 30 20 37 38 2 12 26 2 12 26 2 12 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 46 144.5604 -91.891 26.8093 -158.5825 -37.4977 82.5423 144.5724 -91.8776 26.8231 -158.6514 -37.5691 82.4718 99.7678 -25.6991 -142.8733 -91.0298 35.0201 151.5842 99.7603 -25.7058 -142.8815 -90.9909 35.0613 151.6229 108.0281 -11.0661 -134.4101 -11.0667 -130.1608 106.4952 -134.4083 106.4975 -16.8465 101.2201 -134.1843 -11.1422 -140.5949 -15.9993 107.0428 -17.2744 107.3212 -129.6367 101.1968 -134.208 -11.1656 -140.6191 -16.0238 107.0185 -17.2972 107.2981 -129.6596 73.2895 -47.5925 -163.6381 -46.3384 -167.2204 76.734 -170.8159 68.3021 -47.7435 73.2625 -47.6195 -163.6664 -46.3608 -167.2428 76.7103 -170.8393 68.2787 -47.7682 89.9589 -32.3102 -147.2625 -35.5147 -157.7838 87.2639 -158.1109 79.6199 -35.3324 89.9558 -32.316 -147.2688 -35.5203 -157.7921 87.2551 -158.1143 79.6139 -35.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15900 LenP2D= 49784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.06D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00210 0.00247 0.00318 0.00343 0.00368 0.00424 0.00474 0.00563 0.00742 0.00981 0.01087 0.01356 0.01660 0.04121 0.04197 0.04493 0.04698 0.04848 0.04867 0.04979 0.05144 0.05298 0.05374 0.05459 0.05598 0.05643 0.05720 0.05796 0.05815 0.05849 0.05885 0.05976 0.06005 0.06028 0.06099 0.06535 0.06862 0.07191 0.07234 0.07407 0.07526 0.07910 0.08136 0.08325 0.08700 0.09168 0.09434 0.10324 0.10784 0.10860 0.11416 0.11635 0.11862 0.11973 0.13147 0.13435 0.13930 0.14145 0.14184 0.15477 0.15941 0.16020 0.16028 0.16116 0.16280 0.16339 0.16350 0.16922 0.17238 0.19114 0.19784 0.20287 0.20890 0.21776 0.22118 0.22220 0.22670 0.22977 0.23492 0.23621 0.24191 0.24869 0.26899 0.28496 0.28850 0.28874 0.29018 0.29143 0.30480 0.31342 0.31498 0.31544 0.31564 0.31658 0.31800 0.31988 0.32023 0.32095 0.32126 0.32217 0.32754 0.32806 0.32849 0.32874 0.32925 0.33064 0.33082 0.33121 0.33190 0.33239 0.33304 0.33807 0.36733 0.37313 0.38050 0.38178 0.38293 0.38364 0.38477 0.38632 0.38744 0.38995 0.39741 0.40004 0.42972 0.59205 0.85026 1.21402 1.30051 1.30313 1.30417 RFO step: Lambda=-1.46636826D-08. 1 2 0.00052902 0.00000017 0.00000008 0.00000000 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D80 D81 D82 D83 D84 D85 D86 D87 2.78563 2.76767 2.78573 2.76787 2.80490 2.75327 2.80483 2.75288 2.25457 2.25457 2.25598 2.25584 2.90076 2.91561 2.10007 2.91459 2.09971 2.08959 2.08406 2.09019 2.08357 2.91321 2.09754 2.09420 2.91358 2.09741 2.09378 2.95457 2.09608 2.08472 2.95449 2.09634 2.08477 2.78543 2.08935 2.09063 2.78543 2.08939 2.09059 2.77997 2.09126 2.09321 2.77968 2.09122 2.09330 1.98773 1.98950 2.01631 2.01690 1.88245 1.95689 1.88957 1.96703 1.87056 1.89404 1.88304 1.95559 1.88972 1.96667 1.86930 1.89620 1.91908 1.93386 1.87171 1.94249 1.90875 1.88614 1.92057 1.93323 1.87012 1.94219 1.90866 1.88721 1.85370 1.92773 1.93839 1.93757 1.91702 1.88985 1.85303 1.92749 1.93792 1.93686 1.91758 1.89132 1.99920 1.93838 1.82571 1.91815 1.87754 1.89953 2.00061 1.93807 1.82589 1.91758 1.87695 1.89938 1.95680 1.90148 1.91614 1.89933 1.90765 1.88083 1.95583 1.90152 1.91643 1.89911 1.90831 1.88104 2.00079 1.91112 1.89254 1.89199 1.88715 1.87640 2.00102 1.91157 1.89187 1.89300 1.88693 1.87551 3.12888 3.12736 3.12367 3.12985 3.15495 3.15512 3.12838 3.12219 2.78207 -1.32546 0.76344 -2.88215 -0.77968 1.31742 2.76330 -1.34513 0.74575 -2.86940 -0.76832 1.33016 1.96361 -0.19108 -2.24583 -1.33671 0.84899 2.89538 1.94214 -0.21277 -2.26752 -1.34082 0.84498 2.89113 1.38690 -0.78120 -2.86537 -0.78267 -2.95077 1.24825 -2.86520 1.24989 -0.83428 1.52413 -2.60942 -0.52672 -2.63100 -0.48137 1.60133 -0.56215 1.58748 -2.61301 1.50002 -2.63349 -0.54972 -2.65557 -0.50589 1.57787 -0.58707 1.56261 -2.63681 1.11341 -0.98994 -3.04584 -0.98268 -3.08603 1.14126 -3.07223 1.10760 -0.94830 1.11119 -0.99131 -3.04767 -0.98381 -3.08631 1.14052 -3.07510 1.10559 -0.95077 1.37200 -0.75840 -2.80097 -0.82429 -2.95469 1.28592 -2.88987 1.26292 -0.77966 1.36712 -0.76510 -2.80647 -0.82937 -2.96159 1.28022 -2.89410 1.25686 -0.78451 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00003 0.00004 0.00006 0.00001 0.00002 -0.00011 -0.00015 -0.00011 -0.00010 -0.00014 -0.00010 -0.00011 -0.00015 -0.00012 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00003 0.00001 0.00003 0.00003 0.00000 0.00004 0.00004 0.00001 -0.00016 -0.00014 -0.00015 -0.00017 -0.00015 -0.00016 -0.00015 -0.00013 -0.00015 0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00005 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00013 -0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00009 -0.00003 -0.00005 -0.00002 0.00001 0.00008 0.00005 -0.00002 -0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00033 -0.00033 -0.00032 -0.00009 -0.00008 -0.00009 0.00015 0.00020 0.00017 0.00013 0.00014 0.00013 0.00011 0.00018 0.00014 -0.00010 -0.00010 -0.00008 -0.00058 -0.00063 -0.00062 0.00070 0.00071 0.00067 0.00019 0.00016 0.00015 0.00017 0.00014 0.00013 0.00018 0.00015 0.00014 -0.00018 -0.00025 -0.00023 -0.00016 -0.00023 -0.00020 -0.00018 -0.00025 -0.00022 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00002 0.00004 0.00007 0.00010 0.00010 0.00013 0.00011 0.00011 0.00014 0.00011 0.00011 0.00014 0.00014 0.00014 0.00016 0.00014 0.00014 0.00016 0.00017 0.00017 0.00019 -0.00030 -0.00025 -0.00027 -0.00031 -0.00026 -0.00029 -0.00027 -0.00022 -0.00024 0.00011 0.00011 0.00008 0.00010 0.00010 0.00006 0.00012 0.00012 0.00008 2.78566 2.76768 2.78577 2.76786 2.80493 2.75324 2.80484 2.75290 2.25458 2.25459 2.25600 2.25586 2.90068 2.91560 2.10006 2.91461 2.09971 2.08959 2.08405 2.09018 2.08357 2.91321 2.09755 2.09420 2.91359 2.09742 2.09378 2.95458 2.09608 2.08472 2.95451 2.09636 2.08476 2.78542 2.08936 2.09063 2.78542 2.08939 2.09058 2.77999 2.09126 2.09321 2.77970 2.09122 2.09329 1.98773 1.98951 2.01629 2.01689 1.88247 1.95690 1.88956 1.96701 1.87054 1.89405 1.88304 1.95559 1.88969 1.96672 1.86930 1.89619 1.91905 1.93383 1.87175 1.94247 1.90877 1.88617 1.92055 1.93323 1.87011 1.94224 1.90864 1.88721 1.85369 1.92772 1.93841 1.93759 1.91701 1.88985 1.85302 1.92750 1.93795 1.93687 1.91757 1.89129 1.99921 1.93840 1.82575 1.91814 1.87750 1.89953 2.00074 1.93803 1.82583 1.91753 1.87694 1.89939 1.95685 1.90143 1.91614 1.89933 1.90764 1.88082 1.95585 1.90147 1.91645 1.89913 1.90831 1.88104 2.00081 1.91109 1.89254 1.89196 1.88715 1.87644 2.00104 1.91166 1.89183 1.89294 1.88691 1.87551 3.12897 3.12741 3.12365 3.12979 3.15498 3.15515 3.12834 3.12215 2.78174 -1.32579 0.76312 -2.88224 -0.77976 1.31733 2.76344 -1.34493 0.74591 -2.86927 -0.76818 1.33028 1.96372 -0.19090 -2.24568 -1.33681 0.84890 2.89530 1.94156 -0.21340 -2.26814 -1.34012 0.84569 2.89180 1.38710 -0.78103 -2.86522 -0.78249 -2.95062 1.24838 -2.86502 1.25004 -0.83415 1.52395 -2.60967 -0.52695 -2.63116 -0.48159 1.60113 -0.56233 1.58724 -2.61323 1.49999 -2.63350 -0.54971 -2.65557 -0.50588 1.57792 -0.58704 1.56265 -2.63675 1.11351 -0.98984 -3.04571 -0.98257 -3.08592 1.14139 -3.07212 1.10771 -0.94816 1.11133 -0.99116 -3.04750 -0.98367 -3.08616 1.14068 -3.07493 1.10576 -0.95058 1.37170 -0.75865 -2.80125 -0.82460 -2.95495 1.28564 -2.89013 1.26270 -0.77990 1.36724 -0.76499 -2.80640 -0.82927 -2.96150 1.28028 -2.89398 1.25698 -0.78443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.002314 0.000529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.640870e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 13 10 14 11 15 12 16 21 22 23 24 10 11 25 12 26 27 28 29 30 17 31 32 18 33 34 19 35 36 20 37 38 21 39 40 22 41 42 23 43 44 24 45 46 1.4741 1.4646 1.4741 1.4647 1.4843 1.457 1.4843 1.4568 1.1931 1.1931 1.1938 1.1937 1.535 1.5429 1.1113 1.5423 1.1111 1.1058 1.1028 1.1061 1.1026 1.5416 1.11 1.1082 1.5418 1.1099 1.108 1.5635 1.1092 1.1032 1.5635 1.1093 1.1032 1.474 1.1056 1.1063 1.474 1.1057 1.1063 1.4711 1.1066 1.1077 1.4709 1.1066 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 10 11 12 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 27 4 4 4 10 10 29 1 1 1 17 17 31 2 2 2 18 18 33 3 3 3 19 19 35 4 4 4 20 20 37 13 13 13 21 21 39 14 14 14 22 22 41 15 15 15 23 23 43 16 16 16 24 24 45 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 14 15 16 10 11 25 11 25 25 9 12 26 12 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 20 37 38 37 38 38 21 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 113.8883 113.9899 115.5263 115.5597 107.8565 112.1214 108.2646 112.7023 107.1749 108.5204 107.8904 112.047 108.2733 112.6819 107.1032 108.6442 109.9551 110.8021 107.2409 111.2967 109.3636 108.0679 110.0408 110.766 107.1502 111.2792 109.358 108.1291 106.2089 110.4508 111.0616 111.0145 109.837 108.2806 106.171 110.4373 111.0345 110.9738 109.8691 108.3646 114.5456 111.0612 104.6053 109.9021 107.5752 108.8353 114.6265 111.0435 104.6156 109.8691 107.5412 108.8267 112.1166 108.9465 109.7865 108.8234 109.3003 107.7634 112.0609 108.949 109.8036 108.8112 109.3383 107.7758 114.6366 109.4992 108.4346 108.4033 108.1255 107.51 114.6503 109.525 108.3959 108.4608 108.1128 107.4587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 A80 A81 A82 A83 5 6 7 8 5 6 7 21 22 23 24 21 22 23 17 18 19 20 17 18 19 2 1 1 1 2 1 1 -1 -1 -1 -1 -2 -2 -2 179.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1847 178.9733 179.3274 180.7652 180.7752 179.2429 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 D80 D81 D82 D83 D84 D85 D86 13 13 13 9 9 9 14 14 14 10 10 10 15 15 15 11 11 11 16 16 16 12 12 12 1 1 1 11 11 11 25 25 25 1 1 1 10 10 10 25 25 25 2 2 2 9 9 9 26 26 26 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 4 4 4 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 13 13 13 10 10 10 14 14 14 11 11 11 15 15 15 12 12 12 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 11 25 17 31 32 9 12 26 18 33 34 9 27 28 19 35 36 10 29 30 20 37 38 2 12 26 2 12 26 2 12 26 3 27 28 3 27 28 3 27 28 4 29 30 4 29 30 4 29 30 21 39 40 21 39 40 21 39 40 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 45 46 24 45 46 24 45 159.4009 -75.9432 43.7418 -165.1348 -44.6724 75.4827 158.3252 -77.0705 42.7281 -164.4044 -44.0215 76.2123 112.5068 -10.9481 -128.6763 -76.5881 48.6438 165.8928 111.2764 -12.1909 -129.9191 -76.8231 48.4136 165.6496 79.4638 -44.7592 -164.1734 -44.8434 -169.0664 71.5194 -164.1638 71.6132 -47.8009 87.3263 -149.5085 -30.1789 -150.7454 -27.5803 91.7493 -32.209 90.9562 -149.7143 85.9451 -150.8877 -31.4968 -152.1527 -28.9855 90.4053 -33.6364 89.5308 -151.0783 63.7937 -56.7196 -174.5139 -56.3032 -176.8165 65.3892 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262250 0.000000 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6.055759 2.666943 8.136239 7.378224 5.578821 3.751557 4.747198 4.564188 4.619384 1.541604 6.719598 6.075868 6.609532 0.000000 5.329830 2.404236 6.032887 4.708379 8.183627 2.666929 5.454558 7.304811 4.739384 3.750433 4.601702 4.574409 6.709072 1.541802 6.557122 6.050357 7.526671 0.000000 4.909656 5.317461 2.541625 6.251210 7.632550 6.034429 2.664752 3.696391 3.690715 4.476337 3.236349 5.603393 4.998817 6.104486 1.563491 6.401478 6.511645 6.920911 0.000000 5.346742 4.873840 6.247764 2.542572 6.156036 7.565642 3.734168 2.664527 4.491013 3.675687 5.603173 3.240404 6.168553 4.937696 6.404504 1.563450 7.002510 6.447185 5.377614 0.000000 2.902294 5.548415 5.629519 5.475952 1.193065 8.787167 7.552886 5.278142 4.145931 4.789140 5.318543 4.193893 2.502037 6.790303 6.894321 5.848536 1.473986 7.791254 7.039530 6.423694 0.000000 5.530367 2.899459 5.433776 5.623356 8.807770 1.193067 5.136280 7.457073 4.766717 4.136445 4.160107 5.318322 6.755825 2.501383 5.774195 6.866430 7.764699 1.473985 6.320174 6.973306 8.258685 0.000000 4.936314 4.597700 3.253299 5.270889 7.667968 5.404978 1.193814 3.398434 3.514938 3.776326 3.284226 4.905705 5.416554 5.102517 2.554652 5.428266 6.888905 6.013211 1.471099 4.357844 7.220052 5.540729 0.000000 4.636209 4.895630 5.251754 3.251973 5.544884 7.574162 3.416637 1.193738 3.782187 3.486292 4.890309 3.286387 5.182370 5.349599 5.411445 2.554681 6.117609 6.817879 4.339587 1.470942 5.666350 7.135369 3.635564 0.000000 2.105895 3.365301 2.518089 3.959031 4.711069 5.890200 3.470034 2.551139 1.111311 2.144467 2.169042 2.870639 2.588342 4.517604 3.289841 4.353014 3.933087 5.643799 3.097398 4.016894 4.185781 5.638859 3.044554 3.020207 0.000000 3.364105 2.105904 3.941724 2.529419 5.926230 4.696169 2.545769 3.391134 2.143374 1.111116 2.869405 2.170042 4.519496 2.583900 4.337572 3.275140 5.651895 3.926640 3.981501 3.064475 5.662346 4.174602 2.997119 2.979261 2.352913 0.000000 3.405705 2.659040 2.142799 4.978067 6.953402 3.331689 3.091539 4.783036 2.200556 2.629900 1.105763 4.155328 4.211929 3.556226 2.530348 5.822273 5.610595 4.047759 3.120575 5.462247 6.257794 3.432783 2.810672 4.936693 2.736146 2.586151 0.000000 2.561320 2.855489 2.095159 5.524994 6.242154 3.936863 4.763856 5.537591 2.173715 3.071253 1.102836 4.344272 3.210376 4.138104 3.243065 6.516779 4.430007 4.422727 4.245463 6.469273 5.350632 3.952563 4.346603 5.835687 3.033310 3.617834 1.787563 0.000000 2.674103 3.409595 4.977906 2.142557 3.394734 6.940327 4.831843 3.116324 2.635147 2.200095 4.160348 1.106079 3.586567 4.221489 5.831443 2.532663 4.091714 5.621389 5.475168 3.138223 3.488996 6.255002 4.969751 2.834300 2.586865 2.727290 4.568290 4.663887 0.000000 2.834103 2.565622 5.514700 2.093757 3.963213 6.245663 5.554997 4.772497 3.059000 2.172976 4.335964 1.102578 4.123730 3.242927 6.511528 3.249218 4.415619 4.460944 6.464559 4.251995 3.962617 5.365178 5.842885 4.354564 3.606416 3.037916 4.651160 4.483009 1.788303 0.000000 2.124398 4.910933 3.199213 5.486770 3.593760 7.489395 5.641824 3.766115 2.627530 3.926553 3.424444 4.153358 1.109971 6.271701 4.318343 5.799082 2.199050 7.257242 4.484894 5.712862 2.755231 7.276667 4.994752 4.552874 2.260709 4.490738 4.407662 3.798885 3.496189 4.486949 0.000000 2.130657 4.779385 2.753598 6.314053 4.561404 6.788739 6.219311 5.256123 2.870167 4.294671 2.983404 4.871346 1.108204 6.237728 4.142838 6.958370 2.182691 6.873221 4.906074 6.968855 3.450408 6.705080 5.521195 5.943815 3.092530 5.011934 4.088262 2.853905 4.557095 4.951627 1.797729 0.000000 4.907466 2.124267 5.454152 3.205302 7.538832 3.591899 3.648721 5.542913 3.917133 2.625154 4.136195 3.434368 6.264591 1.109902 5.746480 4.291039 7.261619 2.198656 5.625786 4.409908 7.305804 2.754179 4.450495 4.902442 4.480861 2.252223 3.463250 4.493640 4.407955 3.828813 6.490217 6.626461 0.000000 4.794187 2.130239 6.307267 2.745206 6.864263 4.560388 5.178304 6.171473 4.301543 2.877426 4.869930 3.004986 6.253591 1.107979 6.932539 4.119086 6.902499 2.183110 6.918058 4.847783 6.759902 3.450122 5.879308 5.468039 5.019919 3.091476 4.532927 4.971529 4.109319 2.903901 6.650075 6.760605 1.798443 0.000000 5.072707 5.000815 2.124753 6.985490 8.454682 4.542338 3.590313 5.511674 3.957685 4.762822 2.694307 6.205179 5.301894 5.780939 1.109195 7.544133 6.817525 6.114295 2.203525 6.792679 7.660233 5.144911 2.739755 5.986076 3.969655 4.479992 2.342885 3.298432 6.368935 6.825296 5.222898 4.854915 5.469901 6.791479 0.000000 5.194761 6.068034 2.037242 7.729463 8.165274 6.208532 4.579624 5.406080 4.359111 5.541454 3.368472 6.781687 4.920348 7.080237 1.103185 8.107961 6.387010 7.574941 2.168678 7.300324 7.311811 6.734106 3.452163 6.194851 4.072220 5.391865 3.561101 3.959641 6.657505 7.413504 4.631874 4.361243 6.845313 7.996495 1.799288 0.000000 5.009708 5.058556 6.966254 2.124464 4.644772 8.427174 5.543993 3.592405 4.757626 3.943752 6.195115 2.692941 5.814424 5.291608 7.531958 1.109337 6.172152 6.810198 6.779407 2.203167 5.225200 7.641269 5.996280 2.741291 4.475065 3.944041 6.352083 6.825755 2.336595 3.310950 5.511251 6.816365 5.203827 4.856239 8.031669 8.384898 0.000000 6.074906 5.174020 7.726667 2.037226 6.293909 8.147527 5.447260 4.579828 5.548899 4.354521 6.784605 3.368262 7.111913 4.897629 8.114411 1.103213 7.618836 6.363575 7.302637 2.168212 6.798995 7.292165 6.216439 3.452251 5.412302 4.070906 6.655225 7.422087 3.559980 3.962968 6.895727 8.018268 4.616566 4.333551 8.405370 9.077329 1.799329 0.000000 2.605915 5.198891 5.065355 6.280547 3.203400 7.878480 7.827252 6.396154 4.057676 4.918002 4.719060 4.836015 2.169287 6.566931 6.498527 7.032087 1.105639 7.194607 7.102565 7.565572 2.108725 7.469655 7.404859 6.820745 4.505404 5.927299 5.735625 4.336842 4.529093 4.409880 3.100741 2.527697 7.249801 6.728699 7.106615 6.852214 6.666682 7.983959 0.000000 3.373653 6.354768 5.137861 7.077858 3.210862 8.968261 8.101212 6.140977 4.608534 5.738184 5.265414 5.656969 2.180632 7.767622 6.444925 7.530404 1.106316 8.542494 6.923423 7.826224 2.115306 8.687475 7.491425 6.820993 4.652102 6.581379 6.351627 5.130321 5.045047 5.505881 2.571804 2.481725 8.275119 7.990661 7.261684 6.575572 7.032138 8.558275 1.786821 0.000000 5.204767 2.606098 6.273549 5.051452 7.927582 3.203170 6.291882 7.778774 4.916863 4.059532 4.827169 4.729687 6.563342 2.169505 6.996194 6.475366 7.200107 1.105656 7.505302 7.049126 7.499809 2.108582 6.736822 7.353358 5.926200 4.502033 4.491935 4.423886 5.753169 4.365849 7.251940 6.707905 3.100513 2.527507 6.619536 7.958602 7.106197 6.825049 6.722304 8.213167 0.000000 6.356982 3.373623 7.048930 5.135671 9.028810 3.211941 5.997844 8.018480 5.730957 4.608769 5.636802 5.281272 7.760951 2.181009 7.467496 6.419739 8.549537 1.106293 7.729916 6.849170 8.724246 2.115771 6.700315 7.411006 6.573501 4.644910 4.997994 5.511352 6.366042 5.172248 8.274597 7.963304 2.571308 2.483438 6.963774 8.502950 7.258482 6.552765 8.214541 9.584637 1.786958 0.000000 4.585959 5.522522 2.698054 6.076795 6.886245 6.811389 3.183959 2.963053 3.543782 4.462403 3.474759 5.352884 4.476109 6.430600 2.196419 6.080683 5.914981 7.399946 1.106647 5.077717 6.343174 6.967668 2.101600 3.834475 2.695643 4.085236 3.649291 4.490427 5.013400 6.229639 3.770218 4.516231 6.028739 7.126134 3.106813 2.581492 6.291646 7.047610 6.637822 6.256458 7.905166 8.247471 0.000000 6.001744 6.341709 3.439688 7.199425 8.625910 6.680673 3.195071 4.408572 4.798182 5.535598 4.261065 6.648652 6.003186 7.031627 2.183291 7.244473 7.503834 7.788495 1.107681 6.079767 8.044974 7.085769 2.098802 5.062286 4.178280 4.952615 4.053330 5.219026 6.503194 7.540767 5.430279 5.844565 6.461517 7.867239 2.612713 2.384723 7.643413 8.093728 8.124698 7.834221 8.432226 8.539850 1.785847 0.000000 5.558979 4.548766 6.093282 2.702273 6.926896 6.818283 3.011191 3.184844 4.493792 3.540792 5.368947 3.485152 6.500312 4.400011 6.104412 2.196702 7.479223 5.832404 5.096361 1.106627 7.066979 6.268340 3.866553 2.102187 4.146411 2.684279 5.016469 6.246213 3.675187 4.496765 6.126220 7.182336 3.681413 4.435435 6.325194 7.067728 3.107267 2.578879 7.959948 8.340692 6.565120 6.157281 5.027008 5.751321 0.000000 6.370208 5.966635 7.193482 3.440681 6.807616 8.557555 4.449054 3.194493 5.548265 4.783001 6.647270 4.263335 7.097919 5.942750 7.246001 2.182781 7.875279 7.438401 6.078717 1.107727 7.194058 7.977672 5.081654 2.098537 4.983936 4.146893 6.490365 7.544388 4.065379 5.225454 6.550655 7.921612 5.356501 5.786193 7.656911 8.088766 2.609468 2.385101 8.497452 8.644684 8.070266 7.757451 5.730389 6.652684 1.785282 0.000000 0.2222276 0.1777309 0.1707605 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= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 15687 LenP2D= 48461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.14D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1140.87364622921 -1140.87401342244 -0.000367193231 -1141.06426296960 -0.190249547165 -1141.11679001246 -0.052527042854 -1141.15448732726 -0.037697314798 -1141.15735567081 -0.002868343549 -1141.15744203630 -0.000086365492 -1141.15749127617 -0.000049239870 -1141.15741319597 0.000078080198 -1141.15741357552 -0.000000379549 -1141.15741373929 -0.000000163769 -1141.15741384330 -0.000000104009 -1141.15741385155 -0.000000008255 -1141.15741385411 -0.000000002561 -1141.15741385419 -0.000000000074 -1141.15741385420 -0.000000000013 -1141.15741385 16 1.136850372186e+03 -7.071754982767e+03 2.590690832687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.24165020e-03 -4.32643933e-01 7.27327564e-02 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011307638 -0.000736193 -0.000385503 -0.011346262 -0.000172585 0.000641797 0.000545521 -0.001856214 0.016910499 -0.000833502 -0.007404457 -0.015454852 0.045376134 0.026144537 -0.064867012 -0.044091630 0.047498160 0.052431220 0.006626129 -0.007522974 -0.081895244 -0.006412089 0.020067797 0.079824366 -0.000799385 -0.003002069 -0.006675278 0.000670286 -0.000805357 0.007312359 -0.003486503 -0.003842882 0.003043624 0.003234338 -0.004620525 -0.001505566 -0.004172567 -0.005722445 0.004201942 0.003967319 -0.006960798 -0.002077523 -0.006736108 -0.000387629 0.016640462 0.006659247 -0.005992180 -0.015569312 -0.000128485 -0.008802693 0.020664038 -0.000306583 -0.015074995 -0.016641103 0.000439777 0.017174874 0.013219702 0.000095636 0.011826475 -0.018139128 -0.036309043 -0.024702163 0.056345754 0.035120988 -0.043021368 -0.044884461 -0.003675198 0.010546740 0.068036055 0.003610951 -0.012419994 -0.067705668 -0.001454160 -0.007261169 -0.001597998 0.001382884 -0.006324554 0.003861674 0.002385013 0.001025862 0.001243218 0.002956598 -0.001995017 -0.009218113 -0.002351304 0.000505546 -0.001573217 -0.002955230 0.001251894 0.009354614 0.001984410 0.000278113 0.001692604 0.004313814 0.002645351 0.006314739 -0.001955384 -0.000212031 -0.001766241 -0.004216433 0.000587943 -0.006839971 -0.001788557 0.002451829 -0.000828469 -0.003668092 0.006493461 -0.006003542 0.001872681 0.002444482 0.000023107 0.003941134 0.007975525 0.003554272 -0.000421112 0.008768094 -0.000242528 -0.000202093 0.000715696 -0.005187423 0.000702901 0.008320029 -0.002656572 0.000287509 0.002389051 0.004669698 -0.007678059 -0.002533759 -0.003283967 0.001294762 -0.003940794 -0.004357039 0.007620970 -0.001562577 0.003976528 -0.001408861 -0.002234034 0.005393455 0.081895244 0.019427825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.19483014609 -1141.19484505753 -0.000014911433 -1141.19484379155 0.000001265973 -1141.19484527547 -0.000001483916 -1141.19484534817 -0.000000072703 -1141.19484536190 -0.000000013730 -1141.19484536233 -0.000000000426 -1141.19484536265 -0.000000000321 -1141.19484536267 -0.000000000022 -1141.19484536 9 1.135530247450e+03 -6.909043459784e+03 2.509956973009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775664 -18.775212 -18.770960 -18.770785 -14.027114 -14.026508 -14.011183 -14.011143 -9.972315 -9.971730 -9.964782 -9.964182 -9.960783 -9.960508 -9.957981 -9.957871 -9.955410 -9.954611 -9.948750 -9.948584 -9.948183 -9.948158 -9.945439 -9.945194 -0.955081 -0.946572 -0.939202 -0.934740 -0.852392 -0.849978 -0.834209 -0.834039 -0.752197 -0.738089 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0.222315 0.236896 0.248137 0.256071 0.265256 0.270370 0.281688 0.286687 0.292878 0.301072 0.304480 0.311512 0.312583 0.313526 0.322518 0.325601 0.336073 0.339271 0.342147 0.345511 0.348869 0.356200 0.367534 0.368313 0.370838 0.371750 0.378359 0.390898 0.393046 0.396434 0.409439 0.412630 0.422786 0.424018 0.429352 0.442866 0.446133 0.454824 0.461787 0.474303 0.480173 0.483317 0.494219 0.502184 0.504104 0.519162 0.533116 0.534158 0.563370 0.570157 0.583382 0.589557 0.603231 0.619391 0.622689 0.629297 0.639152 0.649303 0.653661 0.667581 0.670135 0.726509 0.742896 0.755277 0.795652 0.800241 0.804148 0.834280 0.841048 0.858086 0.875963 0.876182 0.882753 0.891086 0.897092 0.900487 0.913328 0.920804 0.933388 0.938060 0.952397 0.954944 0.957922 0.980621 0.981338 1.006873 1.009615 1.045307 1.046973 1.064742 1.076311 1.087587 1.088840 1.095950 1.098354 1.109682 1.110730 1.118260 1.137798 1.146600 1.171792 1.180081 1.214022 1.224846 1.244082 1.259024 1.272628 1.282922 1.304413 1.312912 1.322372 1.329097 1.338286 1.363232 1.391186 1.423240 1.438693 1.518209 1.693900 1.711523 1.802249 1.810396 22.398446 22.407824 22.419694 22.440953 22.482335 22.524389 22.533936 22.537187 22.553140 22.579052 22.615862 22.621920 22.624000 22.626931 22.642838 22.686097 31.493596 31.493713 31.496409 31.507794 41.511735 41.516961 41.549073 41.565693 29.118087 29.118087 29.117314 29.117336 22.047307 22.047323 22.047861 22.047851 15.959749 15.959752 15.949743 15.949758 15.959146 15.959141 15.957630 15.956466 15.956520 15.956517 15.956456 15.956384 15.950234 15.950312 15.957575 15.957597 2.349833 2.445805 2.518055 2.534126 2.207297 2.232888 2.213539 2.219879 1.527443 1.537411 1.564653 1.578940 1.717970 1.627242 1.641152 1.678430 1.634586 1.637688 1.548127 1.496020 1.225787 1.324636 1.261887 1.276899 1.247699 1.372590 1.265318 1.305515 1.159907 1.309818 1.356873 1.266637 1.277182 1.202801 1.301387 1.333557 1.304437 1.467129 1.295069 1.280413 1.507038 1.356090 1.417366 1.296692 1.503601 1.885449 1.896377 1.581706 1.468329 1.478114 1.938401 1.939948 1.541181 1.581036 1.557892 1.529368 1.451826 1.984390 2.036311 2.008288 2.026991 2.292308 2.259050 2.235507 2.291099 1.711615 1.662659 1.754507 1.718730 1.756882 1.756846 1.716101 1.725085 1.945209 1.943352 1.938348 1.537637 1.611945 1.473145 1.729453 1.774943 1.403094 1.384184 1.463307 1.308770 1.474268 1.471922 1.680188 1.478609 1.369871 1.649240 1.349048 1.518081 1.298104 1.539821 1.473940 1.242947 1.485259 1.318665 1.180820 1.334535 1.544187 1.571296 1.197449 1.270322 1.591552 1.445333 1.470977 1.759922 1.662726 1.606861 1.467858 1.615516 1.886505 1.631570 1.418563 1.758985 1.372985 1.584860 1.744042 1.311805 1.502634 1.966172 1.888545 1.503721 2.264365 1.747861 2.141545 1.680227 1.698271 2.107531 2.119773 1.789125 1.844675 1.644550 1.866691 1.908470 2.039843 2.144375 1.833606 1.533961 1.594146 1.605473 1.584916 2.295501 1.549089 1.576828 1.663619 1.553276 1.500693 1.650704 1.854501 1.730981 1.567762 1.671501 1.712206 1.759499 1.854927 1.808955 1.765390 1.768038 1.881156 1.906528 1.950162 1.892785 1.852261 2.178933 2.074817 2.029815 2.020964 2.260989 2.261594 2.067570 2.058152 2.216046 2.441486 2.722815 2.945527 3.320657 3.141312 3.047847 3.378040 3.470102 3.496780 3.422167 3.316962 2.957658 3.000625 2.953581 2.974629 2.913226 3.013313 3.394980 3.033029 2.930126 3.084685 3.064480 3.012468 3.013210 2.937617 2.913868 2.879834 2.988386 2.915894 2.738716 2.718099 2.716927 2.727797 2.713798 2.862416 2.732909 2.721770 2.801538 2.782073 2.787141 2.859961 2.884266 3.050438 3.141733 3.108580 2.887308 2.704123 3.013418 3.091229 3.252366 3.757356 2.931670 3.559392 3.731537 3.750773 3.493453 3.060961 5.159203 5.126102 5.285837 5.354687 57.415464 57.417167 57.413346 57.415663 57.412804 57.395180 57.395477 57.401071 57.401268 57.405180 57.381861 57.381965 57.380886 57.384213 57.395372 57.381361 80.061035 80.061228 80.060350 80.060757 105.847010 105.846422 105.842013 105.844253 1.135530247450D+03 PT21915.200S Sat Mar 3 09:18:58 2018 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.304276 -0.304264 -0.250924 -0.250969 -0.023217 -0.023267 -0.049452 -0.049351 0.010791 0.010839 -0.411063 -0.411009 -0.249654 -0.249711 -0.312083 -0.312131 -0.449632 -0.449583 -0.449016 -0.448923 -0.119639 -0.119613 -0.087941 -0.088100 0.229464 0.229458 0.263985 0.237305 0.263912 0.237300 0.233471 0.227181 0.233492 0.227239 0.251792 0.232071 0.251821 0.232068 0.260485 0.240184 0.260460 0.240171 0.272988 0.247193 0.272963 0.247188 0.00000 -14.02651 -14.01118 -14.01114 -9.97231 -9.97173 -9.96478 -9.96418 -9.96078 -9.96051 -9.95798 -9.95787 -9.95541 -9.95461 -9.94875 -9.94858 -9.94818 -9.94816 -9.94544 -9.94519 -0.95508 -0.94657 -0.93920 -0.93474 -0.85239 -0.84998 -0.83421 -0.83404 -0.75220 -0.73809 -0.73461 -0.72936 -0.70015 -0.66892 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85937 0.94063 0.93065 1.20382 1.15857 1.05236 0.38227 0.37668 0.25179 1.13237 0.85937 0.94053 0.93061 1.19070 1.16613 1.05803 0.37346 0.36224 0.27543 1.13236 0.85943 0.94210 0.90588 1.24585 1.03977 1.13011 0.42249 0.23479 0.35411 1.13236 0.85943 0.94217 0.90579 1.24265 1.12325 1.04982 0.41892 0.31283 0.27897 1.16043 0.82963 0.95158 0.74936 0.95634 0.82605 0.93052 0.19781 0.23021 0.20457 1.16043 0.82963 0.95140 0.74985 0.94791 0.85286 0.91240 0.20015 0.22483 0.20831 1.16038 0.82965 0.94416 0.76953 0.83604 0.83343 1.05582 0.23543 0.23745 0.17049 1.16038 0.82965 0.94413 0.76982 0.83552 0.83805 1.05194 0.23519 0.23433 0.17238 1.17443 0.81385 0.74209 0.58439 0.84529 0.84802 0.86245 0.04984 0.09913 0.00417 1.17443 0.81385 0.74204 0.58557 0.83735 0.81354 0.90505 0.04171 0.06618 0.04506 1.17442 0.81407 0.74564 0.64745 0.91703 0.88237 0.78803 0.10762 0.17168 0.12120 1.17442 0.81407 0.74572 0.64627 0.91760 0.96102 0.70863 0.10913 0.23813 0.05288 1.17442 0.81420 0.74728 0.61481 0.88182 0.92367 0.77724 0.08854 0.12310 0.06780 1.17442 0.81420 0.74731 0.61530 0.87551 0.94296 0.76406 0.08108 0.13473 0.06460 1.17444 0.81420 0.74810 0.61140 0.86856 0.76250 0.94341 0.12816 0.05209 0.18699 1.17444 0.81420 0.74813 0.61098 0.86539 0.75521 0.95391 0.12654 0.04241 0.19765 1.17423 0.81421 0.72869 0.64609 0.86052 0.93914 0.89997 0.07695 0.16353 0.14402 1.17423 0.81421 0.72875 0.64582 0.86179 0.92575 0.91195 0.07572 0.15449 0.15448 1.17424 0.81423 0.72979 0.64161 0.95912 0.91987 0.81822 0.19489 0.12095 0.06568 1.17424 0.81423 0.72991 0.64092 0.95914 0.90917 0.82878 0.19547 0.09460 0.09227 1.17469 0.81385 0.78973 0.33057 0.86700 0.77635 0.84921 0.15157 0.20897 0.15324 1.17469 0.81385 0.78978 0.33073 0.86122 0.79590 0.83530 0.15531 0.19317 0.16404 1.17470 0.81379 0.79480 0.32462 0.76886 0.77473 0.94671 0.20129 0.20643 0.07919 1.17469 0.81379 0.79476 0.32460 0.76869 0.78032 0.94171 0.20145 0.20571 0.07949 0.51111 0.25579 0.51137 0.25670 0.51246 0.24248 0.51079 0.23487 0.51243 0.24568 0.51070 0.23381 0.51236 0.28549 0.51329 0.25711 0.51231 0.28508 0.51325 0.25657 0.51178 0.27700 0.51519 0.25063 0.51177 0.27802 0.51517 0.25027 0.50174 0.23568 0.50291 0.25659 0.50176 0.23576 0.50292 0.25666 0.49837 0.21031 0.50149 0.25481 0.49852 0.21153 0.50145 0.25458 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.288509 -0.288872 -0.266884 -0.266177 -0.036501 -0.037763 -0.072386 -0.071395 -0.023652 -0.024797 -0.369508 -0.367863 -0.212877 -0.214159 -0.289856 -0.288864 -0.447338 -0.447186 -0.438615 -0.438741 -0.115175 -0.113986 -0.085117 -0.085210 0.233104 0.231934 0.245054 0.254342 0.241895 0.255486 0.202143 0.229591 0.202608 0.230180 0.211220 0.234171 0.210210 0.234553 0.262582 0.240503 0.262481 0.240424 0.291324 0.243698 0.289949 0.243977 0.00000 1.39008100e-03 7.07429897e-01 -1.40093902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0035 1.7981 -0.3561 1.8330 -177.4140 -132.8860 -113.7962 0.6065 -3.0721 3.0233 -36.0486 8.4794 27.5692 0.6065 -3.0721 3.0233 3.4439 -15.5389 -2.4044 -27.4946 58.3394 -15.1176 26.2925 -0.7845 5.2880 -73.9169 -5909.5204 -2798.7258 -3057.5417 7.8564 -361.3471 -22.5871 75.2857 -108.6793 -88.3087 -1278.2061 -1107.2452 -844.7235 44.1541 -111.2729 32.3096 0 -1141.1948454 5.072E-9 7.866E-6 -26.8012631,6.3042451,20.497018,0.4508948,-2.2839994,2.247783 C01 [X(C16H22N4O4)] 0.0013901 0.7074299 -0.1400939 @ 0.000005432 -0.000005593 -0.000009092 -0.000015519 0.000000447 0.000007282 0.000005020 0.000016878 0.000010414 0.000001689 -0.000004959 -0.000012393 0.000015488 -0.000002880 -0.000013310 -0.000019080 0.000015233 0.000011437 0.000002834 -0.000000543 -0.000020591 0.000000243 -0.000003900 0.000029373 -0.000006033 -0.000001901 -0.000020395 -0.000001679 0.000002712 0.000020270 -0.000007868 -0.000015016 -0.000008102 0.000013703 -0.000002337 0.000013701 0.000000002 -0.000008254 0.000008240 0.000000399 -0.000000443 -0.000001656 0.000011796 -0.000011684 0.000007260 -0.000012990 -0.000000524 -0.000003391 0.000002788 0.000000013 -0.000001640 -0.000009647 0.000005718 -0.000001306 0.000005170 0.000014297 0.000010639 0.000004532 -0.000000055 -0.000012531 -0.000019162 -0.000013346 0.000005943 0.000013675 -0.000002251 -0.000006736 0.000005537 0.000001889 0.000015775 0.000003047 -0.000004444 -0.000017369 0.000002007 0.000001205 -0.000001230 0.000001639 0.000001720 -0.000002264 0.000002005 0.000007541 -0.000000874 -0.000000824 0.000004577 -0.000002289 -0.000001260 -0.000002071 -0.000004497 -0.000004807 -0.000001805 -0.000001108 0.000002109 0.000000893 -0.000001956 0.000000917 0.000001142 0.000000336 -0.000001463 0.000005552 0.000000575 -0.000004692 0.000003599 -0.000003804 0.000000257 0.000005116 0.000001616 0.000004183 0.000004672 -0.000000486 0.000003053 -0.000003687 -0.000000393 -0.000003227 -0.000002685 0.000000987 -0.000005064 -0.000002972 -0.000002738 -0.000001359 -0.000006585 -0.000004080 -0.000003485 0.000004990 0.000000185 -0.000004815 0.000005074 0.000003473 0.000004651 -0.000003317 0.000000170 0.000006187 -0.000000015 0.000000109 0.000001808 0.000002016 0.000003536 0.000002803 -0.000004017 0.000002910 312.1955999999998 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000266924 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-859.inp" -scrdir="/scratch/" chk=000266924-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 000266924 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000230 0.000062 0.130127 0.025450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472611e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2122.3613656884 284 664 284 89 89 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028168 0.000000 3.227570 4.265885 0.000000 4.265558 3.213132 6.134356 0.000000 3.695402 5.976844 6.507857 5.250859 0.000000 5.945455 3.690383 5.190831 6.501489 9.437992 0.000000 5.249104 4.289934 4.129765 4.645760 7.875620 5.158042 0.000000 4.335668 5.207619 4.611147 4.127600 5.307944 7.763641 3.584612 0.000000 1.474094 2.433031 2.479256 3.798340 4.768790 5.091648 3.789972 3.547602 0.000000 2.432466 1.474144 3.791920 2.480075 5.125355 4.753192 3.550537 3.754436 1.535014 0.000000 2.503262 2.799279 1.484288 5.024393 6.110188 4.147058 3.760958 4.562146 1.542875 2.562189 0.000000 2.797086 2.501755 5.019810 1.484252 4.194134 6.102363 4.590862 3.761887 2.561435 1.542333 3.931312 0.000000 1.464587 4.442648 3.206702 5.480854 3.538821 7.007918 5.985418 4.566827 2.463029 3.745891 3.149490 4.033085 0.000000 4.446300 1.464692 5.464512 3.200734 7.061502 3.537298 4.472615 5.917652 3.743723 2.464580 4.024188 3.161218 5.874821 0.000000 4.533008 5.058257 1.456967 6.735401 7.685909 5.337108 3.609329 4.766729 3.500600 4.544587 2.487904 5.851380 4.547298 6.012362 0.000000 5.069269 4.510905 6.727603 1.456761 5.431816 7.655995 4.803531 3.609326 4.549306 3.490706 5.849531 2.488156 6.048807 4.521401 7.174706 0.000000 2.404590 5.330627 4.715544 6.055758 2.666942 8.136239 7.378224 5.578821 3.751557 4.747198 4.564187 4.619384 1.541604 6.719599 6.075868 6.609531 0.000000 5.329830 2.404237 6.032887 4.708380 8.183627 2.666929 5.454559 7.304811 4.739385 3.750433 4.601702 4.574410 6.709072 1.541802 6.557122 6.050358 7.526671 0.000000 4.909656 5.317462 2.541626 6.251211 7.632550 6.034429 2.664751 3.696391 3.690715 4.476337 3.236350 5.603393 4.998818 6.104486 1.563491 6.401479 6.511645 6.920912 0.000000 5.346742 4.873839 6.247765 2.542571 6.156036 7.565642 3.734169 2.664527 4.491013 3.675687 5.603173 3.240403 6.168554 4.937696 6.404504 1.563450 7.002510 6.447185 5.377614 0.000000 2.902293 5.548414 5.629519 5.475952 1.193065 8.787166 7.552886 5.278141 4.145931 4.789140 5.318542 4.193893 2.502037 6.790303 6.894321 5.848535 1.473985 7.791254 7.039530 6.423694 0.000000 5.530367 2.899459 5.433776 5.623356 8.807770 1.193067 5.136280 7.457073 4.766717 4.136446 4.160108 5.318322 6.755825 2.501383 5.774195 6.866431 7.764699 1.473985 6.320174 6.973306 8.258684 0.000000 4.936314 4.597699 3.253300 5.270889 7.667968 5.404978 1.193814 3.398434 3.514938 3.776325 3.284226 4.905705 5.416554 5.102517 2.554651 5.428267 6.888905 6.013211 1.471099 4.357845 7.220052 5.540729 0.000000 4.636209 4.895630 5.251754 3.251973 5.544884 7.574163 3.416637 1.193737 3.782186 3.486292 4.890309 3.286386 5.182370 5.349600 5.411445 2.554681 6.117609 6.817880 4.339587 1.470943 5.666350 7.135369 3.635564 0.000000 2.105895 3.365300 2.518089 3.959031 4.711069 5.890200 3.470034 2.551139 1.111310 2.144466 2.169042 2.870640 2.588342 4.517605 3.289841 4.353013 3.933087 5.643799 3.097399 4.016894 4.185781 5.638859 3.044554 3.020207 0.000000 3.364105 2.105904 3.941724 2.529420 5.926229 4.696169 2.545769 3.391134 2.143374 1.111116 2.869404 2.170042 4.519496 2.583901 4.337572 3.275140 5.651894 3.926641 3.981501 3.064475 5.662345 4.174603 2.997118 2.979261 2.352913 0.000000 3.405706 2.659040 2.142800 4.978068 6.953402 3.331689 3.091539 4.783037 2.200557 2.629900 1.105764 4.155329 4.211929 3.556226 2.530349 5.822273 5.610596 4.047759 3.120576 5.462247 6.257794 3.432783 2.810671 4.936693 2.736147 2.586151 0.000000 2.561320 2.855489 2.095159 5.524995 6.242153 3.936863 4.763856 5.537591 2.173716 3.071252 1.102835 4.344272 3.210375 4.138104 3.243065 6.516779 4.430007 4.422727 4.245463 6.469273 5.350632 3.952563 4.346602 5.835686 3.033310 3.617834 1.787564 0.000000 2.674102 3.409595 4.977907 2.142557 3.394734 6.940328 4.831844 3.116324 2.635147 2.200096 4.160348 1.106080 3.586567 4.221490 5.831443 2.532663 4.091713 5.621390 5.475168 3.138223 3.488996 6.255003 4.969751 2.834300 2.586865 2.727290 4.568290 4.663888 0.000000 2.834103 2.565621 5.514701 2.093757 3.963213 6.245663 5.554997 4.772497 3.059001 2.172976 4.335964 1.102578 4.123731 3.242927 6.511528 3.249217 4.415619 4.460944 6.464559 4.251994 3.962617 5.365178 5.842885 4.354564 3.606417 3.037916 4.651160 4.483009 1.788304 0.000000 2.124398 4.910933 3.199213 5.486770 3.593760 7.489395 5.641824 3.766115 2.627529 3.926552 3.424444 4.153358 1.109971 6.271701 4.318343 5.799082 2.199050 7.257242 4.484894 5.712862 2.755231 7.276667 4.994752 4.552873 2.260709 4.490737 4.407662 3.798885 3.496189 4.486949 0.000000 2.130657 4.779385 2.753598 6.314053 4.561403 6.788739 6.219311 5.256123 2.870167 4.294670 2.983403 4.871346 1.108203 6.237728 4.142839 6.958369 2.182691 6.873221 4.906074 6.968854 3.450407 6.705080 5.521194 5.943814 3.092529 5.011933 4.088263 2.853905 4.557094 4.951627 1.797729 0.000000 4.907466 2.124267 5.454152 3.205303 7.538832 3.591899 3.648721 5.542913 3.917134 2.625155 4.136196 3.434368 6.264591 1.109902 5.746480 4.291039 7.261619 2.198656 5.625786 4.409908 7.305804 2.754179 4.450495 4.902442 4.480861 2.252224 3.463250 4.493640 4.407956 3.828813 6.490217 6.626461 0.000000 4.794187 2.130239 6.307267 2.745206 6.864263 4.560389 5.178304 6.171473 4.301543 2.877426 4.869930 3.004985 6.253591 1.107980 6.932539 4.119086 6.902499 2.183111 6.918059 4.847783 6.759902 3.450123 5.879308 5.468038 5.019919 3.091476 4.532927 4.971530 4.109319 2.903900 6.650075 6.760605 1.798443 0.000000 5.072708 5.000815 2.124753 6.985490 8.454681 4.542338 3.590312 5.511675 3.957685 4.762822 2.694307 6.205179 5.301894 5.780939 1.109195 7.544133 6.817525 6.114295 2.203525 6.792679 7.660232 5.144911 2.739754 5.986076 3.969655 4.479992 2.342885 3.298432 6.368935 6.825297 5.222898 4.854915 5.469901 6.791480 0.000000 5.194761 6.068033 2.037242 7.729463 8.165273 6.208532 4.579624 5.406081 4.359111 5.541454 3.368472 6.781687 4.920347 7.080237 1.103185 8.107961 6.387010 7.574941 2.168679 7.300324 7.311810 6.734105 3.452163 6.194851 4.072220 5.391864 3.561101 3.959640 6.657505 7.413504 4.631873 4.361243 6.845312 7.996495 1.799287 0.000000 5.009708 5.058555 6.966255 2.124463 4.644772 8.427174 5.543994 3.592405 4.757626 3.943752 6.195115 2.692941 5.814424 5.291608 7.531958 1.109337 6.172152 6.810198 6.779408 2.203168 5.225199 7.641269 5.996281 2.741291 4.475066 3.944041 6.352083 6.825755 2.336595 3.310949 5.511251 6.816364 5.203827 4.856238 8.031670 8.384898 0.000000 6.074906 5.174020 7.726668 2.037226 6.293909 8.147527 5.447261 4.579828 5.548899 4.354522 6.784606 3.368262 7.111913 4.897630 8.114411 1.103214 7.618836 6.363576 7.302638 2.168212 6.798995 7.292165 6.216439 3.452252 5.412302 4.070906 6.655225 7.422088 3.559980 3.962968 6.895727 8.018267 4.616566 4.333551 8.405371 9.077329 1.799329 0.000000 2.605916 5.198892 5.065355 6.280547 3.203400 7.878481 7.827253 6.396154 4.057677 4.918002 4.719060 4.836016 2.169287 6.566932 6.498528 7.032087 1.105640 7.194607 7.102566 7.565573 2.108725 7.469655 7.404860 6.820745 4.505404 5.927299 5.735626 4.336843 4.529093 4.409880 3.100742 2.527697 7.249802 6.728700 7.106615 6.852214 6.666682 7.983960 0.000000 3.373653 6.354768 5.137861 7.077858 3.210861 8.968261 8.101212 6.140977 4.608534 5.738184 5.265413 5.656969 2.180632 7.767623 6.444926 7.530403 1.106316 8.542494 6.923424 7.826224 2.115306 8.687475 7.491425 6.820992 4.652102 6.581379 6.351628 5.130321 5.045047 5.505881 2.571804 2.481725 8.275119 7.990661 7.261684 6.575572 7.032138 8.558275 1.786821 0.000000 5.204767 2.606098 6.273549 5.051453 7.927582 3.203170 6.291881 7.778774 4.916864 4.059532 4.827169 4.729686 6.563341 2.169505 6.996194 6.475365 7.200107 1.105656 7.505301 7.049126 7.499808 2.108581 6.736821 7.353357 5.926200 4.502033 4.491935 4.423886 5.753169 4.365849 7.251940 6.707905 3.100513 2.527507 6.619536 7.958602 7.106196 6.825049 6.722304 8.213167 0.000000 6.356982 3.373623 7.048931 5.135672 9.028809 3.211941 5.997844 8.018480 5.730958 4.608770 5.636803 5.281272 7.760951 2.181008 7.467496 6.419739 8.549537 1.106293 7.729917 6.849170 8.724245 2.115771 6.700315 7.411006 6.573501 4.644911 4.997994 5.511352 6.366042 5.172248 8.274597 7.963304 2.571308 2.483438 6.963774 8.502950 7.258482 6.552766 8.214541 9.584637 1.786958 0.000000 4.585959 5.522522 2.698055 6.076796 6.886245 6.811390 3.183959 2.963053 3.543782 4.462403 3.474760 5.352884 4.476109 6.430601 2.196419 6.080683 5.914981 7.399947 1.106648 5.077718 6.343173 6.967669 2.101601 3.834475 2.695643 4.085236 3.649292 4.490428 5.013400 6.229640 3.770218 4.516231 6.028740 7.126134 3.106814 2.581493 6.291646 7.047611 6.637823 6.256459 7.905166 8.247471 0.000000 6.001744 6.341709 3.439688 7.199426 8.625909 6.680673 3.195071 4.408572 4.798182 5.535598 4.261065 6.648651 6.003186 7.031627 2.183290 7.244473 7.503833 7.788495 1.107680 6.079767 8.044974 7.085770 2.098802 5.062286 4.178279 4.952614 4.053330 5.219025 6.503194 7.540767 5.430279 5.844565 6.461516 7.867239 2.612713 2.384723 7.643413 8.093728 8.124698 7.834221 8.432226 8.539851 1.785847 0.000000 5.558979 4.548765 6.093283 2.702272 6.926896 6.818283 3.011192 3.184845 4.493792 3.540792 5.368948 3.485151 6.500312 4.400011 6.104412 2.196702 7.479222 5.832404 5.096362 1.106628 7.066979 6.268340 3.866554 2.102188 4.146411 2.684279 5.016469 6.246213 3.675187 4.496765 6.126221 7.182336 3.681413 4.435435 6.325195 7.067728 3.107268 2.578879 7.959948 8.340693 6.565120 6.157281 5.027008 5.751321 0.000000 6.370207 5.966635 7.193483 3.440680 6.807615 8.557555 4.449055 3.194493 5.548265 4.783001 6.647270 4.263334 7.097919 5.942750 7.246001 2.182781 7.875278 7.438401 6.078718 1.107727 7.194057 7.977672 5.081655 2.098537 4.983936 4.146893 6.490365 7.544388 4.065379 5.225454 6.550655 7.921611 5.356501 5.786193 7.656911 8.088766 2.609468 2.385101 8.497453 8.644684 8.070266 7.757451 5.730389 6.652684 1.785283 0.000000 C16H22N4O4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:19,20,17,18,23,24,21,22,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:5.2,6.2,7.2,8.2,17.1,18.1,19.1,20.1/rA:46OOOON1N1N1N1CCCCCCCCCCCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s1;s2;s3;s4;s13;s14;s15;s16;s5s17;s6s18;s7s19;s8s20;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2222276 0.1777309 0.1707605 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= 17766 NPrTT= 90670 LenC2= 15687 LenP2D= 48461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.14D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1140.92398034273 -1140.88562709406 0.038353248674 -1141.08889629714 -0.203269203081 -1141.15043016701 -0.061533869869 -1141.19053285077 -0.040102683763 -1141.19450791653 -0.003975065756 -1141.19475621261 -0.000248296081 -1141.19482479124 -0.000068578631 -1141.19482186117 0.000002930067 -1141.19482209643 -0.000000235263 -1141.19482226996 -0.000000173523 -1141.19482242073 -0.000000150769 -1141.19482251705 -0.000000096320 -1141.19482252141 -0.000000004363 -1141.19482252161 -0.000000000199 -1141.19482252167 -0.000000000057 -1141.19482252168 -0.000000000017 -1141.19482252 17 1.135530347271e+03 -6.909043628860e+03 2.509957093379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518627. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 3.01D+02 4.43D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 4.02D+02 3.38D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.46D+00 1.21D-01. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.78D-03 4.09D-03. 85 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.97D-07 6.18D-05. 3 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.84D-11 3.21D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.70D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 642 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.108 5.605 219.123 -0.097 -1.962 172.276 293.851 -1.629 425.449 1.060 -7.906 269.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6002.100S Sat Mar 3 09:44:09 2018 -18.77566 -18.77521 -18.77095 -18.77079 -14.02712 -14.02651 -14.01118 -14.01115 -9.97232 -9.97172 -9.96479 -9.96418 -9.96078 -9.96050 -9.95798 -9.95787 -9.95542 -9.95460 -9.94875 -9.94858 -9.94818 -9.94817 -9.94543 -9.94518 -0.95508 -0.94657 -0.93920 -0.93474 -0.85239 -0.84998 -0.83421 -0.83404 -0.75220 -0.73809 -0.73461 -0.72936 -0.70014 -0.66892 -0.62822 -0.60227 -0.58826 -0.58748 -0.55820 -0.52798 -0.48866 -0.48358 -0.48291 -0.47394 -0.46712 -0.46527 -0.45775 -0.44347 -0.43720 -0.43240 -0.42462 -0.41207 -0.41140 -0.40203 -0.39750 -0.39619 -0.39190 -0.38791 -0.37740 -0.37573 -0.36120 -0.35378 -0.34846 -0.34687 -0.33167 -0.31967 -0.31764 -0.31095 -0.31013 -0.30785 -0.29945 -0.29936 -0.29711 -0.29193 -0.29013 -0.28851 -0.28750 -0.27806 -0.27770 -0.27228 -0.27035 -0.22893 -0.22745 -0.21305 -0.20524 -0.03306 -0.03023 -0.02719 -0.02072 -0.01232 -0.01173 -0.00590 -0.00562 0.03007 0.03303 0.04616 0.05393 0.06254 0.06867 0.07241 0.08122 0.09125 0.09215 0.10174 0.10316 0.10667 0.11278 0.11405 0.11643 0.12267 0.12783 0.12901 0.13748 0.14377 0.15061 0.15127 0.15500 0.15690 0.15829 0.16141 0.16767 0.17322 0.17607 0.18176 0.18386 0.18486 0.18939 0.19370 0.19589 0.19834 0.20406 0.21631 0.21725 0.21757 0.22233 0.23691 0.24815 0.25608 0.26526 0.27038 0.28169 0.28669 0.29288 0.30108 0.30449 0.31151 0.31258 0.31353 0.32252 0.32558 0.33607 0.33928 0.34216 0.34552 0.34888 0.35620 0.36753 0.36830 0.37085 0.37175 0.37836 0.39090 0.39304 0.39642 0.40946 0.41264 0.42278 0.42402 0.42935 0.44287 0.44613 0.45483 0.46179 0.47430 0.48018 0.48332 0.49423 0.50218 0.50412 0.51917 0.53312 0.53415 0.56338 0.57018 0.58338 0.58957 0.60323 0.61939 0.62269 0.62931 0.63916 0.64931 0.65368 0.66758 0.67014 0.72652 0.74290 0.75528 0.79566 0.80025 0.80415 0.83428 0.84105 0.85809 0.87596 0.87619 0.88275 0.89109 0.89710 0.90049 0.91333 0.92081 0.93339 0.93806 0.95241 0.95493 0.95793 0.98063 0.98133 1.00688 1.00962 1.04531 1.04698 1.06475 1.07631 1.08760 1.08885 1.09596 1.09836 1.10970 1.11073 1.11826 1.13780 1.14661 1.17179 1.18007 1.21402 1.22485 1.24409 1.25904 1.27263 1.28293 1.30442 1.31291 1.32238 1.32909 1.33829 1.36323 1.39118 1.42324 1.43870 1.51822 1.69391 1.71154 1.80225 1.81039 22.39845 22.40782 22.41970 22.44095 22.48234 22.52439 22.53394 22.53719 22.55315 22.57906 22.61586 22.62192 22.62400 22.62693 22.64284 22.68610 31.49359 31.49371 31.49641 31.50779 41.51174 41.51697 41.54908 41.56569 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.288513 -0.288886 -0.266983 -0.266211 -0.036507 -0.037708 -0.072375 -0.071403 -0.023523 -0.024892 -0.369324 -0.367707 -0.212989 -0.214145 -0.289628 -0.288888 -0.447320 -0.447038 -0.438718 -0.438963 -0.115146 -0.114086 -0.085107 -0.085148 0.233065 0.231956 0.244998 0.254315 0.241868 0.255446 0.202187 0.229605 0.202579 0.230111 0.211153 0.234122 0.210235 0.234572 0.262578 0.240499 0.262452 0.240396 0.291332 0.243691 0.290016 0.244033 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 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.288513 -0.288886 -0.266983 -0.266211 -0.036507 -0.037708 -0.072375 -0.071403 0.209541 0.207064 0.129989 0.129606 0.218803 0.218546 0.155647 0.155919 0.055756 0.055810 0.096305 0.095087 -0.115146 -0.114086 -0.085107 -0.085148 0.00000 -3.70897457e-02 4.86666885e-02 7.18613300e-01 1.89107994e+02 5.60453076e+00 2.19123053e+02 -9.68434287e-02 -1.96151694e+00 1.72275989e+02 -7.2943 -5.8058 -0.0008 -0.0007 -0.0007 3.5880 10.2790 13.3557 22.0644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1550 13.1671 21.9479 29.3138 31.9379 38.3962 47.9124 50.8828 62.6463 71.9372 84.8684 87.4682 98.5221 102.1511 112.5673 129.8645 166.0624 182.3708 190.0396 192.2193 202.9765 228.5668 273.3254 285.4889 288.4145 290.0237 313.3397 315.7473 367.4787 370.7458 370.9323 371.9851 385.4200 394.8732 413.2790 415.7342 474.8592 487.0547 554.2944 555.2443 572.0505 578.8418 674.3834 761.5656 765.1559 777.8602 820.9076 824.9296 828.3043 835.8442 867.6930 906.0914 909.3330 910.4256 912.6737 931.6963 996.3239 1001.9168 1003.1316 1005.9645 1015.8109 1033.9515 1036.4394 1039.9346 1052.2417 1059.2551 1060.0834 1063.8849 1071.2284 1084.0401 1085.9043 1147.4962 1193.0615 1195.2756 1197.5711 1201.7661 1232.5702 1233.8557 1236.6008 1245.4906 1259.9247 1263.8673 1273.0878 1297.4108 1310.7658 1312.3369 1321.7040 1323.3838 1331.2502 1335.9891 1360.2914 1363.0584 1371.5513 1371.9918 1388.5687 1391.6805 1430.3062 1430.6415 1433.4285 1434.0287 1438.2094 1441.7255 1460.5784 1461.4522 1482.3583 1483.0033 2190.0188 2191.0048 2202.3710 2202.4755 2961.9086 2962.3354 2964.0140 2971.8346 2978.2842 2979.6349 2995.4632 2995.8630 3006.8648 3007.2312 3007.5688 3010.2235 3025.2492 3026.7920 3057.5358 3058.0588 3069.6082 3069.8939 3076.9469 3078.1749 3089.0732 3090.8724 7.7223 7.2868 4.9158 7.3850 7.4511 4.8172 6.3343 4.2457 3.8565 7.1996 7.3405 5.8614 5.8076 5.8948 6.4740 5.1826 3.6563 3.6461 3.6115 3.5579 2.7967 3.2465 4.6848 3.6528 4.4036 4.0782 2.9858 3.5557 4.0680 2.9916 2.8815 2.7571 3.7597 5.3556 3.9544 3.6866 2.5622 2.9548 3.1273 3.0861 3.5862 3.3915 4.4146 3.2679 3.2323 2.8938 2.7091 2.8756 3.1332 3.0030 2.5478 3.0799 2.9607 2.9828 2.6330 1.9635 3.4265 3.0957 3.1804 2.9032 2.5273 2.6555 2.4504 2.7899 3.5124 3.2333 2.7990 2.7253 2.5132 3.1541 3.1991 2.1984 1.0997 1.1011 1.1033 1.1718 1.1742 1.1831 1.1894 1.2035 1.1636 1.1773 1.2021 1.3933 1.2729 1.2838 1.3576 1.3653 1.2103 1.2086 1.2103 1.3088 1.2352 1.2677 1.3205 1.3589 1.0874 1.0880 1.0903 1.0906 1.0782 1.0766 1.0837 1.0846 1.0781 1.0780 12.4094 12.4080 12.4310 12.4317 1.0573 1.0584 1.0813 1.0834 1.0649 1.0648 1.0594 1.0594 1.0614 1.0659 1.0648 1.0605 1.0995 1.1006 1.0998 1.0997 1.1010 1.1010 1.1006 1.1007 1.1051 1.1040 0.0002 0.0007 0.0014 0.0037 0.0045 0.0042 0.0086 0.0065 0.0089 0.0220 0.0312 0.0264 0.0332 0.0362 0.0483 0.0515 0.0594 0.0714 0.0768 0.0775 0.0679 0.0999 0.2062 0.1754 0.2158 0.2021 0.1727 0.2089 0.3237 0.2423 0.2336 0.2248 0.3291 0.4920 0.3979 0.3754 0.3404 0.4130 0.5661 0.5606 0.6914 0.6695 1.1829 1.1167 1.1150 1.0316 1.0756 1.1530 1.2665 1.2361 1.1302 1.4898 1.4424 1.4567 1.2922 1.0042 2.0040 1.8309 1.8856 1.7310 1.5365 1.6726 1.5509 1.7776 2.2913 2.1375 1.8533 1.8174 1.6992 2.1838 2.2226 1.7055 0.9222 0.9268 0.9322 0.9971 1.0511 1.0612 1.0716 1.1000 1.0883 1.1080 1.1479 1.3818 1.2885 1.3027 1.3973 1.4088 1.2637 1.2709 1.3194 1.4327 1.3690 1.4060 1.5001 1.5507 1.3107 1.3120 1.3199 1.3214 1.3140 1.3184 1.3621 1.3649 1.3957 1.3968 35.0668 35.0946 35.5253 35.5307 5.4648 5.4723 5.5968 5.6376 5.5653 5.5701 5.6006 5.6023 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36.7725 36.7295 7.3287 4.0227 6.1891 5.6221 25.3244 23.8464 14.5613 19.4698 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.05 0.02 -0.06 -0.04 -0.04 -0.05 -0.04 -0.02 -0.02 -0.03 -0.02 -0.17 0.17 0.23 -0.15 0.13 -0.10 0.16 -0.04 0.10 0.17 -0.04 -0.11 -0.08 -0.02 0.00 -0.07 -0.02 -0.03 -0.08 -0.02 0.02 -0.06 -0.03 -0.05 -0.02 0.01 0.09 -0.01 0.01 -0.11 0.02 -0.04 0.02 0.06 -0.04 -0.07 0.03 0.07 0.16 0.00 0.04 -0.13 0.11 -0.06 0.02 0.14 -0.04 -0.04 -0.07 0.12 0.20 -0.08 0.09 -0.11 0.14 -0.05 0.07 0.16 -0.04 -0.08 -0.08 0.00 0.01 -0.07 0.01 -0.04 -0.07 -0.03 0.06 -0.11 0.00 0.02 -0.05 -0.05 -0.09 -0.09 -0.02 -0.06 -0.08 0.04 0.11 0.06 -0.02 0.07 -0.03 0.07 -0.12 0.05 -0.02 -0.12 0.01 -0.02 0.09 0.02 -0.05 -0.01 0.05 -0.03 -0.14 0.06 -0.04 -0.05 0.10 0.03 0.14 0.09 0.12 0.22 0.03 -0.02 -0.11 0.05 0.07 -0.18 0.12 -0.09 -0.05 0.15 -0.07 0.03 0.14 -0.05 0.03 0.20 -0.04 -0.06 0.01 -0.02 -0.07 -0.01 0.02 -0.01 -0.02 0.00 -0.06 0.08 -0.01 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