Gaussian 09 GINC-KIMIK2035 CBGUSER 000215552 EM64L-G09RevD.01 23-Nov-2017 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 285.1714609999998 0 1 AuxInfo=1/0/N:18,19,11,12,13,14,16,17,15,8,9,10,7,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(16,17)/CRV:12.3,14.1,15.1,18.4/rA:45SP4O1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000215552.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 000215552 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 32 31 16 16 16 16 14 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 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 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 (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 1 1 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 15 4 5 6 10 16 17 8 9 10 11 12 20 13 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.0923 1.8242 1.6469 1.6352 1.4797 1.2234 1.4559 1.4534 1.4998 1.5066 1.394 1.5314 1.5337 1.1332 1.5325 1.5325 1.1234 1.5186 1.0934 1.1052 1.0976 1.0954 1.0958 1.0964 1.1035 1.0935 1.0936 1.1029 1.0939 1.0937 1.1108 1.1142 1.5156 1.107 1.1105 1.515 1.1119 1.1061 1.1011 1.1083 1.0964 1.1024 1.0992 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 A81 2 1 1 1 4 4 5 2 2 8 8 9 7 7 7 11 11 12 7 7 7 13 13 14 3 3 7 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 10 10 34 4 4 4 18 18 36 5 5 5 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 2 2 2 2 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 15 4 5 6 5 6 6 16 17 9 10 10 11 12 20 12 20 20 13 14 21 14 21 21 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 100.2956 100.9735 106.2074 113.6644 103.0019 119.0666 112.4296 117.1069 120.7218 117.1827 123.6319 119.1518 110.5989 110.1279 108.4493 111.7727 107.4241 108.3467 110.2772 110.4062 107.0559 111.4812 108.773 108.7172 121.7476 119.3372 118.9111 113.1479 110.624 110.2022 108.0784 108.071 106.4546 112.4823 111.5381 110.5502 107.1235 107.2612 107.6445 110.8135 111.8432 111.2042 107.2011 107.2703 108.3053 110.9016 111.8402 111.2175 107.2345 107.2371 108.2021 104.3873 107.8647 114.0179 109.6209 114.0783 106.7164 111.6376 110.0195 100.1357 112.7841 112.018 109.5404 111.8197 99.744 110.4994 111.9084 113.0049 109.085 111.6902 112.6469 111.2789 106.9871 106.9358 106.9749 112.7217 111.3012 111.247 106.3948 107.2443 107.6407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 15 15 15 2 2 2 1 5 6 1 4 6 2 2 2 2 2 2 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 3 3 3 7 7 7 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 15 15 15 4 4 4 5 5 5 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 5 6 10 34 35 16 16 16 17 17 17 18 36 37 19 38 39 11 12 20 11 12 20 13 14 21 13 14 21 3 15 3 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -146.3307 106.5106 -17.6279 113.3334 -130.1211 -11.7959 109.3149 -141.0173 -15.8228 53.5422 -52.1557 178.4445 -74.6799 51.3314 166.5936 73.4535 -168.086 -53.3531 -57.9428 66.0981 -175.4987 124.1887 -111.7705 6.6327 119.8787 -116.4811 1.7006 -62.1533 61.4869 179.6686 178.4598 -0.8 0.6308 -178.6289 68.4434 -52.9893 -170.4397 -54.6484 -176.0812 66.4685 -173.373 65.1942 -52.2561 -65.7287 54.663 174.3966 57.63 178.0217 -62.2447 175.8051 -63.8032 55.9304 63.1683 -56.384 -177.6129 -59.8462 -179.3984 59.3727 -179.7133 60.7344 -60.4944 -64.0394 55.6129 176.7167 58.9013 178.5537 -60.3425 178.8014 -61.5462 59.5576 66.7506 -48.5695 -168.1584 -113.9715 130.7084 11.1195 -35.4957 84.9444 -154.9245 -159.9733 -39.5332 80.5979 75.8894 -163.6706 -43.5394 -72.7545 46.699 166.7382 176.2979 -64.2486 55.7907 52.6821 172.1356 -67.8252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 270 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 45 45 45 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= 15225 NPrTT= 73628 LenC2= 13576 LenP2D= 41096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00251 0.00311 0.00333 0.00340 0.00347 0.00411 0.00457 0.00585 0.00626 0.00947 0.01065 0.01309 0.01490 0.02219 0.02454 0.03072 0.03862 0.04183 0.04511 0.04927 0.05092 0.05241 0.05295 0.05424 0.05441 0.05551 0.05563 0.05576 0.05657 0.05674 0.05694 0.05705 0.05719 0.05725 0.05752 0.05825 0.05857 0.06003 0.06173 0.07062 0.07735 0.11302 0.11520 0.11690 0.12045 0.13418 0.13881 0.13902 0.14191 0.14650 0.15373 0.15586 0.15874 0.15923 0.15974 0.15998 0.16002 0.16006 0.16009 0.16009 0.16011 0.16019 0.16032 0.16037 0.16057 0.16114 0.16192 0.16350 0.16876 0.18117 0.18504 0.18833 0.19105 0.20100 0.21314 0.21466 0.22207 0.23012 0.24054 0.24869 0.25465 0.25739 0.26021 0.28909 0.29129 0.29263 0.29562 0.29798 0.30442 0.30740 0.30875 0.31066 0.31279 0.31429 0.32313 0.32425 0.32474 0.32599 0.32710 0.32759 0.32960 0.33029 0.33117 0.33401 0.33482 0.33546 0.33573 0.33770 0.33972 0.34081 0.34095 0.34117 0.34203 0.34218 0.34361 0.34384 0.34426 0.34445 0.34610 0.37765 0.39088 0.40021 0.42543 0.45199 0.50332 0.68483 0.73677 0.92529 RFO step: Lambda=-1.08212341D-07. 1 2 3 0.00178425 0.00000175 0.00000000 0.00000098 0.00000011 0.00000011 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 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 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 D88 D89 D90 D91 D92 D93 D94 4.37494 3.63231 3.27272 3.24055 3.00922 2.41405 2.83300 2.82879 2.82985 2.84472 2.61518 2.92482 2.92484 2.08018 2.92319 2.92373 2.08962 2.90496 2.08823 2.08698 2.08882 2.08933 2.08685 2.08736 2.08125 2.08792 2.08967 2.08085 2.08796 2.08973 2.07542 2.08417 2.88891 2.09115 2.08423 2.88936 2.08357 2.09398 2.08490 2.08562 2.09088 2.08358 2.08468 2.09130 1.70203 1.80041 1.89724 1.96682 1.77137 2.04370 1.96636 2.08459 2.12753 2.04559 2.16383 2.07359 1.94714 1.94582 1.88418 1.95391 1.86072 1.86678 1.95184 1.95554 1.83159 1.96217 1.87800 1.87648 2.14522 2.05028 2.08763 1.95926 1.92975 1.90682 1.89329 1.87755 1.89547 1.95634 1.93486 1.91085 1.89119 1.88361 1.88491 1.92946 1.93604 1.91200 1.89869 1.89722 1.88956 1.92898 1.93556 1.91147 1.89955 1.89839 1.88905 1.93692 1.85194 1.87808 1.86231 2.00100 1.92838 1.92667 1.90890 1.81095 1.96101 1.95243 1.89762 1.94935 1.79155 1.90327 1.95267 1.95853 1.90066 1.93159 1.94053 1.91437 1.89402 1.88861 1.89352 1.93995 1.93083 1.90759 1.89469 1.90000 1.88985 -2.82649 1.58630 -0.60628 2.35330 -1.91338 0.15109 1.50751 -2.81122 -0.66320 0.77456 -1.11568 2.96741 -1.80538 0.36084 2.38330 1.53436 -2.65411 -0.64028 -1.07293 1.12585 -3.11183 2.08894 -1.99545 0.05005 2.04346 -2.01844 0.01253 -1.11733 1.10395 3.13492 3.12237 -0.00800 0.00137 -3.12900 1.14771 -0.96914 -3.05426 -1.04662 3.11971 1.03460 -3.08240 1.08394 -1.00118 -1.14600 0.96976 3.04754 1.04905 -3.11838 -1.04059 3.08117 -1.08626 0.99152 1.14485 -0.96297 -3.04797 -1.07286 3.10251 1.01751 -3.13574 1.03963 -1.04537 -1.14801 0.96025 3.04399 1.06772 -3.10720 -1.02347 3.13149 -1.04343 1.04031 1.72911 -0.28096 -2.42190 -1.42310 2.85001 0.70907 -0.99245 1.11390 -3.07501 -3.12836 -1.02202 1.07226 1.01465 3.12099 -1.06791 -1.12211 0.98418 3.06352 -3.11938 -1.01309 1.06625 1.02132 3.12761 -1.07624 0.00002 -0.00005 -0.00004 0.00008 -0.00008 0.00000 0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00000 -0.00005 -0.00003 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00004 -0.00025 -0.00041 -0.00027 -0.00043 -0.00004 -0.00009 -0.00014 0.00011 0.00006 0.00001 0.00010 0.00005 0.00000 0.00027 0.00031 0.00029 0.00007 0.00011 0.00008 0.00017 0.00021 0.00018 0.00006 0.00004 0.00005 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00011 -0.00010 -0.00012 -0.00008 -0.00006 -0.00008 -0.00012 -0.00010 -0.00012 -0.00049 -0.00054 -0.00043 -0.00033 -0.00039 -0.00028 -0.00041 -0.00042 -0.00046 -0.00040 -0.00040 -0.00044 -0.00034 -0.00035 -0.00039 0.00013 0.00019 0.00016 0.00007 0.00014 0.00011 0.00006 0.00013 0.00010 0.00012 -0.00020 -0.00003 0.00020 -0.00020 0.00003 0.00016 0.00017 0.00009 -0.00005 0.00001 -0.00008 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00000 -0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00046 0.00007 -0.00043 -0.00038 0.00001 0.00029 0.00007 -0.00023 -0.00001 -0.00003 0.00004 -0.00012 -0.00001 -0.00005 0.00005 0.00015 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00007 0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00001 0.00009 -0.00003 -0.00003 0.00001 0.00006 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00028 0.00006 -0.00006 -0.00008 -0.00016 -0.00002 0.00007 -0.00006 -0.00011 0.00012 0.00002 -0.00007 -0.00008 -0.00004 0.00001 0.00008 0.00007 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00004 -0.00002 0.00004 -0.00003 0.00000 0.00131 0.00151 0.00138 0.00001 0.00009 0.00006 -0.00197 -0.00187 -0.00178 0.00053 0.00015 0.00023 -0.00013 0.00004 -0.00012 0.00061 0.00064 0.00057 -0.00017 -0.00021 -0.00025 0.00022 0.00018 0.00014 0.00046 0.00047 0.00053 0.00010 0.00011 0.00017 -0.00060 -0.00065 -0.00021 -0.00026 -0.00049 -0.00042 -0.00050 -0.00041 -0.00035 -0.00042 -0.00052 -0.00046 -0.00053 -0.00016 -0.00011 -0.00016 -0.00029 -0.00024 -0.00029 -0.00009 -0.00004 -0.00010 0.00005 0.00005 0.00005 0.00003 0.00003 0.00002 0.00004 0.00004 0.00003 0.00013 0.00015 0.00016 0.00014 0.00016 0.00017 0.00008 0.00009 0.00011 0.00044 0.00027 0.00046 0.00049 0.00032 0.00051 -0.00075 -0.00073 -0.00078 -0.00081 -0.00079 -0.00084 -0.00084 -0.00081 -0.00086 0.00032 0.00037 0.00039 0.00037 0.00042 0.00043 0.00032 0.00038 0.00039 4.37506 3.63211 3.27268 3.24075 3.00903 2.41409 2.83316 2.82896 2.82994 2.84467 2.61519 2.92475 2.92482 2.08018 2.92319 2.92376 2.08964 2.90495 2.08823 2.08698 2.08882 2.08934 2.08684 2.08737 2.08125 2.08792 2.08967 2.08086 2.08796 2.08973 2.07542 2.08420 2.88885 2.09117 2.08423 2.88929 2.08359 2.09397 2.08489 2.08563 2.09090 2.08358 2.08467 2.09131 1.70208 1.80087 1.89731 1.96639 1.77099 2.04371 1.96665 2.08466 2.12731 2.04558 2.16380 2.07363 1.94702 1.94580 1.88413 1.95395 1.86086 1.86677 1.95184 1.95557 1.83161 1.96217 1.87793 1.87651 2.14518 2.05027 2.08768 1.95922 1.92976 1.90691 1.89326 1.87752 1.89548 1.95640 1.93485 1.91084 1.89121 1.88359 1.88488 1.92949 1.93602 1.91197 1.89869 1.89721 1.88959 1.92899 1.93557 1.91148 1.89956 1.89835 1.88905 1.93719 1.85200 1.87802 1.86223 2.00085 1.92836 1.92673 1.90884 1.81084 1.96114 1.95245 1.89756 1.94927 1.79151 1.90328 1.95274 1.95859 1.90061 1.93162 1.94051 1.91438 1.89403 1.88861 1.89348 1.93992 1.93086 1.90757 1.89473 1.89997 1.88985 -2.82518 1.58781 -0.60490 2.35330 -1.91329 0.15116 1.50554 -2.81309 -0.66498 0.77509 -1.11553 2.96764 -1.80551 0.36088 2.38318 1.53496 -2.65347 -0.63971 -1.07310 1.12565 -3.11207 2.08916 -1.99527 0.05019 2.04393 -2.01797 0.01306 -1.11723 1.10406 3.13509 3.12177 -0.00865 0.00116 -3.12926 1.14722 -0.96957 -3.05476 -1.04703 3.11936 1.03417 -3.08292 1.08348 -1.00171 -1.14616 0.96965 3.04737 1.04876 -3.11862 -1.04089 3.08108 -1.08630 0.99143 1.14490 -0.96292 -3.04792 -1.07283 3.10254 1.01754 -3.13570 1.03966 -1.04534 -1.14788 0.96041 3.04415 1.06786 -3.10704 -1.02329 3.13157 -1.04333 1.04042 1.72955 -0.28069 -2.42144 -1.42261 2.85033 0.70958 -0.99320 1.11317 -3.07579 -3.12917 -1.02281 1.07142 1.01381 3.12018 -1.06877 -1.12179 0.98455 3.06390 -3.11902 -1.01267 1.06668 1.02164 3.12799 -1.07585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.006479 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.954557e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 15 4 5 6 10 16 17 8 9 10 11 12 20 13 14 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 18 36 37 19 38 39 40 41 42 43 44 45 2.3151 1.9221 1.7318 1.7148 1.5924 1.2775 1.4992 1.4969 1.4975 1.5054 1.3839 1.5477 1.5478 1.1008 1.5469 1.5472 1.1058 1.5372 1.105 1.1044 1.1054 1.1056 1.1043 1.1046 1.1014 1.1049 1.1058 1.1011 1.1049 1.1058 1.0983 1.1029 1.5287 1.1066 1.1029 1.529 1.1026 1.1081 1.1033 1.1037 1.1064 1.1026 1.1032 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 1 1 1 4 4 5 2 2 8 8 9 7 7 7 11 11 12 7 7 7 13 13 14 3 3 7 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 1 10 10 34 4 4 4 18 18 36 5 5 5 19 19 38 16 16 16 40 40 41 17 17 17 43 43 44 1 2 2 2 2 2 2 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 15 4 5 6 5 6 6 16 17 9 10 10 11 12 20 12 20 20 13 14 21 14 21 21 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 10 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 97.5193 103.1559 108.7037 112.6903 101.492 117.0954 112.6639 119.4384 121.8986 117.2037 123.9784 118.808 111.5629 111.4872 107.9555 111.9506 106.6113 106.9583 111.8323 112.0443 104.9424 112.4243 107.6013 107.5141 122.9119 117.4725 119.6126 112.2574 110.5664 109.2527 108.4776 107.5757 108.6022 112.0898 110.8593 109.4838 108.3575 107.9231 107.9973 110.5499 110.9269 109.5495 108.7869 108.7027 108.2638 110.5224 110.8996 109.5193 108.8363 108.7696 108.2348 110.9772 106.1086 107.6059 106.7023 114.649 110.4881 110.3898 109.3718 103.7598 112.3579 111.8661 108.7259 111.6894 102.6482 109.0492 111.8796 112.2154 108.8997 110.6717 111.184 109.6855 108.5195 108.2097 108.4906 111.1511 110.6282 109.2966 108.5577 108.8618 108.2804 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 2 2 2 1 5 6 1 4 6 2 2 2 2 2 2 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 7 7 7 12 12 12 20 20 20 7 7 7 11 11 11 20 20 20 7 7 7 14 14 14 21 21 21 7 7 7 13 13 13 21 21 21 3 3 3 7 7 7 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 15 15 15 4 4 4 5 5 5 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 5 6 10 34 35 16 16 16 17 17 17 18 36 37 19 38 39 11 12 20 11 12 20 13 14 21 13 14 21 3 15 3 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 34 35 1 34 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -161.9458 90.8883 -34.7374 134.8339 -109.6284 8.6571 86.3739 -161.0709 -37.9984 44.379 -63.9236 170.0201 -103.4406 20.6747 136.5531 87.9121 -152.0693 -36.6851 -61.4746 64.5066 -178.2947 119.6877 -114.3311 2.8676 117.0819 -115.6481 0.7179 -64.0181 63.252 179.6179 178.8986 -0.4583 0.0784 -179.2786 65.7588 -55.5279 -174.9962 -59.967 178.7463 59.278 -176.6083 62.1051 -57.3632 -65.661 55.5629 174.6111 60.1063 -178.6698 -59.6217 176.5379 -62.2382 56.81 65.5949 -55.1742 -174.6356 -61.4703 177.7607 58.2993 -179.6647 59.5663 -59.8951 -65.7762 55.0185 174.4078 61.1757 -178.0296 -58.6404 179.4214 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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|-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 0 285.1714609999998 AuxInfo=1/0/N:18,19,11,12,13,14,16,17,15,8,9,10,7,3,6,4,5,2,1/E:(1,2)(3,4,5,6)(7,8)(10,11)(16,17)/CRV:12.3,14.1,15.1,18.4/rA:45SP4O1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.092282 0.000000 3.063259 4.736547 0.000000 2.898563 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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|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 0.74108 1.22729 0.97820 1.00744 1.08020 0.85892 1.79559 1.80537 1.79586 0.21104 0.20949 0.21047 0.66765 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-127.7330 -143.8475 2.6121 -6.8165 10.2922 12.4353 1.8396 -14.2749 2.6121 -6.8165 10.2922 20.3026 -8.8865 119.7119 -8.8130 -6.9984 22.4378 9.9917 -8.5892 22.4294 14.2029 -5639.7219 -1368.9527 -1599.6629 151.9241 -311.2887 286.6405 5.0302 -284.5835 2.2763 -1202.3540 -1260.4321 -465.2781 23.1250 -75.7258 111.2863 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 0 285.1714609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,3,1;18,19,16,17,6,4,5,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(6,7)/CRV:8.3,10.1,11.1;5.1/rA:45S1PO1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315118 0.000000 3.615180 5.478976 0.000000 3.191263 1.731846 6.661614 0.000000 3.293411 1.714825 6.344306 2.668946 0.000000 3.277160 1.592413 5.600856 2.836774 2.753330 0.000000 3.535034 4.737692 2.338424 5.781439 6.065805 4.381943 0.000000 3.663050 4.122863 3.721819 5.056675 5.620069 3.423957 1.497490 0.000000 4.851732 6.197731 2.814229 7.110429 7.558417 5.815271 1.505362 2.563140 0.000000 2.858900 4.435842 1.277463 5.649669 5.481401 4.402674 1.383896 2.544418 2.487777 0.000000 4.102881 4.512330 4.683799 4.916311 6.186384 4.010135 2.518262 1.547750 3.100183 3.617927 0.000000 5.029113 5.099579 4.642216 6.138589 6.465189 3.985663 2.517139 1.547760 3.127889 3.578608 2.565547 0.000000 5.028272 6.739536 3.028338 7.417058 8.103026 6.676742 2.528036 3.636417 1.546887 3.091198 3.701254 4.522741 0.000000 5.856255 7.184758 3.019892 8.310096 8.368597 6.688390 2.531434 3.627701 1.547172 3.088728 4.481264 3.694808 2.571481 0.000000 1.922136 3.196721 2.409745 4.620872 4.009790 3.362543 2.526001 2.981935 3.909221 1.537238 4.082374 4.013857 4.520297 4.510790 0.000000 3.922747 2.792647 7.059910 1.499159 4.071485 3.316419 5.774133 4.848997 6.930922 5.978409 4.285963 5.885923 7.195942 8.266766 5.265840 0.000000 3.604310 2.809680 6.718654 3.275157 1.496932 4.145319 6.855076 6.643861 8.295171 6.071784 7.135748 7.656035 8.618205 9.112653 4.622376 4.770987 0.000000 3.931679 3.693823 6.852146 2.486263 5.027251 4.405305 5.692640 5.014889 6.646006 5.918723 4.164661 6.265540 6.589159 8.097043 5.480146 1.528744 5.435598 0.000000 4.586675 3.577321 7.973558 3.274161 2.504069 4.958826 7.947454 7.603743 9.360198 7.287231 7.841416 8.662583 9.579364 10.317569 5.913992 4.677375 1.528986 5.321220 0.000000 2.975201 3.075863 3.888816 4.164650 4.541291 2.362992 2.114364 1.100781 3.473841 2.612777 2.140413 2.145032 4.433990 4.447543 2.428885 4.173953 5.626301 4.576390 6.597823 0.000000 5.420188 6.471842 3.876993 7.259874 7.951450 5.911397 2.085016 2.489097 1.105781 3.352840 2.692674 2.755909 2.156409 2.155508 4.610528 6.873083 8.808846 6.616512 9.789141 3.562233 0.000000 5.032117 5.612428 5.020144 5.969821 7.280473 5.076942 2.854740 2.216370 2.864304 4.124133 1.105046 2.848421 3.369123 4.227193 4.886753 5.236755 8.203265 4.950772 8.909584 3.084701 2.151689 0.000000 3.514847 4.225200 4.530192 4.414135 5.897975 4.128723 2.749391 2.194569 3.397762 3.555349 1.104385 3.524141 3.580713 4.892840 3.936079 3.804450 6.660465 3.376763 7.277538 2.495110 3.243701 1.792864 0.000000 4.569075 4.424722 5.645670 4.647132 6.109970 3.740369 3.462432 2.178433 4.128222 4.495380 1.105356 2.796995 4.797687 5.419769 4.690735 3.819747 7.177062 3.946464 7.753790 2.444072 3.609134 1.783429 1.794519 0.000000 5.844469 6.116062 4.976080 7.055877 7.529624 5.057235 2.850427 2.214731 2.891597 4.085025 2.847220 1.105628 4.288520 3.333197 4.824900 6.668329 8.679854 6.888190 9.672756 3.087240 2.230092 2.684932 3.863864 3.177221 0.000000 5.176715 5.243259 4.462422 6.520350 6.389811 4.090311 2.752781 2.198244 3.444619 3.492755 3.526432 1.104312 4.935419 3.608672 3.819752 6.495865 7.583897 6.980626 8.722689 2.505627 3.335336 3.867181 4.368686 3.802744 1.791922 0.000000 5.419459 5.024209 5.610605 5.930738 6.391877 3.713348 3.462645 2.180854 4.150908 4.463394 2.803028 1.104583 5.461257 4.787664 4.629877 5.563790 7.695363 6.132842 8.585877 2.449060 3.659681 3.183444 3.807258 2.580004 1.787225 1.787003 0.000000 4.817002 6.773214 2.405038 7.528695 7.975996 6.889434 2.835838 4.169466 2.191321 2.876395 4.439748 5.151434 1.101352 2.840599 4.281677 7.503528 8.335957 6.882037 9.354418 4.784718 3.080840 4.301696 4.174122 5.543547 5.060798 5.393513 6.132074 0.000000 4.693116 6.348525 3.566009 6.790820 7.801498 6.399931 2.761772 3.551438 2.198759 3.388632 3.205559 4.654905 1.104880 3.531240 4.602377 6.441069 8.286902 5.691403 9.104498 4.277350 2.500746 2.906531 2.847968 4.266072 4.510582 5.247758 5.447018 1.793744 0.000000 6.129593 7.809471 3.934986 8.441727 9.197963 7.678743 3.474540 4.486604 2.181844 4.118541 4.431846 5.154462 1.105805 2.801889 5.588221 8.123941 9.722697 7.454713 10.669049 5.384630 2.482604 3.857721 4.404165 5.483294 4.700948 5.587764 6.087039 1.793551 1.791469 0.000000 5.707108 7.235166 2.395503 8.442891 8.258844 6.904648 2.840879 4.163884 2.191061 2.876138 5.132153 4.416899 2.837817 1.101136 4.274489 8.573319 8.867446 8.386815 10.138498 4.800647 3.079770 5.026347 5.381151 6.110482 4.252074 4.167625 5.520619 2.663203 3.855360 3.172325 0.000000 6.108400 7.127512 3.549962 8.364173 8.260765 6.417558 2.764522 3.534499 2.198681 3.380947 4.596473 3.176341 3.531053 1.104903 4.582269 8.343800 9.138463 8.368592 10.382596 4.298651 2.500682 4.420514 5.197496 5.385794 2.822064 2.871375 4.233334 3.856350 4.374217 3.806887 1.794140 0.000000 6.827791 8.197146 3.931475 9.237464 9.433182 7.687275 3.476587 4.477400 2.181730 4.117910 5.100638 4.440166 2.804204 1.105838 5.581288 9.087087 10.165264 8.818235 11.338614 5.394151 2.479140 4.625078 5.525358 6.033574 3.842437 4.452994 5.485164 3.180230 3.807306 2.579932 1.794154 1.791186 0.000000 2.464190 3.795830 2.462617 5.263941 4.181245 4.125918 3.378369 4.025018 4.605684 2.130660 5.161774 4.934794 5.119025 4.954597 1.098265 6.100935 4.551729 6.313502 5.960182 3.496352 5.433140 5.923310 4.975412 5.788942 5.714988 4.572169 5.584934 4.670662 5.317526 6.154169 4.486399 5.041024 6.019295 0.000000 2.488655 2.854700 3.269301 4.453780 3.668927 2.575446 2.794575 2.766677 4.255116 2.234649 4.017630 3.501179 5.142395 4.793878 1.102897 5.084559 4.595187 5.582989 5.888057 1.991369 4.767876 4.894479 4.099587 4.417364 4.458556 3.198400 3.949740 5.078234 5.220458 6.173025 4.715373 4.617818 5.884852 1.808450 0.000000 4.014450 2.793312 6.775852 2.138354 4.273556 2.756816 5.210291 4.090171 6.347615 5.601360 3.546234 4.958219 6.800883 7.642107 4.993892 1.106589 5.242948 2.201954 5.384879 3.461670 6.179271 4.506536 3.321987 2.917131 5.734861 5.611388 4.537562 7.220224 6.118636 7.696898 8.047464 7.620877 8.449352 5.931006 4.658010 0.000000 4.938834 3.548883 8.151160 2.061671 4.542187 4.002700 6.837286 5.833694 7.982812 7.060011 5.222014 6.749048 8.259991 9.316806 6.288658 1.102927 5.194571 2.193043 4.813927 5.149479 7.865273 6.125495 4.804349 4.614224 7.528005 7.362982 6.298656 8.592511 7.478226 9.162886 9.650252 9.353351 10.126725 7.088318 6.035422 1.795728 0.000000 4.348383 3.610802 7.081940 4.300585 2.044326 4.728314 7.413264 7.275010 8.860046 6.524657 7.932573 8.173288 9.256675 9.527724 5.025724 5.795154 1.102576 6.518575 2.193157 6.247154 9.429762 8.995125 7.531636 7.998143 9.217347 7.961304 8.236051 8.908876 9.029226 10.360644 9.203734 9.492392 10.604882 4.753050 4.945485 6.185254 6.193006 0.000000 2.909167 2.900801 5.943618 3.416749 2.133403 4.349494 6.309305 6.302481 7.681886 5.424110 6.780103 7.452212 7.861442 8.509349 4.071406 4.828897 1.108084 5.205583 2.201545 5.374968 8.279936 7.797592 6.205124 6.977865 8.414187 7.405803 7.634155 7.494154 7.538929 8.959317 8.197723 8.649137 9.535438 3.934153 4.299919 5.321973 5.421792 1.798610 0.000000 4.279591 4.139287 7.383326 2.722229 5.194111 5.126134 6.500965 5.964495 7.460220 6.558312 5.183463 7.274745 7.264265 8.899496 6.029624 2.178322 5.311614 1.103279 4.960410 5.474372 7.523388 5.951005 4.312279 5.036463 7.917292 7.935946 7.180693 7.438638 6.347663 8.136939 9.096845 9.231384 9.628275 6.737757 6.230065 3.114024 2.534138 6.414157 5.053832 0.000000 3.165590 3.521097 5.826862 2.785618 4.968384 4.238235 4.761723 4.280549 5.675473 4.954039 3.492153 5.662150 5.542538 7.128067 4.666037 2.185069 5.361909 1.103662 5.517854 3.936702 5.738298 4.267322 2.555916 3.554289 6.244735 6.354398 5.710593 5.791427 4.660371 6.434580 7.374312 7.474352 7.844687 5.508941 4.914453 2.554030 3.111399 6.410742 4.946083 1.791316 0.000000 4.868383 4.625257 7.476199 3.443260 6.029629 5.088850 6.096639 5.322693 6.877560 6.530738 4.203782 6.466937 6.783091 8.379343 6.274419 2.168144 6.515791 1.106447 6.353802 5.058137 6.687783 4.812548 3.497903 3.861652 6.960094 7.304936 6.261457 7.215980 5.815524 7.535437 8.784927 8.658608 9.001479 7.179169 6.341321 2.550809 2.539995 7.594155 6.309426 1.790080 1.793561 0.000000 4.325626 3.345362 7.880018 2.555533 2.811042 4.782196 7.658303 7.242051 9.019745 7.134418 7.274176 8.377726 9.156960 10.105009 5.882510 3.821731 2.184051 4.354841 1.102583 6.292521 9.375300 8.317020 6.640020 7.146310 9.340770 8.575598 8.271188 9.009132 8.576717 10.222405 10.007264 10.225112 11.082038 6.098870 5.899298 4.660567 3.918548 3.110123 2.551597 3.915212 4.657619 5.360055 0.000000 5.389382 3.972649 8.756215 3.656120 2.741526 5.125419 8.579130 8.093582 10.030085 7.990247 8.351603 9.016663 10.367060 10.963051 6.566932 4.989627 2.177900 5.861566 1.103167 7.043822 10.393927 9.441267 7.886529 8.140561 10.061369 9.050234 8.823316 10.202714 9.900968 11.457885 10.832440 10.934879 12.001211 6.643069 6.374357 5.627145 4.937797 2.533111 3.113825 5.562757 6.187309 6.826551 1.790777 0.000000 5.192910 4.547753 8.451310 4.225223 3.451792 5.986467 8.665814 8.457047 10.038550 7.899496 8.691155 9.579822 10.141921 10.972930 6.557781 5.580341 2.163523 6.031744 1.106668 7.483958 10.539013 9.734313 8.051171 8.678239 10.570847 9.618935 9.570836 9.822721 9.670902 11.224820 10.711318 11.103485 11.983724 6.472727 6.660266 6.360267 5.709678 2.533825 2.545413 5.520301 6.189951 7.067779 1.797038 1.790967 0.000000 0.5065720 0.1706017 0.1553245 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= 248 248 249 250 250 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 73628 LenC2= 13284 LenP2D= 39638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.87D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 249 250 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1565.84638817913 -1565.12089640941 0.725491769724 -1566.02294748977 -0.902051080363 -1566.26885378244 -0.245906292669 -1566.49305237296 -0.224198590525 -1566.54068140828 -0.047629035317 -1566.55301260235 -0.012331194073 -1566.55512719820 -0.002114595847 -1566.55541991340 -0.000292715200 -1566.55543021413 -0.000010300736 -1566.55543265558 -0.000002441444 -1566.55540652571 0.000026129868 -1566.55540753308 -0.000001007373 -1566.55540716176 0.000000371319 -1566.55540777918 -0.000000617418 -1566.55540782000 -0.000000040813 -1566.55540782170 -0.000000001707 -1566.55540782196 -0.000000000259 -1566.55540782195 0.000000000014 -1566.55540782198 -0.000000000032 -1566.55540782 20 1.561916124949e+03 -7.762344469611e+03 2.597344241121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26968784e-01 3.55569344e-01 8.75054048e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 15 8 8 8 8 7 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 1 1 1 1 0.009632980 0.016054723 -0.053111802 0.041911128 0.009915859 -0.042751075 -0.002643915 0.030322563 -0.065878392 0.017334891 0.018765487 0.003693552 0.016804562 -0.024237151 0.008827600 -0.080623874 -0.032684233 0.085036505 0.005641950 -0.006735762 0.007941052 0.008312264 -0.007066447 -0.003378024 0.000995847 -0.002457027 0.003147903 -0.016278967 -0.025721540 0.055317778 0.009513693 0.001191436 0.004733691 -0.001445374 -0.004557365 0.001211289 0.005051070 0.004596893 -0.006552039 -0.000693424 -0.002177414 -0.009081067 -0.018917565 -0.027188190 0.003932352 0.011543491 0.020730058 0.009154870 0.018074836 -0.018502498 -0.003218970 -0.012380298 0.002722674 -0.004207473 0.007368329 0.012443342 0.000292922 -0.016967367 0.015416887 0.003765211 0.006627174 -0.002235682 -0.009364243 -0.007126617 0.003154998 0.000680592 -0.006452205 -0.005553409 0.002679778 -0.000097712 -0.003009104 0.003512660 -0.005013064 0.004841400 0.000696836 0.000682169 -0.004077306 -0.004948329 0.001215269 -0.002385524 0.005481045 -0.001337977 -0.001788430 0.000672569 0.003426400 0.001918467 0.006909444 -0.007090044 0.004423545 0.001133014 0.001198250 0.000931424 0.001468068 -0.002990285 -0.006167130 0.003505183 -0.006054726 0.005630976 0.001653208 -0.000301932 0.007184445 0.001784515 0.009269822 0.006551561 -0.008883304 -0.000387728 0.001148884 -0.000372570 -0.007201815 0.000748331 0.004289532 0.002738759 0.006838281 -0.005910488 -0.000524800 0.000574332 -0.001076304 0.003293807 0.000210657 -0.001476890 0.008918961 0.003732898 -0.002885043 -0.000079085 0.004975775 0.004520603 -0.000983758 -0.002099139 -0.001253081 0.000756133 -0.003190632 0.002836316 0.005280749 -0.003191914 -0.004528992 0.085036505 0.016746938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1566.61503310042 -1566.61507129403 -0.000038193609 -1566.61506907944 0.000002214587 -1566.61507171326 -0.000002633818 -1566.61507172645 -0.000000013193 -1566.61507177364 -0.000000047187 -1566.61507177562 -0.000000001988 -1566.61507177567 -0.000000000047 -1566.61507177576 -0.000000000085 -1566.61507178 9 1.560291176466e+03 -7.570731848570e+03 2.502516095742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 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 -88.111181 -76.511717 -18.806604 -18.806291 -18.765664 -18.724513 -14.027718 -9.997192 -9.970320 -9.967299 -9.943524 -9.942598 -9.938908 -9.902035 -9.894850 -9.892907 -9.889491 -9.875978 -9.875579 -7.710987 -6.481950 -5.734125 -5.730136 -5.720250 -4.698443 -4.698303 -4.697311 -0.977329 -0.939720 -0.938149 -0.895590 -0.848768 -0.732405 -0.716477 -0.706261 -0.695311 -0.689272 -0.628162 -0.625618 -0.610211 -0.596648 -0.574150 -0.559280 -0.548969 -0.522405 -0.473907 -0.463256 -0.460166 -0.441780 -0.434771 -0.428308 -0.417332 -0.400135 -0.396370 -0.389592 -0.387777 -0.385324 -0.380210 -0.370342 -0.361575 -0.360534 -0.356370 -0.352905 -0.348295 -0.342919 -0.340208 -0.338461 -0.332818 -0.328007 -0.316241 -0.313839 -0.305763 -0.300061 -0.297261 -0.293413 -0.290127 -0.289260 -0.270448 -0.262923 -0.256484 -0.253208 -0.229698 -0.200448 -0.193151 -0.107761 -0.054588 -0.014277 -0.009034 0.014241 0.032457 0.065479 0.076895 0.079320 0.089128 0.091474 0.092925 0.100526 0.106139 0.111140 0.113128 0.117105 0.120445 0.124237 0.127195 0.131991 0.139573 0.146120 0.148692 0.156146 0.158231 0.158819 0.162732 0.164390 0.166793 0.174685 0.175565 0.181084 0.184606 0.190668 0.193436 0.196655 0.201560 0.206926 0.211831 0.215014 0.222168 0.228761 0.231209 0.242109 0.250507 0.255395 0.263856 0.265651 0.276218 0.281848 0.287574 0.291964 0.293420 0.295046 0.301111 0.311860 0.314576 0.326143 0.331186 0.333237 0.336704 0.346064 0.355649 0.368059 0.377599 0.385928 0.401887 0.413128 0.414898 0.421820 0.426722 0.431681 0.440813 0.447165 0.453987 0.474247 0.483044 0.499979 0.523258 0.538058 0.543985 0.552450 0.569400 0.581229 0.603230 0.606457 0.653137 0.675837 0.682871 0.694298 0.715623 0.730711 0.740019 0.762190 0.784128 0.798398 0.801415 0.825981 0.835257 0.844055 0.855743 0.868029 0.888554 0.890746 0.896891 0.918432 0.920072 0.926071 0.950272 0.955848 0.979876 0.993919 1.001857 1.015320 1.023804 1.034653 1.055753 1.069527 1.070954 1.084527 1.096065 1.101827 1.106403 1.113499 1.116034 1.124290 1.139268 1.157034 1.168150 1.176546 1.186294 1.203605 1.219332 1.220760 1.252993 1.255197 1.287378 1.297210 1.314156 1.361153 1.426448 1.479298 1.521124 1.535379 1.642532 1.715237 4.638794 4.677366 4.750449 5.131216 5.171154 5.217585 6.219393 7.373805 22.409811 22.462120 22.468660 22.505025 22.542883 22.604884 22.606012 22.620056 22.628296 22.642885 22.661531 22.667012 31.529246 41.425330 41.444023 41.495040 41.580558 166.575872 191.604414 121.096234 106.132907 29.118027 29.117852 29.119216 29.117518 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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 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 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 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|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 0.74114 1.22720 0.97958 1.00721 1.08352 0.90786 1.79637 1.79705 1.79893 0.21171 0.21191 0.21143 0.66456 0.66834 0.69308 0.61911 0.68156 0.71623 0.74234 1.22716 0.95587 1.02564 1.03072 0.43604 1.82889 1.82806 1.83018 0.16532 0.16599 0.16520 0.54944 0.53247 0.55872 0.23772 0.28692 0.34729 1.13251 0.85920 0.96876 0.87516 1.24612 1.08095 1.05016 0.42000 0.40501 0.25663 1.13248 0.85934 0.94154 0.95520 1.13757 1.10562 1.14089 0.45422 0.39213 0.39342 1.13248 0.85934 0.94401 0.94727 1.08248 1.14496 1.15991 0.34889 0.44975 0.41003 1.13274 0.85905 0.96561 1.01766 1.08880 1.12518 1.09080 0.43629 0.45670 0.43980 1.15926 0.83100 0.82064 0.73118 0.98889 1.11795 0.95018 0.13325 0.36499 0.03883 1.17438 0.81410 0.73433 0.57318 0.93721 0.88827 0.75520 0.15101 0.06860 0.01471 1.17441 0.81415 0.73652 0.54027 0.77014 0.86456 0.93523 0.03886 0.02453 0.08446 1.17453 0.81418 0.78735 0.24120 0.85776 0.78163 0.84617 0.02380 0.15098 0.01117 1.17425 0.81429 0.72539 0.69088 0.92156 0.87755 0.90764 0.21620 0.14735 0.20065 1.17425 0.81431 0.72641 0.68330 0.89897 0.89618 0.91181 0.17316 0.17707 0.20906 1.17423 0.81430 0.72350 0.70660 0.92075 0.86103 0.93055 0.20683 0.14217 0.22634 1.17423 0.81429 0.72326 0.70730 0.88790 0.89230 0.93207 0.17290 0.17497 0.22799 1.17436 0.81403 0.71647 0.86820 0.80717 0.85316 0.97673 0.09870 0.17301 0.34629 1.17447 0.81424 0.75157 0.60463 0.93042 0.83104 0.80095 0.17489 0.05740 0.10257 1.17448 0.81421 0.75283 0.60402 0.81495 0.95319 0.79252 0.06412 0.17760 0.09891 1.17423 0.81441 0.72847 0.67175 0.93212 0.86754 0.91898 0.21792 0.11562 0.19798 1.17423 0.81442 0.72843 0.67287 0.87741 0.92484 0.91874 0.13289 0.20921 0.18776 0.51578 0.20410 0.52149 0.28883 0.51172 0.27868 0.51027 0.26222 0.50918 0.27604 0.51134 0.28275 0.51002 0.26426 0.50865 0.26397 0.50560 0.22450 0.51149 0.27269 0.51007 0.28402 0.50553 0.22419 0.51154 0.27145 0.51017 0.28375 0.50589 0.17539 0.50272 0.18880 0.51227 0.25824 0.51404 0.25013 0.51376 0.25060 0.51065 0.26477 0.50843 0.25823 0.50809 0.25597 0.50610 0.28065 0.50675 0.23811 0.50829 0.25876 0.50622 0.28354 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 S P O O O O N 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 H H H H -0.016806 1.086026 -0.294500 -0.512414 -0.479111 -0.612633 -0.136182 -0.110996 0.016858 0.311232 -0.675776 -0.664530 -0.706294 -0.707215 -0.828114 -0.242185 -0.246822 -0.639015 -0.640809 0.280120 0.189678 0.209607 0.227504 0.214781 0.205906 0.225723 0.227380 0.269892 0.215821 0.205911 0.270285 0.217010 0.206085 0.318712 0.308476 0.229491 0.235831 0.235640 0.224577 0.233332 0.235942 0.213248 0.255141 0.232954 0.210240 0.00000 5.03925097e-01 9.50152219e-01 1.02372251e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2808 2.4150 2.6020 3.7741 -117.4058 -133.9148 -141.5017 1.6146 -12.3891 10.6380 13.5350 -2.9741 -10.5609 1.6146 -12.3891 10.6380 33.1882 -3.8289 130.2938 -3.2940 -0.1058 16.0292 45.2652 4.2966 18.2516 22.3865 -6389.0048 -1346.4000 -1999.4626 155.9319 -598.0626 319.2520 -75.3953 -546.7440 -76.6154 -1346.9500 -1463.8462 -518.8938 -3.5826 -154.3738 96.5921 0 -1566.6150718 8.386E-9 2.425E-5 10.0629436,-2.211154,-7.8517896,1.2003814,-9.2109863,7.9091024 C01 [X(C12H26N1O4P1S1)] 0.5039251 0.9501522 1.0237225 @ -0.000061916 -0.000063738 -0.000032647 -0.000047655 0.000055986 0.000099403 -0.000001442 -0.000024447 0.000004657 0.000006678 -0.000082894 -0.000004348 0.000007930 -0.000086648 -0.000006914 0.000038654 0.000059546 -0.000046498 0.000006639 0.000014206 -0.000003748 0.000001086 0.000003390 0.000020559 0.000012416 -0.000009639 0.000018803 -0.000032973 -0.000014785 0.000000673 0.000013655 0.000013954 -0.000027793 -0.000014868 -0.000003441 0.000000634 -0.000000967 0.000000199 -0.000011353 -0.000006998 -0.000011813 -0.000006801 0.000062241 0.000072737 0.000005642 -0.000011966 0.000075396 -0.000020081 0.000062812 0.000053055 -0.000010838 0.000011038 0.000003690 -0.000003223 -0.000015363 -0.000008244 0.000019503 -0.000000289 -0.000004125 0.000002852 0.000000953 0.000007243 -0.000000173 -0.000009034 -0.000000499 0.000004498 0.000002950 -0.000006418 0.000001474 0.000000899 0.000019385 0.000001161 0.000002592 0.000007082 0.000014287 0.000004175 0.000009499 0.000014752 0.000006653 0.000016449 0.000009721 -0.000004749 -0.000009028 -0.000001548 0.000000085 -0.000005145 -0.000005816 -0.000003864 -0.000006632 -0.000004736 -0.000001721 -0.000010050 0.000007503 -0.000000324 -0.000002025 0.000010891 0.000000073 -0.000005159 0.000007772 -0.000005999 -0.000023291 0.000007592 -0.000018088 -0.000015790 0.000010140 -0.000000660 -0.000004460 0.000005889 0.000006140 0.000004901 -0.000010688 -0.000007541 -0.000013530 0.000001083 -0.000001022 -0.000008175 -0.000000383 -0.000002260 0.000005475 -0.000011913 -0.000000713 -0.000000343 -0.000014385 -0.000000068 0.000010799 -0.000015380 -0.000000102 -0.000002184 -0.000014295 0.000003425 -0.000000788 -0.000006340 -0.000000517 -0.000009704 -0.000009589 285.1714609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,3,1;18,19,16,17,6,4,5,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(6,7)/CRV:8.3,10.1,11.1;5.1/rA:45S1PO1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000215552 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H26NO4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1714609999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,3,1;18,19,16,17,6,4,5,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(6,7)/CRV:8.3,10.1,11.1;5.1/rA:45S1PO1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11242.inp" -scrdir="/scratch/" chk=000215552-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 000215552 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 32 31 16 16 16 16 14 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 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 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 (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| 0.000579 0.000103 0.083067 0.025742 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.765980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1941.3094863616 258 584 258 84 84 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 45 45 45 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 0 285.1714609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,3,1;18,19,16,17,6,4,5,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(6,7)/CRV:8.3,10.1,11.1;5.1/rA:45S1PO1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315119 0.000000 3.615179 5.478976 0.000000 3.191264 1.731846 6.661614 0.000000 3.293412 1.714825 6.344306 2.668947 0.000000 3.277160 1.592413 5.600856 2.836775 2.753330 0.000000 3.535033 4.737691 2.338424 5.781438 6.065805 4.381942 0.000000 3.663050 4.122863 3.721819 5.056675 5.620069 3.423957 1.497490 0.000000 4.851731 6.197731 2.814229 7.110429 7.558417 5.815271 1.505362 2.563140 0.000000 2.858899 4.435842 1.277463 5.649669 5.481401 4.402674 1.383896 2.544417 2.487776 0.000000 4.102881 4.512331 4.683799 4.916311 6.186385 4.010136 2.518262 1.547750 3.100183 3.617927 0.000000 5.029112 5.099579 4.642215 6.138589 6.465189 3.985663 2.517139 1.547759 3.127889 3.578608 2.565547 0.000000 5.028272 6.739536 3.028338 7.417058 8.103027 6.676742 2.528037 3.636417 1.546887 3.091198 3.701254 4.522741 0.000000 5.856254 7.184758 3.019892 8.310096 8.368598 6.688390 2.531434 3.627701 1.547173 3.088728 4.481264 3.694808 2.571481 0.000000 1.922136 3.196721 2.409745 4.620872 4.009790 3.362542 2.526000 2.981934 3.909221 1.537238 4.082374 4.013856 4.520297 4.510790 0.000000 3.922748 2.792647 7.059910 1.499158 4.071485 3.316419 5.774133 4.848997 6.930922 5.978409 4.285964 5.885923 7.195942 8.266767 5.265840 0.000000 3.604310 2.809680 6.718654 3.275157 1.496932 4.145318 6.855076 6.643860 8.295171 6.071784 7.135748 7.656035 8.618205 9.112653 4.622377 4.770986 0.000000 3.931679 3.693823 6.852146 2.486263 5.027252 4.405306 5.692640 5.014890 6.646006 5.918723 4.164662 6.265540 6.589159 8.097044 5.480146 1.528744 5.435598 0.000000 4.586675 3.577320 7.973558 3.274161 2.504069 4.958826 7.947453 7.603742 9.360198 7.287231 7.841416 8.662582 9.579364 10.317569 5.913992 4.677375 1.528986 5.321219 0.000000 2.975201 3.075863 3.888816 4.164650 4.541291 2.362992 2.114363 1.100781 3.473841 2.612777 2.140414 2.145032 4.433990 4.447544 2.428885 4.173953 5.626301 4.576390 6.597822 0.000000 5.420188 6.471843 3.876993 7.259874 7.951450 5.911397 2.085016 2.489097 1.105781 3.352840 2.692674 2.755909 2.156410 2.155508 4.610528 6.873084 8.808846 6.616512 9.789140 3.562233 0.000000 5.032116 5.612428 5.020144 5.969821 7.280474 5.076942 2.854740 2.216371 2.864304 4.124133 1.105046 2.848421 3.369123 4.227192 4.886753 5.236755 8.203265 4.950772 8.909584 3.084701 2.151688 0.000000 3.514847 4.225201 4.530192 4.414135 5.897976 4.128724 2.749391 2.194569 3.397761 3.555348 1.104385 3.524141 3.580712 4.892840 3.936078 3.804451 6.660465 3.376763 7.277538 2.495110 3.243701 1.792864 0.000000 4.569075 4.424722 5.645670 4.647132 6.109970 3.740369 3.462432 2.178433 4.128222 4.495380 1.105356 2.796996 4.797688 5.419769 4.690735 3.819747 7.177062 3.946465 7.753790 2.444073 3.609134 1.783429 1.794519 0.000000 5.844469 6.116063 4.976080 7.055877 7.529625 5.057235 2.850427 2.214731 2.891597 4.085024 2.847221 1.105629 4.288520 3.333197 4.824899 6.668330 8.679854 6.888190 9.672756 3.087241 2.230092 2.684932 3.863864 3.177222 0.000000 5.176715 5.243259 4.462421 6.520350 6.389812 4.090311 2.752780 2.198243 3.444618 3.492754 3.526432 1.104311 4.935418 3.608672 3.819751 6.495865 7.583897 6.980626 8.722689 2.505627 3.335335 3.867180 4.368686 3.802744 1.791922 0.000000 5.419459 5.024209 5.610605 5.930738 6.391878 3.713348 3.462645 2.180855 4.150908 4.463394 2.803028 1.104584 5.461257 4.787665 4.629877 5.563790 7.695363 6.132843 8.585876 2.449061 3.659681 3.183444 3.807258 2.580004 1.787226 1.787004 0.000000 4.817002 6.773213 2.405038 7.528694 7.975996 6.889434 2.835839 4.169466 2.191321 2.876395 4.439747 5.151434 1.101352 2.840599 4.281676 7.503528 8.335957 6.882036 9.354417 4.784718 3.080840 4.301696 4.174121 5.543547 5.060798 5.393512 6.132074 0.000000 4.693116 6.348525 3.566009 6.790820 7.801498 6.399931 2.761773 3.551438 2.198760 3.388632 3.205559 4.654905 1.104881 3.531240 4.602377 6.441069 8.286902 5.691403 9.104498 4.277351 2.500747 2.906531 2.847967 4.266072 4.510582 5.247758 5.447018 1.793744 0.000000 6.129593 7.809471 3.934986 8.441727 9.197964 7.678743 3.474541 4.486604 2.181844 4.118541 4.431846 5.154462 1.105805 2.801889 5.588221 8.123942 9.722697 7.454713 10.669049 5.384631 2.482604 3.857720 4.404165 5.483294 4.700948 5.587764 6.087039 1.793552 1.791469 0.000000 5.707108 7.235166 2.395503 8.442892 8.258845 6.904648 2.840880 4.163885 2.191061 2.876138 5.132153 4.416900 2.837817 1.101136 4.274489 8.573320 8.867446 8.386816 10.138498 4.800648 3.079770 5.026348 5.381151 6.110483 4.252074 4.167625 5.520620 2.663203 3.855360 3.172325 0.000000 6.108399 7.127512 3.549962 8.364172 8.260765 6.417557 2.764521 3.534499 2.198681 3.380947 4.596473 3.176340 3.531053 1.104903 4.582268 8.343800 9.138463 8.368592 10.382595 4.298650 2.500681 4.420513 5.197495 5.385793 2.822063 2.871374 4.233334 3.856350 4.374218 3.806888 1.794140 0.000000 6.827790 8.197146 3.931475 9.237464 9.433182 7.687275 3.476587 4.477400 2.181730 4.117910 5.100638 4.440166 2.804204 1.105837 5.581287 9.087087 10.165264 8.818235 11.338614 5.394151 2.479139 4.625077 5.525357 6.033574 3.842436 4.452993 5.485164 3.180230 3.807307 2.579932 1.794154 1.791185 0.000000 2.464189 3.795830 2.462617 5.263941 4.181245 4.125917 3.378369 4.025017 4.605684 2.130660 5.161774 4.934793 5.119025 4.954597 1.098265 6.100935 4.551729 6.313502 5.960182 3.496351 5.433140 5.923310 4.975412 5.788942 5.714988 4.572168 5.584934 4.670662 5.317526 6.154169 4.486399 5.041024 6.019294 0.000000 2.488654 2.854699 3.269301 4.453780 3.668927 2.575445 2.794574 2.766677 4.255116 2.234649 4.017631 3.501179 5.142395 4.793879 1.102896 5.084558 4.595186 5.582988 5.888057 1.991369 4.767876 4.894478 4.099587 4.417364 4.458557 3.198400 3.949740 5.078234 5.220458 6.173025 4.715374 4.617818 5.884852 1.808449 0.000000 4.014450 2.793313 6.775853 2.138354 4.273556 2.756817 5.210291 4.090171 6.347615 5.601360 3.546235 4.958220 6.800883 7.642107 4.993892 1.106589 5.242948 2.201954 5.384878 3.461671 6.179271 4.506536 3.321988 2.917132 5.734862 5.611388 4.537563 7.220224 6.118636 7.696898 8.047466 7.620877 8.449352 5.931007 4.658010 0.000000 4.938834 3.548883 8.151160 2.061671 4.542187 4.002701 6.837286 5.833694 7.982812 7.060011 5.222015 6.749048 8.259992 9.316807 6.288658 1.102927 5.194571 2.193044 4.813927 5.149480 7.865273 6.125496 4.804349 4.614224 7.528006 7.362982 6.298656 8.592511 7.478226 9.162886 9.650253 9.353350 10.126725 7.088318 6.035422 1.795728 0.000000 4.348384 3.610802 7.081941 4.300586 2.044327 4.728314 7.413264 7.275010 8.860046 6.524657 7.932574 8.173288 9.256676 9.527725 5.025725 5.795154 1.102576 6.518576 2.193157 6.247153 9.429762 8.995125 7.531637 7.998144 9.217348 7.961304 8.236052 8.908876 9.029226 10.360645 9.203735 9.492392 10.604882 4.753050 4.945485 6.185255 6.193006 0.000000 2.909167 2.900801 5.943618 3.416749 2.133403 4.349494 6.309304 6.302481 7.681886 5.424110 6.780104 7.452211 7.861443 8.509349 4.071407 4.828897 1.108085 5.205582 2.201545 5.374968 8.279936 7.797592 6.205125 6.977865 8.414187 7.405803 7.634155 7.494153 7.538928 8.959316 8.197723 8.649137 9.535437 3.934153 4.299919 5.321973 5.421792 1.798611 0.000000 4.279592 4.139287 7.383326 2.722229 5.194111 5.126134 6.500965 5.964495 7.460220 6.558312 5.183463 7.274744 7.264266 8.899496 6.029624 2.178322 5.311615 1.103279 4.960410 5.474372 7.523388 5.951005 4.312280 5.036463 7.917293 7.935946 7.180693 7.438638 6.347663 8.136939 9.096846 9.231383 9.628275 6.737757 6.230064 3.114023 2.534137 6.414158 5.053832 0.000000 3.165590 3.521097 5.826862 2.785617 4.968384 4.238235 4.761722 4.280548 5.675472 4.954039 3.492153 5.662149 5.542537 7.128067 4.666037 2.185070 5.361909 1.103662 5.517853 3.936701 5.738298 4.267322 2.555916 3.554290 6.244735 6.354398 5.710593 5.791426 4.660371 6.434580 7.374311 7.474351 7.844686 5.508940 4.914452 2.554030 3.111400 6.410742 4.946082 1.791316 0.000000 4.868384 4.625257 7.476200 3.443260 6.029629 5.088851 6.096639 5.322694 6.877560 6.530738 4.203782 6.466937 6.783091 8.379344 6.274419 2.168145 6.515791 1.106447 6.353802 5.058137 6.687783 4.812549 3.497904 3.861652 6.960095 7.304936 6.261457 7.215980 5.815523 7.535437 8.784927 8.658607 9.001479 7.179170 6.341320 2.550809 2.539995 7.594156 6.309426 1.790080 1.793562 0.000000 4.325626 3.345362 7.880018 2.555533 2.811042 4.782196 7.658302 7.242051 9.019744 7.134417 7.274176 8.377726 9.156960 10.105009 5.882511 3.821731 2.184051 4.354840 1.102583 6.292520 9.375300 8.317020 6.640021 7.146310 9.340770 8.575597 8.271188 9.009132 8.576717 10.222405 10.007265 10.225111 11.082037 6.098870 5.899297 4.660567 3.918547 3.110124 2.551597 3.915212 4.657618 5.360055 0.000000 5.389382 3.972648 8.756215 3.656120 2.741526 5.125419 8.579129 8.093582 10.030085 7.990247 8.351603 9.016662 10.367060 10.963052 6.566932 4.989627 2.177900 5.861566 1.103167 7.043822 10.393927 9.441267 7.886530 8.140561 10.061369 9.050234 8.823316 10.202714 9.900968 11.457885 10.832441 10.934879 12.001210 6.643069 6.374356 5.627145 4.937797 2.533111 3.113826 5.562758 6.187309 6.826551 1.790778 0.000000 5.192910 4.547752 8.451310 4.225224 3.451792 5.986467 8.665813 8.457047 10.038550 7.899496 8.691155 9.579822 10.141921 10.972931 6.557782 5.580341 2.163523 6.031744 1.106668 7.483958 10.539013 9.734313 8.051172 8.678239 10.570848 9.618935 9.570836 9.822721 9.670902 11.224821 10.711319 11.103485 11.983723 6.472728 6.660265 6.360267 5.709678 2.533825 2.545413 5.520302 6.189951 7.067779 1.797038 1.790967 0.000000 C12H26NO4PS 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 0 285.1714609999998 AuxInfo=1/0/N:11,12,13,14,15,8,9,10,7,3,1;18,19,16,17,6,4,5,2/E:(1,2,3,4)(6,7);(1,2)(3,4)(6,7)/CRV:8.3,10.1,11.1;5.1/rA:45S1PO1OOO1NCCC3CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;s7;s7;s3s7;s8;s8;s9;s9;s1s10;s4;s5;s16;s17;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065720 0.1706017 0.1553245 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= 15225 NPrTT= 73628 LenC2= 13284 LenP2D= 39638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.87D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 251 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1565.87764109317 -1564.82040950857 1.057231584602 -1565.72835862151 -0.907949112939 -1563.74290984720 1.985448774308 -1566.39401956438 -2.651109717181 -1566.45301234943 -0.058992785048 -1566.59031232982 -0.137299980388 -1566.60569764086 -0.015385311040 -1566.61425889938 -0.008561258522 -1566.61489791905 -0.000639019669 -1566.61497272873 -0.000074809676 -1566.61498131571 -0.000008586990 -1566.61480945864 0.000171857076 -1566.61480813351 0.000001325134 -1566.61481007981 -0.000001946307 -1566.61481017076 -0.000000090947 -1566.61481024901 -0.000000078248 -1566.61481025417 -0.000000005158 -1566.61481025435 -0.000000000181 -1566.61481025451 -0.000000000165 -1566.61481025443 0.000000000079 -1566.61481025 21 1.560292418955e+03 -7.570734376132e+03 2.502517660562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864184. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.21D+02 6.65D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.58D+02 2.93D+00. 135 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.18D-01 9.54D-02. 135 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.48D-04 1.12D-03. 67 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.06D-08 1.03D-05. 7 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 8.95D-13 1.16D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.24D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 616 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.369 4.422 192.284 1.776 4.712 166.027 376.463 24.336 355.142 17.563 44.684 342.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4206S 2017-11-23T19:26:34.000+01:00 -88.11110 -76.51170 -18.80660 -18.80628 -18.76565 -18.72450 -14.02770 -9.99717 -9.97032 -9.96730 -9.94349 -9.94259 -9.93890 -9.90205 -9.89486 -9.89290 -9.88948 -9.87597 -9.87558 -7.71092 -6.48194 -5.73406 -5.73007 -5.72018 -4.69843 -4.69829 -4.69730 -0.97733 -0.93972 -0.93813 -0.89558 -0.84876 -0.73238 -0.71647 -0.70627 -0.69532 -0.68926 -0.62815 -0.62561 -0.61021 -0.59665 -0.57416 -0.55927 -0.54896 -0.52240 -0.47391 -0.46325 -0.46016 -0.44177 -0.43477 -0.42831 -0.41732 -0.40012 -0.39636 -0.38959 -0.38778 -0.38531 -0.38020 -0.37034 -0.36158 -0.36053 -0.35636 -0.35291 -0.34829 -0.34292 -0.34020 -0.33846 -0.33282 -0.32800 -0.31624 -0.31383 -0.30576 -0.30006 -0.29726 -0.29341 -0.29012 -0.28925 -0.27044 -0.26292 -0.25647 -0.25320 -0.22965 -0.20044 -0.19314 -0.10775 -0.05454 -0.01426 -0.00899 0.01429 0.03248 0.06548 0.07692 0.07933 0.08915 0.09148 0.09294 0.10054 0.10615 0.11115 0.11313 0.11712 0.12045 0.12424 0.12720 0.13201 0.13958 0.14612 0.14870 0.15615 0.15822 0.15883 0.16274 0.16439 0.16680 0.17469 0.17557 0.18109 0.18461 0.19068 0.19344 0.19665 0.20156 0.20693 0.21184 0.21502 0.22217 0.22876 0.23124 0.24213 0.25053 0.25539 0.26387 0.26567 0.27624 0.28185 0.28762 0.29199 0.29344 0.29506 0.30112 0.31187 0.31458 0.32617 0.33122 0.33325 0.33673 0.34608 0.35567 0.36806 0.37761 0.38592 0.40191 0.41313 0.41492 0.42184 0.42674 0.43176 0.44079 0.44718 0.45399 0.47428 0.48309 0.50005 0.52332 0.53808 0.54404 0.55252 0.56945 0.58129 0.60333 0.60653 0.65317 0.67585 0.68291 0.69431 0.71570 0.73075 0.74003 0.76217 0.78415 0.79842 0.80144 0.82598 0.83530 0.84409 0.85572 0.86804 0.88856 0.89076 0.89690 0.91845 0.92010 0.92610 0.95028 0.95588 0.97987 0.99393 1.00185 1.01532 1.02381 1.03467 1.05575 1.06953 1.07095 1.08453 1.09607 1.10183 1.10641 1.11350 1.11605 1.12430 1.13927 1.15704 1.16816 1.17655 1.18630 1.20360 1.21934 1.22077 1.25300 1.25520 1.28739 1.29722 1.31417 1.36118 1.42647 1.47931 1.52112 1.53538 1.64255 1.71526 4.63880 4.67735 4.75047 5.13128 5.17121 5.21764 6.21941 7.37387 22.40983 22.46212 22.46865 22.50503 22.54289 22.60488 22.60602 22.62006 22.62830 22.64289 22.66153 22.66702 31.52927 41.42534 41.44403 41.49505 41.58058 166.57589 191.60449 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 S P O O O O N 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 H H H H -0.016916 1.086674 -0.294580 -0.512618 -0.479199 -0.612780 -0.136416 -0.110869 0.017074 0.311539 -0.675656 -0.664444 -0.706406 -0.707266 -0.828265 -0.241925 -0.246788 -0.639067 -0.640857 0.280021 0.189633 0.209559 0.227474 0.214745 0.205875 0.225693 0.227347 0.269905 0.215831 0.205909 0.270273 0.216992 0.206095 0.318677 0.308466 0.229391 0.235808 0.235641 0.224537 0.233328 0.235914 0.213261 0.255141 0.232987 0.210261 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 S P O O O O N C C C C C C C C C C C C -0.016916 1.086674 -0.294580 -0.512618 -0.479199 -0.612780 -0.136416 0.169152 0.206707 0.311539 -0.023879 -0.005529 -0.014761 -0.013905 -0.201122 0.223274 0.213389 0.043436 0.057532 0.00000 5.91347445e-01 1.29159826e+00 -4.34048606e-01 2.48369372e+02 4.42241306e+00 1.92284272e+02 1.77631786e+00 4.71209897e+00 1.66026634e+02 -15.3891 -13.5922 -4.7166 -2.8934 -0.0001 0.0009 0.0013 16.1086 31.0866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0321 15.7268 30.8824 40.7126 44.8444 55.2435 64.1378 73.4810 84.2074 85.9279 105.0800 125.3956 131.9285 160.9326 170.1007 192.2225 200.1013 210.3639 214.1195 218.6949 228.3139 235.6153 238.7889 241.7439 246.2471 286.3793 307.6820 316.5373 331.9910 347.2610 352.5984 389.4943 415.6814 432.0477 455.2502 457.3948 491.3535 502.3152 560.5880 590.4256 610.1984 663.1003 668.3345 739.0780 797.4842 806.7782 851.8074 859.1825 863.6279 871.7696 905.5538 914.7147 922.4518 942.2159 945.2333 951.6743 1003.9132 1012.5275 1021.8794 1032.4811 1092.8538 1094.2838 1120.6706 1131.6373 1140.2192 1143.6049 1147.4552 1149.9488 1166.0760 1177.4089 1205.7592 1258.3939 1261.5165 1266.0701 1309.1846 1315.1947 1323.3381 1344.4484 1346.9972 1367.3876 1369.9531 1375.6777 1383.8972 1391.4757 1392.0019 1392.3860 1413.6862 1454.5778 1456.5165 1456.9280 1458.5971 1462.2295 1467.2177 1469.1000 1470.6594 1471.5891 1478.6346 1482.7168 1486.0755 1487.4015 1487.9352 1500.9210 1572.5150 2981.1922 2985.0583 2985.9735 2988.7281 2989.0303 2989.9531 2994.9168 3007.7932 3016.9537 3034.8152 3062.0305 3074.2814 3075.7435 3076.0919 3079.3008 3080.1606 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