Gaussian 09 GINC-KIMIK2035 CBGUSER 000262768 EM64L-G09RevD.01 7-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 328.29919999999976 0 1 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5820.inp" -scrdir="/scratch/" chk=000262768.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 4 14 24 25 24 5 6 7 8 11 9 12 10 13 15 26 16 27 17 28 18 29 19 30 20 31 24 32 33 21 34 22 35 23 36 21 37 22 38 23 39 40 41 42 43 44 45 1.8572 1.8111 1.3798 1.453 1.2065 1.5163 1.5194 1.5099 1.4048 1.4042 1.4078 1.4024 1.4038 1.4063 1.3974 1.0912 1.3966 1.0927 1.3981 1.0914 1.3975 1.0876 1.3981 1.0908 1.3962 1.0956 1.4965 1.1105 1.111 1.3974 1.089 1.3986 1.0892 1.3969 1.0889 1.398 1.089 1.3973 1.0889 1.3987 1.089 1.0881 1.0882 1.0883 1.0945 1.0942 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 24 1 1 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 15 6 6 16 7 7 17 5 5 18 6 6 19 7 7 20 1 1 1 24 24 32 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 2 2 3 2 2 2 43 43 44 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 14 25 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 24 32 33 32 33 33 21 34 34 22 35 35 23 36 36 21 37 37 22 38 38 23 39 39 18 40 40 19 41 41 20 42 42 3 14 14 43 44 45 44 45 45 108.9345 116.5437 107.5313 98.3934 111.0831 112.4397 112.5564 113.8001 120.2345 120.8658 118.8736 119.0993 121.7137 119.1867 120.6796 120.4124 118.8888 120.5354 120.3271 119.1375 120.2301 120.7303 119.0331 120.5112 120.4694 119.0187 120.4343 120.8001 118.7651 120.2949 120.5548 119.1499 120.4354 120.4914 119.0699 103.8673 110.1317 112.7953 110.4708 111.9804 107.6063 120.2491 119.7129 120.038 120.2928 119.7174 119.9898 120.2541 119.6831 120.0627 120.3447 119.7171 119.9383 120.321 119.6637 120.0153 120.32 119.6225 120.0572 119.5441 120.2493 120.2065 119.6548 120.1383 120.2066 119.5848 120.2336 120.1816 122.0509 109.0682 128.8718 108.4866 102.8385 110.4519 112.0316 110.7191 111.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 4 25 25 24 24 24 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 26 26 6 6 27 27 7 7 28 28 5 5 29 29 6 6 30 30 7 7 31 31 1 1 32 32 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 14 14 14 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 5 6 7 24 32 33 3 14 43 44 45 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 17 28 17 28 20 31 20 31 21 34 21 34 22 35 22 35 23 36 23 36 21 37 21 37 22 38 22 38 23 39 23 39 2 3 2 3 2 3 18 40 18 40 19 41 19 41 20 42 20 42 15 40 15 40 16 41 16 41 17 42 17 42 89.2949 -153.8813 -34.2731 133.5006 -108.1944 12.0381 -3.6296 177.3787 -76.1296 165.0631 45.3917 131.217 -50.6597 23.9947 -157.882 -106.1193 72.004 -53.6876 126.1341 59.2897 -120.8886 -171.2356 8.5861 137.7159 -43.8925 17.071 -164.5374 -112.345 66.0466 179.6305 -0.3356 1.4702 -178.496 -179.686 0.0545 -1.5376 178.2028 178.1846 -2.7512 -1.6417 177.4225 -178.5866 1.6512 1.2349 -178.5273 179.2471 -0.466 0.8313 -178.8818 -179.2742 1.3849 -0.854 179.8051 -0.4773 179.5221 179.4892 -0.5114 0.8811 -179.2015 -178.1988 1.7185 -0.3164 179.8235 179.4008 -0.4592 0.6154 -179.3465 -179.1303 0.9078 -0.0651 179.8589 179.7004 -0.3756 0.3623 -179.4579 179.7125 -0.1077 -89.4314 91.6662 152.4975 -26.4048 32.5738 -146.3285 -0.4679 179.6469 179.5327 -0.3526 0.3021 -179.8869 -179.615 0.1959 -0.1886 179.9 179.671 -0.2405 0.3993 -179.7154 -179.6389 0.2464 -0.7113 179.4779 179.365 -0.4458 0.1653 -179.9232 179.9847 -0.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95850 LenC2= 16776 LenP2D= 52290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 88 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00126 0.00208 0.00416 0.00865 0.01119 0.01648 0.01706 0.01885 0.01937 0.01981 0.02035 0.02065 0.02083 0.02094 0.02097 0.02106 0.02112 0.02116 0.02116 0.02120 0.02120 0.02122 0.02128 0.02132 0.02133 0.02139 0.02147 0.02198 0.02227 0.02238 0.02320 0.02416 0.02591 0.03631 0.04432 0.05196 0.05525 0.06925 0.09466 0.10110 0.10199 0.10606 0.11782 0.12721 0.14319 0.14732 0.15391 0.15541 0.15779 0.15876 0.15956 0.15993 0.15996 0.15999 0.16004 0.16008 0.16021 0.16042 0.16067 0.16082 0.16150 0.16160 0.16368 0.17533 0.18434 0.20242 0.21229 0.21895 0.21953 0.22009 0.22029 0.22115 0.22417 0.23127 0.23357 0.23984 0.24362 0.24993 0.26145 0.29230 0.29397 0.31800 0.32437 0.32654 0.32860 0.33252 0.33899 0.34201 0.34288 0.34338 0.34425 0.34547 0.34765 0.34908 0.34924 0.34928 0.34931 0.34937 0.34973 0.35018 0.35028 0.35083 0.35200 0.35552 0.35878 0.36212 0.37728 0.40997 0.41682 0.41973 0.42052 0.42491 0.42706 0.44475 0.45054 0.45483 0.45519 0.45753 0.45861 0.45956 0.46033 0.46113 0.46197 0.46384 0.49841 0.50558 0.52705 0.94374 RFO step: Lambda=-1.79695185D-08. 1 2 0.00112590 0.00000075 0.00000042 0.00000008 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 R47 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 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 3.75798 3.61507 2.63862 2.80357 2.37091 2.91876 2.92049 2.90597 2.68752 2.67589 2.68826 2.67701 2.67946 2.69118 2.66727 2.07003 2.66314 2.07146 2.67556 2.06696 2.67267 2.06658 2.67317 2.06739 2.66191 2.07086 2.85704 2.07843 2.07616 2.67234 2.07116 2.67439 2.07065 2.66619 2.07075 2.66939 2.07059 2.66806 2.07104 2.67734 2.07089 2.07092 2.07068 2.07063 2.08413 2.07620 2.08423 1.81690 2.01767 1.94948 1.76128 1.86932 1.91554 1.96595 1.99195 2.06316 2.15256 2.06572 2.06772 2.14753 2.06656 2.12625 2.09401 2.06283 2.11192 2.08688 2.08436 2.11070 2.08257 2.08987 2.10849 2.09071 2.08397 2.10587 2.10855 2.06858 2.10633 2.09417 2.08263 2.11266 2.07584 2.09446 1.91324 1.87738 1.87699 1.92501 1.94229 1.92715 2.09792 2.08749 2.09776 2.09811 2.08908 2.09597 2.10207 2.08460 2.09651 2.10486 2.07884 2.09948 2.10208 2.08545 2.09565 2.09876 2.08832 2.09609 2.08006 2.10107 2.10203 2.08228 2.10024 2.10064 2.08152 2.10136 2.10028 2.14509 1.92698 2.21102 1.92185 1.82811 1.92369 1.94204 1.90559 1.94169 1.48324 -2.76558 -0.67701 -2.21577 -0.12242 1.95342 -0.02699 3.10063 -1.03726 -3.12689 1.06615 2.69865 -0.50737 0.76026 -2.44577 -1.47981 1.59736 -1.00364 2.19522 1.05564 -2.02869 -3.00191 0.19694 2.18581 -0.94086 0.03570 -3.09097 -2.16377 0.99275 3.08464 -0.06522 0.00421 3.13755 -3.08155 0.08105 -0.00447 -3.12506 -3.11469 0.01769 -0.02766 3.10471 3.10188 -0.02938 0.01751 -3.11375 -3.13292 0.01325 -0.00599 3.14018 3.13658 0.01794 0.00937 -3.10927 -0.00258 3.13466 -3.13592 0.00132 0.01810 -3.13141 -3.11424 0.01945 -0.00083 3.13860 3.13620 -0.00755 0.00314 -3.13481 3.12420 -0.01375 0.00216 -3.13599 3.13349 -0.00466 -0.00592 -3.14056 3.11248 -0.02216 -1.63987 1.48710 2.57932 -0.57690 0.43423 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0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00026 -0.00006 0.00002 -0.00002 -0.00015 0.00000 0.00011 0.00003 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00010 0.00009 0.00002 0.00000 -0.00001 0.00002 0.00006 -0.00008 0.00018 0.00010 -0.00010 -0.00008 -0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00042 0.00042 0.00038 0.00104 0.00110 0.00106 0.00008 0.00008 0.00075 0.00073 0.00076 -0.00026 -0.00005 -0.00025 -0.00004 -0.00037 -0.00016 0.00046 0.00066 0.00047 0.00067 0.00064 0.00084 -0.00074 -0.00065 -0.00072 -0.00063 -0.00084 -0.00075 0.00022 0.00025 0.00002 0.00005 -0.00026 -0.00021 -0.00005 0.00000 0.00007 0.00009 -0.00012 -0.00010 -0.00009 -0.00003 0.00010 0.00017 0.00009 0.00015 0.00000 0.00006 -0.00007 0.00003 0.00001 0.00012 0.00001 -0.00004 -0.00002 -0.00007 0.00005 0.00006 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00005 0.00004 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00008 -0.00009 -0.00002 -0.00002 -0.00013 -0.00012 -0.00023 -0.00023 -0.00042 -0.00041 -0.00028 -0.00027 -0.00002 -0.00005 0.00003 0.00000 0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00006 -0.00002 0.00004 0.00000 0.00003 0.00005 0.00008 -0.00006 -0.00002 -0.00005 -0.00001 0.00002 -0.00005 0.00001 -0.00005 3.75814 3.61500 2.63862 2.80363 2.37092 2.91874 2.92053 2.90594 2.68750 2.67592 2.68825 2.67703 2.67950 2.69116 2.66729 2.07002 2.66315 2.07146 2.67553 2.06697 2.67264 2.06659 2.67316 2.06739 2.66194 2.07086 2.85705 2.07846 2.07616 2.67232 2.07116 2.67438 2.07065 2.66621 2.07076 2.66942 2.07058 2.66807 2.07104 2.67733 2.07089 2.07092 2.07068 2.07062 2.08412 2.07619 2.08423 1.81717 2.01761 1.94950 1.76126 1.86916 1.91553 1.96606 1.99198 2.06323 2.15250 2.06573 2.06778 2.14748 2.06654 2.12624 2.09407 2.06278 2.11191 2.08690 2.08434 2.11070 2.08259 2.08986 2.10853 2.09069 2.08396 2.10588 2.10845 2.06867 2.10635 2.09417 2.08262 2.11268 2.07590 2.09438 1.91342 1.87748 1.87689 1.92493 1.94223 1.92712 2.09793 2.08746 2.09779 2.09812 2.08908 2.09596 2.10208 2.08459 2.09652 2.10485 2.07885 2.09948 2.10208 2.08546 2.09565 2.09878 2.08828 2.09611 2.08007 2.10108 2.10201 2.08227 2.10024 2.10065 2.08149 2.10137 2.10031 2.14506 1.92703 2.21100 1.92188 1.82809 1.92368 1.94206 1.90560 1.94168 1.48366 -2.76517 -0.67664 -2.21473 -0.12132 1.95448 -0.02692 3.10071 -1.03651 -3.12615 1.06692 2.69840 -0.50742 0.76001 -2.44581 -1.48017 1.59720 -1.00317 2.19588 1.05611 -2.02802 -3.00127 0.19778 2.18507 -0.94151 0.03498 -3.09160 -2.16460 0.99200 3.08486 -0.06497 0.00424 3.13760 -3.08180 0.08085 -0.00452 -3.12505 -3.11462 0.01777 -0.02778 3.10461 3.10179 -0.02940 0.01761 -3.11358 -3.13283 0.01340 -0.00599 3.14024 3.13650 0.01797 0.00938 -3.10915 -0.00257 3.13462 -3.13594 0.00125 0.01814 -3.13135 -3.11421 0.01949 -0.00084 3.13861 3.13614 -0.00760 0.00318 -3.13482 3.12418 -0.01382 0.00215 -3.13601 3.13341 -0.00475 -0.00594 -3.14058 3.11235 -0.02229 -1.64010 1.48687 2.57891 -0.57731 0.43395 -2.72226 0.00110 3.13565 -3.13607 -0.00152 0.00214 3.13605 -3.13152 0.00239 0.00444 3.13952 -3.13499 0.00008 -0.00140 -3.13594 3.13656 0.00202 -0.01221 3.13707 3.12593 -0.00797 -0.00109 -3.13616 3.13352 -0.00156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.005895 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.463614e-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 R47 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 25 25 25 4 14 24 25 24 5 6 7 8 11 9 12 10 13 15 26 16 27 17 28 18 29 19 30 20 31 24 32 33 21 34 22 35 23 36 21 37 22 38 23 39 40 41 42 43 44 45 1.9886 1.913 1.3963 1.4836 1.2546 1.5445 1.5455 1.5378 1.4222 1.416 1.4226 1.4166 1.4179 1.4241 1.4115 1.0954 1.4093 1.0962 1.4158 1.0938 1.4143 1.0936 1.4146 1.094 1.4086 1.0959 1.5119 1.0999 1.0987 1.4141 1.096 1.4152 1.0957 1.4109 1.0958 1.4126 1.0957 1.4119 1.0959 1.4168 1.0959 1.0959 1.0958 1.0957 1.1029 1.0987 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 24 1 1 1 5 5 6 4 4 8 4 4 9 4 4 10 5 5 15 6 6 16 7 7 17 5 5 18 6 6 19 7 7 20 1 1 1 24 24 32 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 2 2 3 2 2 2 43 43 44 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 25 25 25 14 25 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 24 32 33 32 33 33 21 34 34 22 35 35 23 36 36 21 37 37 22 38 38 23 39 39 18 40 40 19 41 41 20 42 42 3 14 14 43 44 45 44 45 45 104.101 115.6039 111.697 100.9138 107.1041 109.7521 112.6405 114.1306 118.2106 123.3325 118.3573 118.4719 123.0442 118.4053 121.825 119.9781 118.1915 121.0042 119.5693 119.4249 120.9343 119.3226 119.741 120.8076 119.7889 119.4029 120.6574 120.8113 118.5206 120.684 119.9873 119.3262 121.0466 118.9368 120.0036 109.6205 107.5658 107.5434 110.295 111.2849 110.4174 120.2022 119.6042 120.1931 120.2126 119.6957 120.0901 120.4398 119.4389 120.1212 120.5998 119.1086 120.2913 120.4401 119.4876 120.0721 120.25 119.6517 120.0971 119.1785 120.3826 120.4376 119.306 120.3347 120.3579 119.2623 120.3992 120.3374 122.9045 110.4077 126.6823 110.1141 104.7431 110.2194 111.2709 109.1825 111.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 4 4 4 25 25 24 24 24 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 13 13 4 4 10 10 5 5 26 26 6 6 27 27 7 7 28 28 5 5 29 29 6 6 30 30 7 7 31 31 1 1 32 32 33 33 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 14 14 14 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 5 6 7 24 32 33 3 14 43 44 45 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 17 28 17 28 20 31 20 31 21 34 21 34 22 35 22 35 23 36 23 36 21 37 21 37 22 38 22 38 23 39 23 39 2 3 2 3 2 3 18 40 18 40 19 41 19 41 20 42 20 42 15 40 15 40 16 41 16 41 17 42 17 84.9834 -158.4563 -38.79 -126.9543 -7.0141 111.9227 -1.5466 177.6529 -59.4304 -179.1573 61.086 154.6215 -29.0701 43.5595 -140.1322 -84.7867 91.5217 -57.5041 125.7767 60.4836 -116.2356 -171.997 11.2837 125.2375 -53.9076 2.0453 -177.0997 -123.9748 56.8801 176.7368 -3.7365 0.2414 179.7681 -176.5597 4.6441 -0.2564 -179.0526 -178.4584 1.0133 -1.5848 177.8869 177.7248 -1.6832 1.0035 -178.4045 -179.503 0.7591 -0.3433 179.9188 179.7126 1.0278 0.5368 -178.148 -0.1478 179.6027 -179.6752 0.0754 1.0369 -179.4163 -178.4326 1.1142 -0.0477 179.8283 179.6912 -0.4327 0.18 -179.6114 179.0034 -0.7881 0.1237 -179.6789 179.5355 -0.267 -0.3389 -179.9408 178.332 -1.2699 -93.9575 85.2045 147.7843 -33.0537 24.8793 -155.9587 0.0639 179.6621 -179.6852 -0.087 0.1199 179.6822 -179.4251 0.1372 0.2548 179.8775 -179.6204 0.0023 -0.0799 -179.678 179.709 0.111 -0.6956 179.7422 179.1058 -0.4564 -0.0633 -179.6863 179.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.29919999999976 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4.901461 1.091436 2.840202 4.124826 3.416003 4.589565 3.624720 6.037448 2.150910 3.562997 5.426013 3.883176 3.910394 6.263337 3.405046 5.857101 7.183692 3.332218 5.121654 0.000000 2.855399 4.818517 4.906953 2.763574 2.172297 4.191429 3.170030 3.413228 4.722670 3.383069 1.087640 5.306000 4.149850 2.621675 3.880404 6.118643 4.452589 2.144487 6.578948 5.057144 3.401000 6.927549 5.188635 4.112817 6.248567 4.326315 4.302055 3.209100 0.000000 4.107822 5.193952 6.720440 2.778393 3.883866 2.170737 2.499113 4.129972 3.418957 3.174536 5.101741 1.090844 2.637052 5.126409 5.464783 3.885814 3.832796 6.230592 2.151828 3.400588 6.389204 3.406313 3.934224 5.687514 6.087944 3.586066 4.333778 3.708054 5.381994 0.000000 2.791894 2.341493 4.155542 2.750076 4.203278 3.090553 2.177506 5.228750 4.162317 3.419743 4.856905 3.138085 1.095607 3.006525 6.536113 5.011756 3.888705 6.242744 4.207927 2.153170 6.972664 5.033773 3.410033 3.085272 3.294230 5.214912 4.658674 4.333316 4.535595 2.870754 0.000000 2.428535 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74107 1.22729 0.97846 1.00705 1.07700 0.85389 1.78729 1.81051 1.79812 0.21302 0.20903 0.21130 0.55393 0.85488 0.69299 0.27376 0.86076 0.56749 1.13236 0.85932 0.95036 0.87334 1.23850 1.01971 1.18181 0.44528 0.16762 0.38755 1.13246 0.85922 0.97517 0.83070 1.04010 1.27670 1.09388 0.29620 0.41200 0.27854 1.17431 0.81356 0.69456 0.92136 0.83876 0.90167 0.86665 0.15564 0.20749 0.11731 1.17436 0.81374 0.75317 0.36928 0.93040 0.85232 0.81624 -0.25147 -0.03529 0.06791 1.17436 0.81377 0.75095 0.37646 0.83563 0.91429 0.84970 0.01854 -0.17582 0.02656 1.17434 0.81376 0.74892 0.39437 0.81284 0.87835 0.91721 0.19282 -0.08261 -0.25457 1.17435 0.81394 0.75196 0.55073 0.93371 0.87440 0.82542 0.18091 0.13347 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-1248.8422 -971.8702 -55.0982 16.1993 -73.4981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.29919999999976 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501524 0.000000 3.519642 2.329611 0.000000 1.988639 5.207869 4.557382 0.000000 2.934513 5.692456 4.409293 1.544540 0.000000 2.739869 6.235272 5.858814 1.545455 2.527335 0.000000 2.849254 5.506269 4.974031 1.537773 2.564950 2.587728 0.000000 4.228899 7.112830 5.736829 2.546547 1.422172 2.923534 3.339305 0.000000 3.084435 6.454059 6.109459 2.551138 3.069870 1.422566 3.891612 3.384427 0.000000 3.993152 6.179690 5.253418 2.583566 2.888870 3.721601 1.417911 3.382373 4.990270 0.000000 3.216038 5.120608 3.402795 2.606591 1.416018 3.774978 3.463823 2.437352 4.077768 3.557743 0.000000 3.897971 7.322575 7.085060 2.604387 3.621382 1.416614 2.965367 3.667600 2.438811 3.994540 4.976568 0.000000 3.225647 5.612976 5.641349 2.565414 3.892843 3.148145 1.424111 4.662362 4.455382 2.438533 4.757409 3.135737 0.000000 1.913014 2.389072 2.475105 3.077012 3.767131 4.304719 3.130832 5.156988 4.921060 3.832788 3.579364 5.276471 3.371693 0.000000 5.357759 7.898523 6.204891 3.859359 2.466322 4.291701 4.584221 1.411457 4.532826 4.336773 2.822016 5.023681 5.962867 6.119550 0.000000 4.353302 7.652218 7.462729 3.860857 4.372891 2.463916 5.049153 4.397725 1.409273 6.152035 5.419131 2.821350 5.427315 6.226189 5.442094 0.000000 5.091950 6.870042 6.119230 3.884515 4.302792 4.902938 2.464028 4.701640 6.250222 1.415843 4.874827 4.902038 2.816105 4.597944 5.556844 7.334461 0.000000 4.599904 6.165074 4.141258 3.898137 2.459219 4.910896 4.675214 2.812891 5.070753 4.473911 1.414315 6.045858 6.037775 4.864178 2.437819 6.295896 5.703687 0.000000 4.969052 8.405827 8.285621 3.898105 4.775073 2.460293 4.378050 4.613946 2.815497 5.376931 6.124192 1.414581 4.414470 6.517576 5.850995 2.439740 6.227299 7.103109 0.000000 4.512170 6.365473 6.455419 3.868621 5.028696 4.477626 2.466065 5.688317 5.825978 2.820787 5.806120 4.225753 1.408623 4.221563 6.897603 6.731445 2.439689 6.995602 5.411703 0.000000 5.517138 7.494894 5.537119 4.397527 2.855410 5.129380 5.144459 2.449529 5.270518 4.813953 2.455530 6.075765 6.560359 6.005588 1.414140 6.315395 6.014907 1.412582 6.997127 7.483322 0.000000 5.160697 8.555961 8.456872 4.396873 5.090196 2.852793 5.252835 4.934069 2.448707 6.321035 6.319136 2.453195 5.417430 6.929643 6.046717 1.415228 7.332029 7.221461 1.411878 6.562199 7.113640 0.000000 5.313647 6.962643 6.677055 4.394439 5.201940 5.217447 2.856839 5.712229 6.609791 2.453428 5.862804 5.005052 2.449957 4.774275 6.732516 7.592020 1.410887 6.860964 6.248568 1.416788 7.256892 7.443846 0.000000 2.808517 1.396299 1.254629 4.182172 4.469706 5.401935 4.486990 5.880694 5.737768 5.011452 3.813539 6.539498 4.875990 1.511880 6.605325 7.051549 5.803940 4.855887 7.724635 5.687624 6.180129 7.952661 6.115898 0.000000 4.738127 1.483585 2.734028 6.437119 6.698999 7.452709 6.856713 8.090228 7.499762 7.441012 5.902019 8.627889 7.067279 3.763441 8.706883 8.669255 8.158265 6.721649 9.669637 7.819171 8.107746 9.692842 8.341094 2.437434 0.000000 4.578093 7.738741 6.588413 2.724651 2.181752 2.607988 3.367071 1.095414 3.193678 3.529065 3.432155 2.962914 4.515347 5.667220 2.170557 3.964826 4.735139 3.908263 3.773715 5.504968 3.437602 4.219958 5.604227 6.575977 8.816932 0.000000 2.827711 5.905061 5.432902 2.726149 2.907277 2.180050 4.231433 3.434080 1.096169 5.256018 3.569006 3.432259 4.937892 4.640669 4.395375 2.172631 6.594001 4.500238 3.911422 6.337671 4.861661 3.439785 7.061568 5.190792 6.801588 3.576449 0.000000 4.315653 6.456918 5.149843 2.795195 2.474931 3.977315 2.178953 2.768794 5.080075 1.093789 2.974782 4.424164 3.434814 4.223653 3.461518 6.275406 2.172921 3.626308 5.756565 3.914510 3.844745 6.569617 3.438339 5.166480 7.586853 3.140712 5.214097 0.000000 2.766351 4.069049 2.325436 2.848034 2.188013 4.138073 3.611550 3.439526 4.419325 3.847564 1.093587 5.400388 4.717466 2.774757 3.915148 5.806517 5.061026 2.161763 6.586234 5.748433 3.433619 6.765706 5.901143 2.758914 4.818420 4.351972 3.812529 3.478007 0.000000 4.262858 7.502244 7.252584 2.827799 3.890487 2.180108 2.585557 3.932271 3.435751 3.438933 5.232117 1.094016 2.570061 5.300433 5.274490 3.915225 4.105033 6.303539 2.171142 3.405345 6.331384 3.437959 4.097595 6.678333 8.876142 3.217036 4.343611 4.029948 5.642323 0.000000 2.925779 5.422190 5.802408 2.748216 4.257047 2.960012 2.176962 5.092877 4.088991 3.429816 5.137970 2.953178 1.095850 3.418277 6.458822 4.938743 3.911695 6.494971 4.056336 2.174606 7.069516 4.931532 3.442549 4.895527 6.885660 4.898434 4.609668 4.339696 5.009994 2.652321 0.000000 2.477765 3.275161 2.705790 2.873118 3.377449 4.305967 2.581915 4.682489 5.131506 2.937785 3.199733 5.183339 3.064781 1.099859 5.582489 6.482209 3.655247 4.412310 6.528867 3.759432 5.478270 7.091914 4.022814 2.156156 4.539216 5.221026 4.937499 3.291147 2.563942 5.045813 3.462408 0.000000 2.476636 2.465415 3.319381 3.711022 4.662856 4.760056 3.494955 6.005489 5.450189 4.281086 4.635018 5.535780 3.271596 1.098658 7.062205 6.650064 4.794679 5.940730 6.728661 3.921173 7.042168 7.219832 4.647389 2.167664 3.938104 6.385125 5.303267 4.881964 3.870554 5.466861 3.167593 1.805501 0.000000 6.329281 8.983081 7.298237 4.719003 3.453817 4.922591 5.361515 2.172988 5.124201 5.045147 3.917967 5.439616 6.691399 7.160225 1.096010 5.819995 6.156211 3.434972 6.091191 7.560561 2.181737 6.276007 7.335516 7.694455 9.798440 2.491051 5.107288 4.180737 5.011122 5.671502 7.200253 6.599816 8.070590 0.000000 4.964789 8.041856 7.873806 4.722725 5.067018 3.452274 6.018810 5.084367 2.171791 7.111858 5.945304 3.917060 6.429852 6.872023 5.959838 1.095743 8.341828 6.708829 3.435351 7.761743 6.724114 2.181392 8.634085 7.524605 8.922444 4.760210 2.495953 7.161478 6.298558 5.010939 5.895431 7.218972 7.329795 6.304152 0.000000 6.015139 7.581942 6.617486 4.757112 4.901377 5.811753 3.450199 5.143316 7.124464 2.174963 5.327169 5.816062 3.911851 5.400025 5.765407 8.215137 1.095796 5.929296 7.110972 3.436448 6.137113 8.216617 2.177861 6.459515 8.784723 5.238207 7.423138 2.491426 5.576056 5.012933 5.007380 4.373558 5.657329 6.277550 9.207632 0.000000 5.155584 6.098463 3.894954 4.773847 3.443540 5.863266 5.498099 3.908510 5.954546 5.252854 2.169930 7.053390 6.808211 5.162742 3.435591 7.192461 6.389729 1.095709 8.124720 7.717554 2.181136 8.195697 7.543053 4.839820 6.431068 5.003896 5.266493 4.421652 2.469539 7.307120 7.256013 4.762130 6.252871 4.348253 7.526775 6.542885 0.000000 5.906374 9.287275 9.223974 4.776386 5.675257 3.447424 4.995253 5.412048 3.911353 5.886003 7.058444 2.174482 4.857557 7.338367 6.610595 3.435931 6.544129 8.014874 1.095948 5.631025 7.831481 2.178353 6.436188 8.622507 10.597929 4.471655 5.007182 6.335688 7.541242 2.489877 4.542662 7.293700 7.457981 6.741095 4.345856 7.390066 9.058161 0.000000 5.126069 6.752146 7.164535 4.735757 6.009355 5.166395 3.454004 6.689034 6.454546 3.916612 6.791168 4.780238 2.170837 4.821920 7.938421 7.239742 3.435414 8.025526 5.803594 1.095869 8.544280 6.963616 2.182977 6.272917 8.217265 6.442809 7.016359 5.010357 6.659327 3.972844 2.498853 4.528463 4.294382 8.588314 8.257144 4.346775 8.729497 5.902004 0.000000 6.567288 8.342678 6.267257 5.493259 3.951277 6.187113 6.200740 3.444170 6.255136 5.764722 3.449471 7.098189 7.622003 6.984961 2.183662 7.221418 6.880693 2.182845 7.957785 8.494730 1.095884 8.024274 8.177828 7.035607 8.833590 4.343416 5.810190 4.740145 4.335582 7.349298 8.157639 6.441406 8.038081 2.519609 7.549438 6.877214 2.520430 8.766170 9.567614 0.000000 6.188575 9.523627 9.493686 5.492521 6.143772 3.948548 6.319875 5.895526 3.442624 7.369512 7.357670 3.447128 6.413075 7.978871 6.919929 2.184025 8.336475 8.201578 2.181255 7.497358 8.018162 1.095758 8.399505 8.980353 10.630893 5.135950 4.345516 7.615510 7.817563 4.342283 5.882606 8.173811 8.231202 7.040496 2.518006 9.208559 9.171454 2.514855 7.820913 8.875838 0.000000 6.346210 7.729852 7.516813 5.490142 6.264630 6.279416 3.952565 6.723322 7.679482 3.447789 6.875889 5.968951 3.443549 5.665126 7.680254 8.620329 2.180777 7.814550 7.142573 2.185436 8.187732 8.392163 1.095728 6.952650 9.084466 6.591317 8.152105 4.343437 6.891776 5.000870 4.348638 4.914430 5.432663 8.231780 9.674070 2.515254 8.452493 7.217650 2.519775 9.061371 9.308299 0.000000 4.711751 2.131363 2.715681 6.384983 6.480856 7.318849 7.031982 7.817872 7.182051 7.644457 5.607124 8.586897 7.397338 4.100970 8.339686 8.316231 8.515059 6.313120 9.562781 8.293225 7.679131 9.447602 8.821424 2.722877 1.102874 8.588879 6.367406 7.673064 4.568485 8.950718 7.193170 4.871297 4.488744 9.414988 8.459003 9.140962 5.971749 10.548739 8.770703 8.352349 10.357804 9.643673 0.000000 5.341028 2.058575 3.798941 7.163244 7.575644 8.066658 7.551844 8.977924 8.077280 8.232548 6.879503 9.181606 7.591466 4.445539 9.669421 9.159011 8.890056 7.759849 10.155028 8.300276 9.131235 10.148527 8.929388 3.315224 1.098677 9.641126 7.420972 8.472723 5.806974 9.440091 7.294090 5.314289 4.387097 10.756335 9.376068 9.566388 7.504097 11.055128 8.570637 9.881206 11.039194 9.630209 1.817301 0.000000 5.387890 2.132726 2.720442 6.901371 7.031711 8.062903 7.185051 8.401504 8.214224 7.574401 6.104087 9.230474 7.462211 4.135159 8.911775 9.453230 8.193253 6.788222 10.356023 8.090789 8.198367 10.461275 8.443717 2.736496 1.102925 9.193816 7.516603 7.658009 5.016257 9.393060 7.424678 4.699858 4.351590 10.005259 9.753847 8.702154 6.373516 11.270094 8.529668 8.850534 11.437519 9.118064 1.797814 1.817121 0.000000 0.2295117 0.1597927 0.1509686 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= 286 286 286 286 286 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95850 LenC2= 16538 LenP2D= 51142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1396.98582261729 -1397.03432810874 -0.048505491447 -1397.26417397457 -0.229845865832 -1396.39373303391 0.870440940655 -1397.31642011259 -0.922687078672 -1397.40077471064 -0.084354598051 -1397.40200017193 -0.001225461297 -1397.40219818174 -0.000198009808 -1397.40224152246 -0.000043340720 -1397.40225195443 -0.000010431970 -1397.40249270662 -0.000240752189 -1397.40250041707 -0.000007710446 -1397.40249945116 0.000000965907 -1397.40250056136 -0.000001110199 -1397.40250060062 -0.000000039262 -1397.40250060166 -0.000000001036 -1397.40250060189 -0.000000000236 -1397.40250060182 0.000000000075 -1397.40250060 18 1.392655267170e+03 -7.931554253553e+03 2.811984324229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 4.19887667e-01 -7.85652752e-01 -7.47836312e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 6 6 6 6 6 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 -0.001166917 0.014930145 0.037213481 0.006782929 -0.008474485 -0.012171364 -0.037994143 0.034242052 0.047560168 0.007241736 -0.000539254 -0.008699230 0.006085503 -0.001783314 0.000268884 0.004455424 -0.004219778 -0.005485955 0.001774623 0.001677707 -0.000869679 0.005854858 -0.004610690 0.002074517 0.001728317 0.007691823 0.001820107 0.004063049 0.006564167 -0.005692758 -0.004699131 0.000637161 -0.002362183 -0.001029845 -0.005608030 -0.005656781 0.000813543 -0.004343517 0.009850652 -0.024285404 0.011322229 -0.025143329 0.008874636 0.004339441 -0.002829788 0.000752389 0.007831154 0.005642880 0.001934285 -0.000958846 -0.009800086 -0.009330112 0.002532005 -0.003500237 0.005447257 -0.007987137 0.000893507 -0.003014942 -0.006653944 0.005211451 0.003819210 0.008577418 -0.005679984 0.007750790 -0.003088213 0.007207394 -0.002891748 -0.008727908 -0.006248337 0.018735912 -0.024997790 -0.042918447 -0.000128748 -0.005575543 -0.000444607 0.000639926 -0.001332527 0.001422050 -0.001921082 0.000946290 -0.000838283 0.000314180 0.001867950 0.000129894 -0.003670262 -0.001478054 0.001710015 -0.001313307 -0.000526599 -0.001388191 0.001046456 0.001956800 -0.002365329 0.000801682 -0.004000102 0.003580157 0.002261549 -0.000160903 0.008712129 0.004423686 0.001409966 -0.000735726 0.001102691 0.003285193 0.002840188 0.000919061 -0.000111354 -0.004651087 -0.003610183 0.002258659 -0.002125741 0.002500749 -0.004077664 -0.000150495 -0.002029723 -0.003417025 0.002171680 0.000978963 0.004299887 -0.002862200 0.003841431 -0.000975868 0.003474964 -0.001566879 -0.004109086 -0.003024304 -0.000012827 -0.002441174 0.007182983 -0.001886985 -0.005772065 0.003796105 -0.004392595 -0.000399177 0.002880914 0.047560168 0.009841744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1397.43026122035 -1397.43033095535 -0.000069735004 -1397.43033063492 0.000000320435 -1397.43033121215 -0.000000577237 -1397.43033138762 -0.000000175467 -1397.43033141467 -0.000000027049 -1397.43033141540 -0.000000000734 -1397.43033141553 -0.000000000131 -1397.43033141548 0.000000000053 -1397.43033142 9 1.391150533332e+03 -7.797194722387e+03 2.745869310249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.082175 -18.811858 -18.764277 -10.034234 -9.964825 -9.951912 -9.935446 -9.924874 -9.922646 -9.915628 -9.912274 -9.911672 -9.910954 -9.908345 -9.908278 -9.907699 -9.907370 -9.906678 -9.905139 -9.904313 -9.902814 -9.902417 -9.900470 -9.900054 -9.894885 -7.682074 -5.706058 -5.701027 -5.690624 -1.011601 -0.933276 -0.800979 -0.776822 -0.770702 -0.740244 -0.716174 -0.681527 -0.680102 -0.673609 -0.669774 -0.667923 -0.658060 -0.622274 -0.581817 -0.556185 -0.550138 -0.539828 -0.536628 -0.533340 -0.509748 -0.502086 -0.471054 -0.464579 -0.449335 -0.446544 -0.428582 -0.422448 -0.416646 -0.415048 -0.408627 -0.399856 -0.397746 -0.391516 -0.381085 -0.379811 -0.378043 -0.375216 -0.371809 -0.370461 -0.363572 -0.357130 -0.338276 -0.327314 -0.322688 -0.317886 -0.313926 -0.308638 -0.307133 -0.305035 -0.301437 -0.292296 -0.290653 -0.274263 -0.260941 -0.236879 -0.233767 -0.230473 -0.228774 -0.224561 -0.219265 -0.211311 -0.190910 -0.071626 -0.060383 -0.046050 -0.042665 -0.039439 -0.032286 -0.027737 0.006803 0.028305 0.046674 0.086645 0.091564 0.093329 0.094359 0.098381 0.104714 0.106544 0.122765 0.130199 0.131951 0.132514 0.135058 0.136913 0.140260 0.142210 0.144505 0.149151 0.157383 0.159206 0.161138 0.166433 0.171006 0.177869 0.181620 0.188543 0.193795 0.200589 0.213675 0.218206 0.223260 0.226985 0.234256 0.234793 0.237623 0.243755 0.248301 0.250451 0.253283 0.264103 0.268640 0.270248 0.277858 0.279704 0.284442 0.287793 0.298747 0.304857 0.306529 0.315079 0.323400 0.328594 0.333827 0.340508 0.342674 0.347247 0.349027 0.353715 0.358583 0.363742 0.367504 0.371300 0.372581 0.373441 0.379231 0.390442 0.393274 0.396704 0.400801 0.403855 0.410691 0.411581 0.412611 0.423299 0.424962 0.431925 0.433969 0.439282 0.447250 0.449648 0.456036 0.460958 0.470598 0.481139 0.492920 0.498002 0.505605 0.513016 0.515857 0.517855 0.542417 0.553560 0.559842 0.564728 0.578799 0.584641 0.594214 0.612487 0.619655 0.620466 0.624544 0.631771 0.638288 0.640395 0.646289 0.657227 0.662156 0.681309 0.690400 0.701144 0.705842 0.708729 0.717815 0.718292 0.730610 0.742197 0.751830 0.764459 0.787580 0.798450 0.834813 0.838979 0.847804 0.867496 0.878423 0.891653 0.910352 0.917824 0.927350 0.935219 0.946454 0.954762 0.960085 0.977062 0.994137 1.004134 1.016580 1.017917 1.039558 1.041663 1.048586 1.055561 1.060525 1.084594 1.099517 1.111411 1.117778 1.138416 1.154885 1.159357 1.186045 1.196472 1.206062 1.223033 1.237898 1.273247 1.308609 1.317406 1.325425 1.340525 1.392904 1.414821 1.439552 1.512636 1.517563 1.538637 1.678463 1.708197 5.195564 5.225094 5.345165 7.481609 22.287938 22.383307 22.391304 22.409577 22.498878 22.550628 22.553157 22.563001 22.574264 22.578029 22.586154 22.624028 22.646902 22.663414 22.680170 22.684911 22.689442 22.702532 22.752825 22.777664 22.782676 22.800331 41.493738 41.532839 191.723234 121.096173 29.116171 29.117087 15.957312 15.958568 15.958566 15.955030 15.954531 15.954776 15.954366 15.955741 15.955613 15.955613 15.953737 15.954190 15.955552 15.955898 15.955619 15.954120 15.954230 15.955486 15.956047 15.954017 15.955552 15.953414 18.394251 17.453430 17.461480 17.474519 2.490432 2.825205 1.443884 1.490524 1.491145 1.587028 1.595679 1.581904 1.609329 1.629302 1.633801 1.643454 1.787997 1.661907 1.895044 1.425160 1.475963 1.544199 1.504763 1.517343 1.771902 1.475406 0.995949 0.998965 1.305702 1.267956 1.406903 1.611724 1.350414 1.372476 1.427542 1.331753 1.354634 1.329609 1.463098 1.279228 1.373654 1.231652 1.246402 1.297178 1.331583 1.406348 1.411600 1.052474 1.272702 1.132107 1.290190 2.077591 1.361516 1.451238 1.453045 1.454251 1.471366 1.687919 2.291142 2.000562 1.225149 1.236783 1.396912 1.294208 1.194258 1.301209 1.923815 2.059958 1.718803 1.416063 1.504049 1.433600 1.515006 1.470122 1.803835 2.123394 2.055430 1.605498 1.206416 1.555168 1.360703 1.193932 1.305648 1.603347 1.281674 1.245541 1.248803 1.172794 1.253046 1.214160 1.564617 1.326059 1.174906 1.266364 1.333235 1.342618 1.364937 1.389895 1.122585 1.491476 1.310579 1.802884 1.800214 1.571529 0.970132 1.643247 1.131500 1.350225 1.124033 1.345388 1.167963 1.306795 1.211786 1.191534 1.164700 1.216180 1.412094 1.390949 1.426246 1.524058 1.552133 1.524813 1.615750 1.551281 1.583858 1.522415 1.669722 1.637341 1.613515 1.704760 1.600619 1.675258 1.830894 1.752750 1.670731 1.822062 1.816047 1.665588 1.770082 1.557495 1.668982 1.712096 1.924945 1.687757 1.902331 1.911910 1.880147 1.765052 1.892358 1.796644 1.963532 2.049118 2.020318 1.964097 1.906661 1.870640 2.027560 1.981080 2.214302 2.131597 2.563060 2.144783 2.263537 2.418879 1.922096 2.337480 1.725760 1.940512 2.075499 2.120556 2.214141 2.086994 2.024680 2.710611 2.845273 2.664930 1.978733 2.664949 2.612346 2.022106 2.728574 2.014521 2.177439 2.080812 2.260078 2.385990 2.515949 2.606849 2.491351 2.621335 2.594936 2.671227 2.600230 2.312790 2.405042 2.471285 2.848285 2.695101 2.764012 2.636441 2.798817 2.800728 2.865191 2.950746 2.917716 2.917893 2.931665 2.927531 2.915398 2.895186 2.961771 2.844148 2.931670 2.959795 2.874979 2.576758 2.968351 2.979587 2.993854 2.730930 2.892647 2.854115 2.817424 2.651585 2.890720 2.686922 2.753046 2.761364 2.688675 2.677311 2.838045 2.734029 3.125442 3.143376 2.825193 2.909608 2.860509 2.977887 3.081080 2.936018 3.010063 3.007175 5.155608 5.026875 13.878810 13.841964 13.859717 29.736027 57.408092 57.406261 57.405796 57.404535 57.391151 57.411196 57.408478 57.406423 57.405679 57.405126 57.403826 57.389720 57.401222 57.396147 57.398619 57.396971 57.398788 57.399299 57.389238 57.381230 57.381949 57.386490 105.848902 105.843119 495.267209 1.391150533332D+03 PT72952.400S Wed Mar 7 10:13:52 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O C C C C C 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 0.282152 -0.255855 -0.194960 -0.691332 0.509339 0.415577 0.404581 -0.402221 -0.305749 -0.386003 -0.335669 -0.396231 -0.313267 -0.804586 -0.251880 -0.262909 -0.258469 -0.265453 -0.254573 -0.263808 -0.244259 -0.248126 -0.256207 0.272638 -0.503372 0.269048 0.273055 0.266854 0.255523 0.263658 0.288466 0.288384 0.304902 0.232105 0.232079 0.231041 0.229617 0.230405 0.231916 0.232536 0.232268 0.231800 0.242265 0.227319 0.247401 0.00000 -9.95191 -9.93545 -9.92487 -9.92265 -9.91563 -9.91227 -9.91167 -9.91095 -9.90834 -9.90828 -9.90770 -9.90737 -9.90668 -9.90514 -9.90431 -9.90281 -9.90242 -9.90047 -9.90005 -9.89489 -7.68207 -5.70606 -5.70103 -5.69062 -1.01160 -0.93328 -0.80098 -0.77682 -0.77070 -0.74024 -0.71617 -0.68153 -0.68010 -0.67361 -0.66977 -0.66792 -0.65806 -0.62227 -0.58182 -0.55618 -0.55014 -0.53983 -0.53663 -0.53334 -0.50975 -0.50209 -0.47105 -0.46458 -0.44934 -0.44654 -0.42858 -0.42245 -0.41665 -0.41505 -0.40863 -0.39986 -0.39775 -0.39152 -0.38108 -0.37981 -0.37804 -0.37522 -0.37181 -0.37046 -0.36357 -0.35713 -0.33828 -0.32731 -0.32269 -0.31789 -0.31393 -0.30864 -0.30713 -0.30504 -0.30144 -0.29230 -0.29065 -0.27426 -0.26094 -0.23688 -0.23377 -0.23047 -0.22877 -0.22456 -0.21926 -0.21131 -0.19091 -0.07163 -0.06038 -0.04605 -0.04267 -0.03944 -0.03229 -0.02774 0.00680 0.02830 0.04667 0.08665 0.09156 0.09333 0.09436 0.09838 0.10471 0.10654 0.12277 0.13020 0.13195 0.13251 0.13506 0.13691 0.14026 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74112 1.22723 0.97940 1.00668 1.08422 0.87497 1.78898 1.80982 1.79395 0.21323 0.20933 0.21266 0.56699 0.84303 0.62815 0.40715 0.87612 0.55259 1.13243 0.85926 0.95602 0.88592 1.07351 1.20030 1.13413 0.26979 0.41614 0.33072 1.13253 0.85916 0.97554 0.86075 1.20184 1.04332 1.13070 0.40651 0.25206 0.38327 1.17450 0.81362 0.69936 0.91053 0.80782 0.88894 0.82334 0.18044 0.15376 0.13576 1.17440 0.81381 0.75001 0.41727 0.92110 0.85487 0.80248 -0.22230 -0.11322 0.11516 1.17441 0.81385 0.75074 0.41265 0.86356 0.85811 0.85235 -0.13303 -0.04709 0.01377 1.17440 0.81383 0.74883 0.42696 0.77886 0.89676 0.90294 0.24747 -0.15023 -0.22283 1.17438 0.81397 0.75196 0.55049 0.93008 0.88456 0.80072 0.21210 0.08138 0.17433 1.17438 0.81400 0.75304 0.54621 0.91102 0.85112 0.85179 0.12261 0.18803 0.11046 1.17439 0.81395 0.75257 0.57784 0.74970 0.95253 0.90976 0.22544 0.16211 0.05902 1.17438 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0.92953 0.91910 0.24032 0.06938 0.04066 1.17467 0.81393 0.80817 0.22913 0.83336 0.83261 0.76027 0.04054 0.07920 0.10744 1.17437 0.81434 0.75223 0.67214 0.77342 0.91374 0.94217 0.10813 0.16254 0.18899 0.51602 0.22580 0.51397 0.22694 0.51356 0.21928 0.51059 0.20294 0.51513 0.22273 0.51370 0.20306 0.50143 0.20153 0.50658 0.20426 0.51620 0.25767 0.51597 0.25707 0.51573 0.25567 0.51544 0.25063 0.51614 0.25726 0.51604 0.25309 0.51594 0.25747 0.51584 0.25512 0.51566 0.25408 0.50943 0.24488 0.51298 0.25177 0.50960 0.24820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O C C C C C 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 0.184369 -0.258217 -0.245686 -0.588057 0.486430 0.440675 0.383009 -0.373949 -0.322678 -0.377307 -0.389684 -0.404709 -0.354723 -0.739922 -0.246765 -0.245077 -0.251961 -0.260099 -0.247168 -0.259095 -0.248786 -0.243715 -0.240089 0.320664 -0.502058 0.258178 0.259085 0.267161 0.286469 0.262139 0.283245 0.297043 0.289157 0.226130 0.226961 0.228606 0.233926 0.226605 0.230873 0.226588 0.229044 0.230259 0.245682 0.235250 0.242199 0.00000 3.84802872e-02 -5.15571992e-01 -1.41151635e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0978 -1.3105 -0.3588 1.3622 -136.0596 -144.3492 -144.9818 2.0014 -4.7418 3.4425 5.7373 -2.5523 -3.1849 2.0014 -4.7418 3.4425 -9.0536 -17.9937 -0.1607 22.6991 -9.0912 81.7755 4.8048 11.8127 -31.0075 -5.4569 -4802.3511 -3107.7400 -2753.9535 -33.8623 -181.8746 -45.3770 -87.4486 62.7633 78.1077 -1547.6850 -1219.2779 -944.6751 -11.1233 28.3014 34.3824 0 -1397.4303314 8.539E-9 8.441E-6 4.2655103,-1.8975988,-2.3679114,1.4880275,-3.5254238,2.5594499 C01 [X(C22H20O2S1)] 0.0384803 -0.515572 -0.1411516 @ -0.000013319 -0.000011781 -0.000014061 0.000019020 -0.000009717 -0.000002927 0.000007364 0.000015182 -0.000006305 0.000011524 0.000023596 -0.000021043 0.000018099 -0.000024655 -0.000000716 -0.000004009 -0.000004263 0.000013037 -0.000006632 -0.000010325 0.000033206 0.000002431 0.000003282 0.000010753 0.000002092 0.000000953 -0.000002479 -0.000012395 -0.000010083 -0.000010594 -0.000016047 0.000025875 -0.000013074 0.000004332 -0.000001834 0.000001531 0.000008358 0.000021075 0.000001013 0.000007985 0.000005861 0.000005134 -0.000004325 0.000008981 -0.000004158 0.000005249 -0.000002076 -0.000000075 -0.000002624 0.000008076 -0.000000691 -0.000003114 -0.000000520 0.000007990 -0.000001785 -0.000001467 -0.000007295 -0.000001753 -0.000004916 -0.000009544 0.000011534 -0.000001413 -0.000005253 0.000001535 0.000000845 0.000004656 -0.000004440 -0.000011805 0.000002314 -0.000012764 -0.000021639 0.000006628 -0.000017811 0.000016047 0.000002299 -0.000001813 -0.000001254 -0.000002331 0.000003080 0.000001553 -0.000001135 0.000000730 -0.000003919 -0.000000802 0.000000023 -0.000006095 0.000009613 0.000002478 0.000000914 -0.000003425 -0.000007614 -0.000006661 -0.000001541 -0.000005681 -0.000001763 0.000002049 0.000000252 0.000003809 0.000003542 0.000003177 -0.000001694 0.000001471 0.000000642 -0.000000521 -0.000000282 -0.000001520 0.000000315 -0.000000811 0.000001517 -0.000000683 -0.000001062 0.000001340 -0.000002152 0.000000420 -0.000001202 0.000000087 0.000001988 0.000000424 0.000001005 -0.000000643 0.000001183 -0.000002009 -0.000000600 -0.000000646 -0.000000491 0.000000205 0.000001237 0.000001140 0.000001829 0.000003582 0.000003057 -0.000000620 0.000000307 0.000002084 0.000001791 328.29919999999976 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000262768 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.29919999999976 0 1 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5664.inp" -scrdir="/scratch/" chk=000262768-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000262768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 32 16 16 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000053 0.119659 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.303507e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.7445244402 298 692 298 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.29919999999976 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501525 0.000000 3.519643 2.329611 0.000000 1.988640 5.207869 4.557382 0.000000 2.934514 5.692457 4.409294 1.544539 0.000000 2.739868 6.235272 5.858813 1.545454 2.527334 0.000000 2.849254 5.506269 4.974031 1.537773 2.564949 2.587727 0.000000 4.228900 7.112831 5.736830 2.546547 1.422172 2.923533 3.339305 0.000000 3.084434 6.454059 6.109459 2.551138 3.069871 1.422567 3.891612 3.384428 0.000000 3.993153 6.179691 5.253418 2.583566 2.888870 3.721601 1.417911 3.382372 4.990270 0.000000 3.216039 5.120608 3.402795 2.606591 1.416018 3.774977 3.463823 2.437352 4.077768 3.557743 0.000000 3.897970 7.322576 7.085060 2.604387 3.621382 1.416615 2.965367 3.667600 2.438811 3.994540 4.976569 0.000000 3.225646 5.612976 5.641349 2.565414 3.892843 3.148145 1.424110 4.662362 4.455382 2.438533 4.757409 3.135736 0.000000 1.913014 2.389072 2.475105 3.077011 3.767130 4.304718 3.130832 5.156988 4.921060 3.832787 3.579364 5.276471 3.371692 0.000000 5.357760 7.898523 6.204891 3.859360 2.466322 4.291701 4.584222 1.411458 4.532827 4.336773 2.822017 5.023682 5.962867 6.119550 0.000000 4.353301 7.652218 7.462728 3.860857 4.372890 2.463917 5.049153 4.397725 1.409272 6.152035 5.419131 2.821351 5.427315 6.226189 5.442095 0.000000 5.091950 6.870042 6.119230 3.884515 4.302791 4.902937 2.464028 4.701640 6.250222 1.415843 4.874827 4.902038 2.816105 4.597943 5.556844 7.334461 0.000000 4.599904 6.165075 4.141258 3.898137 2.459219 4.910895 4.675214 2.812891 5.070753 4.473910 1.414315 6.045858 6.037774 4.864178 2.437819 6.295896 5.703686 0.000000 4.969052 8.405828 8.285621 3.898105 4.775073 2.460294 4.378050 4.613946 2.815498 5.376932 6.124192 1.414581 4.414470 6.517576 5.850996 2.439741 6.227299 7.103110 0.000000 4.512170 6.365473 6.455419 3.868621 5.028696 4.477626 2.466065 5.688317 5.825978 2.820787 5.806121 4.225753 1.408623 4.221563 6.897604 6.731445 2.439689 6.995602 5.411703 0.000000 5.517138 7.494894 5.537119 4.397528 2.855411 5.129380 5.144460 2.449529 5.270518 4.813954 2.455530 6.075766 6.560359 6.005588 1.414140 6.315395 6.014907 1.412583 6.997127 7.483322 0.000000 5.160696 8.555961 8.456872 4.396873 5.090195 2.852794 5.252835 4.934069 2.448706 6.321035 6.319136 2.453196 5.417430 6.929642 6.046718 1.415228 7.332029 7.221461 1.411879 6.562199 7.113640 0.000000 5.313647 6.962643 6.677055 4.394439 5.201940 5.217447 2.856839 5.712229 6.609792 2.453429 5.862804 5.005052 2.449957 4.774275 6.732517 7.592020 1.410887 6.860964 6.248568 1.416788 7.256892 7.443847 0.000000 2.808517 1.396300 1.254629 4.182172 4.469706 5.401935 4.486989 5.880694 5.737768 5.011452 3.813538 6.539498 4.875989 1.511880 6.605325 7.051548 5.803940 4.855887 7.724635 5.687624 6.180129 7.952661 6.115897 0.000000 4.738127 1.483585 2.734027 6.437119 6.698999 7.452708 6.856713 8.090228 7.499761 7.441012 5.902018 8.627888 7.067278 3.763441 8.706882 8.669254 8.158264 6.721648 9.669637 7.819171 8.107745 9.692841 8.341094 2.437434 0.000000 4.578094 7.738742 6.588414 2.724652 2.181753 2.607987 3.367071 1.095414 3.193679 3.529065 3.432157 2.962914 4.515347 5.667220 2.170557 3.964826 4.735138 3.908264 3.773716 5.504967 3.437603 4.219959 5.604226 6.575977 8.816932 0.000000 2.827710 5.905061 5.432902 2.726149 2.907277 2.180049 4.231433 3.434080 1.096169 5.256017 3.569006 3.432259 4.937891 4.640669 4.395376 2.172630 6.594000 4.500238 3.911422 6.337670 4.861661 3.439784 7.061568 5.190791 6.801588 3.576449 0.000000 4.315653 6.456918 5.149843 2.795195 2.474931 3.977314 2.178953 2.768793 5.080075 1.093789 2.974782 4.424165 3.434814 4.223652 3.461519 6.275406 2.172921 3.626307 5.756565 3.914510 3.844746 6.569618 3.438339 5.166479 7.586852 3.140712 5.214096 0.000000 2.766351 4.069050 2.325436 2.848034 2.188013 4.138072 3.611550 3.439526 4.419325 3.847563 1.093587 5.400388 4.717465 2.774756 3.915148 5.806517 5.061025 2.161763 6.586235 5.748432 3.433619 6.765706 5.901143 2.758914 4.818420 4.351972 3.812529 3.478006 0.000000 4.262857 7.502244 7.252583 2.827798 3.890486 2.180108 2.585557 3.932270 3.435751 3.438932 5.232116 1.094016 2.570061 5.300432 5.274490 3.915225 4.105033 6.303538 2.171142 3.405344 6.331384 3.437959 4.097595 6.678332 8.876141 3.217036 4.343610 4.029948 5.642322 0.000000 2.925778 5.422190 5.802408 2.748216 4.257046 2.960011 2.176962 5.092877 4.088991 3.429816 5.137970 2.953178 1.095851 3.418276 6.458822 4.938743 3.911694 6.494971 4.056337 2.174607 7.069516 4.931532 3.442550 4.895526 6.885659 4.898434 4.609667 4.339696 5.009993 2.652320 0.000000 2.477765 3.275162 2.705790 2.873118 3.377449 4.305966 2.581915 4.682489 5.131505 2.937785 3.199733 5.183339 3.064780 1.099859 5.582489 6.482208 3.655247 4.412309 6.528867 3.759432 5.478271 7.091914 4.022814 2.156156 4.539215 5.221026 4.937499 3.291146 2.563941 5.045812 3.462407 0.000000 2.476636 2.465416 3.319381 3.711022 4.662855 4.760056 3.494955 6.005488 5.450189 4.281085 4.635018 5.535779 3.271596 1.098658 7.062205 6.650064 4.794678 5.940730 6.728661 3.921173 7.042168 7.219832 4.647389 2.167663 3.938104 6.385125 5.303267 4.881963 3.870553 5.466860 3.167593 1.805501 0.000000 6.329281 8.983081 7.298237 4.719003 3.453817 4.922590 5.361515 2.172988 5.124201 5.045147 3.917967 5.439616 6.691399 7.160224 1.096010 5.819994 6.156211 3.434972 6.091191 7.560560 2.181737 6.276007 7.335516 7.694455 9.798439 2.491051 5.107288 4.180737 5.011121 5.671501 7.200252 6.599816 8.070590 0.000000 4.964788 8.041856 7.873806 4.722725 5.067018 3.452274 6.018809 5.084367 2.171791 7.111858 5.945304 3.917060 6.429852 6.872023 5.959838 1.095742 8.341828 6.708829 3.435351 7.761743 6.724114 2.181392 8.634085 7.524605 8.922443 4.760210 2.495952 7.161478 6.298558 5.010938 5.895431 7.218972 7.329795 6.304151 0.000000 6.015139 7.581942 6.617486 4.757111 4.901376 5.811752 3.450199 5.143315 7.124464 2.174963 5.327169 5.816062 3.911851 5.400024 5.765407 8.215136 1.095797 5.929295 7.110972 3.436449 6.137113 8.216617 2.177861 6.459515 8.784722 5.238207 7.423137 2.491425 5.576055 5.012933 5.007380 4.373558 5.657329 6.277549 9.207632 0.000000 5.155584 6.098464 3.894953 4.773847 3.443541 5.863266 5.498099 3.908511 5.954547 5.252854 2.169930 7.053390 6.808211 5.162742 3.435591 7.192462 6.389729 1.095710 8.124721 7.717554 2.181137 8.195698 7.543053 4.839820 6.431067 5.003898 5.266493 4.421652 2.469540 7.307120 7.256013 4.762130 6.252871 4.348254 7.526776 6.542884 0.000000 5.906373 9.287274 9.223973 4.776385 5.675256 3.447424 4.995253 5.412048 3.911353 5.886003 7.058444 2.174482 4.857557 7.338366 6.610595 3.435931 6.544129 8.014873 1.095947 5.631025 7.831481 2.178352 6.436188 8.622506 10.597929 4.471654 5.007181 6.335688 7.541242 2.489877 4.542662 7.293700 7.457980 6.741095 4.345856 7.390065 9.058161 0.000000 5.126069 6.752146 7.164536 4.735757 6.009354 5.166395 3.454004 6.689034 6.454547 3.916613 6.791169 4.780238 2.170837 4.821920 7.938421 7.239742 3.435414 8.025525 5.803594 1.095869 8.544280 6.963616 2.182977 6.272917 8.217266 6.442809 7.016359 5.010357 6.659327 3.972844 2.498854 4.528463 4.294382 8.588314 8.257144 4.346775 8.729497 5.902004 0.000000 6.567288 8.342678 6.267257 5.493259 3.951277 6.187112 6.200740 3.444170 6.255136 5.764722 3.449471 7.098189 7.622003 6.984960 2.183661 7.221417 6.880693 2.182845 7.957785 8.494730 1.095884 8.024274 8.177828 7.035606 8.833589 4.343416 5.810190 4.740145 4.335582 7.349298 8.157639 6.441406 8.038081 2.519609 7.549437 6.877213 2.520430 8.766169 9.567613 0.000000 6.188574 9.523627 9.493685 5.492521 6.143771 3.948548 6.319874 5.895526 3.442624 7.369512 7.357670 3.447127 6.413075 7.978871 6.919929 2.184025 8.336475 8.201577 2.181254 7.497358 8.018162 1.095758 8.399505 8.980353 10.630892 5.135950 4.345515 7.615510 7.817562 4.342283 5.882606 8.173810 8.231201 7.040496 2.518006 9.208559 9.171454 2.514855 7.820912 8.875837 0.000000 6.346210 7.729852 7.516812 5.490142 6.264629 6.279415 3.952565 6.723321 7.679482 3.447789 6.875889 5.968950 3.443549 5.665125 7.680254 8.620329 2.180777 7.814550 7.142573 2.185436 8.187732 8.392162 1.095728 6.952649 9.084466 6.591317 8.152104 4.343437 6.891775 5.000870 4.348638 4.914430 5.432663 8.231780 9.674069 2.515254 8.452493 7.217649 2.519775 9.061371 9.308298 0.000000 4.711752 2.131363 2.715682 6.384983 6.480857 7.318849 7.031982 7.817873 7.182051 7.644458 5.607124 8.586897 7.397338 4.100971 8.339686 8.316231 8.515058 6.313121 9.562782 8.293226 7.679131 9.447602 8.821425 2.722877 1.102874 8.588881 6.367407 7.673064 4.568485 8.950718 7.193170 4.871297 4.488744 9.414989 8.459003 9.140962 5.971749 10.548739 8.770703 8.352349 10.357804 9.643673 0.000000 5.341028 2.058575 3.798941 7.163245 7.575644 8.066658 7.551844 8.977924 8.077280 8.232549 6.879502 9.181606 7.591465 4.445540 9.669421 9.159011 8.890056 7.759849 10.155028 8.300277 9.131235 10.148527 8.929388 3.315224 1.098678 9.641126 7.420972 8.472722 5.806974 9.440090 7.294089 5.314289 4.387097 10.756334 9.376069 9.566388 7.504097 11.055128 8.570637 9.881206 11.039194 9.630209 1.817300 0.000000 5.387891 2.132725 2.720442 6.901371 7.031711 8.062902 7.185051 8.401504 8.214223 7.574401 6.104086 9.230474 7.462210 4.135159 8.911775 9.453230 8.193252 6.788221 10.356023 8.090789 8.198367 10.461274 8.443716 2.736496 1.102925 9.193816 7.516603 7.658009 5.016257 9.393060 7.424677 4.699858 4.351590 10.005258 9.753847 8.702154 6.373515 11.270094 8.529668 8.850534 11.437518 9.118063 1.797814 1.817120 0.000000 C22H20O2S 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 0 328.29919999999976 AuxInfo=1/0/N:25,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,5,6,7,24,4,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,23.1/rA:45SOO1CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s5;s6;s7;s1;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2s3s14;s2;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295117 0.1597927 0.1509686 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= 18915 NPrTT= 95850 LenC2= 16538 LenP2D= 51142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1397.03028411130 -1397.00714155287 0.023142558430 -1397.26488045806 -0.257738905197 -1397.03082642026 0.234054037800 -1397.40124599595 -0.370419575683 -1397.42665420304 -0.025408207090 -1397.43003898137 -0.003384778333 -1397.43043383131 -0.000394849944 -1397.43048231531 -0.000048483999 -1397.43049436979 -0.000012054473 -1397.43027137419 0.000222995597 -1397.43027988301 -0.000008508825 -1397.43027726428 0.000002618733 -1397.43028041134 -0.000003147063 -1397.43028054319 -0.000000131849 -1397.43028054544 -0.000000002244 -1397.43028054583 -0.000000000392 -1397.43028054588 -0.000000000052 -1397.43028054594 -0.000000000059 -1397.43028055 19 1.391150870945e+03 -7.797195059179e+03 2.745869383248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 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= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 5.00D+02 6.41D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.18D+02 2.23D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 5.32D-01 7.57D-02. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.83D-04 7.79D-04. 106 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.41D-08 1.66D-05. 15 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 5.87D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.71D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.318 6.277 258.515 -12.869 -2.039 239.960 500.387 26.239 487.330 -21.161 -17.184 470.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8626.300S Wed Mar 7 10:50:01 2018 -88.08216 -18.81187 -18.76428 -10.03424 -9.96482 -9.95192 -9.93544 -9.92488 -9.92265 -9.91562 -9.91227 -9.91167 -9.91096 -9.90835 -9.90829 -9.90770 -9.90737 -9.90667 -9.90514 -9.90431 -9.90280 -9.90241 -9.90046 -9.90005 -9.89487 -7.68206 -5.70605 -5.70102 -5.69061 -1.01160 -0.93328 -0.80098 -0.77682 -0.77070 -0.74024 -0.71617 -0.68153 -0.68011 -0.67361 -0.66977 -0.66792 -0.65806 -0.62227 -0.58182 -0.55619 -0.55014 -0.53983 -0.53663 -0.53334 -0.50975 -0.50208 -0.47105 -0.46457 -0.44934 -0.44654 -0.42858 -0.42245 -0.41665 -0.41505 -0.40863 -0.39986 -0.39774 -0.39152 -0.38108 -0.37981 -0.37805 -0.37522 -0.37182 -0.37046 -0.36357 -0.35713 -0.33828 -0.32732 -0.32269 -0.31788 -0.31393 -0.30864 -0.30713 -0.30504 -0.30144 -0.29230 -0.29065 -0.27426 -0.26094 -0.23688 -0.23376 -0.23047 -0.22877 -0.22456 -0.21926 -0.21131 -0.19091 -0.07163 -0.06039 -0.04605 -0.04267 -0.03944 -0.03229 -0.02773 0.00680 0.02830 0.04667 0.08664 0.09156 0.09332 0.09436 0.09841 0.10472 0.10654 0.12278 0.13021 0.13195 0.13251 0.13505 0.13691 0.14026 0.14223 0.14451 0.14915 0.15738 0.15921 0.16114 0.16644 0.17100 0.17787 0.18161 0.18854 0.19380 0.20059 0.21367 0.21821 0.22325 0.22698 0.23424 0.23479 0.23763 0.24375 0.24829 0.25046 0.25328 0.26410 0.26865 0.27027 0.27785 0.27968 0.28443 0.28779 0.29877 0.30486 0.30655 0.31510 0.32342 0.32861 0.33383 0.34051 0.34269 0.34724 0.34903 0.35371 0.35859 0.36372 0.36751 0.37128 0.37258 0.37347 0.37923 0.39045 0.39326 0.39671 0.40080 0.40386 0.41070 0.41159 0.41262 0.42332 0.42497 0.43191 0.43397 0.43927 0.44726 0.44966 0.45603 0.46096 0.47061 0.48112 0.49290 0.49798 0.50560 0.51302 0.51585 0.51785 0.54245 0.55357 0.55983 0.56471 0.57880 0.58467 0.59423 0.61249 0.61965 0.62047 0.62455 0.63179 0.63830 0.64041 0.64628 0.65724 0.66216 0.68131 0.69041 0.70114 0.70585 0.70874 0.71783 0.71831 0.73061 0.74219 0.75183 0.76448 0.78759 0.79845 0.83482 0.83899 0.84779 0.86752 0.87842 0.89166 0.91034 0.91782 0.92736 0.93522 0.94645 0.95477 0.96008 0.97707 0.99413 1.00416 1.01659 1.01796 1.03956 1.04167 1.04858 1.05556 1.06053 1.08459 1.09953 1.11143 1.11777 1.13843 1.15488 1.15935 1.18605 1.19645 1.20606 1.22303 1.23790 1.27323 1.30862 1.31740 1.32543 1.34052 1.39291 1.41481 1.43956 1.51262 1.51757 1.53864 1.67846 1.70819 5.19558 5.22510 5.34515 7.48162 22.28794 22.38331 22.39130 22.40958 22.49887 22.55063 22.55316 22.56300 22.57427 22.57803 22.58616 22.62403 22.64690 22.66341 22.68018 22.68491 22.68944 22.70254 22.75283 22.77766 22.78268 22.80034 41.49373 41.53284 191.72325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O C C C C C 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 0.184299 -0.258218 -0.245662 -0.587888 0.486670 0.440547 0.382786 -0.373998 -0.322719 -0.377267 -0.389843 -0.404517 -0.354610 -0.739858 -0.246768 -0.245054 -0.252052 -0.260105 -0.247210 -0.259134 -0.248828 -0.243674 -0.240079 0.320635 -0.502075 0.258228 0.259147 0.267126 0.286432 0.262135 0.283211 0.296990 0.289125 0.226141 0.226937 0.228643 0.233932 0.226619 0.230891 0.226608 0.229023 0.230275 0.245701 0.235244 0.242213 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C C C C C C C C C C C C C C C 0.184299 -0.258218 -0.245662 -0.587888 0.486670 0.440547 0.382786 -0.115770 -0.063572 -0.110140 -0.103410 -0.142382 -0.071400 -0.153744 -0.020627 -0.018117 -0.023409 -0.026173 -0.020591 -0.028243 -0.022220 -0.014651 -0.009803 0.320635 0.221083 0.00000 4.37199748e-02 5.31796132e-01 5.29435637e-02 2.84317750e+02 6.27654202e+00 2.58514924e+02 -1.28692421e+01 -2.03924804e+00 2.39960274e+02 -11.4505 -7.6112 -2.9194 -0.0010 0.0009 0.0010 17.4230 24.2404 33.8930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0252 24.0483 33.8532 46.3539 48.9965 58.0538 69.0370 77.6799 80.3924 92.8471 97.9127 129.5421 165.4123 175.7618 218.8187 232.7377 257.4630 259.7924 269.5707 274.0888 296.1398 311.7255 336.6081 387.4445 400.1638 402.9873 408.5542 485.2694 500.7107 516.3829 562.5050 612.2872 613.8058 614.8055 623.2015 624.5464 646.9021 659.6596 703.3821 706.9677 709.5622 732.5075 734.7562 765.6035 771.8193 787.2629 812.1098 855.0214 859.2610 864.4985 882.0823 884.9209 897.2640 934.1823 939.7187 945.2189 976.5249 981.9133 984.8996 987.5893 989.1186 989.6688 990.2471 997.6926 1000.3811 1001.0904 1027.0400 1030.7909 1031.6798 1086.6850 1088.4692 1091.2312 1096.7262 1113.5811 1145.8554 1149.7992 1172.2181 1173.4892 1173.7453 1195.5225 1196.7009 1199.5653 1201.1999 1211.4319 1213.4639 1245.2913 1317.9781 1321.0967 1327.5371 1372.5564 1374.7222 1378.9572 1420.1586 1427.1811 1428.8762 1430.5615 1436.2590 1452.9708 1463.2036 1478.0677 1479.6448 1480.8619 1583.3290 1586.1354 1588.5360 1605.1310 1605.4507 1609.0161 1630.4945 3006.1593 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