Gaussian 09 GINC-KIMIK2077 CBGUSER 000271662 EM64L-G09RevD.01 15-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 282.25239999999985 0 1 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13186.inp" -scrdir="/scratch/" chk=000271662.chk nprocshared=4 mem=3GB #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 000271662 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 32 16 16 14 12 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 1 1 1 31.9720718 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 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 0 0 0 2 0 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 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 R46 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 5 6 11 14 14 45 46 7 9 11 8 14 22 12 23 24 10 25 26 15 16 13 27 28 17 29 30 31 18 32 33 19 34 20 35 36 37 38 39 40 41 21 42 21 43 44 1.8388 1.8178 1.2101 1.2213 1.3919 1.0081 1.0135 1.5314 1.5079 1.548 1.5278 1.5229 1.1291 1.523 1.1139 1.1145 1.537 1.1107 1.1099 1.4092 1.4001 1.5345 1.1097 1.1073 1.4967 1.0973 1.1011 1.098 1.5268 1.108 1.1076 1.3946 1.0894 1.4005 1.0913 1.1004 1.1007 1.0995 1.0957 1.0967 1.0961 1.3998 1.0892 1.3958 1.0895 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 5 14 14 45 1 1 1 7 7 9 1 1 1 8 8 14 5 5 5 12 12 23 6 6 6 10 10 25 5 5 15 8 8 8 13 13 27 2 2 5 7 7 7 29 29 30 10 10 10 18 18 32 3 3 4 9 9 19 9 9 20 11 11 11 36 36 37 13 13 13 39 39 40 15 15 21 16 16 21 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 6 45 46 46 7 9 11 9 11 11 8 14 22 14 22 22 12 23 24 23 24 24 10 25 26 25 26 26 15 16 16 13 27 28 27 28 28 5 17 17 29 30 31 30 31 31 18 32 33 32 33 33 4 6 6 19 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 109.3149 121.7855 117.6542 114.5667 114.8212 109.7233 96.7044 110.8498 110.8628 113.2521 105.8106 110.9972 109.4182 112.5548 110.2297 107.8155 114.3868 108.1433 110.5735 109.1003 110.395 103.6551 110.9121 110.1981 110.7954 109.3346 109.6132 105.8557 117.8589 122.9924 119.1131 111.2308 110.1216 110.2005 109.885 109.9622 105.2757 120.317 122.2433 117.4118 112.096 112.1671 110.5668 107.5702 107.4168 106.7499 111.4572 109.9167 110.0496 109.6263 109.7031 105.9377 120.4946 121.1456 118.2613 120.4902 120.087 119.4192 120.1276 121.395 118.4749 111.0474 111.3338 113.1512 106.8684 107.7129 106.3976 111.2283 111.5943 111.7102 107.3894 107.4522 107.2287 120.1432 119.9076 119.9487 120.5411 119.4852 119.9734 119.5686 120.1266 120.304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 6 6 6 5 5 5 45 45 46 46 1 1 1 9 9 9 11 11 11 1 1 7 7 11 11 1 1 7 7 9 9 1 1 1 14 14 14 22 22 22 1 1 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 16 16 5 5 15 15 8 8 8 27 27 27 28 28 28 2 2 2 5 5 5 10 10 10 32 32 32 33 33 33 9 9 34 34 9 9 35 35 15 15 42 42 16 16 43 43 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 5 5 5 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 9 11 8 14 22 3 6 3 6 12 23 24 12 23 24 12 23 24 15 16 15 16 15 16 2 17 2 17 2 17 10 25 26 10 25 26 10 25 26 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 19 34 19 34 20 35 20 35 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 -9.2285 -134.848 107.4798 170.833 -66.7766 52.0903 -165.0146 18.553 -13.7452 169.8224 -67.5858 170.6361 57.7843 57.4462 -64.3319 -177.1837 -175.8818 62.3401 -50.5117 -160.0091 22.1845 72.1304 -105.676 -53.2092 128.9844 -96.7368 81.3844 23.0739 -158.805 148.4065 -33.4723 -172.8782 -51.6647 65.1507 65.7315 -173.0551 -56.2396 -54.6749 66.5386 -176.6459 135.0608 -48.5311 -106.5527 69.8554 15.2337 -168.3582 -52.5135 68.6317 -172.3394 68.7386 -170.1162 -51.0873 -177.9774 -56.8322 62.1967 -178.9672 -56.8973 58.8106 59.3123 -178.6178 -62.9099 -56.3083 65.7616 -178.5305 -179.2184 0.0988 -1.3243 177.993 179.1922 -0.2212 1.412 -178.0014 -179.7455 58.5009 -57.803 58.0476 -63.706 179.99 -57.3854 -179.139 64.557 16.136 -102.8165 137.4073 -161.9463 79.1012 -40.675 -179.5659 -59.6603 60.3701 -57.6442 62.2614 -177.7082 58.2915 178.1971 -61.7725 0.3589 -179.9072 -178.9629 0.771 -0.5458 179.6398 178.8846 -0.9298 0.5242 -179.8158 -179.2096 0.4504 -0.433 179.9076 179.3805 -0.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 276 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= 16290 NPrTT= 80715 LenC2= 14287 LenP2D= 44163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.36D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00142 0.00240 0.00303 0.00318 0.00373 0.00409 0.00412 0.00450 0.00550 0.01450 0.01597 0.01675 0.01822 0.02029 0.02068 0.02094 0.02104 0.02111 0.02120 0.02129 0.02134 0.02151 0.03245 0.03455 0.03516 0.03531 0.03741 0.03867 0.04776 0.04813 0.04825 0.04830 0.05048 0.05454 0.05482 0.05493 0.05564 0.05653 0.06289 0.06892 0.07386 0.07457 0.08007 0.08211 0.08333 0.08404 0.08789 0.09335 0.12119 0.12202 0.12276 0.12614 0.15226 0.15873 0.15936 0.15954 0.15995 0.16000 0.16000 0.16001 0.16002 0.16006 0.16011 0.16015 0.16027 0.16070 0.16128 0.16328 0.17896 0.18355 0.19361 0.20340 0.21557 0.21747 0.21925 0.22004 0.22036 0.22083 0.22198 0.23652 0.24364 0.24652 0.24928 0.25358 0.25857 0.26487 0.28002 0.28835 0.29048 0.29488 0.29701 0.29803 0.30092 0.30417 0.31467 0.32095 0.32237 0.32544 0.32611 0.32631 0.32812 0.32859 0.32893 0.32960 0.33520 0.33624 0.33650 0.33728 0.33895 0.33999 0.34047 0.34098 0.34145 0.34523 0.34842 0.34890 0.34894 0.34991 0.35532 0.41347 0.41879 0.43117 0.45180 0.45504 0.45838 0.46097 0.46241 0.47135 0.47908 0.89298 0.97422 RFO step: Lambda=-2.27454192D-08. 1 2 0.00142704 0.00000087 0.00000048 0.00000006 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 R46 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 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.70154 3.61508 2.38014 2.39398 2.60705 1.92977 1.92654 2.92876 2.90537 2.94229 2.93728 2.90850 2.08059 2.91114 2.09374 2.08729 2.92493 2.09371 2.09445 2.68868 2.67620 2.92173 2.09119 2.09504 2.88427 2.08681 2.08939 2.08774 2.91743 2.09656 2.09640 2.66519 2.07437 2.67282 2.06874 2.08537 2.09068 2.08047 2.08902 2.09023 2.09036 2.67356 2.07070 2.66872 2.07090 2.07037 1.83008 2.09908 2.06842 2.09512 1.94669 1.89634 1.80205 1.94389 1.94145 1.92825 1.84167 2.00540 1.88641 1.94555 1.91410 1.86936 2.00448 1.85881 1.90542 1.91028 1.94467 1.83017 1.97319 1.88853 1.91410 1.90509 1.91202 1.86781 2.04403 2.17030 2.06751 1.95307 1.92227 1.91063 1.91172 1.91241 1.85093 2.10924 2.11129 2.06259 1.94565 1.95066 1.91925 1.87409 1.88536 1.88640 1.96440 1.90701 1.90972 1.91126 1.91237 1.85591 2.15105 2.10117 2.02822 2.11090 2.08927 2.08299 2.10530 2.08851 2.08933 1.90888 1.89917 1.96852 1.87038 1.92594 1.88808 1.94543 1.93680 1.93737 1.88258 1.88220 1.87673 2.09683 2.08974 2.09661 2.10295 2.08585 2.09438 2.08286 2.09963 2.10070 -0.59814 -2.74747 1.48819 2.93669 -1.19604 0.88996 -3.00912 0.21194 -0.08393 3.13713 -1.10382 3.06180 1.09449 1.01818 -1.09939 -3.06669 -3.10556 1.06006 -0.90725 -2.85628 0.34203 1.27589 -1.80898 -0.89103 2.30729 -1.95911 1.19452 0.13082 -2.99874 2.29914 -0.83042 -3.07063 -0.95843 1.07325 1.02450 3.13670 -1.11481 -1.04271 1.06949 3.10117 2.49863 -0.72000 -1.69064 1.37391 0.40318 -2.81545 -1.08207 1.01542 3.11054 1.00715 3.10465 -1.08342 3.02326 -1.16243 0.93268 3.09373 -1.05855 0.97007 0.99094 3.12184 -1.13272 -1.04900 1.08191 3.11053 -3.09389 0.03940 -0.00556 3.12773 3.09115 -0.04047 0.00698 -3.12464 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0.00027 0.00020 -0.00005 -0.00012 -0.00028 -0.00027 0.00005 0.00006 -0.00010 -0.00011 -0.00011 -0.00006 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 -0.00066 -0.00044 -0.00035 -0.00032 -0.00010 -0.00001 -0.00019 -0.00018 -0.00018 -0.00017 -0.00017 -0.00016 -0.00017 -0.00016 -0.00016 0.00002 -0.00001 0.00009 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 3.70145 3.61510 2.38016 2.39404 2.60701 1.92980 1.92654 2.92885 2.90536 2.94230 2.93736 2.90850 2.08059 2.91121 2.09371 2.08728 2.92491 2.09371 2.09443 2.68866 2.67626 2.92175 2.09120 2.09504 2.88431 2.08678 2.08938 2.08774 2.91745 2.09655 2.09640 2.66521 2.07437 2.67280 2.06873 2.08536 2.09074 2.08043 2.08902 2.09023 2.09036 2.67356 2.07070 2.66873 2.07090 2.07037 1.83024 2.09891 2.06853 2.09505 1.94673 1.89646 1.80196 1.94388 1.94136 1.92831 1.84152 2.00547 1.88647 1.94554 1.91409 1.86937 2.00448 1.85877 1.90544 1.91040 1.94455 1.83018 1.97320 1.88853 1.91403 1.90508 1.91204 1.86786 2.04415 2.17019 2.06748 1.95304 1.92227 1.91066 1.91171 1.91240 1.85097 2.10926 2.11123 2.06263 1.94573 1.95055 1.91926 1.87411 1.88538 1.88639 1.96442 1.90701 1.90970 1.91126 1.91237 1.85591 2.15115 2.10114 2.02815 2.11091 2.08928 2.08297 2.10532 2.08843 2.08938 1.90891 1.89903 1.96864 1.87025 1.92610 1.88802 1.94542 1.93681 1.93735 1.88259 1.88221 1.87674 2.09684 2.08975 2.09660 2.10294 2.08587 2.09437 2.08286 2.09962 2.10071 -0.59705 -2.74647 1.48912 2.93696 -1.19584 0.89028 -3.00882 0.21223 -0.08430 3.13676 -1.10469 3.06080 1.09348 1.01747 -1.10022 -3.06754 -3.10628 1.05921 -0.90811 -2.85512 0.34352 1.27693 -1.80762 -0.88989 2.30875 -1.95920 1.19409 0.13067 -2.99923 2.29894 -0.83096 -3.07069 -0.95848 1.07322 1.02444 3.13665 -1.11483 -1.04277 1.06944 3.10114 2.49878 -0.71985 -1.69063 1.37393 0.40318 -2.81544 -1.08323 1.01426 3.10930 1.00604 3.10353 -1.08461 3.02216 -1.16353 0.93151 3.09349 -1.05883 0.96985 0.99068 3.12155 -1.13296 -1.04931 1.08155 3.11023 -3.09362 0.03960 -0.00561 3.12762 3.09087 -0.04074 0.00703 -3.12458 3.14099 1.01376 -1.01165 1.00409 -1.12314 3.13463 -1.01956 3.13639 1.11099 0.70446 -1.33320 2.85494 -2.44885 1.79668 -0.29836 -3.13947 -1.04079 1.04515 -1.01465 1.08403 -3.11322 1.01468 3.11336 -1.08389 0.00059 3.14058 -3.13267 0.00733 -0.00349 -3.14138 3.12811 -0.00978 0.00308 -3.14050 -3.13691 0.00269 -0.00165 -3.14125 3.13622 -0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.006370 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.915401e-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 R46 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 5 6 11 14 14 45 46 7 9 11 8 14 22 12 23 24 10 25 26 15 16 13 27 28 17 29 30 31 18 32 33 19 34 20 35 36 37 38 39 40 41 21 42 21 43 44 1.9588 1.913 1.2595 1.2668 1.3796 1.0212 1.0195 1.5498 1.5375 1.557 1.5543 1.5391 1.101 1.5405 1.108 1.1045 1.5478 1.1079 1.1083 1.4228 1.4162 1.5461 1.1066 1.1086 1.5263 1.1043 1.1057 1.1048 1.5438 1.1094 1.1094 1.4104 1.0977 1.4144 1.0947 1.1035 1.1063 1.1009 1.1055 1.1061 1.1062 1.4148 1.0958 1.4122 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 5 14 14 45 1 1 1 7 7 9 1 1 1 8 8 14 5 5 5 12 12 23 6 6 6 10 10 25 5 5 15 8 8 8 13 13 27 2 2 5 7 7 7 29 29 30 10 10 10 18 18 32 3 3 4 9 9 19 9 9 20 11 11 11 36 36 37 13 13 13 39 39 40 15 15 21 16 16 21 19 19 20 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 6 45 46 46 7 9 11 9 11 11 8 14 22 14 22 22 12 23 24 23 24 24 10 25 26 25 26 26 15 16 16 13 27 28 27 28 28 5 17 17 29 30 31 30 31 31 18 32 33 32 33 33 4 6 6 19 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 104.856 120.2683 118.5115 120.0415 111.537 108.6524 103.25 111.3769 111.2371 110.4807 105.5196 114.9008 108.0832 111.4721 109.6698 107.1064 114.8481 106.5019 109.1725 109.4512 111.4216 104.8607 113.0555 108.2046 109.6701 109.1534 109.5508 107.0178 117.1142 124.3492 118.4595 111.9029 110.1382 109.4711 109.5337 109.5732 106.0505 120.8508 120.9679 118.1777 111.4777 111.7648 109.9649 107.3774 108.0234 108.0826 112.552 109.2637 109.4189 109.5071 109.5709 106.3356 123.2462 120.3882 116.2082 120.9457 119.7061 119.3466 120.6248 119.6626 119.7101 109.3708 108.8147 112.7879 107.1649 110.3484 108.1789 111.4649 110.9704 111.003 107.8636 107.8422 107.5289 120.1397 119.7333 120.1269 120.4901 119.5106 119.9989 119.3389 120.2998 120.3612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 6 6 6 5 5 5 45 45 46 46 1 1 1 9 9 9 11 11 11 1 1 7 7 11 11 1 1 7 7 9 9 1 1 1 14 14 14 22 22 22 1 1 8 8 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 5 5 16 16 5 5 15 15 8 8 8 27 27 27 28 28 28 2 2 2 5 5 5 10 10 10 32 32 32 33 33 33 9 9 34 34 9 9 35 35 15 15 42 42 16 16 43 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 5 5 5 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 9 11 8 14 22 3 6 3 6 12 23 24 12 23 24 12 23 24 15 16 15 16 15 16 2 17 2 17 2 17 10 25 26 10 25 26 10 25 26 3 4 3 4 3 4 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 19 34 19 34 20 35 20 35 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 -34.2708 -157.4187 85.2669 168.2597 -68.5281 50.9912 -172.41 12.1431 -4.8089 179.7442 -63.2445 175.4279 62.7096 58.3373 -62.9902 -175.7086 -177.9357 60.7367 -51.9816 -163.6527 19.597 73.1032 -103.6471 -51.052 132.1977 -112.2488 68.4407 7.4954 -171.8151 131.7308 -47.5797 -175.9344 -54.9141 61.4927 58.6993 179.7196 -63.8736 -59.7432 61.2771 177.6839 143.1609 -41.2531 -96.8665 78.7195 23.1005 -161.3135 -61.998 58.1795 178.2208 57.7057 177.8832 -62.0755 173.2199 -66.6026 53.4387 177.2576 -60.6506 55.581 56.7765 178.8682 -64.9002 -60.103 61.9888 178.2204 -177.267 2.2576 -0.3186 179.206 177.1096 -2.3189 0.3998 -179.0287 179.9708 58.0903 -57.9573 57.5336 -64.3469 179.6055 -58.4113 179.7082 63.6606 40.4001 -76.3616 163.596 -140.2902 102.9481 -17.0943 -179.8674 -59.6225 59.8926 -58.125 62.1199 -178.365 58.1467 178.3917 -62.0933 0.0327 179.9426 -179.4935 0.4164 -0.1981 -179.987 179.2301 -0.5588 0.1761 -179.9374 -179.7335 0.153 -0.0946 -179.981 179.6933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.25239999999985 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.241432 0.000000 3.789128 3.913919 0.000000 3.107263 3.097516 2.270313 0.000000 1.838763 2.398215 4.121201 3.875616 0.000000 1.817815 3.907923 2.394743 2.502756 2.982726 0.000000 2.844334 2.775036 3.504265 4.086893 1.531368 3.109959 0.000000 2.674341 5.191093 3.381518 3.156564 4.276360 1.527824 4.597293 0.000000 2.743429 3.613998 5.537954 5.317754 1.507938 4.133833 2.502548 5.231379 0.000000 4.088730 6.256597 3.441711 3.864786 5.484726 2.524454 5.457486 1.536976 6.494660 0.000000 2.538071 1.210058 4.403978 3.545058 1.547954 3.709325 2.535677 4.929582 2.552064 6.179564 0.000000 3.397226 4.269794 3.922430 4.985551 2.567216 3.299045 1.523003 4.598237 3.013241 5.231246 3.920583 0.000000 5.198972 7.563989 4.886707 4.993480 6.780585 3.888910 6.909974 2.534756 7.683861 1.534469 7.428042 6.646519 0.000000 2.758168 3.379364 1.221338 1.391884 3.452215 1.522876 3.302349 2.537376 4.877189 3.075378 3.670053 3.885824 4.463742 0.000000 4.045807 3.962851 6.470319 6.282305 2.499138 5.394737 3.139776 6.584828 1.409195 7.818097 3.027755 3.764506 9.054990 5.929150 0.000000 2.994627 4.824626 6.201927 5.991060 2.556040 4.376560 3.501632 5.151489 1.400079 6.422915 3.715596 3.500528 7.433953 5.463017 2.421963 0.000000 3.222427 2.374204 5.748803 4.488483 2.601830 4.752745 3.885857 5.714251 2.938669 7.113835 1.496700 5.144149 8.193380 4.868358 3.189327 3.877448 0.000000 6.552527 8.705685 5.543744 6.026474 8.007122 5.054146 7.922844 3.893976 8.953359 2.529735 8.683878 7.534696 1.526755 5.418373 10.298294 8.732897 9.560340 0.000000 5.144499 5.324230 7.785726 7.609816 3.792922 6.555558 4.406401 7.632223 2.434160 8.879984 4.351853 4.741367 10.040718 7.232721 1.394618 2.798223 4.230783 11.299858 0.000000 4.370157 5.993698 7.568595 7.375108 3.831640 5.752073 4.672588 6.442739 2.426954 7.686941 4.855497 4.537244 8.614586 6.860281 2.788898 1.400528 4.769371 9.901674 2.415728 0.000000 5.279810 6.207009 8.272672 8.090438 4.319300 6.711078 5.047756 7.575562 2.812565 8.827292 5.118058 5.076100 9.848925 7.639149 2.421769 2.428228 4.920920 11.125502 1.399783 1.395755 0.000000 2.438049 4.389353 2.515939 3.409938 3.118042 1.129104 2.814746 2.191375 4.106521 2.740453 4.171015 2.519710 4.182446 2.155502 5.322976 4.287408 5.337248 5.156383 6.418419 5.594976 6.539118 0.000000 3.796684 2.891904 4.281003 4.856992 2.155963 4.199437 1.113889 5.698019 2.765126 6.540752 2.773741 2.161140 8.008143 4.212217 2.864344 3.955518 4.029538 8.989996 4.095323 4.920408 4.985363 3.903081 0.000000 3.046264 2.500147 2.537285 3.330140 2.187829 2.823411 1.114468 4.347244 3.473004 5.041881 2.717254 2.178208 6.541334 2.529812 4.123785 4.457659 4.202047 7.464024 5.446108 5.705307 6.125568 2.653079 1.751833 0.000000 2.770500 5.748241 4.338055 4.114257 4.426836 2.177067 4.902187 1.110674 5.083989 2.173997 5.266300 4.709187 2.769034 3.493152 6.487201 4.711054 5.891496 4.184568 7.378136 5.884247 7.124336 2.574411 6.004411 4.892825 0.000000 2.907423 5.180871 3.782113 2.873301 4.629813 2.184079 5.167042 1.109900 5.632309 2.177016 4.966768 5.426148 2.749010 2.777171 6.952640 5.613045 5.562443 4.175726 8.024001 6.901644 8.005546 3.120990 6.221783 4.850936 1.771745 0.000000 4.454733 6.058990 2.831969 3.415063 5.689692 2.751348 5.514568 2.183423 6.876653 1.109737 6.198328 5.458007 2.178189 2.703291 8.122331 7.013127 7.230732 2.764345 9.285927 8.339477 9.386940 3.036720 6.534442 4.890009 3.097668 2.556249 0.000000 4.377007 6.570375 3.574694 4.520033 5.547219 2.766797 5.300238 2.182579 6.454321 1.107268 6.457658 4.784750 2.177328 3.457878 7.749007 6.328404 7.496336 2.759318 8.753518 7.531859 8.663427 2.509316 6.361707 4.966365 2.533162 3.098036 1.762112 0.000000 3.725235 4.843251 4.967079 5.825521 2.801418 3.998684 2.186522 5.161567 2.653473 5.905713 4.264317 1.097301 7.220654 4.800854 3.305973 2.885127 5.265166 8.168302 4.025528 3.689477 4.196551 3.262541 2.580045 3.106339 5.050902 5.988538 6.281254 5.429133 0.000000 3.105382 4.649272 3.523159 4.661313 2.925333 2.601926 2.190336 3.718596 3.509549 4.234377 4.300141 1.101141 5.614112 3.433745 4.527436 3.707967 5.499856 6.480528 5.487398 4.837817 5.625271 1.630655 3.092941 2.525822 3.800275 4.653259 4.558994 3.724819 1.773719 0.000000 4.409176 4.847306 4.113869 5.555468 3.507249 4.045835 2.167945 5.340308 3.966920 5.732102 4.701932 1.097975 7.180406 4.387195 4.486659 4.511149 6.007481 7.892476 5.406039 5.428724 5.830172 3.158537 2.443937 2.534341 5.540765 6.210690 5.837529 5.163550 1.769425 1.764917 0.000000 5.318081 7.539280 5.150153 4.800537 6.998894 4.181733 7.287333 2.769771 7.956502 2.177303 7.439656 7.233285 1.108010 4.586143 9.317916 7.761328 8.078657 2.166810 10.336424 8.965558 10.182862 4.727699 8.373081 6.868623 3.107321 2.519014 2.540149 3.095205 7.825865 6.264090 7.836080 0.000000 5.248821 7.955896 5.597802 5.642415 6.880660 4.191021 7.125878 2.766094 7.589602 2.178696 7.654923 6.738793 1.107600 5.070224 8.989968 7.141683 8.313403 2.167489 9.855352 8.211783 9.512936 4.407180 8.238627 6.924336 2.536616 3.064173 3.097565 2.547457 7.157344 5.684793 7.348319 1.768740 0.000000 4.431135 3.484010 6.335436 6.166759 2.688482 5.644745 3.066556 6.959786 2.170638 8.139787 2.804713 3.979940 9.455807 5.902133 1.089353 3.411781 3.103100 10.655880 2.150379 3.878062 3.404883 5.606881 2.480006 3.895708 7.024544 7.281678 8.301967 8.101283 3.746539 4.853545 4.540364 9.683567 9.508980 0.000000 2.565787 5.090503 5.864473 5.653972 2.809529 3.784205 3.725349 4.315098 2.177860 5.571199 4.042549 3.544556 6.476344 5.064255 3.423546 1.091311 4.297729 7.787869 3.888969 2.147056 3.404211 3.724329 4.429364 4.531174 3.740899 4.817176 6.265695 5.491889 3.078508 3.415156 4.601854 6.824983 6.114436 4.331940 0.000000 3.921671 2.553743 6.051031 4.499820 3.522789 5.292183 4.685107 6.165363 4.029817 7.529526 2.152652 6.035900 8.550330 5.167535 4.215200 4.951639 1.100381 9.905146 5.224125 5.833218 5.953999 6.007292 4.798943 4.795001 6.455807 5.840900 7.537397 8.030156 6.262797 6.350563 6.848167 8.308283 8.754600 3.978584 5.298941 0.000000 4.028595 3.004908 6.558532 5.497193 3.036046 5.601639 4.207879 6.633863 2.920956 8.029326 2.156432 5.416132 9.143523 5.770484 2.684182 3.909336 1.100665 10.505501 3.533185 4.530748 4.377965 6.043349 4.101748 4.699296 6.731467 6.568126 8.178294 8.321848 5.373532 5.938354 6.226051 9.086445 9.211713 2.518895 4.570986 1.767821 0.000000 2.899398 3.197103 6.025772 4.669185 2.789515 4.614441 4.270144 5.344137 2.894532 6.830744 2.177868 5.314289 7.772091 5.011436 3.432213 3.447138 1.099535 9.208712 4.297604 4.308509 4.677192 5.253833 4.612022 4.669931 5.353874 5.147264 7.092890 7.248583 5.330367 5.512718 6.290237 7.633095 7.772591 3.676499 3.718282 1.776524 1.761741 0.000000 7.373424 9.629580 6.587919 6.891904 8.918256 5.989429 8.926665 4.705827 9.812445 3.489138 9.570059 8.537462 2.177838 6.395153 11.181936 9.505873 10.355170 1.095701 12.143145 10.627520 11.895404 6.149429 10.007469 8.496640 4.868365 4.848826 3.772848 3.772956 9.119603 7.471024 8.931296 2.502290 2.507343 11.582384 8.516765 10.669753 11.316362 9.932260 0.000000 6.823301 8.608242 5.233583 5.789848 8.189290 5.210705 8.005327 4.223547 9.271935 2.795837 8.738629 7.734215 2.183171 5.260256 10.570416 9.208907 9.686152 1.096713 11.658971 10.447647 11.608288 5.359356 9.029382 7.407213 4.756007 4.414458 2.574239 3.112934 8.481716 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3.210586 4.404006 1.554342 4.621234 0.000000 2.850769 3.581753 5.900192 5.306084 1.537454 4.377722 2.550059 5.510865 0.000000 4.219538 6.324322 3.323252 3.890077 5.634626 2.587671 5.541559 1.547808 6.854187 0.000000 2.767497 1.259516 4.242365 3.411902 1.556992 3.623225 2.564052 5.010673 2.542270 6.158708 0.000000 3.388967 4.327416 4.846069 5.497863 2.604168 3.595918 1.540510 4.702291 3.083340 5.539959 3.967247 0.000000 5.313386 7.776991 4.809862 5.116307 6.932379 3.958864 6.938294 2.563509 8.020965 1.546111 7.511857 6.780017 0.000000 2.916835 3.414833 1.266842 1.379591 3.603070 1.539111 3.700946 2.556607 5.088923 3.062644 3.513432 4.536012 4.506633 0.000000 4.179510 3.774523 6.749212 6.224900 2.526271 5.578151 3.192379 6.828483 1.422789 8.113816 2.977521 3.854631 9.351204 6.070489 0.000000 3.082559 4.883099 6.722340 6.013420 2.612734 4.795610 3.558720 5.600558 1.416183 7.026332 3.753315 3.567932 7.985380 5.798138 2.439321 0.000000 3.315847 2.427817 5.307270 3.839547 2.645394 4.529516 3.975546 5.670242 3.032848 6.946740 1.526289 5.240531 8.152875 4.398748 3.346780 3.962998 0.000000 6.707318 8.820342 5.446903 6.136920 8.190634 5.157053 8.012766 3.945214 9.359711 2.569976 8.714759 7.825659 1.543836 5.461522 10.646234 9.401182 9.446834 0.000000 5.291895 5.143474 8.136522 7.545081 3.841633 6.825200 4.462849 7.969821 2.465191 9.306195 4.327876 4.833020 10.462777 7.424228 1.410357 2.823126 4.424189 11.799862 0.000000 4.476706 6.005435 8.116550 7.373083 3.899191 6.203638 4.732957 6.948171 2.459036 8.377030 4.894428 4.608656 9.264231 7.205126 2.814926 1.414398 4.906278 10.692271 2.440073 0.000000 5.418911 6.121510 8.747375 8.053492 4.386791 7.097541 5.110119 8.027919 2.852374 9.428951 5.134411 5.160484 10.430086 7.923352 2.448371 2.453951 5.106854 11.827037 1.414789 1.412227 0.000000 2.485834 4.117264 2.540688 3.349478 3.128315 1.100999 2.726687 2.186376 4.407490 2.832244 3.928882 2.849496 4.248726 2.139617 5.533902 4.869852 5.083181 5.287457 6.768903 6.239587 7.076962 0.000000 3.870676 2.757145 4.728869 5.189956 2.145938 4.232288 1.107960 5.700747 2.770774 6.574365 2.761374 2.176581 8.003066 4.517999 2.879733 3.964050 4.153271 9.028622 4.106114 4.928543 4.995115 3.764385 0.000000 3.096875 2.574593 3.046243 3.853772 2.178620 2.742207 1.104544 4.238599 3.497527 4.938323 2.731826 2.199114 6.422295 2.923477 4.146128 4.506492 4.225501 7.375084 5.477901 5.757183 6.172201 2.219815 1.753660 0.000000 2.845081 5.985936 4.280124 4.172205 4.528074 2.172449 4.737868 1.107943 5.394818 2.179116 5.415632 4.498117 2.774618 3.499244 6.775713 5.231823 6.056947 4.218435 7.790177 6.493383 7.674819 2.508301 5.845650 4.571337 0.000000 2.932684 5.623457 3.808915 2.986764 4.741380 2.191837 5.257891 1.108337 5.782538 2.184553 5.129276 5.513421 2.807559 2.833421 7.101399 5.821009 5.502288 4.242774 8.214787 7.138226 8.236807 3.099548 6.305951 4.916416 1.781776 0.000000 4.598690 6.123282 2.769769 3.429258 5.875116 2.847328 5.788068 2.190823 7.222728 1.106613 6.132386 6.035748 2.181559 2.719572 8.399620 7.566705 6.901188 2.795576 9.668770 8.956905 9.923049 3.200547 6.744894 5.030877 3.099013 2.537643 0.000000 4.517191 6.410147 3.339850 4.464056 5.666671 2.798047 5.277750 2.183757 6.883845 1.108650 6.331707 5.091311 2.183585 3.365032 8.089723 7.100195 7.313916 2.803904 9.277541 8.430879 9.435337 2.591841 6.271970 4.646734 2.542083 3.098679 1.769775 0.000000 3.840889 4.864013 5.883098 6.306386 2.901119 4.460867 2.199629 5.485446 2.788205 6.446180 4.338066 1.104293 7.596026 5.470539 3.409086 3.050450 5.443025 8.708972 4.125529 3.834632 4.315565 3.834231 2.520697 3.118653 5.140160 6.219086 7.008404 6.041786 0.000000 2.949668 4.782462 4.655973 5.234440 2.877234 3.016764 2.204266 3.853452 3.445511 4.708086 4.303927 1.105656 5.834231 4.231835 4.502102 3.618757 5.463216 6.929309 5.457171 4.755796 5.570921 2.285796 3.109615 2.610352 3.502362 4.711092 5.343234 4.288730 1.780802 0.000000 4.348557 4.858517 5.011984 6.079975 3.546138 4.176898 2.180815 5.248800 4.093073 5.821499 4.743209 1.104785 7.075616 4.973788 4.672361 4.628652 6.123997 7.945113 5.611167 5.576337 6.017675 3.237535 2.526376 2.500240 5.087176 6.168146 6.279097 5.186182 1.787447 1.789221 0.000000 5.399588 7.930482 5.156449 4.992870 7.155328 4.253334 7.382859 2.786921 8.210425 2.180176 7.600348 7.365924 1.109450 4.681953 9.555049 8.136638 8.044818 2.181331 10.651131 9.401260 10.588207 4.786265 8.451852 6.896884 3.090333 2.572821 2.539099 3.096880 8.139654 6.429739 7.783526 0.000000 5.338950 8.160790 5.486752 5.760340 6.992497 4.226568 6.994912 2.788258 7.921808 2.182124 7.769963 6.617754 1.109366 5.089573 9.291452 7.712959 8.410955 2.182092 10.305157 8.909790 10.140683 4.406238 8.084262 6.626036 2.538501 3.136770 3.096066 2.538387 7.327990 5.587776 6.933701 1.775927 0.000000 4.566835 3.179306 6.484500 6.092187 2.699951 5.714052 3.123177 7.100804 2.185684 8.282063 2.711117 4.083266 9.620479 5.950239 1.097711 3.436761 3.251285 10.837512 2.170613 3.912567 3.438407 5.636208 2.521233 3.913077 7.196623 7.395056 8.440945 8.226283 3.834229 4.865933 4.744083 9.845719 9.669566 0.000000 2.583507 5.218095 6.437084 5.704535 2.843638 4.266835 3.763104 4.821979 2.176813 6.267773 4.082820 3.587661 7.098957 5.447612 3.434726 1.094731 4.314704 8.544913 3.917769 2.175719 3.441893 4.412506 4.424422 4.568978 4.333075 5.023549 6.898658 6.396281 3.248922 3.299782 4.665751 7.229409 6.760081 4.346553 0.000000 3.817660 2.644122 5.159709 3.431079 3.474158 4.725312 4.688080 5.776787 4.091165 6.945196 2.159779 6.023096 8.125388 4.281721 4.423567 4.982349 1.103532 9.357157 5.501643 5.960037 6.191035 5.409420 4.903631 4.707056 6.325542 5.472087 6.743561 7.415565 6.356127 6.177181 6.848987 7.922117 8.510983 4.214669 5.211338 0.000000 4.260029 2.852471 6.208303 4.872795 3.237288 5.533435 4.457699 6.728101 3.243115 8.004161 2.154698 5.726986 9.232654 5.396342 3.080998 4.227904 1.106342 10.522629 3.968581 4.911259 4.809021 5.983575 4.377909 4.831419 7.065313 6.594842 7.961117 8.316329 5.780610 6.106788 6.576525 9.144185 9.464426 2.856321 4.807374 1.778313 0.000000 2.942574 3.326238 5.714576 4.092509 2.734195 4.481497 4.249270 5.412459 2.826009 6.817981 2.200747 5.277913 7.886858 4.649087 3.416169 3.380272 1.100936 9.274839 4.323424 4.293686 4.704280 5.116024 4.598686 4.627992 5.653122 5.155627 6.906321 7.254195 5.377166 5.339507 6.270642 7.716866 8.039812 3.664109 3.606694 1.809631 1.787751 0.000000 7.515587 9.824782 6.519802 7.047510 9.098829 6.093515 8.986832 4.761261 10.198119 3.534625 9.654684 8.733053 2.203297 6.464239 11.522466 10.130677 10.307762 1.105463 12.629763 11.376413 12.569289 6.266683 10.025040 8.401112 4.899465 4.931255 3.813299 3.820847 9.563370 7.784964 8.878720 2.528388 2.529470 11.772105 9.215475 10.211272 11.394216 10.060740 0.000000 6.984274 8.715508 5.168679 5.888468 8.394260 5.328497 8.224427 4.269743 9.667420 2.833445 8.732487 8.221905 2.197539 5.314635 10.901543 9.842899 9.446176 1.106104 12.122665 11.182651 12.256834 5.532350 9.193561 7.477997 4.786167 4.459782 2.606250 3.163291 9.169320 7.411478 8.325058 2.546977 3.108029 10.996944 9.047032 9.239930 10.523290 9.370381 1.787647 0.000000 6.938893 8.928159 5.501026 6.556223 8.256912 5.308583 7.877962 4.272010 9.424062 2.836092 8.882855 7.557198 2.198002 5.680086 10.671877 9.495648 9.763003 1.106169 11.820120 10.772444 11.872230 5.206981 8.856786 7.229301 4.449567 4.810124 3.154697 2.617281 8.455102 6.692086 7.534047 3.107852 2.548245 10.840475 8.676407 9.753471 10.805720 9.640992 1.787456 1.784405 0.000000 6.279916 5.628385 8.861762 8.318330 4.699042 7.743102 5.191739 8.956668 3.453725 10.259502 4.976644 5.631434 11.463675 8.225632 2.173192 3.918861 5.032847 12.773308 1.095768 3.435916 2.181413 7.655468 4.639302 6.162383 8.823684 9.206385 10.570313 10.203110 4.925641 6.363321 6.293087 11.661888 11.337855 2.491811 5.013501 6.051959 4.380131 5.077910 13.629972 13.059953 12.771800 0.000000 5.026466 6.986042 8.830051 8.040074 4.783497 6.748801 5.602168 7.286520 3.446465 8.718513 5.837995 5.286253 9.451254 7.872019 3.910771 2.174503 5.775036 10.900057 3.435560 1.095871 2.177817 6.808436 5.895877 6.600925 6.699387 7.438928 9.388156 8.798705 4.487700 5.266885 6.238008 9.559503 8.989587 5.008414 2.496787 6.782086 5.839735 5.033752 11.498378 11.470392 10.999265 4.345557 0.000000 6.468401 7.160250 9.841818 9.125561 5.482104 8.165979 6.162529 9.047165 3.947965 10.455806 6.191280 6.126857 11.409201 9.014887 3.442272 3.447533 6.073431 12.816703 2.183119 2.181466 1.095592 8.135276 5.993439 7.236136 8.640702 9.239668 10.980291 10.456479 5.207906 6.536232 6.929723 11.557890 11.069602 4.343045 4.346768 7.137445 5.682820 5.646349 13.528826 13.279574 12.856506 2.517529 2.513916 0.000000 2.705065 3.520606 3.233427 1.021189 3.682501 2.632323 4.546612 3.243033 4.870101 4.240280 3.185108 5.539360 5.328738 2.089577 5.846140 5.443972 3.283234 6.518581 7.084437 6.757387 7.485828 3.633379 5.290182 4.158919 4.051533 2.801655 3.976708 4.907578 6.213063 5.234165 6.275019 5.082188 5.848317 5.844064 5.108728 2.904253 4.366599 3.327557 7.348887 6.380168 7.010039 7.898899 7.372057 8.530406 0.000000 4.132972 3.588343 2.567282 1.019483 4.660176 3.415452 5.129759 4.119814 6.035016 4.576005 3.865170 6.272093 5.767652 2.070104 6.807798 6.852948 4.202524 6.626744 8.144401 8.183822 8.762628 4.180369 5.709342 4.423020 5.130960 3.861563 3.913978 5.133468 7.101370 6.104844 6.777519 5.603770 6.521059 6.539823 6.626764 3.577178 5.139508 4.627358 7.539997 6.219921 7.062593 8.834099 8.899863 9.828888 1.767643 0.000000 0.5191843 0.1488588 0.1331556 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= 253 254 255 257 257 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 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= 16290 NPrTT= 80715 LenC2= 14143 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.74D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1264.27083773298 -1264.16759726490 0.103240468077 -1264.60775425740 -0.440156992496 -1264.57020818760 0.037546069795 -1264.77889454429 -0.208686356689 -1264.82421524048 -0.045320696188 -1264.82529330415 -0.001078063672 -1264.82580941454 -0.000516110394 -1264.82582797312 -0.000018558577 -1264.82583072524 -0.000002752118 -1264.82596460716 -0.000133881921 -1264.82596804936 -0.000003442200 -1264.82596782899 0.000000220376 -1264.82596811215 -0.000000283169 -1264.82596811797 -0.000000005810 -1264.82596811829 -0.000000000321 -1264.82596811829 -0.000000000009 -1264.82596811838 -0.000000000083 -1264.82596812 18 1.260490331111e+03 -6.806007325562e+03 2.359880077835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40783728e-01 -7.39659946e-01 1.17802386e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 7 6 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 1 1 1 -0.003262952 -0.020407755 0.040632104 -0.031109078 0.061752134 -0.038007655 -0.018604174 0.005517801 -0.066493941 0.001229711 -0.004982704 0.000752511 0.013640002 0.009244034 -0.011656708 -0.004090893 -0.004691502 -0.017301844 -0.006315195 0.011708994 -0.012936399 -0.006792989 -0.004395111 0.004781886 -0.001163165 0.002015677 0.000046192 -0.001534449 0.003034664 0.000395974 0.030249634 -0.043884083 0.022241233 0.000111158 -0.007621596 -0.005307245 -0.000027285 -0.000094959 0.001261219 0.003955615 0.007364961 0.047391088 -0.000756980 0.003329670 -0.002267268 -0.002329120 -0.008501403 0.003412578 0.007129197 0.006106399 0.019425734 -0.005383988 -0.001817422 0.001265089 0.009237602 0.003636360 -0.003658430 -0.001129348 -0.008936350 0.003551442 0.009423796 -0.005425535 0.002121313 -0.008720853 0.012718689 0.014820195 -0.000571091 -0.002101299 0.003955725 0.005142531 -0.004254590 0.002698167 0.000790070 0.000794335 -0.002467071 0.000630565 0.000663483 -0.001810653 -0.000218336 -0.000777496 0.001785681 0.000964707 -0.001787482 0.000241328 0.003636584 -0.002559651 0.000992647 0.002374800 -0.002789691 -0.001896791 -0.000744922 0.001253945 -0.004257929 0.000464644 0.001241455 0.000014970 0.001199311 -0.000941972 -0.000110774 -0.000088813 0.004994113 -0.002296151 -0.002427645 0.002890317 0.000395427 -0.002431106 0.002429472 -0.002040897 0.002505946 -0.001309781 -0.002005583 -0.000360501 -0.004626356 0.000003358 -0.005138690 -0.002872179 0.003491323 -0.001589508 0.005507794 -0.002216714 0.002186213 -0.004305521 -0.004640997 0.004082217 0.001747083 -0.001254888 -0.000142816 -0.004120237 0.001731374 0.004262950 -0.002688960 0.001046379 0.005731685 -0.005803441 0.010737603 -0.004015041 0.003745697 -0.006564601 0.066493941 0.012670541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.85511097588 -1264.85514543086 -0.000034454975 -1264.85514547696 -0.000000046107 -1264.85514554505 -0.000000068088 -1264.85514559628 -0.000000051231 -1264.85514560210 -0.000000005818 -1264.85514560228 -0.000000000174 -1264.85514560226 0.000000000014 -1264.85514560227 -0.000000000009 -1264.85514560 9 1.259222191006e+03 -6.720458090973e+03 2.317891782674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.093780 -18.760429 -18.733527 -14.020523 -10.005384 -9.996943 -9.962453 -9.946692 -9.931397 -9.916452 -9.915757 -9.915556 -9.915173 -9.912882 -9.910855 -9.901808 -9.901218 -9.892010 -9.891354 -9.883249 -9.879757 -7.694294 -5.717528 -5.712812 -5.703871 -0.958026 -0.945077 -0.828847 -0.795476 -0.759482 -0.739101 -0.702784 -0.686068 -0.684242 -0.674692 -0.653880 -0.627225 -0.597309 -0.565508 -0.556952 -0.551575 -0.533292 -0.521584 -0.518062 -0.492408 -0.484945 -0.454594 -0.431760 -0.430718 -0.423585 -0.411897 -0.405867 -0.402741 -0.397323 -0.391895 -0.387732 -0.381105 -0.379342 -0.366720 -0.361257 -0.353041 -0.348849 -0.343450 -0.338989 -0.330655 -0.326983 -0.321688 -0.318458 -0.313996 -0.311583 -0.304722 -0.303045 -0.294644 -0.289316 -0.279779 -0.278407 -0.273453 -0.236397 -0.234223 -0.231545 -0.222421 -0.204629 -0.193180 -0.078838 -0.052928 -0.047619 -0.037729 0.000445 0.014123 0.049723 0.079153 0.085584 0.086508 0.091307 0.096884 0.102338 0.106232 0.112873 0.119471 0.121915 0.128571 0.131838 0.135027 0.137245 0.137797 0.145529 0.151306 0.157187 0.159375 0.161578 0.163789 0.165462 0.174759 0.180255 0.181848 0.186281 0.186932 0.192752 0.194942 0.203949 0.206232 0.211848 0.216878 0.224271 0.230162 0.232745 0.241456 0.246982 0.250173 0.258620 0.261817 0.267373 0.273723 0.277264 0.280087 0.282775 0.292056 0.297415 0.310585 0.312529 0.323945 0.326722 0.331742 0.335247 0.341287 0.345271 0.351074 0.352522 0.360863 0.367364 0.381647 0.389291 0.394334 0.402327 0.406150 0.412923 0.415394 0.421496 0.424338 0.431788 0.439242 0.447211 0.454965 0.465583 0.467721 0.474971 0.476849 0.489438 0.497804 0.500527 0.513661 0.516195 0.525241 0.545114 0.546942 0.562774 0.568295 0.581456 0.593285 0.603322 0.619316 0.622755 0.630451 0.644513 0.652242 0.669350 0.673550 0.696908 0.725272 0.742135 0.745479 0.761950 0.798216 0.806599 0.827973 0.847236 0.858309 0.864466 0.889747 0.907790 0.912442 0.918603 0.925744 0.936710 0.945222 0.951902 0.959283 0.984544 0.987197 0.994606 1.010969 1.019679 1.034102 1.041468 1.061645 1.076999 1.083624 1.091480 1.100155 1.110153 1.111878 1.129176 1.137677 1.153515 1.157888 1.161860 1.178660 1.190225 1.198639 1.203316 1.220520 1.241208 1.262123 1.283575 1.291126 1.320332 1.360469 1.410044 1.447306 1.501891 1.507729 1.729833 1.765551 5.183188 5.238642 5.371482 7.493960 22.315198 22.422737 22.484088 22.522696 22.546186 22.550456 22.585159 22.599739 22.620039 22.632560 22.639775 22.663298 22.673898 22.677427 22.685660 22.701429 22.771817 31.458324 41.560541 41.579249 191.745419 121.096112 29.116392 29.117319 22.045703 15.957794 15.956439 15.957936 15.956696 15.954904 15.955401 15.954250 15.955681 15.956238 15.954383 15.957531 15.957173 15.954752 15.958943 15.957801 15.957094 15.957656 18.393493 17.453339 17.461115 17.472418 2.625222 2.489416 2.128686 1.487722 1.566102 1.428205 1.484770 1.430912 1.579479 1.608026 1.667047 1.474675 1.821656 1.508156 1.471759 1.471787 1.506506 1.507008 1.350787 1.333350 1.185762 1.388003 1.079350 1.238872 1.380991 1.248405 1.136341 1.436936 1.142033 1.266946 1.104991 1.189834 1.294507 1.211909 1.617127 1.507255 1.512647 1.498299 1.398091 1.009208 1.334604 1.336790 1.580424 1.369088 1.422316 1.203679 1.411428 1.258816 1.210888 1.234445 1.356210 1.739552 1.217336 1.327611 1.893255 1.986441 2.280642 2.242231 2.141587 1.474220 1.472060 2.079494 2.070057 2.197198 1.330760 1.425914 1.182139 1.265621 1.096902 1.105248 1.222687 1.168387 1.209353 1.215349 1.075860 1.140345 1.153230 1.283292 1.175244 1.149446 1.242360 1.237492 1.108559 1.117700 1.196444 1.259661 1.223900 1.406712 1.088816 1.212818 1.258009 1.397862 1.346896 1.430908 1.149392 1.458591 1.383924 1.299186 1.297424 1.529384 1.395128 1.443623 1.430609 1.536216 1.505900 1.315423 1.526396 1.323778 1.231621 1.406762 1.449394 1.473435 1.524375 1.373320 1.447007 1.639749 1.501381 1.789941 1.822578 1.623286 1.605030 1.791200 1.702643 1.992036 1.748939 1.812987 2.001674 2.033489 1.992680 1.979186 2.090175 1.898116 1.919623 1.634461 2.258786 2.136709 2.335717 1.857303 2.619032 2.522786 2.300065 2.566338 2.185059 2.199825 2.021421 2.312757 2.552578 1.952037 2.237520 2.164252 2.109698 2.009240 1.957778 2.325087 2.552628 2.762922 2.446407 2.323737 2.063080 1.997274 2.165222 2.239261 2.696597 2.417046 2.445960 2.626866 2.542292 2.608160 2.679182 2.673821 2.839116 2.956095 2.705738 2.844450 2.917453 2.863737 2.852164 2.984967 3.054129 2.928764 2.973957 2.940443 3.102667 3.016324 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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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 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|46 H 1S|2S 0.74108 1.22729 0.97876 1.00714 1.06946 0.88854 1.78826 1.80740 1.79827 0.21279 0.21015 0.21165 0.56502 0.80511 0.68811 0.34573 0.87469 0.64891 1.13254 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0.88485 0.82573 0.13738 0.11068 0.02311 1.17437 0.81402 0.75090 0.55295 0.91346 0.89130 0.81291 0.02084 0.22506 0.24099 1.17438 0.81400 0.75126 0.56504 0.94230 0.87081 0.80148 0.12661 0.12938 0.21746 1.17420 0.81427 0.72613 0.71062 0.92359 0.93609 0.87570 0.21971 0.21988 0.16415 1.17426 0.81436 0.72474 0.68669 0.87553 0.91889 0.90609 0.15596 0.23155 0.20828 1.17441 0.81411 0.75441 0.53830 0.93234 0.87422 0.79893 0.11607 0.06154 0.18351 1.17442 0.81411 0.75473 0.53453 0.91191 0.88962 0.80156 -0.04130 0.17792 0.21727 1.17442 0.81415 0.75520 0.54114 0.93406 0.87191 0.79638 0.10686 0.07383 0.17347 0.50955 0.19138 0.51069 0.25579 0.51145 0.22184 0.51090 0.26777 0.51168 0.27348 0.51294 0.26090 0.51220 0.29230 0.51011 0.25500 0.51063 0.27256 0.51039 0.26585 0.51401 0.29248 0.51419 0.29251 0.51599 0.23348 0.51299 0.22970 0.50527 0.25805 0.50268 0.24322 0.50734 0.23998 0.51132 0.27358 0.51052 0.27473 0.51069 0.27651 0.51578 0.25455 0.51573 0.25611 0.51554 0.25303 0.48663 0.18898 0.48753 0.17612 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 S O O N C 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 H H H 0.131643 -0.192070 -0.249802 -0.587201 -0.370602 -0.564638 -0.394571 -0.359141 0.521410 -0.345276 0.223241 -0.700341 -0.351806 0.250034 -0.396799 -0.392712 -0.764330 -0.696337 -0.247845 -0.234764 -0.241430 0.299073 0.233518 0.266703 0.221328 0.214841 0.226162 0.195500 0.234897 0.216809 0.223757 0.193502 0.193303 0.250529 0.257312 0.236682 0.254095 0.252682 0.215101 0.214749 0.212793 0.229669 0.228158 0.231433 0.324391 0.336353 0.00000 7.78247812e-01 -8.60308610e-01 1.42718279e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9781 -2.1867 3.6275 4.6748 -125.3476 -135.9236 -137.0514 3.5528 -7.8742 10.3015 7.4266 -3.1493 -4.2772 3.5528 -7.8742 10.3015 156.9661 0.2754 -19.2881 27.7631 -17.8889 19.4112 29.5610 -1.9653 37.3579 -30.3831 -8282.7143 -1891.3530 -963.0947 -87.2410 -138.9387 -181.1766 106.7759 -83.1559 65.2392 -1703.6776 -1674.7626 -477.7487 3.0722 -16.8913 -17.0618 0 -1264.8551456 5.857E-9 1.343E-5 5.5214755,-2.3414569,-3.1800187,2.6413959,-5.8542699,7.6588804 C01 [X(C17H25N1O2S1)] 0.7782478 -0.8603086 1.4271828 @ 0.000018821 0.000009912 -0.000006619 -0.000018745 0.000025073 -0.000020645 -0.000019054 0.000003050 -0.000045072 -0.000030570 -0.000007811 -0.000020569 -0.000034168 -0.000028046 0.000047994 -0.000004962 0.000024446 -0.000019270 0.000004132 0.000020340 -0.000017318 -0.000003866 -0.000017881 0.000026221 0.000007808 0.000033344 -0.000018479 0.000013368 0.000002756 -0.000010103 0.000049142 -0.000025874 -0.000012510 0.000008827 -0.000025148 -0.000002970 -0.000002316 -0.000003897 0.000007795 0.000023471 -0.000001547 0.000030637 -0.000008493 -0.000001799 0.000004548 0.000010332 -0.000020024 0.000014709 -0.000034686 -0.000002849 0.000025715 -0.000008896 -0.000000607 0.000000756 0.000008666 -0.000000163 0.000001480 -0.000009810 0.000000487 0.000006214 0.000006486 0.000003534 0.000000824 -0.000004298 0.000000625 0.000004376 -0.000008025 0.000000826 0.000009064 -0.000004794 -0.000012832 -0.000008090 -0.000001738 -0.000001879 0.000001279 0.000003431 0.000006160 -0.000009169 -0.000001417 -0.000000353 0.000003541 -0.000000642 -0.000005936 0.000003621 -0.000005409 -0.000002503 -0.000003369 0.000002280 0.000003359 0.000005678 -0.000005289 -0.000008162 0.000003280 0.000001064 0.000002247 -0.000000048 0.000001522 0.000000477 0.000003407 0.000000714 -0.000001011 -0.000003079 0.000000830 0.000005617 -0.000000702 0.000006713 0.000008115 -0.000008999 0.000003570 0.000007451 -0.000009075 0.000005588 0.000008871 -0.000004998 0.000001144 -0.000002241 0.000003356 -0.000000212 -0.000002802 0.000001240 0.000002724 -0.000004269 0.000001947 0.000001100 0.000000855 -0.000000759 0.000002511 0.000003558 0.000006433 0.000002400 0.000003496 0.000003655 0.000011406 -0.000002490 0.000001942 0.000009341 0.000005527 0.000002127 282.25239999999985 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000271662 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31455.inp" -scrdir="/scratch/" chk=000271662-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271662 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 32 16 16 14 12 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 1 1 1 31.9720718 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 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 0 0 0 2 0 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 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| 0.000254 0.000069 0.068310 0.025509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.221299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.4890086751 268 616 268 83 83 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 0 282.25239999999985 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660304 0.000000 4.019075 3.796786 0.000000 3.168411 3.401982 2.329054 0.000000 1.958773 2.453951 4.369313 3.935714 0.000000 1.913017 3.943477 2.438523 2.479439 3.068861 0.000000 2.909921 2.792819 4.052593 4.472840 1.549830 3.193923 0.000000 2.768905 5.423673 3.349772 3.210586 4.404006 1.554342 4.621234 0.000000 2.850769 3.581752 5.900192 5.306084 1.537454 4.377722 2.550059 5.510866 0.000000 4.219538 6.324322 3.323252 3.890076 5.634626 2.587670 5.541559 1.547808 6.854187 0.000000 2.767497 1.259515 4.242364 3.411902 1.556992 3.623225 2.564052 5.010673 2.542270 6.158708 0.000000 3.388967 4.327415 4.846069 5.497862 2.604168 3.595918 1.540511 4.702290 3.083340 5.539958 3.967247 0.000000 5.313386 7.776992 4.809863 5.116307 6.932379 3.958865 6.938295 2.563509 8.020966 1.546111 7.511857 6.780017 0.000000 2.916834 3.414833 1.266842 1.379590 3.603071 1.539111 3.700946 2.556607 5.088923 3.062644 3.513432 4.536013 4.506634 0.000000 4.179510 3.774522 6.749212 6.224900 2.526271 5.578151 3.192378 6.828483 1.422790 8.113816 2.977521 3.854632 9.351204 6.070489 0.000000 3.082558 4.883099 6.722340 6.013420 2.612734 4.795610 3.558719 5.600557 1.416183 7.026331 3.753315 3.567932 7.985380 5.798138 2.439321 0.000000 3.315847 2.427817 5.307270 3.839547 2.645394 4.529516 3.975546 5.670242 3.032848 6.946740 1.526290 5.240532 8.152875 4.398748 3.346780 3.962998 0.000000 6.707317 8.820342 5.446903 6.136920 8.190634 5.157053 8.012766 3.945214 9.359710 2.569976 8.714759 7.825658 1.543836 5.461522 10.646233 9.401181 9.446834 0.000000 5.291895 5.143473 8.136521 7.545080 3.841633 6.825199 4.462848 7.969821 2.465191 9.306194 4.327876 4.833020 10.462777 7.424228 1.410357 2.823126 4.424189 11.799861 0.000000 4.476706 6.005434 8.116550 7.373082 3.899190 6.203638 4.732956 6.948171 2.459036 8.377030 4.894429 4.608656 9.264231 7.205126 2.814927 1.414398 4.906279 10.692270 2.440073 0.000000 5.418911 6.121510 8.747375 8.053492 4.386791 7.097541 5.110119 8.027919 2.852374 9.428951 5.134412 5.160484 10.430086 7.923352 2.448371 2.453951 5.106855 11.827036 1.414790 1.412227 0.000000 2.485833 4.117264 2.540688 3.349478 3.128315 1.100999 2.726687 2.186376 4.407490 2.832244 3.928881 2.849496 4.248726 2.139618 5.533901 4.869852 5.083181 5.287457 6.768902 6.239586 7.076962 0.000000 3.870675 2.757145 4.728869 5.189956 2.145938 4.232289 1.107959 5.700747 2.770774 6.574365 2.761373 2.176581 8.003067 4.518000 2.879732 3.964050 4.153271 9.028622 4.106113 4.928543 4.995115 3.764385 0.000000 3.096875 2.574592 3.046243 3.853772 2.178620 2.742207 1.104544 4.238600 3.497527 4.938323 2.731826 2.199115 6.422295 2.923478 4.146128 4.506492 4.225502 7.375084 5.477900 5.757183 6.172201 2.219815 1.753660 0.000000 2.845081 5.985936 4.280125 4.172205 4.528074 2.172450 4.737868 1.107943 5.394818 2.179116 5.415632 4.498117 2.774619 3.499245 6.775713 5.231823 6.056948 4.218435 7.790176 6.493383 7.674818 2.508301 5.845650 4.571337 0.000000 2.932684 5.623457 3.808915 2.986764 4.741380 2.191837 5.257891 1.108336 5.782537 2.184552 5.129276 5.513420 2.807559 2.833421 7.101399 5.821008 5.502288 4.242774 8.214786 7.138226 8.236807 3.099548 6.305951 4.916416 1.781776 0.000000 4.598689 6.123283 2.769770 3.429258 5.875116 2.847327 5.788068 2.190823 7.222728 1.106612 6.132386 6.035747 2.181559 2.719573 8.399619 7.566705 6.901189 2.795575 9.668769 8.956904 9.923049 3.200547 6.744894 5.030877 3.099013 2.537643 0.000000 4.517190 6.410147 3.339851 4.464057 5.666672 2.798047 5.277750 2.183757 6.883845 1.108650 6.331707 5.091311 2.183585 3.365033 8.089723 7.100194 7.313917 2.803904 9.277540 8.430878 9.435337 2.591841 6.271970 4.646735 2.542084 3.098679 1.769776 0.000000 3.840889 4.864013 5.883098 6.306386 2.901120 4.460868 2.199629 5.485446 2.788206 6.446180 4.338067 1.104293 7.596026 5.470540 3.409087 3.050450 5.443026 8.708972 4.125529 3.834632 4.315565 3.834231 2.520697 3.118654 5.140160 6.219086 7.008404 6.041786 0.000000 2.949668 4.782462 4.655973 5.234440 2.877234 3.016765 2.204266 3.853452 3.445512 4.708085 4.303927 1.105656 5.834231 4.231836 4.502102 3.618756 5.463216 6.929308 5.457171 4.755796 5.570921 2.285796 3.109615 2.610353 3.502362 4.711092 5.343234 4.288730 1.780803 0.000000 4.348557 4.858516 5.011984 6.079975 3.546138 4.176898 2.180815 5.248801 4.093073 5.821500 4.743209 1.104785 7.075616 4.973788 4.672361 4.628652 6.123997 7.945113 5.611166 5.576337 6.017674 3.237535 2.526376 2.500240 5.087176 6.168145 6.279097 5.186183 1.787447 1.789221 0.000000 5.399589 7.930483 5.156450 4.992870 7.155328 4.253334 7.382859 2.786921 8.210425 2.180176 7.600348 7.365924 1.109449 4.681953 9.555049 8.136638 8.044819 2.181330 10.651131 9.401260 10.588208 4.786265 8.451852 6.896885 3.090334 2.572821 2.539099 3.096880 8.139654 6.429739 7.783526 0.000000 5.338949 8.160790 5.486752 5.760340 6.992497 4.226569 6.994912 2.788258 7.921808 2.182124 7.769962 6.617754 1.109365 5.089573 9.291453 7.712959 8.410955 2.182092 10.305157 8.909790 10.140683 4.406238 8.084262 6.626037 2.538501 3.136769 3.096065 2.538387 7.327990 5.587776 6.933701 1.775926 0.000000 4.566835 3.179305 6.484499 6.092187 2.699951 5.714052 3.123176 7.100804 2.185684 8.282063 2.711117 4.083266 9.620480 5.950239 1.097710 3.436761 3.251285 10.837512 2.170612 3.912567 3.438406 5.636208 2.521233 3.913077 7.196623 7.395056 8.440945 8.226283 3.834230 4.865934 4.744083 9.845720 9.669566 0.000000 2.583507 5.218095 6.437084 5.704535 2.843638 4.266835 3.763104 4.821978 2.176813 6.267773 4.082820 3.587660 7.098957 5.447612 3.434727 1.094732 4.314705 8.544912 3.917769 2.175719 3.441894 4.412506 4.424422 4.568978 4.333075 5.023548 6.898657 6.396281 3.248922 3.299782 4.665751 7.229409 6.760080 4.346553 0.000000 3.817660 2.644123 5.159709 3.431079 3.474159 4.725312 4.688080 5.776787 4.091166 6.945195 2.159780 6.023096 8.125389 4.281720 4.423568 4.982350 1.103533 9.357156 5.501643 5.960038 6.191036 5.409420 4.903632 4.707056 6.325542 5.472088 6.743561 7.415566 6.356128 6.177182 6.848987 7.922117 8.510983 4.214669 5.211339 0.000000 4.260029 2.852472 6.208303 4.872796 3.237288 5.533435 4.457699 6.728101 3.243115 8.004161 2.154699 5.726986 9.232655 5.396342 3.080997 4.227904 1.106342 10.522629 3.968581 4.911259 4.809020 5.983575 4.377909 4.831419 7.065314 6.594842 7.961117 8.316330 5.780610 6.106788 6.576524 9.144186 9.464426 2.856321 4.807375 1.778314 0.000000 2.942575 3.326237 5.714576 4.092508 2.734194 4.481497 4.249270 5.412458 2.826009 6.817980 2.200747 5.277912 7.886859 4.649086 3.416169 3.380272 1.100936 9.274838 4.323424 4.293687 4.704281 5.116024 4.598686 4.627992 5.653122 5.155627 6.906321 7.254195 5.377166 5.339507 6.270642 7.716866 8.039812 3.664109 3.606694 1.809631 1.787751 0.000000 7.515587 9.824783 6.519803 7.047510 9.098829 6.093516 8.986832 4.761261 10.198120 3.534626 9.654684 8.733053 2.203297 6.464239 11.522466 10.130677 10.307762 1.105463 12.629763 11.376413 12.569289 6.266684 10.025040 8.401112 4.899465 4.931256 3.813299 3.820847 9.563370 7.784965 8.878721 2.528388 2.529470 11.772106 9.215475 10.211272 11.394217 10.060740 0.000000 6.984274 8.715509 5.168680 5.888468 8.394261 5.328497 8.224427 4.269743 9.667420 2.833445 8.732487 8.221905 2.197539 5.314635 10.901543 9.842899 9.446176 1.106104 12.122665 11.182650 12.256834 5.532350 9.193561 7.477997 4.786168 4.459782 2.606250 3.163291 9.169320 7.411478 8.325058 2.546977 3.108028 10.996944 9.047031 9.239930 10.523290 9.370381 1.787647 0.000000 6.938893 8.928159 5.501027 6.556223 8.256912 5.308583 7.877962 4.272010 9.424062 2.836092 8.882854 7.557197 2.198001 5.680087 10.671877 9.495648 9.763003 1.106168 11.820119 10.772443 11.872229 5.206981 8.856786 7.229301 4.449567 4.810123 3.154697 2.617281 8.455102 6.692086 7.534048 3.107851 2.548245 10.840475 8.676407 9.753471 10.805720 9.640991 1.787456 1.784405 0.000000 6.279917 5.628385 8.861762 8.318331 4.699042 7.743102 5.191739 8.956669 3.453726 10.259502 4.976644 5.631435 11.463676 8.225632 2.173192 3.918862 5.032847 12.773308 1.095769 3.435917 2.181413 7.655468 4.639302 6.162383 8.823684 9.206385 10.570313 10.203110 4.925642 6.363321 6.293087 11.661889 11.337856 2.491811 5.013502 6.051960 4.380130 5.077911 13.629973 13.059953 12.771801 0.000000 5.026466 6.986041 8.830050 8.040074 4.783496 6.748801 5.602167 7.286519 3.446465 8.718513 5.837994 5.286252 9.451254 7.872018 3.910771 2.174503 5.775036 10.900056 3.435560 1.095871 2.177817 6.808435 5.895876 6.600925 6.699386 7.438928 9.388156 8.798705 4.487700 5.266885 6.238007 9.559503 8.989586 5.008413 2.496787 6.782086 5.839735 5.033752 11.498378 11.470392 10.999265 4.345557 0.000000 6.468401 7.160250 9.841818 9.125561 5.482104 8.165979 6.162528 9.047165 3.947965 10.455806 6.191281 6.126857 11.409202 9.014887 3.442273 3.447533 6.073431 12.816702 2.183120 2.181467 1.095592 8.135276 5.993438 7.236136 8.640702 9.239668 10.980291 10.456479 5.207907 6.536232 6.929723 11.557891 11.069602 4.343045 4.346768 7.137446 5.682820 5.646350 13.528826 13.279574 12.856506 2.517529 2.513916 0.000000 2.705065 3.520606 3.233427 1.021188 3.682500 2.632322 4.546611 3.243033 4.870100 4.240280 3.185108 5.539359 5.328739 2.089576 5.846139 5.443971 3.283234 6.518580 7.084436 6.757386 7.485827 3.633378 5.290181 4.158918 4.051533 2.801656 3.976708 4.907579 6.213062 5.234165 6.275018 5.082188 5.848317 5.844063 5.108727 2.904253 4.366599 3.327556 7.348888 6.380168 7.010039 7.898899 7.372056 8.530405 0.000000 4.132972 3.588343 2.567282 1.019483 4.660176 3.415452 5.129759 4.119814 6.035016 4.576005 3.865170 6.272093 5.767653 2.070104 6.807798 6.852948 4.202524 6.626744 8.144401 8.183823 8.762628 4.180369 5.709343 4.423020 5.130961 3.861564 3.913978 5.133469 7.101371 6.104845 6.777519 5.603771 6.521059 6.539823 6.626765 3.577178 5.139508 4.627357 7.539998 6.219921 7.062593 8.834100 8.899863 9.828889 1.767643 0.000000 C17H25NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:18,12,17,13,7,10,21,19,20,15,16,8,11,9,6,14,5,4,2,3,1/E:(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,19.1,20.1/rA:46SO1O1NCCCCC3CC3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6;s5;s8;s2s5;s7;s10;s3s4s6;s9;s9;s11;s13;s15;s16;s19s20;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5191843 0.1488588 0.1331556 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= 16290 NPrTT= 80715 LenC2= 14143 LenP2D= 43426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.74D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1264.30699824127 -1263.76705138307 0.539946858200 -1264.52067925313 -0.753627870057 -1264.63590586871 -0.115226615581 -1264.76679482774 -0.130888959031 -1264.84682011050 -0.080025282763 -1264.85275055150 -0.005930441001 -1264.85463832956 -0.001887778061 -1264.85478472838 -0.000146398823 -1264.85479222118 -0.000007492793 -1264.85516798444 -0.000375763257 -1264.85517058011 -0.000002595671 -1264.85516922395 0.000001356158 -1264.85517137374 -0.000002149789 -1264.85517147253 -0.000000098798 -1264.85517147860 -0.000000006070 -1264.85517147891 -0.000000000306 -1264.85517147893 -0.000000000020 -1264.85517147899 -0.000000000055 -1264.85517148 19 1.259222057866e+03 -6.720458121972e+03 2.317891883952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237778 IEndB= 237778 NGot= 402653184 MDV= 402504139 LenX= 402504139 LenY= 402431874 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652452 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.68D+02 5.52D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 8.71D+01 1.94D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.34D-01 4.58D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.44D-05 5.86D-04. 78 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.29D-08 1.23D-05. 7 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.64D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 9.99D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 640 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.903 8.260 199.180 5.822 12.935 166.221 426.959 13.405 385.293 13.468 74.568 327.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6943.900S 2018-03-15T17:14:01.000+01:00 -88.09377 -18.76044 -18.73353 -14.02053 -10.00539 -9.99695 -9.96247 -9.94669 -9.93140 -9.91645 -9.91575 -9.91555 -9.91517 -9.91288 -9.91086 -9.90181 -9.90122 -9.89201 -9.89136 -9.88325 -9.87976 -7.69428 -5.71752 -5.71280 -5.70386 -0.95804 -0.94508 -0.82886 -0.79547 -0.75948 -0.73910 -0.70278 -0.68607 -0.68424 -0.67469 -0.65388 -0.62722 -0.59731 -0.56551 -0.55695 -0.55157 -0.53329 -0.52159 -0.51806 -0.49242 -0.48495 -0.45459 -0.43176 -0.43072 -0.42359 -0.41190 -0.40586 -0.40274 -0.39732 -0.39190 -0.38773 -0.38110 -0.37934 -0.36672 -0.36126 -0.35304 -0.34885 -0.34345 -0.33899 -0.33065 -0.32698 -0.32169 -0.31846 -0.31399 -0.31158 -0.30472 -0.30304 -0.29464 -0.28932 -0.27978 -0.27841 -0.27345 -0.23640 -0.23422 -0.23154 -0.22242 -0.20463 -0.19318 -0.07884 -0.05293 -0.04761 -0.03773 0.00045 0.01412 0.04972 0.07915 0.08559 0.08651 0.09130 0.09688 0.10234 0.10623 0.11286 0.11947 0.12191 0.12857 0.13184 0.13502 0.13724 0.13780 0.14553 0.15131 0.15720 0.15937 0.16157 0.16379 0.16546 0.17475 0.18026 0.18185 0.18628 0.18693 0.19275 0.19494 0.20395 0.20623 0.21184 0.21688 0.22427 0.23016 0.23273 0.24145 0.24697 0.25018 0.25862 0.26182 0.26737 0.27372 0.27726 0.28009 0.28278 0.29205 0.29742 0.31060 0.31254 0.32395 0.32673 0.33176 0.33525 0.34130 0.34527 0.35108 0.35253 0.36086 0.36739 0.38166 0.38929 0.39435 0.40233 0.40615 0.41293 0.41540 0.42151 0.42435 0.43178 0.43924 0.44722 0.45496 0.46558 0.46772 0.47497 0.47685 0.48943 0.49780 0.50052 0.51366 0.51620 0.52521 0.54509 0.54695 0.56277 0.56828 0.58146 0.59326 0.60331 0.61932 0.62275 0.63046 0.64452 0.65225 0.66934 0.67354 0.69689 0.72527 0.74210 0.74548 0.76193 0.79822 0.80658 0.82796 0.84722 0.85831 0.86447 0.88974 0.90779 0.91244 0.91860 0.92574 0.93672 0.94522 0.95191 0.95929 0.98455 0.98719 0.99459 1.01096 1.01967 1.03410 1.04148 1.06164 1.07701 1.08362 1.09148 1.10015 1.11015 1.11188 1.12919 1.13768 1.15353 1.15789 1.16186 1.17866 1.19022 1.19864 1.20332 1.22052 1.24121 1.26212 1.28356 1.29114 1.32033 1.36046 1.41005 1.44731 1.50190 1.50774 1.72982 1.76555 5.18319 5.23864 5.37150 7.49397 22.31520 22.42274 22.48409 22.52269 22.54619 22.55046 22.58516 22.59974 22.62003 22.63256 22.63978 22.66330 22.67390 22.67743 22.68566 22.70142 22.77182 31.45831 41.56053 41.57925 191.74543 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 S O O N C 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 H H H 0.131768 -0.192049 -0.249829 -0.587267 -0.371035 -0.564571 -0.394310 -0.359267 0.521188 -0.345269 0.223294 -0.700352 -0.351802 0.250099 -0.396934 -0.392494 -0.764226 -0.696327 -0.247746 -0.234664 -0.241473 0.299089 0.233493 0.266690 0.221356 0.214860 0.226155 0.195500 0.234935 0.216824 0.223754 0.193497 0.193303 0.250555 0.257322 0.236642 0.254058 0.252664 0.215101 0.214745 0.212790 0.229625 0.228123 0.231444 0.324386 0.336356 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 S O O N C C C C C C C C C C C C C C C C C 0.131768 -0.192049 -0.249829 0.073475 -0.371035 -0.265482 0.105873 0.076950 0.521188 0.076386 0.223294 -0.024840 0.034998 0.250099 -0.146380 -0.135172 -0.020863 -0.053691 -0.018121 -0.006541 -0.010028 0.00000 -7.73019594e-01 -1.01012419e+00 -1.32815737e+00 2.80902724e+02 8.26043404e+00 1.99179901e+02 5.82236154e+00 1.29346019e+01 1.66221011e+02 -12.2533 -6.3803 -0.0021 -0.0017 -0.0017 4.6930 15.2455 23.9918 41.0640 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 4.1621 23.7505 40.6734 44.6897 48.9988 62.6838 71.7110 81.9198 87.8120 98.0692 107.6158 114.1199 137.6692 147.6092 169.7649 182.7699 203.0779 212.5734 224.9655 232.6189 254.6375 255.6265 296.7219 341.3445 350.3432 362.0903 387.0686 405.2344 408.8365 443.6794 458.7818 508.0603 524.3034 557.9524 567.6577 575.9833 586.8296 616.1745 637.3801 691.7257 709.2367 728.5807 735.8957 752.2870 771.4583 774.0482 814.0789 833.5612 859.9661 877.3645 897.2477 914.4736 933.9155 939.4459 984.2876 989.3758 994.0028 998.9035 1002.3864 1013.0997 1028.1452 1040.9716 1057.2900 1071.6565 1078.6055 1085.2816 1093.6789 1100.0678 1102.3790 1111.7862 1174.3474 1184.8802 1192.7361 1197.9425 1206.3831 1209.0063 1264.7941 1267.3593 1267.7344 1293.2322 1304.6567 1321.5603 1322.4846 1329.6907 1348.6838 1356.5182 1369.7417 1375.4020 1390.9160 1397.1971 1431.8592 1440.5507 1452.1091 1460.6032 1466.3176 1469.9318 1474.3077 1476.7612 1477.2931 1481.1332 1487.5331 1491.8651 1572.3032 1585.7393 1602.8171 1612.1199 1637.9975 2962.9647 2974.7391 2975.8444 2984.4769 2985.5833 2992.2851 2997.6229 3006.9867 3027.3420 3052.2907 3055.2224 3073.0608 3073.5189 3077.0442 3080.3755 3087.2577 3087.8890 3113.0936 3119.1238 3127.9209 3140.0995 3151.9390 3165.1834 3495.1292 3655.0152 5.5854 4.0029 3.1448 2.4067 2.6207 4.3496 4.9740 3.3035 1.2972 4.0994 3.2205 3.5707 2.8944 2.9967 3.2556 3.6234 2.7525 2.0881 1.6760 1.2932 3.5631 3.2758 2.7382 4.0276 3.9546 5.4802 4.6007 2.8771 3.7338 4.1388 3.5024 2.6995 3.7829 2.9940 2.5846 1.5784 1.1522 6.2696 3.6566 3.4043 1.7933 1.1228 2.0637 5.8882 2.0071 1.6011 1.5735 1.8450 1.2513 3.6904 1.8130 2.1074 1.5606 1.3535 1.3922 5.7715 1.7648 1.6337 2.4404 1.7214 2.3669 2.3697 2.0938 2.4233 1.7412 2.7108 1.9744 1.6863 1.7022 1.9925 1.0532 3.9210 1.3010 1.1444 1.4545 2.9346 1.2996 1.2707 1.2773 1.0928 1.1656 1.4240 1.3970 1.4474 2.1194 1.8623 1.2151 6.6905 1.2128 1.2085 2.1906 1.0684 1.0654 1.0809 1.0763 1.0998 1.0531 1.0653 1.0465 1.9981 1.0816 1.0594 1.4689 6.1135 7.8621 6.7850 3.6862 1.0589 1.0431 1.0525 1.0364 1.0607 1.0367 1.0646 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