Gaussian 09 GINC-KIMIK2065 CBGUSER 000266855 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2517999999998 0 1 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11588.inp" -scrdir="/scratch/" chk=000266855.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 000266855 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 32 16 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 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 3 4 5 14 9 32 7 10 7 8 23 24 25 26 9 27 28 11 29 11 12 13 15 30 16 31 17 18 16 33 34 19 35 20 36 21 37 21 38 22 39 40 41 1.4428 1.4614 1.7305 1.7233 1.4206 1.0015 1.4853 1.4474 1.5334 1.5265 1.1074 1.1148 1.1161 1.1143 1.5398 1.1104 1.1068 1.5206 1.1246 1.4074 1.4118 1.4076 1.392 1.0907 1.3936 1.0915 1.3995 1.4004 1.3995 1.089 1.0882 1.3947 1.0953 1.3937 1.0977 1.4062 1.0886 1.4068 1.0887 1.4911 1.0995 1.1016 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 1 7 7 7 7 8 8 23 5 5 5 6 6 25 6 6 6 9 9 27 2 2 2 8 8 11 5 5 11 9 9 10 10 10 15 11 11 16 1 1 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 21 21 21 39 39 40 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 14 5 14 14 32 7 10 10 8 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 11 29 11 29 29 11 12 12 10 13 13 15 30 30 16 31 31 17 18 18 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 22 22 39 40 41 40 41 41 119.6028 107.1661 110.1418 107.0896 108.3569 103.2059 112.9076 118.1241 116.8976 116.1491 112.2205 109.3017 110.9329 109.5324 109.231 105.3905 114.8273 107.801 107.8081 109.9516 110.2685 105.7582 114.1691 108.7082 110.616 107.6846 109.1831 106.1281 111.8947 111.4394 100.509 114.7516 107.9961 109.2018 125.0777 114.4877 120.4321 126.1036 115.8694 117.9957 120.3205 119.5101 120.1605 121.6705 119.2022 119.121 120.2375 119.9082 119.8273 119.8154 120.017 120.1673 119.7596 120.135 120.1019 120.221 120.1602 119.6179 120.2529 119.8711 119.8747 120.102 119.8553 120.0411 120.0796 119.8827 120.0359 119.5118 120.2531 120.2322 112.5736 110.7589 112.5676 106.9066 106.7718 106.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 5 5 32 32 32 1 1 1 10 10 10 1 1 7 7 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 2 2 8 8 29 29 5 5 12 12 5 5 11 11 9 9 10 10 10 10 30 30 11 11 31 31 1 1 18 18 1 1 17 17 12 12 33 33 14 14 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 7 10 7 10 7 10 17 18 17 18 17 18 8 11 29 6 25 26 6 25 26 11 12 11 12 5 25 26 5 25 26 5 25 26 9 27 28 9 27 28 9 27 28 2 11 29 2 11 29 2 11 29 10 13 10 13 10 13 9 13 9 13 15 30 15 30 16 31 16 31 16 33 16 33 15 34 15 34 19 35 19 35 20 36 20 36 13 34 13 34 21 37 21 37 21 38 21 38 20 22 20 22 19 22 19 22 39 40 41 39 40 41 -168.0925 45.6582 62.4232 -83.8262 -51.8178 161.9328 40.4333 -137.677 172.9711 -5.1392 -73.707 108.1826 -65.2939 64.6917 -179.6999 -69.5895 167.4932 53.7444 76.9083 -46.009 -159.7578 95.5169 -85.0611 -51.4005 128.0216 -74.8961 46.8596 163.094 163.3857 -74.8586 41.3758 47.5976 169.3534 -74.4122 71.3847 -168.3828 -52.2315 -167.0291 -46.7965 69.3548 -52.0682 68.1643 -175.6844 57.0072 -71.241 166.7155 -63.7961 167.9557 45.9122 -178.6076 53.1442 -68.8994 -75.0636 102.8461 53.4131 -128.6772 174.8001 -7.2903 -3.5165 178.6136 177.0935 -0.7764 -178.955 2.1319 0.4964 -178.4167 -177.7538 1.3253 0.3336 179.4126 0.2505 -179.537 179.1564 -0.631 0.3998 179.7251 -178.6799 0.6453 -178.9534 0.6981 -0.8415 178.81 178.9081 -0.675 0.7899 -178.7932 -0.6926 179.9819 179.0945 -0.231 0.5501 -179.9075 -179.1033 0.4391 -0.4466 -179.9707 179.1365 -0.3876 -0.2034 -179.5886 -179.7449 0.8699 0.1517 179.5371 179.6751 -0.9395 -29.888 89.741 -150.6309 150.7312 -89.6398 29.9883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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 41 41 41 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= 76763 LenC2= 13422 LenP2D= 42217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00500 0.00645 0.00656 0.00873 0.01064 0.01138 0.01357 0.01508 0.01553 0.01801 0.01847 0.02023 0.02029 0.02055 0.02071 0.02073 0.02085 0.02086 0.02105 0.02114 0.02132 0.02132 0.02134 0.02139 0.02160 0.02314 0.03335 0.04278 0.04676 0.04820 0.05321 0.05472 0.05794 0.06708 0.07159 0.07318 0.07460 0.08070 0.08468 0.08615 0.08774 0.10191 0.10559 0.10603 0.11259 0.12788 0.13432 0.14588 0.15354 0.15594 0.15955 0.15994 0.15998 0.15999 0.16000 0.16000 0.16003 0.16010 0.16024 0.16041 0.17495 0.19312 0.20240 0.21959 0.22000 0.22051 0.22720 0.23184 0.23843 0.24514 0.24957 0.24981 0.25002 0.25653 0.26165 0.27925 0.28763 0.29036 0.30363 0.31233 0.32034 0.32166 0.32378 0.32558 0.32880 0.32958 0.33343 0.33507 0.33677 0.33741 0.33798 0.33941 0.34215 0.34639 0.34738 0.34931 0.34952 0.34970 0.35038 0.35894 0.39066 0.40926 0.41261 0.41717 0.41925 0.43768 0.44831 0.44967 0.45069 0.45778 0.45792 0.46073 0.46760 0.47218 0.47968 0.52894 0.88778 RFO step: Lambda=-8.52126336D-07. 1 2 3 0.00232798 0.00000220 0.00000000 0.00000190 0.00000137 0.00000137 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 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 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 3.06714 3.12752 3.76968 3.54731 2.77845 1.90351 2.81565 2.71895 2.91812 2.90685 2.09441 2.09060 2.09658 2.09045 2.92507 2.09115 2.09801 2.90259 2.08853 2.71624 2.69029 2.67891 2.65899 2.06624 2.66796 2.07222 2.65548 2.65327 2.67011 2.06905 2.07028 2.66782 2.06781 2.66845 2.06918 2.68597 2.07110 2.68421 2.07098 2.86708 2.08551 2.09245 2.08549 2.08087 1.83602 1.90708 1.96319 1.86127 1.79467 1.96249 1.93461 1.90452 2.12877 1.99206 1.86505 1.92392 1.90370 1.91447 1.85928 2.09942 1.80842 1.85564 1.90935 1.91713 1.85817 2.01297 1.89386 1.92147 1.85982 1.90041 1.86924 1.95406 1.95474 1.79037 2.03100 1.85653 1.85445 2.21031 1.97993 2.09273 2.19829 2.03576 2.04746 2.11833 2.04917 2.11557 2.13746 2.06246 2.08288 2.06210 2.06630 2.15376 2.07962 2.09731 2.10626 2.08958 2.09272 2.10081 2.05377 2.10717 2.12203 2.05523 2.09729 2.13025 2.11627 2.08125 2.08564 2.11536 2.08102 2.08678 2.07178 2.10501 2.10637 1.94769 1.93279 1.94804 1.87208 1.88773 1.87207 -2.92025 0.97141 1.07137 -1.32016 -0.92422 2.96744 0.63244 -2.46208 2.90338 -0.19115 -1.31132 1.87734 -1.31187 1.00582 2.98751 -1.19389 2.95138 0.99641 1.08557 -1.05235 -3.00732 1.58944 -1.52993 -0.70262 2.46119 -1.13026 0.95799 2.99167 3.04698 -1.14796 0.88572 1.03332 3.12157 -1.12793 1.19598 -3.00311 -0.96259 -3.00293 -0.91883 1.12169 -0.97267 1.11143 -3.13123 1.04684 -1.23239 2.98937 -1.05593 2.94803 0.88660 -3.06672 0.93724 -1.12419 -1.39478 1.68283 0.88413 -2.32145 2.94669 -0.25888 -0.09517 3.11079 3.02291 -0.05432 -3.11907 0.00668 0.04309 -3.11435 -3.05147 0.06003 0.03183 -3.13985 -0.00648 3.13564 -3.13163 0.01050 0.00375 3.13255 -3.10742 0.02139 -3.10992 0.00939 -0.01793 3.10139 3.10592 -0.00509 0.01404 -3.09698 -0.01698 3.13747 3.12408 -0.00466 0.00424 3.13810 -3.11488 0.01898 0.00368 -3.13091 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0.00007 0.00012 -0.00006 -0.00020 -0.00003 -0.00034 -0.00118 -0.00060 -0.00144 -0.00080 -0.00164 -0.00246 -0.00192 -0.00242 -0.00188 -0.00246 -0.00192 -0.00019 -0.00008 -0.00007 -0.00187 -0.00227 -0.00208 -0.00094 -0.00134 -0.00114 0.00036 0.00066 -0.00033 -0.00003 0.00173 0.00209 0.00160 0.00164 0.00199 0.00150 0.00187 0.00223 0.00173 -0.00095 -0.00130 -0.00141 -0.00087 -0.00121 -0.00133 -0.00108 -0.00142 -0.00153 -0.00021 -0.00034 0.00002 0.00020 0.00008 0.00043 0.00017 0.00005 0.00040 0.00049 0.00016 0.00066 0.00033 0.00023 -0.00011 0.00008 0.00041 -0.00024 0.00010 -0.00034 -0.00023 -0.00006 0.00005 0.00021 0.00018 -0.00011 -0.00014 0.00003 0.00004 -0.00008 -0.00008 0.00009 0.00009 0.00012 0.00011 0.00045 0.00038 -0.00015 -0.00023 -0.00037 -0.00024 0.00023 0.00036 -0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 0.00006 0.00005 -0.00015 -0.00012 -0.00027 -0.00024 0.00009 0.00006 0.00010 0.00007 0.00000 0.00002 -0.00003 -0.00001 -0.00091 -0.00089 -0.00080 -0.00094 -0.00092 -0.00082 3.06768 3.12651 3.76766 3.54947 2.77795 1.90342 2.81538 2.71882 2.91809 2.90679 2.09449 2.09056 2.09651 2.09056 2.92515 2.09123 2.09793 2.90252 2.08851 2.71618 2.69031 2.67880 2.65901 2.06623 2.66804 2.07220 2.65517 2.65308 2.67005 2.06905 2.07027 2.66800 2.06778 2.66862 2.06916 2.68594 2.07107 2.68420 2.07095 2.86708 2.08554 2.09245 2.08551 2.08117 1.83606 1.90651 1.96297 1.86134 1.79505 1.96262 1.93449 1.90494 2.12917 1.99270 1.86487 1.92375 1.90357 1.91432 1.85924 2.09963 1.80846 1.85591 1.90953 1.91669 1.85789 2.01296 1.89360 1.92161 1.85971 1.90067 1.86921 1.95416 1.95475 1.79065 2.03100 1.85626 1.85433 2.21033 1.98010 2.09255 2.19797 2.03592 2.04762 2.11843 2.04925 2.11540 2.13746 2.06258 2.08276 2.06181 2.06592 2.15441 2.07962 2.09722 2.10634 2.08950 2.09269 2.10092 2.05342 2.10731 2.12223 2.05487 2.09765 2.13024 2.11620 2.08133 2.08563 2.11528 2.08113 2.08676 2.07198 2.10488 2.10629 1.94777 1.93286 1.94816 1.87202 1.88753 1.87205 -2.92059 0.97023 1.07077 -1.32160 -0.92502 2.96580 0.62999 -2.46400 2.90096 -0.19303 -1.31377 1.87543 -1.31206 1.00574 2.98744 -1.19576 2.94911 0.99434 1.08464 -1.05369 -3.00846 1.58980 -1.52927 -0.70295 2.46116 -1.12852 0.96008 2.99327 3.04862 -1.14596 0.88722 1.03519 3.12380 -1.12620 1.19503 -3.00440 -0.96400 -3.00380 -0.92004 1.12036 -0.97374 1.11002 -3.13277 1.04663 -1.23272 2.98938 -1.05573 2.94811 0.88703 -3.06655 0.93729 -1.12379 -1.39429 1.68299 0.88478 -2.32112 2.94692 -0.25899 -0.09509 3.11120 3.02267 -0.05422 -3.11941 0.00645 0.04303 -3.11430 -3.05127 0.06021 0.03172 -3.13999 -0.00645 3.13568 -3.13171 0.01042 0.00384 3.13263 -3.10730 0.02150 -3.10947 0.00977 -0.01808 3.10116 3.10555 -0.00534 0.01427 -3.09662 -0.01702 3.13743 3.12403 -0.00470 0.00422 3.13807 -3.11482 0.01903 0.00353 -3.13104 3.11381 -0.02076 0.01236 -3.12102 -3.12147 0.02834 -0.01636 3.11701 3.11818 -0.03163 -0.52677 1.55745 -2.64122 2.62320 -1.57577 0.50875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000043 0.009454 0.002327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201003e-06 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 1 1 1 1 2 2 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 22 3 4 5 14 9 32 7 10 7 8 23 24 25 26 9 27 28 11 29 11 12 13 15 30 16 31 17 18 16 33 34 19 35 20 36 21 37 21 38 22 39 40 41 1.6231 1.655 1.9948 1.8772 1.4703 1.0073 1.49 1.4388 1.5442 1.5382 1.1083 1.1063 1.1095 1.1062 1.5479 1.1066 1.1102 1.536 1.1052 1.4374 1.4236 1.4176 1.4071 1.0934 1.4118 1.0966 1.4052 1.404 1.413 1.0949 1.0955 1.4118 1.0942 1.4121 1.095 1.4214 1.096 1.4204 1.0959 1.5172 1.1036 1.1073 1.1036 -DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-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 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 3 3 3 4 4 5 9 1 1 7 7 7 7 8 8 23 5 5 5 6 6 25 6 6 6 9 9 27 2 2 2 8 8 11 5 5 11 9 9 10 10 10 15 11 11 16 1 1 17 12 12 16 13 13 15 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 21 21 21 39 39 40 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 5 14 5 14 14 32 7 10 10 8 23 24 23 24 24 6 25 26 25 26 26 9 27 28 27 28 28 8 11 29 11 29 29 11 12 12 10 13 13 15 30 30 16 31 31 17 18 18 16 33 33 15 34 34 19 35 35 20 36 36 21 37 37 21 38 38 20 22 22 39 40 41 40 41 41 119.2252 105.1963 109.2675 112.4825 106.6431 102.8271 112.4425 110.845 109.1209 121.9696 114.1369 106.8594 110.2326 109.0739 109.6913 106.529 120.2878 103.615 106.3202 109.3977 109.8434 106.4652 115.3348 108.5103 110.0922 106.5599 108.8855 107.0998 111.9592 111.9983 102.5809 116.3676 106.3712 106.2523 126.6414 113.4419 119.9046 125.953 116.6404 117.3111 121.3712 117.4089 121.2135 122.4672 118.1703 119.3404 118.1495 118.3903 123.4013 119.1532 120.1669 120.6799 119.7241 119.9041 120.3677 117.6723 120.7317 121.5834 117.7558 120.1658 122.0542 121.2532 119.247 119.4984 121.2014 119.2337 119.5637 118.7042 120.608 120.6861 111.5945 110.7406 111.6143 107.2622 108.1587 107.2619 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 3 4 4 14 14 3 3 4 4 5 5 32 32 32 1 1 1 10 10 10 1 1 7 7 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 2 2 8 8 29 29 5 5 12 12 5 5 11 11 9 9 10 10 10 10 30 30 11 11 31 31 1 1 18 18 1 1 17 17 12 12 33 33 14 14 35 35 14 14 36 36 17 17 37 37 18 18 38 38 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 5 5 5 5 5 5 14 14 14 14 14 14 9 9 9 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 7 10 7 10 7 10 17 18 17 18 17 18 8 11 29 6 25 26 6 25 26 11 12 11 12 5 25 26 5 25 26 5 25 26 9 27 28 9 27 28 9 27 28 2 11 29 2 11 29 2 11 29 10 13 10 13 10 13 9 13 9 13 15 30 15 30 16 31 16 31 16 33 16 33 15 34 15 34 19 35 19 35 20 36 20 36 13 34 13 34 21 37 21 37 21 38 21 38 20 22 20 22 19 22 19 22 39 40 41 39 40 -167.3181 55.6577 61.3848 -75.6394 -52.9541 170.0218 36.2364 -141.0669 166.3513 -10.952 -75.1329 107.5638 -75.1646 57.629 171.1716 -68.4046 169.1017 57.0903 62.1986 -60.2951 -172.3065 91.0683 -87.6588 -40.2571 141.0158 -64.759 54.8889 171.4101 174.579 -65.7731 50.7481 59.205 178.853 -64.6259 68.5247 -172.0653 -55.1522 -172.0551 -52.6451 64.268 -55.7296 63.6804 -179.4066 59.9795 -70.6106 171.2781 -60.5004 168.9096 50.7983 -175.7103 53.6997 -64.4116 -79.915 96.4191 50.6567 -133.0093 168.833 -14.8329 -5.4527 178.2352 173.2001 -3.1121 -178.7095 0.3826 2.4688 -178.4391 -174.8366 3.4393 1.8239 -179.9002 -0.3715 179.659 -179.4291 0.6014 0.2146 179.4818 -178.0419 1.2253 -178.1855 0.5382 -1.0274 177.6964 177.956 -0.2919 0.8043 -177.4436 -0.9727 179.7636 178.9967 -0.2671 0.243 179.7997 -178.4693 1.0875 0.2108 -179.3882 178.4234 -1.1755 0.7031 -178.8248 -178.8526 1.6196 -0.937 178.5905 178.6606 -1.8119 -30.1298 89.2863 -151.2849 150.3517 -90.2322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2517999999998 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1S|2S|41 H 1S|2S 0.74090 1.22757 0.97514 1.00586 1.14898 0.39000 1.80019 1.79994 1.79907 0.20833 0.20741 0.20867 0.75317 0.75179 0.73327 0.48432 0.25278 0.41568 1.13226 0.85952 0.93988 0.89914 1.09965 1.23534 1.13322 0.29730 0.46570 0.37037 1.13253 0.85902 0.95949 1.02260 1.24097 1.07547 1.09503 0.45455 0.33400 0.34746 1.13246 0.85915 0.94584 1.02672 1.18317 1.02148 1.22327 0.44857 0.29554 0.45464 1.15930 0.83080 0.80597 0.86128 1.02176 1.12255 0.90754 0.28543 0.36969 0.18342 1.17425 0.81422 0.72166 0.62227 0.86914 0.87271 0.93495 0.05098 0.11001 0.22936 1.17435 0.81417 0.73070 0.63757 0.94847 0.87893 0.79215 0.19451 0.13214 0.12425 1.17428 0.81418 0.72526 0.62356 0.86934 0.91765 0.88329 0.07525 0.20766 0.12943 1.17439 0.81398 0.73456 0.65447 0.93820 0.83555 0.79500 0.21982 0.08307 0.06460 1.17434 0.81384 0.75545 0.36635 0.84033 0.90091 0.84335 -0.13096 -0.07950 0.20442 1.17437 0.81379 0.76095 0.37025 0.91457 0.91483 0.77373 -0.21481 -0.14003 0.18435 1.17440 0.81394 0.75992 0.52877 0.94988 0.90814 0.75909 0.16101 0.04170 0.21167 1.17437 0.81399 0.75519 0.55241 0.93588 0.92481 0.76811 0.18344 0.08963 0.23634 1.17418 0.81385 0.74548 0.53091 0.85946 0.95582 0.87336 -0.01574 -0.01871 0.19048 1.17438 0.81412 0.75574 0.52168 0.91924 0.93842 0.76901 -0.03645 0.14818 0.23703 1.17438 0.81410 0.75612 0.52306 0.93528 0.92663 0.76091 0.07495 0.04798 0.23170 1.17438 0.81397 0.75633 0.52292 0.89931 0.95083 0.76783 0.00521 0.15907 0.16208 1.17438 0.81397 0.75509 0.54113 0.91877 0.93436 0.76590 0.04409 0.11065 0.18500 1.17436 0.81403 0.75288 0.54335 0.90595 0.93357 0.79078 0.13732 0.10819 0.21744 1.17436 0.81402 0.75231 0.54381 0.89868 0.94249 0.79009 0.08753 0.16369 0.21335 1.17443 0.81399 0.76558 0.36849 0.89501 0.92726 0.75568 -0.09403 -0.24787 0.16067 1.17415 0.81431 0.72419 0.72731 0.88715 0.94183 0.92538 0.15168 0.25217 0.21648 0.51294 0.27457 0.50556 0.25483 0.50763 0.25260 0.51208 0.25174 0.51191 0.26200 0.51298 0.28866 0.51338 0.26633 0.51499 0.23167 0.51825 0.24300 0.46569 0.15427 0.51884 0.24746 0.51946 0.24691 0.51043 0.22067 0.50704 0.21033 0.51711 0.23158 0.51712 0.23086 0.51085 0.25460 0.50729 0.24787 0.51080 0.25416 -5.1877 -0.6262 5.8838 7.8692 -112.5937 -130.4889 -148.8708 -10.8828 -0.0177 4.7947 18.0575 0.1622 -18.2196 -10.8828 -0.0177 4.7947 -123.2286 24.7358 81.0785 -29.1114 -2.8521 57.1683 -17.9006 24.9975 19.3285 17.4589 -6129.0180 -1894.6478 -980.1005 450.2408 79.1834 536.0681 -138.1245 223.4762 -225.4549 -1392.7755 -1384.6369 -542.1542 25.6140 45.5549 221.4443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2517999999998 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764991 0.000000 1.623062 4.705935 0.000000 1.655011 2.814763 2.827794 0.000000 1.994831 3.694045 2.882893 3.040293 0.000000 3.506550 3.080652 4.979026 3.363179 2.631618 0.000000 2.883520 3.874485 4.165713 3.494309 1.489980 1.544201 0.000000 4.355291 2.501951 5.607162 4.035416 3.261793 1.538239 2.587157 0.000000 4.046231 1.470290 4.981562 3.636548 3.201137 2.607643 3.243451 1.547878 0.000000 2.815998 3.353418 3.203153 3.572004 1.438807 3.306679 2.561318 3.261876 2.649107 0.000000 3.696825 2.492561 4.220897 3.853726 2.569964 3.301296 3.197396 2.620501 1.535986 1.437373 0.000000 3.482146 4.568214 3.196646 4.535774 2.393042 4.676419 3.698249 4.641065 3.925857 1.423638 2.476526 0.000000 4.850525 3.355829 5.018395 5.002160 3.808965 4.667146 4.551105 3.755088 2.514276 2.438345 1.417621 2.798509 0.000000 1.877154 5.250261 2.858103 2.835903 3.027495 4.041559 3.297289 5.327287 5.479240 4.290701 5.293961 4.886987 6.547725 0.000000 4.700346 5.084129 4.215437 5.543112 3.715057 5.723890 4.928398 5.363425 4.402211 2.468245 2.873579 1.407077 2.442929 6.232645 0.000000 5.278212 4.582713 5.035181 5.744176 4.266955 5.716098 5.271828 4.996200 3.842531 2.836586 2.480263 2.431740 1.411824 6.959477 1.412961 0.000000 2.826171 6.439943 3.206250 4.117371 3.602748 5.064303 3.996558 6.338297 6.499486 4.840087 6.062347 5.099353 7.221166 1.405218 6.450574 7.402885 0.000000 2.828675 5.455159 4.038043 3.050748 3.960394 4.085361 3.789831 5.488659 5.850449 5.242861 6.015913 6.059084 7.350453 1.404050 7.387595 7.957487 2.473512 0.000000 4.137728 7.620026 4.569657 5.230597 4.850107 5.946285 4.959417 7.345717 7.690814 6.161467 7.362727 6.442687 8.565526 2.410457 7.802939 8.772681 1.411751 2.834943 0.000000 4.140104 6.819514 5.180190 4.450249 5.120665 5.151725 4.799824 6.638386 7.159443 6.480994 7.326991 7.219113 8.675303 2.410804 8.586368 9.241633 2.836317 1.412083 2.444824 0.000000 4.678593 7.802988 5.419109 5.387152 5.506211 5.998749 5.317436 7.492390 7.995947 6.890110 7.933754 7.401626 9.232332 2.801939 8.786683 9.621318 2.468888 2.467736 1.421352 1.420420 0.000000 6.195755 9.242086 6.888527 6.852656 6.943648 7.280507 6.639537 8.804375 9.418520 8.345585 9.395354 8.830125 10.704761 4.318947 10.219026 11.086038 3.856961 3.856797 2.553059 2.553247 1.517196 0.000000 4.386839 4.029160 5.911260 4.243795 3.513792 1.108314 2.146077 2.169974 3.539052 4.300975 4.312396 5.622238 5.633827 4.537445 6.688963 6.689263 5.488091 4.347785 6.152196 5.177397 6.028468 7.156203 0.000000 3.101435 2.733411 4.662328 2.545059 2.922057 1.106297 2.188619 2.176440 2.832527 3.658700 3.648826 5.019801 5.020022 3.626623 6.086286 6.084355 4.851469 3.459917 5.725348 4.623162 5.647506 6.962840 1.774802 0.000000 3.826555 4.528023 4.904721 4.544218 2.056503 2.180246 1.109462 2.799290 3.573096 2.768222 3.360604 3.729357 4.551928 4.218910 4.848629 5.184466 4.677670 4.779358 5.571654 5.660110 6.021020 7.250621 2.510077 3.100494 0.000000 2.958952 4.700073 4.281530 3.711524 2.090475 2.183573 1.106218 3.526720 4.265693 3.428168 4.237594 4.386022 5.591448 2.694127 5.716272 6.220796 3.272838 3.081482 4.033751 3.885892 4.309720 5.576519 2.415331 2.556385 1.774921 0.000000 5.143062 2.717179 6.463782 4.520334 4.290743 2.161371 3.517320 1.106588 2.144028 4.310308 3.516129 5.693764 4.502416 6.030774 6.343593 5.836058 7.143441 5.970181 8.073742 7.072541 8.057796 9.313106 2.436144 2.516930 3.767844 4.321603 0.000000 5.023888 3.443367 6.168708 4.972494 3.550696 2.184517 2.811028 1.110218 2.177379 3.425429 2.826782 4.661035 3.766175 5.932741 5.288182 4.907969 6.776028 6.206042 7.758855 7.275727 7.995255 9.261360 2.538240 3.098244 2.565444 3.782405 1.783144 0.000000 5.111747 2.022652 5.939736 4.610432 4.231617 3.508582 4.241348 2.140506 1.105202 3.483373 2.128595 4.599813 2.507418 6.582032 4.784653 3.918745 7.597797 6.921891 8.793248 8.225413 9.088459 10.500167 4.292441 3.776007 4.410768 5.288041 2.357412 2.487673 0.000000 3.422062 5.352689 2.918279 4.776715 2.523672 5.081068 3.860922 5.330654 4.798453 2.157641 3.449817 1.093406 3.891435 4.517402 2.184033 3.433841 4.446198 5.812740 5.741665 6.844177 6.832837 8.208961 5.950078 5.393143 3.905380 4.297459 6.409341 5.354318 5.572511 0.000000 5.675599 3.425060 5.934296 5.563654 4.717129 5.109111 5.275115 3.942607 2.656185 3.430419 2.163304 3.894875 1.096574 7.386341 3.432924 2.170926 8.163608 8.066209 9.493508 9.412638 10.072198 11.543121 6.015758 5.432334 5.271857 6.351341 4.458167 3.953878 2.182345 4.987797 0.000000 2.866917 1.007292 3.882738 1.809157 3.198569 2.916838 3.507753 2.857606 2.075370 3.139051 2.716798 4.326245 3.762905 4.338698 5.044411 4.812109 5.559495 4.560213 6.735523 5.948545 6.920079 8.375270 3.915999 2.340634 4.342022 4.178308 3.230552 3.844832 2.899372 4.951000 4.073142 0.000000 5.436339 6.134213 4.688734 6.403906 4.567012 6.739980 5.829416 6.439787 5.496049 3.457763 3.968386 2.174172 3.440382 6.870401 1.094893 2.184944 6.906143 8.111889 8.224986 9.250381 9.319201 10.713487 7.684483 7.098185 5.703598 6.527012 7.431386 6.322143 5.852430 2.523964 4.343220 6.050204 0.000000 6.316680 5.385492 5.964427 6.717073 5.362050 6.730402 6.345477 5.890150 4.688481 3.932027 3.463679 3.429434 2.176164 8.024194 2.182156 1.095543 8.444865 9.027318 9.819717 10.320576 10.694237 12.159707 7.686963 7.098195 6.209939 7.307067 6.648719 5.749014 4.560650 4.350119 2.495416 5.705777 2.525475 0.000000 2.938219 6.605363 2.832122 4.467219 3.486632 5.441951 4.195076 6.554017 6.554075 4.527940 5.867062 4.491052 6.884353 2.177961 5.781225 6.867461 1.094237 3.457564 2.192835 3.930089 3.467078 4.744443 5.980810 5.349630 4.730599 3.660630 7.462165 6.895921 7.620225 3.686867 7.893770 5.768880 6.106129 7.865991 0.000000 2.932746 4.791877 4.304599 2.541547 4.105743 3.721321 3.839570 5.024841 5.365799 5.249706 5.774574 6.236475 7.112481 2.171492 7.489160 7.873987 3.454343 1.094962 3.929211 2.198657 3.469762 4.750157 4.006882 2.874883 4.903372 3.354617 5.348220 5.874110 6.382115 6.176039 7.707595 3.928500 8.304999 8.922127 4.344228 0.000000 4.995260 8.563938 5.189917 6.215799 5.559021 6.852025 5.737926 8.219445 8.552488 6.809055 8.095201 6.906806 9.230474 3.406227 8.225991 9.304962 2.169358 3.930880 1.095981 3.438773 2.180713 2.756249 7.040308 6.721390 6.213516 4.822685 8.999796 8.543450 9.646863 6.081544 10.206779 7.693293 8.526468 10.322338 2.520494 5.025011 0.000000 4.997702 7.265070 6.123659 5.019185 5.974801 5.593036 5.492104 7.069769 7.688550 7.317132 8.037027 8.158047 9.410481 3.405996 9.512179 10.079102 3.932139 2.169456 3.439277 1.095913 2.180528 2.758129 5.472404 4.990247 6.355141 4.602920 7.351557 7.751771 8.710851 7.851531 10.072255 6.436532 10.224606 11.156540 5.025757 2.528649 4.346243 0.000000 6.682989 9.966598 7.143423 7.485159 7.469455 8.105836 7.325921 9.606627 10.131459 8.829503 9.971773 9.155461 11.225223 4.840592 10.516294 11.483828 4.109338 4.614409 2.717537 3.425936 2.179974 1.103603 8.054846 7.811718 7.896316 6.280527 10.185603 10.034580 11.227286 8.432066 12.116945 9.070578 10.909779 12.535214 4.825682 5.575426 2.511251 3.748309 0.000000 6.663244 9.536786 7.470217 7.353381 7.121902 7.278078 6.633752 8.807369 9.574937 8.549961 9.583938 9.074826 10.913145 4.811746 10.476278 11.325347 4.345499 4.349172 3.077346 3.084439 2.172055 1.107279 7.009793 7.094544 7.114787 5.533030 9.299999 9.162469 10.633601 8.466936 11.741061 8.735693 10.990717 12.407231 5.194765 5.207097 3.186229 3.200969 1.780238 0.000000 6.685066 9.532341 7.444639 7.108381 7.597698 7.693099 7.242904 9.217946 9.839912 8.993038 9.950191 9.568139 11.284720 4.841569 10.952321 11.748181 4.617176 4.108773 3.429210 2.715102 2.180215 1.103596 7.530570 7.255196 7.935967 6.206591 9.621276 9.760609 10.905176 9.012346 12.068657 8.658882 11.493723 12.824700 5.574336 4.831316 3.751995 2.506808 1.787457 1.780229 0.000000 0.5404640 0.1616281 0.1442399 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= 255 255 255 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 76763 LenC2= 13283 LenP2D= 41535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1335.47902060778 -1334.97859096630 0.500429641478 -1335.73703533795 -0.758444371649 -1336.10751207775 -0.370476739795 -1336.13311717388 -0.025605096131 -1336.15218984667 -0.019072672788 -1336.15329496089 -0.001105114221 -1336.15346415405 -0.000169193159 -1336.15350284169 -0.000038687642 -1336.15350675569 -0.000003914000 -1336.15357844084 -0.000071685154 -1336.15358486101 -0.000006420167 -1336.15358151486 0.000003346147 -1336.15358607327 -0.000004558404 -1336.15358617444 -0.000000101177 -1336.15358617723 -0.000000002784 -1336.15358617776 -0.000000000528 -1336.15358617785 -0.000000000090 -1336.15358617779 0.000000000056 -1336.15358618 19 1.332424129747e+03 -7.251269466599e+03 2.522990860269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. -2.04101345e+00 -2.46373702e-01 2.31487142e+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 16 8 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 -0.022443150 -0.011755172 0.113586104 -0.011733730 0.020315547 -0.025824039 -0.006893420 -0.137522766 -0.128175068 0.066323203 0.154984414 -0.050987809 0.026613541 -0.015788342 0.044390228 -0.001892389 0.010086679 0.001719438 -0.014302871 0.001962978 0.004516491 0.009267005 0.006806513 0.006366585 0.015387417 -0.000494302 0.012087770 -0.017805100 -0.010507654 -0.003804396 0.013346790 0.005562809 0.003756757 -0.004284912 0.001163795 -0.001694578 0.005130879 0.001088360 0.000966795 -0.053954900 0.013273237 0.024797017 0.000448520 -0.012058194 -0.002810059 0.006942281 -0.006900920 -0.002697647 0.007082722 -0.016878123 -0.002764994 0.013786409 0.013510676 -0.003340902 -0.000294129 -0.000872097 -0.000618815 -0.002421701 -0.000090766 -0.000264833 -0.005616085 0.002302287 0.001532883 -0.013353312 0.002336678 0.004534678 0.000001722 -0.001792665 0.001751478 -0.000651071 -0.003045556 0.006494159 -0.002193760 0.001292088 -0.007247883 0.003447505 -0.000482481 -0.001743670 -0.000370469 -0.001549428 -0.002092890 -0.000271354 -0.001351313 0.001539447 -0.010431814 -0.007802501 0.005585705 -0.002414963 0.001363900 0.001561423 0.002106084 0.002578379 0.000526938 0.001142480 -0.001357607 -0.002614589 -0.000611981 -0.004437938 -0.000750457 0.004117850 -0.002878865 -0.001004532 0.001378668 0.000107934 -0.000729614 0.000631293 -0.002093441 -0.000411980 -0.002791964 -0.003220230 0.000721465 -0.001670685 0.003913584 0.000350163 -0.000782028 -0.003329559 -0.000497591 -0.000347748 0.000225598 0.004080092 0.000379167 0.003334462 -0.000789267 0.154984414 0.027222266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1336.23214515188 -1336.23216272397 -0.000017572087 -1336.23214029141 0.000022432563 -1336.23216542674 -0.000025135332 -1336.23216661905 -0.000001192308 -1336.23216665556 -0.000000036510 -1336.23216666662 -0.000000011064 -1336.23216666814 -0.000000001522 -1336.23216666819 -0.000000000048 -1336.23216666821 -0.000000000018 -1336.23216667 10 1.330472284911e+03 -7.121743071595e+03 2.459988762519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.289347 -18.770156 -18.769460 -18.726366 -14.042796 -9.967632 -9.950235 -9.949030 -9.946666 -9.943887 -9.943447 -9.942467 -9.935502 -9.935120 -9.921943 -9.914453 -9.914218 -9.911394 -9.910979 -9.909465 -9.900063 -9.894065 -7.881031 -5.901093 -5.899220 -5.897737 -0.969870 -0.897577 -0.878492 -0.852768 -0.816075 -0.775594 -0.740689 -0.722927 -0.709419 -0.696816 -0.679856 -0.668882 -0.630901 -0.609828 -0.599745 -0.582785 -0.550795 -0.548850 -0.524455 -0.515803 -0.489520 -0.471394 -0.456430 -0.449322 -0.443450 -0.434802 -0.418838 -0.416626 -0.407805 -0.405769 -0.403090 -0.398524 -0.396682 -0.386727 -0.381767 -0.374046 -0.363469 -0.362195 -0.350529 -0.344742 -0.338773 -0.330267 -0.326968 -0.318959 -0.312423 -0.303470 -0.299072 -0.271366 -0.263679 -0.259027 -0.255415 -0.245779 -0.243077 -0.238735 -0.233366 -0.224642 -0.203626 -0.195461 -0.116946 -0.082912 -0.069402 -0.044456 -0.041174 -0.025201 -0.003012 0.008100 0.066964 0.072049 0.076677 0.085249 0.092977 0.101041 0.105458 0.110086 0.115176 0.117801 0.125434 0.131494 0.134532 0.135538 0.136051 0.137532 0.141021 0.149975 0.153455 0.160704 0.164425 0.171928 0.174278 0.176634 0.183713 0.194803 0.204474 0.205394 0.217193 0.224697 0.228770 0.237778 0.239845 0.246189 0.257990 0.268015 0.272543 0.274083 0.287968 0.289985 0.295681 0.298669 0.307280 0.311521 0.317039 0.319146 0.321674 0.331342 0.335802 0.340704 0.349849 0.357167 0.359984 0.364266 0.366147 0.371055 0.374443 0.377886 0.382738 0.384253 0.392936 0.398604 0.403496 0.404176 0.407253 0.411385 0.420795 0.429620 0.437955 0.450757 0.456827 0.467123 0.476926 0.484215 0.495471 0.503448 0.509095 0.517776 0.537200 0.557130 0.570540 0.593236 0.595237 0.602784 0.606524 0.614061 0.617726 0.629348 0.635222 0.644388 0.668583 0.678172 0.697174 0.700534 0.710412 0.723770 0.737881 0.751073 0.754076 0.775110 0.801051 0.807165 0.826831 0.838162 0.857115 0.872275 0.881477 0.898959 0.911430 0.914274 0.924165 0.935869 0.944007 0.960738 0.971299 0.977169 0.993373 0.994793 1.014312 1.022640 1.026733 1.047814 1.052269 1.064643 1.074055 1.078444 1.097741 1.131545 1.139102 1.147333 1.153261 1.183279 1.188311 1.211277 1.231591 1.244237 1.252738 1.293540 1.310617 1.337246 1.388724 1.414879 1.435064 1.446053 1.497605 1.520265 1.596564 1.788176 5.108507 5.148891 5.181024 7.426035 22.277138 22.306470 22.501692 22.506676 22.545173 22.550240 22.575609 22.589150 22.597183 22.629588 22.655869 22.670012 22.680227 22.686518 22.687682 22.752755 22.783347 31.542977 41.436912 41.449333 41.580214 191.671558 121.097885 29.118870 29.118600 29.117783 22.047401 15.953134 15.955298 15.956743 15.959472 15.954572 15.958025 15.954418 15.954961 15.954937 15.954360 15.955579 15.955922 15.954044 15.955508 15.954324 15.957192 15.956940 18.406354 17.468651 17.473678 17.476824 2.569697 2.472662 2.842329 1.869892 1.529063 1.548099 1.678698 1.520312 1.623718 1.620823 1.749665 1.818710 1.727349 2.015083 1.556716 1.464095 1.445301 1.546680 1.391005 1.594942 1.444317 1.479670 1.485445 1.344867 1.254872 1.497160 1.243207 1.450401 1.183680 1.659543 1.509562 1.967332 1.106026 1.316604 1.324585 1.276370 1.206272 1.329279 1.069378 1.439382 1.338245 1.348746 1.270741 1.432148 1.318792 1.353491 1.474647 1.843216 1.633478 1.265139 1.671544 2.041916 1.938249 2.158001 1.619044 1.581866 1.943593 2.259021 2.721700 2.018668 1.386847 1.625861 1.731287 2.575596 2.739711 2.752394 1.705461 1.287685 1.573564 1.490512 1.235605 1.280000 1.193198 1.252124 1.537864 1.162894 1.424206 1.338747 1.232749 1.321580 1.318396 1.318407 1.206785 1.247615 1.126923 1.297469 1.419451 1.218494 1.585633 1.395498 1.170905 1.423439 1.414865 1.760006 1.806498 1.182350 1.455364 1.227871 1.313507 1.153097 1.349815 1.382560 1.364138 1.462272 1.576310 1.516325 1.646670 1.500694 1.608378 1.759375 1.552346 1.692983 1.529709 1.545966 1.935128 1.992058 1.797072 1.771048 1.804474 2.129337 1.758559 1.878304 1.838664 1.865376 1.966450 2.055026 2.161374 1.946167 1.971611 1.885425 2.041802 1.894849 1.871278 2.138984 1.926611 1.929346 1.974627 1.825458 2.054458 2.101297 2.235631 2.103765 2.263975 1.898886 2.097870 2.129684 1.988705 2.605259 2.798105 2.713690 2.523928 2.544115 2.437119 2.061546 2.596202 2.137324 2.366474 2.141212 2.375703 2.549602 2.565114 2.354097 2.523953 2.588883 2.164003 2.349178 2.670704 2.743608 2.369398 2.656163 2.671550 3.029909 2.894151 2.765412 2.855982 2.910589 2.923230 2.864399 3.001210 2.898357 3.010998 2.932391 3.013404 3.021293 3.007040 2.981041 2.936588 2.886286 2.934871 2.708894 2.938221 2.829729 2.802965 2.749049 2.692201 2.712656 2.658863 2.848316 2.751134 2.746217 2.971784 2.793380 2.645825 2.845824 2.807404 2.841722 3.522064 2.883824 3.424162 3.253258 4.099548 3.919155 4.560455 5.155836 13.882444 13.864576 13.818364 29.760717 57.406998 57.411680 57.414557 57.412637 57.408239 57.410382 57.404734 57.402624 57.403409 57.383952 57.391307 57.382322 57.393197 57.399357 57.391680 57.383332 57.384616 80.066873 105.853275 105.852095 105.843752 495.434160 1.330472284911D+03 PT9124.600S Sat Mar 3 12:01:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O 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 1.096926 -0.432379 -0.521125 -0.590835 -0.547730 -0.399558 -0.427243 -0.419903 -0.313627 0.311472 0.447992 -0.308524 -0.434161 -0.109093 -0.241338 -0.245121 -0.211928 -0.243343 -0.377860 -0.380318 0.480788 -0.814651 0.212495 0.239613 0.239766 0.236179 0.226083 0.198358 0.220292 0.253340 0.238755 0.380039 0.233700 0.233636 0.268909 0.282635 0.251310 0.252020 0.234551 0.244834 0.235043 0.00000 -9.96763 -9.95024 -9.94903 -9.94667 -9.94389 -9.94345 -9.94247 -9.93550 -9.93512 -9.92194 -9.91445 -9.91422 -9.91139 -9.91098 -9.90947 -9.90006 -9.89407 -7.88103 -5.90109 -5.89922 -5.89774 -0.96987 -0.89758 -0.87849 -0.85277 -0.81608 -0.77559 -0.74069 -0.72293 -0.70942 -0.69682 -0.67986 -0.66888 -0.63090 -0.60983 -0.59975 -0.58278 -0.55079 -0.54885 -0.52445 -0.51580 -0.48952 -0.47139 -0.45643 -0.44932 -0.44345 -0.43480 -0.41884 -0.41663 -0.40781 -0.40577 -0.40309 -0.39852 -0.39668 -0.38673 -0.38177 -0.37405 -0.36347 -0.36220 -0.35053 -0.34474 -0.33877 -0.33027 -0.32697 -0.31896 -0.31242 -0.30347 -0.29907 -0.27137 -0.26368 -0.25903 -0.25541 -0.24578 -0.24308 -0.23874 -0.23337 -0.22464 -0.20363 -0.19546 -0.11695 -0.08291 -0.06940 -0.04446 -0.04117 -0.02520 -0.00301 0.00810 0.06696 0.07205 0.07668 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0.46062 0.16743 0.51516 0.24987 0.51550 0.25187 0.50820 0.21209 0.50572 0.20391 0.51405 0.24054 0.51403 0.23981 0.50908 0.25832 0.50544 0.25192 0.50912 0.25801 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 S O 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 0.902452 -0.446487 -0.504811 -0.554295 -0.360323 -0.396180 -0.455231 -0.398248 -0.271647 0.186091 0.426630 -0.278931 -0.408913 -0.071460 -0.240082 -0.236163 -0.234005 -0.242061 -0.362599 -0.369288 0.448195 -0.798062 0.205711 0.238048 0.240673 0.240876 0.226956 0.192772 0.213736 0.261766 0.235566 0.371954 0.234967 0.232631 0.279720 0.290369 0.245417 0.246165 0.232598 0.242633 0.232863 0.00000 -1.71483145e+00 -2.89462808e-01 2.43067834e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3587 -0.7357 6.1782 7.5966 -109.2077 -130.9188 -149.1617 -13.0877 -0.9352 5.8001 20.5550 -1.1560 -19.3990 -13.0877 -0.9352 5.8001 -117.5247 34.2639 83.1535 -26.3606 -1.9638 50.5484 -13.6791 27.9748 18.8156 22.5228 -6397.2139 -1969.4455 -1052.3538 495.6273 53.5872 580.4349 -160.2249 243.5243 -253.3976 -1451.3930 -1456.9305 -570.8462 40.8854 37.7967 237.0843 0 -1336.2321667 5.414E-9 9.28E-5 15.282134,-0.8594665,-14.4226675,-9.7303485,-0.6952716,4.312235 C01 [X(C17H19N1O3S1)] -1.7148314 -0.2894628 2.4306783 @ 0.000533494 0.000468174 0.000113383 0.000050257 -0.000045726 0.000062385 -0.000074508 -0.000253844 -0.000159496 -0.000169609 -0.000300791 0.000149670 -0.000078420 -0.000034656 -0.000058510 0.000043835 -0.000052446 -0.000000401 0.000014640 0.000078104 -0.000127439 -0.000000102 -0.000013389 0.000003114 -0.000037740 0.000066107 -0.000058643 0.000058492 0.000133881 -0.000016112 0.000006174 -0.000048017 -0.000015116 0.000014645 -0.000027219 -0.000015301 -0.000019897 0.000015018 -0.000008470 -0.000399834 0.000028739 0.000133903 -0.000010602 0.000003613 -0.000004833 0.000012424 -0.000010028 -0.000007709 0.000102089 -0.000019121 -0.000068167 0.000111936 -0.000023788 -0.000021014 -0.000053021 0.000017726 0.000026345 -0.000039593 0.000023412 0.000010301 0.000022265 -0.000016783 -0.000007439 0.000043270 -0.000009120 -0.000003214 -0.000008872 -0.000012485 0.000028087 -0.000002280 0.000003908 0.000012837 -0.000031448 -0.000011575 0.000003528 -0.000017585 0.000020705 0.000013305 -0.000003574 0.000017830 -0.000003695 -0.000005606 0.000022576 0.000001139 -0.000007678 -0.000004302 0.000016997 0.000004644 -0.000002521 -0.000001735 -0.000002162 -0.000000573 -0.000003271 -0.000000407 -0.000023481 -0.000006596 -0.000005254 0.000002025 -0.000002347 0.000003339 0.000010802 -0.000004457 0.000002649 0.000006164 -0.000002249 -0.000013726 0.000006743 0.000003617 0.000002356 0.000004108 0.000000438 -0.000006219 -0.000010211 0.000006630 -0.000015727 0.000001772 -0.000002201 -0.000008219 -0.000009700 0.000005112 -0.000014425 -0.000001633 0.000007623 298.2517999999998 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266855 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2517999999998 0 1 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18371.inp" -scrdir="/scratch/" chk=000266855-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 000266855 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 32 16 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 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000739 0.000126 0.109652 0.027016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.572821e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1995.0498268952 266 616 266 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 41 41 41 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 0 298.2517999999998 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764991 0.000000 1.623062 4.705935 0.000000 1.655011 2.814763 2.827794 0.000000 1.994830 3.694045 2.882892 3.040293 0.000000 3.506550 3.080652 4.979026 3.363178 2.631619 0.000000 2.883520 3.874485 4.165713 3.494309 1.489980 1.544200 0.000000 4.355291 2.501952 5.607162 4.035416 3.261794 1.538239 2.587157 0.000000 4.046231 1.470290 4.981563 3.636548 3.201137 2.607643 3.243451 1.547879 0.000000 2.815997 3.353417 3.203152 3.572004 1.438808 3.306679 2.561319 3.261876 2.649107 0.000000 3.696825 2.492561 4.220897 3.853726 2.569965 3.301296 3.197396 2.620501 1.535985 1.437373 0.000000 3.482146 4.568213 3.196646 4.535774 2.393042 4.676419 3.698250 4.641065 3.925857 1.423638 2.476526 0.000000 4.850525 3.355829 5.018395 5.002160 3.808966 4.667146 4.551105 3.755088 2.514276 2.438345 1.417621 2.798509 0.000000 1.877155 5.250261 2.858103 2.835903 3.027495 4.041559 3.297290 5.327288 5.479241 4.290702 5.293961 4.886987 6.547725 0.000000 4.700346 5.084128 4.215436 5.543112 3.715057 5.723890 4.928397 5.363425 4.402211 2.468245 2.873579 1.407077 2.442929 6.232645 0.000000 5.278212 4.582713 5.035181 5.744176 4.266955 5.716098 5.271828 4.996201 3.842531 2.836586 2.480263 2.431740 1.411825 6.959478 1.412961 0.000000 2.826172 6.439944 3.206250 4.117371 3.602747 5.064303 3.996559 6.338298 6.499487 4.840087 6.062348 5.099353 7.221167 1.405218 6.450574 7.402885 0.000000 2.828675 5.455159 4.038044 3.050748 3.960394 4.085361 3.789832 5.488659 5.850450 5.242861 6.015913 6.059084 7.350453 1.404050 7.387595 7.957487 2.473512 0.000000 4.137728 7.620026 4.569657 5.230596 4.850107 5.946285 4.959418 7.345717 7.690814 6.161467 7.362727 6.442688 8.565527 2.410456 7.802939 8.772681 1.411751 2.834943 0.000000 4.140105 6.819514 5.180190 4.450249 5.120665 5.151725 4.799824 6.638386 7.159443 6.480994 7.326991 7.219113 8.675303 2.410803 8.586368 9.241633 2.836317 1.412082 2.444823 0.000000 4.678594 7.802988 5.419109 5.387152 5.506211 5.998749 5.317436 7.492390 7.995947 6.890110 7.933755 7.401627 9.232333 2.801939 8.786683 9.621318 2.468888 2.467736 1.421352 1.420420 0.000000 6.195755 9.242086 6.888527 6.852656 6.943648 7.280507 6.639538 8.804375 9.418521 8.345585 9.395354 8.830126 10.704761 4.318946 10.219026 11.086038 3.856961 3.856797 2.553059 2.553247 1.517196 0.000000 4.386840 4.029160 5.911260 4.243796 3.513793 1.108314 2.146077 2.169973 3.539052 4.300975 4.312395 5.622238 5.633826 4.537446 6.688962 6.689263 5.488091 4.347785 6.152196 5.177397 6.028468 7.156204 0.000000 3.101435 2.733412 4.662328 2.545059 2.922057 1.106297 2.188618 2.176440 2.832528 3.658700 3.648826 5.019800 5.020022 3.626623 6.086286 6.084355 4.851469 3.459917 5.725348 4.623162 5.647506 6.962840 1.774802 0.000000 3.826555 4.528024 4.904720 4.544218 2.056503 2.180246 1.109462 2.799290 3.573097 2.768222 3.360604 3.729357 4.551928 4.218909 4.848629 5.184466 4.677670 4.779358 5.571654 5.660109 6.021020 7.250620 2.510076 3.100494 0.000000 2.958952 4.700073 4.281529 3.711524 2.090475 2.183572 1.106218 3.526720 4.265693 3.428168 4.237593 4.386022 5.591448 2.694127 5.716271 6.220795 3.272838 3.081482 4.033751 3.885892 4.309720 5.576519 2.415332 2.556385 1.774920 0.000000 5.143062 2.717179 6.463781 4.520334 4.290743 2.161371 3.517319 1.106588 2.144028 4.310307 3.516128 5.693763 4.502415 6.030774 6.343592 5.836058 7.143442 5.970180 8.073742 7.072540 8.057796 9.313106 2.436144 2.516930 3.767844 4.321603 0.000000 5.023888 3.443367 6.168708 4.972494 3.550697 2.184518 2.811028 1.110218 2.177379 3.425429 2.826782 4.661036 3.766175 5.932741 5.288182 4.907970 6.776029 6.206041 7.758855 7.275727 7.995255 9.261360 2.538239 3.098243 2.565445 3.782405 1.783143 0.000000 5.111747 2.022652 5.939736 4.610431 4.231617 3.508582 4.241347 2.140506 1.105202 3.483373 2.128594 4.599812 2.507417 6.582032 4.784652 3.918745 7.597797 6.921891 8.793248 8.225413 9.088459 10.500167 4.292440 3.776007 4.410768 5.288041 2.357412 2.487672 0.000000 3.422062 5.352689 2.918279 4.776715 2.523672 5.081068 3.860923 5.330654 4.798453 2.157641 3.449817 1.093406 3.891435 4.517403 2.184032 3.433840 4.446198 5.812740 5.741666 6.844177 6.832837 8.208961 5.950078 5.393142 3.905381 4.297459 6.409341 5.354318 5.572510 0.000000 5.675600 3.425060 5.934296 5.563654 4.717130 5.109111 5.275116 3.942608 2.656185 3.430419 2.163304 3.894875 1.096574 7.386341 3.432924 2.170926 8.163609 8.066209 9.493509 9.412639 10.072199 11.543122 6.015758 5.432334 5.271858 6.351341 4.458166 3.953879 2.182345 4.987797 0.000000 2.866917 1.007292 3.882738 1.809157 3.198569 2.916838 3.507753 2.857606 2.075370 3.139051 2.716798 4.326245 3.762905 4.338699 5.044411 4.812110 5.559495 4.560213 6.735523 5.948545 6.920079 8.375270 3.915999 2.340634 4.342022 4.178308 3.230551 3.844832 2.899372 4.951000 4.073142 0.000000 5.436339 6.134213 4.688734 6.403906 4.567013 6.739981 5.829417 6.439788 5.496050 3.457764 3.968387 2.174173 3.440383 6.870401 1.094894 2.184943 6.906143 8.111890 8.224987 9.250382 9.319202 10.713488 7.684484 7.098185 5.703599 6.527013 7.431386 6.322144 5.852430 2.523965 4.343221 6.050204 0.000000 6.316679 5.385492 5.964426 6.717072 5.362050 6.730402 6.345477 5.890150 4.688481 3.932027 3.463679 3.429434 2.176164 8.024194 2.182156 1.095542 8.444865 9.027318 9.819717 10.320575 10.694237 12.159707 7.686962 7.098194 6.209939 7.307066 6.648718 5.749014 4.560650 4.350119 2.495416 5.705776 2.525475 0.000000 2.938219 6.605364 2.832122 4.467218 3.486631 5.441951 4.195077 6.554017 6.554075 4.527940 5.867063 4.491053 6.884354 2.177961 5.781226 6.867462 1.094236 3.457564 2.192835 3.930088 3.467077 4.744443 5.980811 5.349630 4.730599 3.660630 7.462165 6.895921 7.620224 3.686868 7.893770 5.768880 6.106130 7.865991 0.000000 2.932746 4.791877 4.304599 2.541547 4.105743 3.721321 3.839571 5.024841 5.365800 5.249706 5.774574 6.236475 7.112481 2.171492 7.489160 7.873987 3.454343 1.094961 3.929211 2.198657 3.469762 4.750157 4.006883 2.874883 4.903372 3.354618 5.348220 5.874110 6.382115 6.176039 7.707595 3.928500 8.305000 8.922126 4.344227 0.000000 4.995260 8.563937 5.189916 6.215799 5.559021 6.852025 5.737926 8.219445 8.552488 6.809055 8.095201 6.906806 9.230474 3.406226 8.225991 9.304961 2.169357 3.930880 1.095981 3.438773 2.180714 2.756249 7.040308 6.721389 6.213516 4.822685 8.999795 8.543450 9.646862 6.081543 10.206779 7.693293 8.526468 10.322337 2.520493 5.025010 0.000000 4.997703 7.265070 6.123659 5.019184 5.974801 5.593035 5.492104 7.069769 7.688550 7.317132 8.037027 8.158047 9.410480 3.405996 9.512179 10.079102 3.932139 2.169456 3.439277 1.095913 2.180528 2.758129 5.472404 4.990247 6.355141 4.602920 7.351557 7.751771 8.710851 7.851531 10.072256 6.436532 10.224606 11.156540 5.025757 2.528649 4.346243 0.000000 6.682989 9.966598 7.143423 7.485158 7.469454 8.105836 7.325921 9.606627 10.131459 8.829503 9.971772 9.155461 11.225222 4.840592 10.516293 11.483828 4.109337 4.614409 2.717536 3.425935 2.179973 1.103602 8.054846 7.811718 7.896315 6.280527 10.185602 10.034580 11.227285 8.432066 12.116945 9.070578 10.909779 12.535213 4.825681 5.575425 2.511251 3.748309 0.000000 6.663244 9.536786 7.470217 7.353381 7.121902 7.278077 6.633752 8.807368 9.574937 8.549961 9.583938 9.074826 10.913145 4.811745 10.476277 11.325347 4.345499 4.349172 3.077346 3.084439 2.172055 1.107279 7.009793 7.094543 7.114786 5.533030 9.299999 9.162469 10.633600 8.466936 11.741061 8.735692 10.990717 12.407230 5.194764 5.207097 3.186229 3.200969 1.780238 0.000000 6.685067 9.532342 7.444640 7.108382 7.597699 7.693099 7.242904 9.217946 9.839913 8.993038 9.950192 9.568140 11.284720 4.841569 10.952322 11.748181 4.617177 4.108773 3.429211 2.715102 2.180216 1.103596 7.530570 7.255196 7.935966 6.206592 9.621276 9.760609 10.905176 9.012346 12.068658 8.658882 11.493724 12.824700 5.574336 4.831316 3.751996 2.506809 1.787457 1.780230 0.000000 C17H19NO3S 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 0 298.2517999999998 AuxInfo=1/0/N:22,16,15,6,13,12,8,19,20,17,18,7,21,14,11,10,9,5,2,3,4,1/E:(8,9)(10,11)(20,21)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:41SOO1O1NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;s5s6;s6;s2s8;s5;s9s10;s10;s11;s1;s12;s13s15;s14;s14;s17;s18;s19s20;s21;s6;s6;s7;s7;s8;s8;s9;s12;s13;s2;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5404640 0.1616281 0.1442399 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= 76763 LenC2= 13283 LenP2D= 41535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.18D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 41 MxSgA2= 41. 1 Closed 1 0 1 -1335.50597205871 -1334.68603833905 0.819933719657 -1335.63691778046 -0.950879441412 -1335.93535778424 -0.298440003775 -1336.05883705231 -0.123479268073 -1336.19549683773 -0.136659785421 -1336.21457332124 -0.019076483512 -1336.23018405334 -0.015610732097 -1336.23192845959 -0.001744406247 -1336.23211927483 -0.000190815246 -1336.23216397277 -0.000044697934 -1336.23216890271 -0.000004929942 -1336.23214338862 0.000025514086 -1336.23214787480 -0.000004486175 -1336.23214026841 0.000007606391 -1336.23214903472 -0.000008766316 -1336.23214937957 -0.000000344844 -1336.23214938590 -0.000000006333 -1336.23214938780 -0.000000001903 -1336.23214938798 -0.000000000173 -1336.23214938797 0.000000000005 -1336.23214938797 -0.000000000002 -1336.23214939 22 1.330472421362e+03 -7.121742839220e+03 2.459988441575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 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= 780000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 7.92D+02 1.37D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.16D+02 3.35D+00. 123 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 7.39D-01 1.53D-01. 123 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.81D-04 1.67D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 6.73D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 6.53D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.42D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.972 18.509 222.601 -5.176 11.416 148.266 588.001 40.936 512.939 4.974 57.373 338.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6501.700S Sat Mar 3 12:28:53 2018 -88.28935 -18.77017 -18.76947 -18.72636 -14.04278 -9.96763 -9.95024 -9.94904 -9.94666 -9.94388 -9.94345 -9.94247 -9.93551 -9.93512 -9.92195 -9.91445 -9.91422 -9.91139 -9.91097 -9.90946 -9.90007 -9.89407 -7.88103 -5.90110 -5.89922 -5.89774 -0.96987 -0.89757 -0.87850 -0.85277 -0.81608 -0.77558 -0.74069 -0.72293 -0.70942 -0.69682 -0.67986 -0.66888 -0.63090 -0.60983 -0.59975 -0.58279 -0.55079 -0.54885 -0.52446 -0.51580 -0.48952 -0.47139 -0.45643 -0.44932 -0.44345 -0.43481 -0.41884 -0.41663 -0.40781 -0.40577 -0.40309 -0.39853 -0.39668 -0.38673 -0.38177 -0.37405 -0.36347 -0.36220 -0.35053 -0.34475 -0.33877 -0.33027 -0.32697 -0.31896 -0.31243 -0.30347 -0.29908 -0.27137 -0.26368 -0.25903 -0.25542 -0.24579 -0.24308 -0.23874 -0.23337 -0.22465 -0.20362 -0.19546 -0.11695 -0.08291 -0.06940 -0.04445 -0.04119 -0.02521 -0.00302 0.00811 0.06697 0.07206 0.07668 0.08528 0.09298 0.10105 0.10547 0.11009 0.11517 0.11780 0.12544 0.13149 0.13454 0.13554 0.13605 0.13754 0.14102 0.14998 0.15346 0.16070 0.16443 0.17193 0.17428 0.17663 0.18371 0.19481 0.20447 0.20540 0.21719 0.22471 0.22875 0.23777 0.23983 0.24619 0.25801 0.26800 0.27255 0.27404 0.28797 0.28997 0.29566 0.29866 0.30725 0.31154 0.31705 0.31917 0.32166 0.33135 0.33580 0.34072 0.34984 0.35712 0.35999 0.36427 0.36620 0.37105 0.37446 0.37789 0.38271 0.38425 0.39295 0.39861 0.40352 0.40416 0.40729 0.41135 0.42081 0.42961 0.43796 0.45076 0.45684 0.46712 0.47693 0.48422 0.49547 0.50343 0.50909 0.51780 0.53719 0.55715 0.57055 0.59324 0.59523 0.60277 0.60652 0.61406 0.61773 0.62940 0.63522 0.64439 0.66857 0.67816 0.69715 0.70054 0.71039 0.72374 0.73787 0.75105 0.75405 0.77507 0.80105 0.80719 0.82683 0.83814 0.85711 0.87227 0.88146 0.89894 0.91143 0.91427 0.92416 0.93586 0.94401 0.96072 0.97129 0.97716 0.99338 0.99479 1.01435 1.02265 1.02675 1.04779 1.05226 1.06464 1.07407 1.07843 1.09769 1.13154 1.13909 1.14732 1.15327 1.18327 1.18828 1.21127 1.23156 1.24423 1.25272 1.29351 1.31061 1.33727 1.38869 1.41488 1.43506 1.44607 1.49757 1.52028 1.59657 1.78820 5.10850 5.14890 5.18100 7.42604 22.27714 22.30647 22.50169 22.50667 22.54517 22.55024 22.57561 22.58915 22.59718 22.62959 22.65587 22.67001 22.68022 22.68652 22.68768 22.75275 22.78335 31.54299 41.43690 41.44932 41.58022 191.67156 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 S O 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 0.902226 -0.446598 -0.504762 -0.554249 -0.360229 -0.396008 -0.455222 -0.398420 -0.271154 0.185976 0.426318 -0.278815 -0.408950 -0.071258 -0.240070 -0.236110 -0.233989 -0.242094 -0.362670 -0.369206 0.448133 -0.798083 0.205696 0.237971 0.240705 0.240821 0.226941 0.192791 0.213659 0.261781 0.235605 0.371977 0.234951 0.232600 0.279680 0.290358 0.245430 0.246137 0.232613 0.242646 0.232873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N C C C C C C C C C C C C C C C C C 0.902226 -0.074621 -0.504762 -0.554249 -0.360229 0.047659 0.026303 0.021312 -0.057495 0.185976 0.426318 -0.017034 -0.173345 -0.071258 -0.005119 -0.003510 0.045691 0.048264 -0.117241 -0.123070 0.448133 -0.089951 0.00000 1.78568286e+00 5.16244332e-02 -2.39638115e+00 3.49971956e+02 1.85092477e+01 2.22601099e+02 -5.17634079e+00 1.14162420e+01 1.48265522e+02 -31.6075 -7.9815 -5.5002 0.0011 0.0018 0.0026 7.4713 20.1901 34.4082 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.5850 20.0427 34.3989 37.7422 71.8470 88.1492 105.4771 117.1989 137.6271 149.9690 181.7042 199.3460 218.5518 227.9426 250.2550 274.1453 290.3713 307.2241 313.1790 337.7715 351.7887 373.6969 390.0331 399.4586 405.7447 429.8559 476.1650 508.8598 529.6289 547.2981 560.6568 573.1741 591.9170 621.7999 649.5896 662.8355 693.1250 707.2034 755.9644 768.1114 770.0638 783.7896 793.3588 822.6549 824.8395 844.3853 850.3503 882.2499 915.8860 925.0122 938.8582 958.9953 959.7400 974.6837 983.8009 990.1830 993.1677 994.3067 1030.4285 1049.1340 1052.1759 1053.2275 1081.3326 1096.7279 1117.7525 1119.8383 1161.7463 1173.4276 1185.7406 1201.1952 1216.6078 1218.8681 1244.2815 1262.6405 1276.0889 1296.0278 1297.8041 1331.5710 1341.8003 1356.6680 1370.3004 1379.7076 1386.2571 1392.3270 1394.5083 1399.8679 1428.9626 1440.8464 1449.8362 1463.0627 1465.1314 1470.2080 1473.6842 1474.0478 1565.8326 1592.2705 1595.3802 1598.0094 2968.7133 2974.5530 2981.0346 2985.9214 3020.1330 3036.9906 3039.0140 3050.8098 3063.7658 3093.7880 3124.0061 3137.1663 3138.7249 3140.9483 3158.9327 3161.4556 3167.4860 3179.2519 3238.4373 1.0128 5.5728 3.8662 4.9369 5.2441 4.8802 4.5682 5.1651 5.7044 4.5804 7.4234 9.6322 3.9823 7.0042 4.0856 4.8301 3.9543 4.4085 4.7717 3.5475 3.4081 3.5770 3.9812 3.2255 2.8935 6.7656 4.1063 3.1353 3.3677 4.8372 2.8629 3.0306 5.5339 6.9586 2.4396 1.4745 3.6531 3.3185 2.5754 3.0065 2.6946 5.0409 3.0354 1.4248 2.8230 1.9660 1.2545 1.5587 9.8845 2.5848 2.7552 1.3182 1.4568 3.0882 1.3705 1.4183 1.3621 5.1728 3.5318 1.6028 2.4149 2.3285 2.3212 2.1252 2.1217 1.3048 1.3341 1.0764 1.1396 1.5641 2.1030 2.9760 1.7848 1.3918 1.2797 1.2163 1.2521 1.8265 1.3056 1.4138 2.1430 5.4125 1.4700 2.9168 1.3930 1.2186 2.0767 1.0982 1.1123 1.3031 1.6900 1.1052 1.6766 1.2822 6.0678 6.8236 6.0437 6.2109 1.0629 1.0623 1.0392 1.0640 1.0869 1.0986 1.0962 1.1000 1.0945 1.1002 1.0871 1.0891 1.0894 1.0899 1.0955 1.0958 1.0964 1.0978 1.0711 0.0006 0.0013 0.0027 0.0041 0.0159 0.0223 0.0299 0.0418 0.0637 0.0607 0.1444 0.2255 0.1121 0.2144 0.1508 0.2139 0.1964 0.2452 0.2757 0.2385 0.2485 0.2943 0.3568 0.3032 0.2807 0.7366 0.5486 0.4783 0.5566 0.8537 0.5302 0.5866 1.1424 1.5852 0.6065 0.3817 1.0340 0.9779 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