Gaussian 09 GINC-KIMIK2074 CBGUSER 000285139 EM64L-G09RevD.01 27-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 343.78899999999976 0 1 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16015.inp" -scrdir="/scratch/" chk=000285139.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285139 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 35 32 32 14 14 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 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 18 10 11 9 14 6 7 8 15 22 23 9 24 25 10 12 11 13 26 27 16 17 18 28 19 29 15 30 31 32 33 20 34 21 35 20 21 36 37 38 39 40 41 42 43 44 1.7304 1.7471 1.7484 1.8195 1.8227 1.4914 1.4205 1.4303 1.503 1.4931 1.4931 1.5295 1.118 1.1177 1.4146 1.4124 1.4098 1.4107 1.1071 1.1069 1.3922 1.3934 1.3939 1.0895 1.3965 1.0888 1.5298 1.105 1.107 1.1141 1.1121 1.4 1.0932 1.3983 1.092 1.3935 1.3974 1.0907 1.0878 1.0875 1.0995 1.1022 1.1024 1.1023 1.1016 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 9 6 6 7 15 15 22 4 4 4 9 9 24 4 4 10 4 4 11 3 3 3 6 6 26 2 2 7 2 2 8 7 7 18 8 8 19 3 3 3 15 15 30 5 5 5 14 14 32 10 10 20 11 11 21 1 1 12 13 13 21 16 16 18 17 17 19 5 5 5 39 39 40 5 5 5 42 42 43 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 14 7 8 8 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 6 26 27 26 27 27 7 16 16 8 17 17 18 28 28 19 29 29 15 30 31 30 31 31 14 32 33 32 33 33 20 34 34 21 35 35 12 20 20 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.6656 102.1936 118.5945 118.3927 121.705 110.702 111.0497 110.2618 112.6204 108.2573 108.0618 110.9675 111.1676 105.4509 120.7087 121.1951 118.0822 120.5158 121.2425 118.2309 106.002 110.2382 110.9641 111.8412 111.5833 106.2874 120.8717 117.263 121.7513 121.0731 117.3787 121.4722 118.899 121.6434 119.4576 120.0819 121.1945 118.7236 106.1761 110.3892 111.0328 111.7243 110.6387 106.9407 107.3324 109.2085 113.0444 109.81 111.0229 106.4071 120.1306 120.4274 119.4398 119.7083 120.3926 119.898 118.1888 118.6507 123.1586 120.9585 119.2417 119.7988 117.949 120.866 121.185 119.5312 120.1079 120.3609 115.0675 108.9931 108.889 108.5716 108.197 106.8126 108.7515 109.3188 114.9848 106.987 108.2794 108.2276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 10 10 14 14 14 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 22 22 22 23 23 23 15 15 15 23 23 23 15 15 15 22 22 22 4 4 4 24 24 24 25 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 7 7 2 2 8 8 7 7 28 28 8 8 29 29 3 3 3 30 30 30 31 31 31 10 10 34 34 11 11 35 35 1 1 12 12 13 13 36 36 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 11 11 9 9 9 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 7 16 8 17 6 26 27 15 30 31 9 24 25 9 24 25 10 12 10 12 11 13 11 13 14 32 33 14 32 33 39 40 41 39 40 41 42 43 44 42 43 44 3 26 27 3 26 27 3 26 27 2 16 2 16 18 28 18 28 2 17 2 17 19 29 19 29 20 34 20 34 21 35 21 35 1 20 1 20 21 36 21 36 5 32 33 5 32 33 5 32 33 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 38 -28.5676 155.2469 27.9373 -155.1884 -162.8849 75.9014 -41.5734 -171.8846 66.8519 -51.5704 -82.9896 40.0807 153.825 84.1818 -152.7479 -39.0036 -164.6549 13.9578 28.618 -152.7693 163.9412 -14.8424 -29.3059 151.9106 -152.4351 -33.4432 84.8027 84.7363 -156.2718 -38.0259 -60.5027 61.6953 177.8678 62.7824 -175.0197 -58.8471 -174.2813 -57.797 64.1431 62.6365 179.1207 -58.9391 -177.5801 -57.4052 61.508 60.877 -178.948 -60.0349 -56.1452 64.0298 -177.0571 4.3911 -179.5967 -174.2639 1.7484 -179.0366 0.9773 -0.3885 179.6254 -3.1416 -179.8872 175.6779 -1.0676 178.712 -1.3121 -0.0986 179.8774 174.2762 -5.1828 -1.8735 178.6675 -175.398 4.2252 1.4631 -178.9138 179.6489 -0.8641 -0.3648 179.1223 0.8675 -179.4905 -179.109 0.533 177.5404 58.9362 -58.4558 -62.0573 179.3385 61.9465 56.971 -61.6332 -179.0252 0.5981 -179.3041 -179.9375 0.1603 -0.6738 179.3588 179.7012 -0.2662 -179.7469 0.155 0.7683 -179.3298 -0.4813 179.486 179.8787 -0.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 18528 NPrTT= 90643 LenC2= 14638 LenP2D= 43555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.59D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00273 0.00317 0.00405 0.00435 0.00473 0.00493 0.01114 0.01279 0.01558 0.01657 0.01694 0.01859 0.01893 0.01940 0.02003 0.02049 0.02094 0.02104 0.02113 0.02122 0.02124 0.02128 0.02139 0.02147 0.02150 0.02169 0.02174 0.02767 0.04528 0.04991 0.05040 0.05175 0.05339 0.05538 0.05575 0.05881 0.06812 0.06866 0.07229 0.07306 0.09031 0.09629 0.10708 0.11081 0.12529 0.13410 0.13561 0.14157 0.15251 0.15896 0.15956 0.15975 0.15998 0.15999 0.16010 0.16014 0.16034 0.16048 0.16064 0.16142 0.16260 0.17173 0.17718 0.18422 0.21728 0.21979 0.22133 0.22194 0.22386 0.22611 0.23079 0.23374 0.23657 0.24267 0.24350 0.24554 0.24659 0.24972 0.25077 0.26562 0.27303 0.29435 0.29681 0.29862 0.31249 0.31637 0.31706 0.32101 0.32152 0.32358 0.32455 0.32924 0.32950 0.33090 0.33164 0.33349 0.33430 0.33440 0.33507 0.33620 0.33702 0.33769 0.34145 0.34293 0.34443 0.34580 0.34736 0.35033 0.35094 0.35146 0.35695 0.39429 0.40734 0.41124 0.41235 0.41671 0.44055 0.44390 0.44990 0.45159 0.46064 0.46355 0.46661 0.46855 0.49556 RFO step: Lambda=-1.09559091D-08. 1 2 3 0.00273751 0.00000537 0.00000000 0.00000335 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.45245 3.45599 3.46271 3.57883 3.58812 2.79809 2.69375 2.70770 2.80105 2.79290 2.79305 2.92596 2.08647 2.08681 2.69620 2.69248 2.69162 2.69146 2.08288 2.08312 2.66039 2.66164 2.65683 2.06012 2.66770 2.06369 2.90894 2.08493 2.08338 2.08962 2.11668 2.67241 2.06914 2.67036 2.07003 2.65070 2.66362 2.06962 2.06418 2.06791 2.11568 2.08687 2.08789 2.08713 2.08489 2.11631 1.72333 1.71134 2.06365 2.05868 2.14262 1.96601 1.97789 1.95028 1.99729 1.89400 1.88739 1.91437 1.91046 1.85483 2.12818 2.10828 2.04667 2.12595 2.11348 2.04368 1.88599 1.89493 1.89283 1.94659 1.95220 1.88989 2.10960 2.05325 2.11600 2.10978 2.04957 2.11991 2.09749 2.11823 2.06746 2.11867 2.10388 2.06061 1.89863 1.88000 1.89979 1.95370 1.92027 1.91030 1.94075 1.88712 1.95901 1.89328 1.91370 1.86722 2.11716 2.07987 2.08583 2.10445 2.07809 2.10038 2.05867 2.08078 2.14364 2.10489 2.07770 2.10053 2.04424 2.11740 2.12152 2.07366 2.09803 2.11148 1.98135 1.91678 1.91016 1.88745 1.88183 1.88355 1.91045 1.92939 1.97173 1.87751 1.88667 1.88524 -0.52483 2.71539 0.52255 -2.71282 -3.11341 1.05589 -0.99399 -3.08819 1.07391 -0.99579 -1.47493 0.66915 2.67419 1.46839 -2.67072 -0.66568 -2.91669 0.21294 0.43333 -2.72023 2.91415 -0.21460 -0.43530 2.71913 -2.71152 -0.63481 1.42065 1.33598 -2.87050 -0.81504 -1.13033 0.98489 3.04962 1.11976 -3.04821 -0.98348 -3.04945 -0.98436 1.13051 0.98993 3.05502 -1.11329 -3.06839 -0.98693 1.13256 1.08177 -3.11995 -1.00046 -0.94694 1.13453 -3.02917 0.13145 -3.11234 -2.99858 0.04082 -3.13291 0.00430 -0.00275 3.13447 -0.12730 3.11189 3.00195 -0.04205 3.13518 0.00090 0.00584 -3.12844 2.99361 -0.12042 -0.04897 3.12018 -3.00067 0.11635 0.04657 -3.11960 3.12659 -0.02922 -0.01076 3.11662 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0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00027 0.00005 -0.00007 0.00003 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00012 -0.00007 0.00003 0.00008 0.00000 0.00008 0.00022 -0.00015 -0.00001 -0.00003 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00010 0.00005 0.00002 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00009 -0.00006 -0.00070 -0.00070 -0.00071 -0.00135 -0.00133 -0.00140 0.00001 -0.00002 -0.00002 0.00012 0.00009 0.00009 0.00003 0.00002 -0.00009 -0.00010 -0.00011 -0.00009 0.00000 0.00002 -0.00161 -0.00161 -0.00168 -0.00131 -0.00132 -0.00139 0.00057 0.00054 0.00055 0.00036 0.00033 0.00033 -0.00123 -0.00126 -0.00116 -0.00083 -0.00087 -0.00077 -0.00073 -0.00075 -0.00073 -0.00069 -0.00071 -0.00069 -0.00068 -0.00070 -0.00068 0.00006 0.00003 0.00007 0.00004 -0.00002 -0.00005 -0.00003 -0.00006 0.00008 0.00006 0.00007 0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00002 -0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00136 -0.00128 -0.00127 -0.00148 -0.00140 -0.00139 -0.00132 -0.00124 -0.00123 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 3.45245 3.45599 3.46270 3.57883 3.58812 2.79809 2.69374 2.70771 2.80105 2.79295 2.79306 2.92596 2.08648 2.08681 2.69620 2.69248 2.69161 2.69146 2.08288 2.08312 2.66039 2.66165 2.65683 2.06013 2.66770 2.06369 2.90892 2.08493 2.08338 2.08964 2.11670 2.67240 2.06914 2.67035 2.07003 2.65070 2.66362 2.06962 2.06418 2.06791 2.11568 2.08687 2.08787 2.08713 2.08488 2.11631 1.72333 1.71141 2.06364 2.05870 2.14263 1.96574 1.97795 1.95020 1.99733 1.89396 1.88741 1.91434 1.91045 1.85483 2.12817 2.10829 2.04667 2.12596 2.11347 2.04369 1.88594 1.89492 1.89285 1.94661 1.95220 1.88989 2.10962 2.05324 2.11600 2.10979 2.04957 2.11990 2.09749 2.11823 2.06745 2.11867 2.10387 2.06062 1.89850 1.87992 1.89981 1.95379 1.92028 1.91037 1.94097 1.88696 1.95899 1.89325 1.91364 1.86725 2.11716 2.07987 2.08583 2.10446 2.07809 2.10038 2.05867 2.08078 2.14364 2.10489 2.07771 2.10052 2.04424 2.11740 2.12152 2.07367 2.09803 2.11147 1.98135 1.91678 1.91013 1.88744 1.88187 1.88356 1.91034 1.92944 1.97175 1.87751 1.88667 1.88528 -0.52481 2.71544 0.52246 -2.71289 -3.11411 1.05519 -0.99471 -3.08954 1.07258 -0.99718 -1.47491 0.66914 2.67417 1.46851 -2.67063 -0.66559 -2.91666 0.21296 0.43325 -2.72033 2.91405 -0.21470 -0.43530 2.71915 -2.71312 -0.63643 1.41897 1.33467 -2.87182 -0.81643 -1.12976 0.98543 3.05017 1.12011 -3.04789 -0.98315 -3.05068 -0.98563 1.12934 0.98910 3.05415 -1.11407 -3.06912 -0.98768 1.13183 1.08108 -3.12066 -1.00115 -0.94762 1.13383 -3.02985 0.13151 -3.11231 -2.99850 0.04086 -3.13293 0.00425 -0.00278 3.13441 -0.12722 3.11194 3.00202 -0.04201 3.13513 0.00084 0.00580 -3.12848 2.99356 -0.12046 -0.04899 3.12017 -3.00072 0.11630 0.04654 -3.11962 3.12658 -0.02922 -0.01073 3.11666 0.02644 -3.12733 -3.12228 0.00713 -3.13480 1.07546 -0.95795 -1.05948 -3.13240 1.11737 1.06879 -1.00414 -3.03755 0.01678 -3.11705 3.13071 -0.00312 -0.01316 3.12190 -3.12987 0.00520 -3.13381 -0.00001 0.02216 -3.12722 -0.02271 3.12546 3.13122 -0.00379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.014648 0.002738 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.862403e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 18 10 11 9 14 6 7 8 15 22 23 9 24 25 10 12 11 13 26 27 16 17 18 28 19 29 15 30 31 32 33 20 34 21 35 20 21 36 37 38 39 40 41 42 43 44 1.827 1.8288 1.8324 1.8938 1.8988 1.4807 1.4255 1.4329 1.4823 1.4779 1.478 1.5484 1.1041 1.1043 1.4268 1.4248 1.4243 1.4243 1.1022 1.1023 1.4078 1.4085 1.4059 1.0902 1.4117 1.0921 1.5393 1.1033 1.1025 1.1058 1.1201 1.4142 1.0949 1.4131 1.0954 1.4027 1.4095 1.0952 1.0923 1.0943 1.1196 1.1043 1.1049 1.1045 1.1033 1.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 9 6 6 7 15 15 22 4 4 4 9 9 24 4 4 10 4 4 11 3 3 3 6 6 26 2 2 7 2 2 8 7 7 18 8 8 19 3 3 3 15 15 30 5 5 5 14 14 32 10 10 20 11 11 21 1 1 12 13 13 21 16 16 18 17 17 19 5 5 5 39 39 40 5 5 5 42 42 43 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 14 7 8 8 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 6 26 27 26 27 27 7 16 16 8 17 17 18 28 28 19 29 29 15 30 31 30 31 31 14 32 33 32 33 33 20 34 34 21 35 35 12 20 20 21 36 36 18 37 37 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 98.7393 98.0528 118.2384 117.9534 122.7631 112.6438 113.3249 111.7427 114.4366 108.5182 108.1394 109.685 109.4615 106.2739 121.9356 120.7955 117.2655 121.808 121.0937 117.0944 108.0594 108.5712 108.451 111.5313 111.8526 108.2825 120.8714 117.6427 121.238 120.8812 117.4319 121.4618 120.1776 121.3654 118.4566 121.3906 120.5437 118.0645 108.7834 107.7159 108.8498 111.939 110.0236 109.4519 111.1966 108.1238 112.2427 108.4771 109.647 106.9836 121.3043 119.1678 119.5092 120.5762 119.0659 120.3429 117.9531 119.2201 122.8218 120.6015 119.0435 120.3512 117.126 121.3182 121.5542 118.8122 120.208 120.9787 113.5232 109.8235 109.4438 108.143 107.8211 107.9192 109.4605 110.546 112.9719 107.5735 108.0982 108.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 10 10 14 14 14 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 22 22 22 23 23 23 15 15 15 23 23 23 15 15 15 22 22 22 4 4 4 24 24 24 25 25 25 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 7 7 2 2 8 8 7 7 28 28 8 8 29 29 3 3 3 30 30 30 31 31 31 10 10 34 34 11 11 35 35 1 1 12 12 13 13 36 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 11 11 9 9 9 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 7 16 8 17 6 26 27 15 30 31 9 24 25 9 24 25 10 12 10 12 11 13 11 13 14 32 33 14 32 33 39 40 41 39 40 41 42 43 44 42 43 44 3 26 27 3 26 27 3 26 27 2 16 2 16 18 28 18 28 2 17 2 17 19 29 19 29 20 34 20 34 21 35 21 35 1 20 1 20 21 36 21 36 5 32 33 5 32 33 5 32 33 18 37 18 37 19 38 19 38 16 37 16 37 17 38 17 -30.0704 155.5803 29.9398 -155.4334 -178.3854 60.498 -56.9515 -176.9404 61.5307 -57.0544 -84.5071 38.3396 153.2197 84.1323 -153.0209 -38.1409 -167.1138 12.2004 24.828 -155.8578 166.9688 -12.2957 -24.9409 155.7946 -155.3584 -36.3722 81.3972 76.5462 -164.4675 -46.6982 -64.7632 56.4298 174.7302 64.1573 -174.6497 -56.3493 -174.7207 -56.3998 64.7733 56.7189 175.0398 -63.787 -175.806 -56.5467 64.8909 61.9809 -178.7599 -57.3223 -54.2555 65.0037 -173.5587 7.5315 -178.3237 -171.8058 2.339 -179.5026 0.2466 -0.1574 179.5919 -7.2937 178.2979 171.9988 -2.4095 179.6323 0.0514 0.3344 -179.2466 171.5215 -6.8995 -2.8059 178.7731 -171.9256 6.6662 2.6681 -178.7401 179.1401 -1.6741 -0.6164 178.5694 1.5151 -179.1826 -178.8939 0.4084 -179.5328 61.6928 -54.8142 -60.6186 -179.3931 64.1 61.3127 -57.4617 -173.9686 0.962 -178.5934 179.3777 -0.1777 -0.7535 178.8725 -179.3273 0.2988 -179.5558 -0.0015 1.2683 -179.1773 -1.3026 179.0743 179.4042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.78899999999976 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223822 0.000000 6.306745 7.118558 0.000000 5.152384 3.050940 4.068214 0.000000 8.292427 10.721824 4.039611 7.770545 0.000000 5.324190 4.503048 2.680363 1.491424 6.571307 0.000000 4.000123 2.754939 4.864994 1.420479 8.275943 2.503997 0.000000 6.402716 2.754783 4.836304 1.430290 8.468449 2.509735 2.489777 0.000000 5.366964 5.495945 1.819542 2.513629 5.269026 1.529466 3.276284 3.291320 0.000000 4.482377 1.747110 6.258975 2.463953 9.640131 3.798204 1.414579 2.956353 4.624459 0.000000 6.877979 1.748394 6.230522 2.465979 9.819739 3.796323 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3.406103 6.601140 2.161085 12.761226 12.447165 6.647911 5.898740 6.245573 6.991266 7.069525 4.985432 9.629653 9.101317 10.592233 11.083957 5.237197 0.000000 9.527801 5.613209 6.004103 4.623859 8.994657 4.902615 5.838820 3.416088 5.055296 6.273760 3.868412 6.927217 2.151279 7.046390 7.983460 7.594848 3.404348 8.133677 1.090723 8.457782 2.158117 9.690872 10.109127 5.966371 4.417312 4.232196 5.842374 7.002099 2.452569 7.728321 6.603978 7.534095 8.563720 8.103970 4.307393 0.000000 2.847749 4.853618 8.045438 5.347755 10.618745 6.210069 3.927388 6.213542 6.649355 3.410165 6.074597 3.434212 7.519042 8.546105 9.932808 2.169332 7.242901 2.166804 8.491966 1.087845 8.380632 12.089125 10.416031 5.918326 7.178225 7.157649 5.937676 4.312500 7.924426 7.911587 8.725919 10.596585 9.969432 2.495471 7.422843 9.496066 0.000000 10.071530 4.848439 7.957649 5.340231 11.154628 6.196594 6.202274 3.910094 6.658624 6.063085 3.400990 7.515139 3.415693 9.044606 10.156017 7.229057 2.159571 8.466723 2.161441 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6.441287 6.875452 8.689910 7.545702 4.616893 3.918314 2.296136 3.330609 13.169746 12.360462 8.855394 12.788347 11.257974 1.800818 0.000000 10.828181 12.898153 6.170395 9.924463 2.119473 8.785277 10.582152 10.368461 7.395259 11.900529 11.689212 10.123341 9.688491 4.560527 3.410905 12.666403 12.294888 11.050362 10.430114 12.296912 11.724969 1.104862 2.666958 9.060285 8.889845 7.284395 7.427779 9.185505 8.707629 4.867793 4.602937 3.563443 3.918169 13.683303 13.333257 10.098183 13.052020 12.383529 1.797579 1.786352 0.000000 9.088200 12.064581 5.828394 9.201212 2.119449 8.186709 9.554541 9.852781 6.727692 10.820458 11.111884 8.860055 9.474757 4.055430 3.417413 11.363047 11.887341 9.558432 10.396537 10.800348 11.571794 2.669964 1.104462 8.339533 8.584533 6.775359 6.407636 7.938238 8.608572 3.778986 4.308871 4.211210 3.733011 12.374093 12.868417 10.303361 11.425126 12.343484 3.118391 3.658716 2.411407 0.000000 7.342286 10.458597 4.473745 7.609663 2.132217 6.625853 7.866693 8.382555 5.201492 9.137872 9.631544 7.107443 8.173487 2.817185 2.715963 9.645254 10.518091 7.791700 9.223866 9.053296 10.347445 3.405711 1.103278 6.711405 7.141218 5.398956 4.760431 6.178256 7.362911 2.208254 3.301305 3.765245 2.934263 10.671474 11.483812 9.282153 9.687948 11.202417 3.821091 4.235212 3.661016 1.781257 0.000000 8.409885 11.759751 5.101921 8.768599 2.175020 7.596944 9.103115 9.599388 6.304276 10.445491 10.925076 8.300257 9.324136 3.702312 2.824782 10.982584 11.836289 9.005068 10.394242 10.341347 11.607574 2.785953 1.119900 7.540939 7.967727 6.620594 6.020079 7.279012 8.411032 3.435065 4.379476 3.722167 2.576031 12.043984 12.844278 10.373967 10.969943 12.465574 2.671990 3.809292 3.104169 1.800690 1.798803 0.000000 0.2312152 0.1019403 0.0738250 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= 277 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 90643 LenC2= 14542 LenP2D= 43100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.08D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 276 276 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2062.38256516714 -2062.46079335456 -0.078228187422 -2062.70856587590 -0.247772521348 -2062.68180171620 0.026764159704 -2062.79939995729 -0.117598241093 -2062.80467261977 -0.005272662474 -2062.80508478352 -0.000412163755 -2062.80522043944 -0.000135655913 -2062.80522489645 -0.000004457012 -2062.80538134578 -0.000156449329 -2062.80538596687 -0.000004621097 -2062.80538483718 0.000001129692 -2062.80538626723 -0.000001430046 -2062.80538628970 -0.000000022468 -2062.80538629013 -0.000000000431 -2062.80538629024 -0.000000000115 -2062.80538629026 -0.000000000018 -2062.80538629 17 2.056269841386e+03 -9.340211795354e+03 2.980372399188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. 8.73164106e-01 5.28585608e-01 1.39939033e-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 17 16 16 7 7 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 1 0.028204082 -0.034613261 0.005720610 -0.046448347 -0.003518341 -0.014633597 0.004025254 0.005329008 -0.027210790 0.004968910 0.001633506 -0.005675963 0.010559930 -0.001557286 -0.017194256 -0.017213588 -0.002706177 -0.006065969 0.006309511 0.003755208 -0.003544984 0.008741807 -0.006426347 -0.003532497 -0.009746002 0.000710500 0.015777087 0.013191548 -0.008529703 0.005147207 0.010897271 0.012807244 0.004188979 0.001181291 0.006524048 -0.002202590 0.005387611 -0.002589103 -0.001478929 0.006301494 -0.002940231 0.013696847 0.006966767 0.004696981 0.014591786 -0.004485281 -0.006718161 0.004293109 -0.005943843 0.005620301 0.003162872 -0.014642576 0.014037344 -0.002605506 0.004519001 0.011697814 0.000295481 -0.004924763 -0.004908595 0.001904917 -0.003641491 0.009547793 0.001613551 -0.007049544 0.002083553 0.014253835 -0.007264129 0.005877697 0.013671337 -0.000023439 0.005607966 0.006225783 0.000176485 -0.004514414 0.006327230 -0.000493619 -0.002049134 -0.002134698 0.001277343 0.001130935 -0.003084416 -0.000102285 -0.001086533 -0.000510951 0.001466825 -0.000223188 -0.000920355 0.000356344 -0.000473175 -0.001892698 0.002348588 0.001248418 -0.003748668 -0.000859964 -0.004357564 0.003804176 0.000717578 -0.002640307 -0.001270316 -0.001101153 0.001325860 -0.000318301 -0.002053636 -0.001650825 0.000088827 0.001848014 0.002622863 0.000105693 -0.000454076 -0.003328636 0.000938777 -0.002360972 0.004149030 0.000940597 0.003536578 -0.003354622 -0.009560896 -0.000656871 0.001581497 -0.001086765 0.001603447 -0.001219063 0.000980551 0.001472581 -0.000293274 0.001028391 -0.001035924 -0.001449256 -0.000176413 0.004443243 -0.000840372 -0.009908085 0.046448347 0.008564768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2062.82506370862 -2062.82531715129 -0.000253442671 -2062.82531622292 0.000000928378 -2062.82564341675 -0.000327193834 -2062.82564708024 -0.000003663488 -2062.82564597506 0.000001105175 -2062.82564735129 -0.000001376230 -2062.82564737597 -0.000000024676 -2062.82564737722 -0.000000001254 -2062.82564737755 -0.000000000332 -2062.82564737762 -0.000000000065 -2062.82564737762 0.000000000004 -2062.82564738 12 2.055208115811e+03 -9.265905691209e+03 2.943782104687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.703649 -88.104741 -88.079705 -14.054404 -13.996413 -9.974275 -9.970635 -9.967559 -9.955111 -9.949627 -9.946723 -9.935561 -9.929826 -9.926913 -9.924335 -9.923923 -9.919935 -9.916800 -9.915528 -9.914906 -9.914413 -9.913867 -9.910782 -9.182664 -7.706447 -7.680515 -7.008413 -6.994671 -6.994403 -5.729561 -5.724872 -5.715353 -5.704024 -5.699493 -5.689058 -0.900853 -0.841257 -0.813620 -0.792075 -0.775075 -0.743082 -0.731135 -0.707426 -0.702243 -0.682318 -0.673274 -0.644898 -0.640465 -0.621370 -0.592280 -0.584053 -0.559193 -0.552294 -0.544560 -0.521923 -0.515235 -0.500148 -0.474670 -0.445298 -0.439579 -0.435900 -0.431896 -0.431058 -0.422087 -0.416235 -0.405891 -0.401770 -0.398474 -0.393439 -0.387408 -0.380769 -0.366132 -0.358979 -0.354801 -0.350683 -0.349014 -0.344320 -0.340373 -0.336468 -0.328361 -0.326983 -0.318858 -0.313758 -0.309184 -0.308738 -0.294930 -0.283160 -0.280068 -0.270587 -0.263225 -0.242576 -0.231382 -0.208425 -0.193889 -0.168236 -0.166174 -0.059667 -0.052402 -0.046661 -0.024595 -0.018352 -0.005405 0.000419 0.009264 0.028070 0.065797 0.074229 0.082293 0.092020 0.098166 0.099560 0.102959 0.106526 0.110149 0.115815 0.121497 0.125992 0.128589 0.130385 0.141468 0.143082 0.149110 0.150044 0.155275 0.156580 0.160987 0.162383 0.171600 0.177049 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97462 1.01025 1.08716 0.93052 1.79562 1.78932 1.80262 0.22792 0.22841 0.22786 0.83191 0.75177 0.91585 0.83246 0.70880 0.98333 0.74105 1.22732 0.97830 1.00665 1.08093 0.88296 1.79622 1.78859 1.81067 0.21122 0.21201 0.20912 0.67258 0.57896 0.85460 0.53632 0.27099 0.91755 0.74104 1.22736 0.97754 1.00901 1.06862 0.88068 1.78788 1.81269 1.79450 0.21275 0.20925 0.21208 0.56162 0.87578 0.64240 0.33454 0.96196 0.53879 1.15910 0.83114 0.80696 0.75971 1.00590 0.94105 1.14424 0.20338 0.04177 0.35408 1.15939 0.83097 0.83252 0.72249 0.94386 0.98073 1.08413 0.12788 0.13225 0.27841 1.17429 0.81421 0.72782 0.68958 0.77219 0.98403 0.88522 0.03930 0.24482 0.13122 1.17436 0.81400 0.76280 0.29870 0.91331 0.84693 0.81610 -0.27166 -0.07918 0.16834 1.17436 0.81400 0.76173 0.30668 0.91245 0.84458 0.81943 -0.23702 -0.06926 0.17072 1.17433 0.81418 0.71437 0.79681 0.80009 0.95520 0.88441 0.08158 0.33049 0.12916 1.17434 0.81393 0.73512 0.67757 0.87020 0.87832 0.84858 0.01218 0.11477 0.25331 1.17436 0.81391 0.73679 0.67508 0.87154 0.87615 0.84480 0.00246 0.08769 0.25235 1.17428 0.81402 0.74603 0.51614 0.93380 0.88714 0.82794 0.20147 -0.09583 0.24477 1.17432 0.81408 0.74963 0.52699 0.92505 0.90085 0.80814 0.17667 -0.01031 0.26253 1.17437 0.81415 0.72146 0.76889 0.83433 0.95280 0.83987 0.08037 0.29849 0.14928 1.17435 0.81421 0.73037 0.63154 0.82564 0.95283 0.84641 0.02370 0.18999 0.11969 1.17437 0.81408 0.75313 0.53522 0.93564 0.89503 0.78722 0.19285 -0.04114 0.21305 1.17437 0.81408 0.75299 0.53765 0.93532 0.89809 0.78408 0.19122 -0.03183 0.21764 1.17449 0.81391 0.74440 0.70128 0.87581 0.81339 0.84497 -0.00921 -0.03497 0.22832 1.17440 0.81412 0.75323 0.54295 0.91342 0.92276 0.77215 0.03245 0.11668 0.22308 1.17435 0.81412 0.75060 0.52589 0.88702 0.93381 0.80637 0.01071 0.15174 0.22384 1.17439 0.81418 0.75345 0.52575 0.90369 0.92325 0.78567 0.01448 0.11830 0.23560 1.17431 0.81435 0.73470 0.68322 0.83240 0.90543 0.93305 0.13049 0.18784 0.21931 1.17430 0.81435 0.73414 0.68838 0.94149 0.81127 0.92146 0.21739 0.10628 0.20411 0.51248 0.22592 0.51209 0.22591 0.51186 0.20452 0.51266 0.20850 0.51430 0.21400 0.51830 0.23009 0.51269 0.23097 0.50920 0.22414 0.51421 0.26239 0.50938 0.29411 0.51305 0.23786 0.51402 0.24077 0.51572 0.25379 0.51096 0.22800 0.51512 0.25016 0.50905 0.30010 0.51369 0.25839 0.51296 0.26322 0.51294 0.26083 0.51507 0.26254 0.50817 0.30035 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 Cl S S N N 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 H -0.066280 0.223964 0.151490 -0.247327 -0.092630 -0.462698 0.556303 0.502326 -0.680615 -0.378331 -0.335121 -0.249751 -0.327955 -0.634003 -0.308733 -0.259434 -0.273619 -0.152390 -0.265234 -0.278452 -0.248755 -0.615103 -0.613169 0.261601 0.261999 0.283622 0.278837 0.271704 0.251604 0.256334 0.266660 0.223400 0.196511 0.249098 0.245206 0.230490 0.261041 0.234723 0.190845 0.227925 0.223826 0.226230 0.222386 0.191475 0.00000 8.15905417e-01 6.95790071e-01 3.16713050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0738 1.7685 0.8050 2.8419 -139.5524 -158.1330 -166.1247 -0.1730 -2.8158 -1.2434 15.0510 -3.5297 -11.5213 -0.1730 -2.8158 -1.2434 100.8507 171.5741 22.1246 -35.9326 14.0807 40.7780 -1.2873 23.2448 24.9692 -7.9987 -11671.8809 -5282.9589 -614.5394 -122.0777 -109.7673 -186.3760 110.5079 -20.8213 93.6088 -2828.2215 -2343.1268 -1038.8370 -23.1228 -103.0640 -63.6625 0 -2062.8256474 3.576E-9 2.56E-6 11.190048,-2.6242093,-8.5658388,-0.1286301,-2.093498,-0.9244425 C01 [X(C18H21Cl1N2S2)] 0.8159054 0.6957901 0.316713 @ -0.000000244 -0.000000318 0.000002069 0.000002016 0.000002084 0.000004267 -0.000002418 -0.000000697 -0.000005487 -0.000002675 -0.000004156 0.000001135 -0.000001225 -0.000002896 -0.000004760 0.000003579 0.000001871 -0.000000607 0.000005345 -0.000000664 0.000000222 -0.000001342 0.000007517 0.000003261 -0.000001068 -0.000002448 -0.000001266 -0.000003045 0.000003153 0.000002781 -0.000003146 -0.000008157 -0.000001155 -0.000002498 0.000000356 0.000002192 -0.000000487 0.000000380 0.000000607 0.000005585 -0.000000266 0.000004263 -0.000002827 -0.000001342 0.000000067 0.000000563 -0.000000925 0.000003359 0.000003016 0.000005728 0.000001323 0.000000229 -0.000002128 0.000002815 0.000003659 0.000000141 -0.000001471 -0.000001190 0.000003038 0.000002018 -0.000002466 -0.000002063 0.000002142 0.000004684 -0.000002439 -0.000008699 -0.000001284 0.000004343 -0.000000595 -0.000001370 -0.000000041 -0.000000441 -0.000000910 -0.000000527 0.000002442 0.000002059 0.000001068 -0.000000160 -0.000001278 0.000001917 0.000001474 -0.000001427 -0.000000891 0.000000541 -0.000000641 -0.000001277 0.000000319 -0.000001245 -0.000000245 -0.000002066 -0.000000754 0.000000037 -0.000003282 0.000002124 -0.000000128 -0.000000632 -0.000003070 -0.000001717 -0.000002279 -0.000000067 0.000000973 0.000003611 0.000000052 0.000000803 0.000001960 -0.000000170 0.000000704 0.000000578 0.000000167 0.000000212 0.000003924 0.000000868 0.000001194 0.000000149 -0.000003922 -0.000001553 -0.000002091 0.000000596 -0.000000624 -0.000002199 0.000000491 -0.000001454 -0.000004206 0.000003747 0.000003522 -0.000002903 0.000002442 -0.000000376 -0.000000962 -0.000000455 -0.000001714 -0.000002258 343.78899999999976 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000285139 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21ClN2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.78899999999976 0 1 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17009.inp" -scrdir="/scratch/" chk=000285139-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285139 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 35 32 32 14 14 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 1 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 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 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 (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| 0.000146 0.000039 0.097319 0.025824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.800994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2204.0897983473 296 672 296 96 96 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 44 44 44 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 0 343.78899999999976 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429450 0.000000 6.418475 7.321144 0.000000 5.251485 3.145110 4.177556 0.000000 8.812688 10.906279 4.162675 7.898173 0.000000 5.365747 4.589388 2.793216 1.480685 6.746597 0.000000 4.119239 2.838669 4.991846 1.425471 8.508360 2.494332 0.000000 6.536660 2.839991 4.922847 1.432855 8.455327 2.496903 2.509122 0.000000 5.448013 5.621297 1.893835 2.546894 5.353927 1.548351 3.322805 3.320301 0.000000 4.612284 1.828833 6.397996 2.493847 9.847212 3.813900 1.426767 3.000877 4.678013 0.000000 7.056458 1.832386 6.336341 2.496640 9.795227 3.813343 3.000470 1.424342 4.674437 2.778598 0.000000 2.778930 4.136566 4.772162 2.478239 8.021260 2.869238 1.424798 3.772012 3.330448 2.434804 4.407866 0.000000 7.593171 4.136586 4.634926 2.487858 7.915067 2.876586 3.772764 1.424259 3.328839 4.407748 2.430057 4.862909 0.000000 6.929859 8.448786 1.898752 5.409873 2.493320 4.266499 6.061636 6.033992 2.863450 7.417713 7.391297 5.689468 5.635583 0.000000 8.078886 9.880439 2.803052 6.786515 1.482252 5.520542 7.482056 7.402243 4.262860 8.867317 8.791143 7.053354 6.891730 1.539347 0.000000 4.096316 2.777705 7.363724 3.781085 10.605390 4.957070 2.470007 4.389339 5.684298 1.407817 4.070450 2.810725 5.779568 8.256794 9.703893 0.000000 8.405980 2.778390 7.267949 3.787625 10.519664 4.960752 4.389743 2.471175 5.683503 4.068576 1.408480 5.780716 2.809426 8.217327 9.577899 5.246558 0.000000 1.826957 4.605063 6.021013 3.760333 8.970922 4.270070 2.453691 4.937993 4.654506 2.785659 5.300269 1.405931 6.129302 6.776570 8.108714 2.403398 6.647047 0.000000 8.873948 4.632504 5.850173 3.784469 8.813855 4.282996 4.956619 2.473036 4.652359 5.322294 2.809007 6.144309 1.411688 6.698508 7.883697 6.669108 2.429701 7.336321 0.000000 2.794157 4.111405 7.229545 4.308581 10.231433 5.171424 2.883148 5.228262 5.705454 2.459821 5.207759 2.466177 6.552957 8.001736 9.389510 1.414176 6.463636 1.402690 7.600249 0.000000 9.243266 4.107651 7.073534 4.304082 10.087738 5.162926 5.217307 2.871261 5.689091 5.197576 2.450617 6.541444 2.450614 7.927483 9.185822 6.455413 1.413093 7.569165 1.409526 7.572044 0.000000 10.225621 12.169112 5.231484 9.131949 1.477939 7.921124 9.840300 9.611734 6.602326 11.193043 10.969468 9.404944 8.938473 3.778875 2.463372 12.005761 11.615413 10.392249 9.736088 11.662483 11.062127 0.000000 8.332043 11.272054 4.819169 8.331479 1.478016 7.244198 8.711529 9.048545 5.836266 10.022571 10.346886 8.010067 8.707055 3.143418 2.473149 10.603147 11.181146 8.765919 9.704060 10.049518 10.901870 2.446880 0.000000 4.794536 4.951004 2.975050 2.109494 6.981338 1.104114 2.624837 3.365251 2.183617 3.958296 4.533876 2.598938 3.920480 4.568044 5.701394 4.915601 5.782906 3.897165 5.312904 4.918657 6.119231 8.159506 7.340637 0.000000 6.410605 4.942778 2.898717 2.104758 6.940816 1.104294 3.357985 2.616230 2.180870 4.528221 3.946389 3.912647 2.596200 4.546375 5.633295 5.775012 4.908130 5.298246 3.896956 6.125097 4.900129 7.971083 7.626821 1.766885 0.000000 6.233699 5.650174 2.476105 2.815308 5.365518 2.205663 3.742445 3.112451 1.102215 4.941199 4.429821 4.014422 2.786531 2.999321 4.426313 6.025679 5.225850 5.309795 3.949276 6.213264 5.043993 6.566062 5.991535 3.109328 2.572785 0.000000 4.578937 5.743846 2.474515 2.881766 5.349547 2.209788 3.178919 3.837850 1.102341 4.512218 5.046730 2.807113 4.106164 2.962660 4.428659 5.294296 6.142321 3.969391 5.413049 5.101154 6.312093 6.720457 5.556801 2.531921 3.108218 1.786712 0.000000 2.857962 5.029853 3.881522 2.737825 7.072781 2.533230 2.198968 4.111993 2.706240 3.440422 5.019327 1.090171 4.960002 4.783982 6.078089 3.899908 6.361573 2.150759 6.324434 3.432189 6.934973 8.442281 7.045019 2.112679 3.598362 3.578104 2.099683 0.000000 7.576969 5.023896 3.703694 2.734268 6.949982 2.526818 4.101493 2.191342 2.692692 5.010734 3.432744 4.947165 1.092060 4.714508 5.886774 6.351067 3.900954 6.301461 2.153146 6.936764 3.424005 7.922687 7.816036 3.589961 2.099216 2.122161 3.635893 4.801142 0.000000 6.155636 8.393634 2.469305 5.452151 2.785149 4.435273 5.849574 6.225436 2.998471 7.175816 7.516751 5.267019 6.047552 1.103299 2.203619 7.853125 8.438818 6.193697 7.180654 7.446288 8.305159 4.227839 2.887288 4.616636 4.953824 3.276909 2.678953 4.343855 5.247553 0.000000 7.453475 8.313101 2.484628 5.406188 2.761269 4.436800 6.157795 5.786912 2.971273 7.433274 7.094554 5.982780 5.219363 1.102477 2.178816 8.341011 7.769301 7.109129 6.125357 8.226137 7.357659 3.949753 3.601288 4.975125 4.654035 2.688591 3.176668 5.210708 4.319608 1.800793 0.000000 8.864528 10.053191 2.966356 6.964980 2.107020 5.666674 7.834991 7.431188 4.536693 9.212099 8.831921 7.576430 6.745774 2.161311 1.105780 10.165646 9.513242 8.735015 7.625566 9.977903 8.986212 2.528579 3.392641 5.936187 5.564871 4.580137 4.942693 6.642529 5.684014 3.097265 2.478885 0.000000 7.842592 10.138214 2.923399 7.010031 2.169936 5.659799 7.615888 7.788409 4.567379 9.031056 9.190590 7.050690 7.410478 2.187158 1.120099 9.802392 10.084326 8.041507 8.503250 9.382325 9.789830 2.939251 2.682195 5.624426 5.794884 4.971215 4.671327 6.008295 6.415869 2.576310 3.101439 1.789120 0.000000 4.966827 2.871790 8.407300 4.655424 11.638496 5.927775 3.453152 5.038951 6.692365 2.164114 4.428247 3.905591 6.429109 9.292130 10.755739 1.094944 5.417608 3.401408 7.154659 2.173525 6.732287 13.040001 11.640590 5.930292 6.674548 6.954391 6.334093 4.994848 7.116742 8.896179 9.323679 11.199172 10.880697 0.000000 8.928347 2.867696 8.320963 4.658585 11.559170 5.929172 5.035962 3.452957 6.690825 4.421668 2.163985 6.427348 3.904703 9.256303 10.639758 5.413511 1.095411 7.127399 3.428420 6.734575 2.181901 12.674054 12.181307 6.680268 5.921277 6.257774 7.072748 7.123588 4.996335 9.428431 8.804669 10.597187 11.140740 5.361397 0.000000 9.702757 5.726026 5.997117 4.652835 8.638160 4.892882 5.900842 3.454469 5.068933 6.371036 3.903979 7.003099 2.166444 6.719316 7.764246 7.719995 3.428842 8.246820 1.095197 8.597375 2.178598 9.426343 9.653520 5.940232 4.374105 4.266426 5.910615 7.062667 2.457171 7.330106 6.054676 7.377814 8.458259 8.232764 4.344494 0.000000 2.941997 4.961973 8.181593 5.400878 11.009259 6.232962 3.975458 6.297426 6.710168 3.453205 6.192596 3.456768 7.626795 8.869576 10.229808 2.190642 7.394526 2.182725 8.642942 1.092316 8.550829 12.455480 10.713774 5.922401 7.196615 7.228663 6.031051 4.328366 8.019841 8.233663 9.124232 10.877325 10.182907 2.521360 7.570376 9.648061 0.000000 10.296399 4.952249 8.016613 5.398350 10.850240 6.228981 6.285996 3.965526 6.698350 6.178648 3.441091 7.615455 3.446744 8.793269 10.004027 7.381637 2.179530 8.610047 2.184507 8.546758 1.094290 11.758058 11.720044 7.194469 5.910049 5.984602 7.332822 8.019603 4.328520 9.213062 8.148828 9.742699 10.661946 7.561810 2.517054 2.526191 9.493689 0.000000 10.446260 12.698970 5.529932 9.600506 2.181410 8.303254 10.283516 10.180214 7.083055 11.672133 11.569713 9.769391 9.560887 4.305275 2.820457 12.460335 12.284673 10.730125 10.427277 12.050032 11.772166 1.119569 2.796811 8.411256 8.328782 7.192231 7.201603 8.754273 8.520147 4.715986 4.698370 2.880147 2.871491 13.519787 13.354843 10.143647 12.822781 12.504657 0.000000 10.707034 12.064043 5.206218 9.051671 2.123868 7.844422 9.897603 9.394344 6.589685 11.237630 10.747100 9.613833 8.583058 3.933866 2.692664 12.154161 11.291374 10.700740 9.269265 11.933760 10.625016 1.104323 3.400572 8.179147 7.755794 6.441287 6.875451 8.689909 7.545702 4.616893 3.918314 2.296135 3.330609 13.169745 12.360462 8.855395 12.788347 11.257973 1.800818 0.000000 10.828181 12.898153 6.170395 9.924463 2.119473 8.785277 10.582152 10.368462 7.395259 11.900530 11.689212 10.123342 9.688492 4.560528 3.410906 12.666403 12.294888 11.050363 10.430114 12.296912 11.724969 1.104862 2.666958 9.060285 8.889845 7.284396 7.427779 9.185505 8.707629 4.867794 4.602937 3.563443 3.918170 13.683303 13.333257 10.098184 13.052021 12.383529 1.797580 1.786351 0.000000 9.088200 12.064581 5.828394 9.201212 2.119450 8.186709 9.554541 9.852781 6.727692 10.820458 11.111885 8.860055 9.474758 4.055430 3.417414 11.363046 11.887341 9.558432 10.396538 10.800348 11.571795 2.669964 1.104462 8.339533 8.584533 6.775360 6.407635 7.938237 8.608573 3.778986 4.308870 4.211210 3.733011 12.374092 12.868417 10.303362 11.425126 12.343484 3.118391 3.658716 2.411408 0.000000 7.342286 10.458597 4.473745 7.609663 2.132217 6.625853 7.866693 8.382555 5.201493 9.137872 9.631545 7.107444 8.173487 2.817185 2.715963 9.645255 10.518091 7.791700 9.223867 9.053296 10.347446 3.405710 1.103278 6.711405 7.141219 5.398957 4.760431 6.178256 7.362911 2.208255 3.301305 3.765245 2.934263 10.671474 11.483813 9.282153 9.687949 11.202417 3.821091 4.235211 3.661016 1.781256 0.000000 8.409885 11.759751 5.101921 8.768599 2.175020 7.596944 9.103115 9.599388 6.304276 10.445491 10.925076 8.300257 9.324137 3.702312 2.824782 10.982584 11.836289 9.005069 10.394242 10.341347 11.607574 2.785953 1.119900 7.540939 7.967727 6.620594 6.020079 7.279012 8.411032 3.435065 4.379475 3.722166 2.576030 12.043984 12.844278 10.373968 10.969944 12.465574 2.671989 3.809292 3.104169 1.800690 1.798803 0.000000 C18H21ClN2S2 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 0 343.78899999999976 AuxInfo=1/0/N:22,23,19,21,13,17,20,16,15,6,14,9,12,18,8,7,11,10,1,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:44ClSSNNCC3C3CC3C3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s3s6;s2s7;s2s8;s7;s8;s3;s5s14;s10;s11;s1s12;s13;s16s18;s17s19;s5;s5;s6;s6;s9;s9;s12;s13;s14;s14;s15;s15;s16;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2312152 0.1019403 0.0738250 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= 18528 NPrTT= 90643 LenC2= 14542 LenP2D= 43100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.08D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 277 277 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2062.41924399513 -2062.47162427149 -0.052380276362 -2062.73373846053 -0.262114189039 -2062.70062322411 0.033115236426 -2062.81680735086 -0.116184126756 -2062.82487210412 -0.008064753252 -2062.82529531510 -0.000423210980 -2062.82544509746 -0.000149782360 -2062.82545252877 -0.000007431317 -2062.82562919903 -0.000176670253 -2062.82563362360 -0.000004424577 -2062.82563310796 0.000000515643 -2062.82563380704 -0.000000699084 -2062.82563381698 -0.000000009940 -2062.82563381756 -0.000000000577 -2062.82563381768 -0.000000000118 -2062.82563381766 0.000000000016 -2062.82563382 17 2.055208133424e+03 -9.265905538448e+03 2.943781972858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652444 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= 660000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 7.71D+02 1.47D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.83D+02 2.45D+00. 132 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.60D+00 1.83D-01. 132 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.24D-03 2.77D-03. 92 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.06D-07 3.86D-05. 13 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 3.01D-11 5.84D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.14D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.847 8.777 340.270 15.928 3.421 143.807 528.929 11.096 632.470 48.169 8.142 256.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6119.700S 2018-03-27T14:40:42.000+02:00 -100.70365 -88.10475 -88.07970 -14.05441 -13.99641 -9.97427 -9.97063 -9.96756 -9.95511 -9.94962 -9.94673 -9.93556 -9.92982 -9.92691 -9.92433 -9.92392 -9.91993 -9.91681 -9.91554 -9.91490 -9.91441 -9.91388 -9.91079 -9.18267 -7.70645 -7.68051 -7.00841 -6.99467 -6.99441 -5.72956 -5.72488 -5.71536 -5.70402 -5.69949 -5.68905 -0.90085 -0.84125 -0.81362 -0.79208 -0.77508 -0.74308 -0.73114 -0.70743 -0.70224 -0.68232 -0.67328 -0.64490 -0.64046 -0.62137 -0.59228 -0.58406 -0.55919 -0.55230 -0.54456 -0.52192 -0.51524 -0.50015 -0.47467 -0.44530 -0.43958 -0.43590 -0.43190 -0.43106 -0.42209 -0.41624 -0.40589 -0.40177 -0.39848 -0.39344 -0.38741 -0.38077 -0.36613 -0.35898 -0.35480 -0.35068 -0.34902 -0.34432 -0.34037 -0.33647 -0.32836 -0.32698 -0.31886 -0.31376 -0.30919 -0.30874 -0.29493 -0.28316 -0.28007 -0.27059 -0.26323 -0.24258 -0.23138 -0.20843 -0.19388 -0.16824 -0.16617 -0.05967 -0.05240 -0.04666 -0.02460 -0.01835 -0.00541 0.00041 0.00926 0.02806 0.06580 0.07423 0.08229 0.09202 0.09817 0.09956 0.10295 0.10653 0.11015 0.11581 0.12149 0.12599 0.12859 0.13038 0.14147 0.14308 0.14911 0.15004 0.15527 0.15658 0.16099 0.16238 0.17160 0.17705 0.18480 0.19022 0.19554 0.19752 0.20521 0.20817 0.21623 0.21766 0.22253 0.23514 0.24188 0.24590 0.24889 0.25274 0.26172 0.26569 0.27355 0.28019 0.28700 0.29038 0.29818 0.30425 0.30832 0.31287 0.31782 0.32655 0.33431 0.34031 0.34338 0.34409 0.34559 0.35315 0.35790 0.36000 0.36260 0.36692 0.37299 0.37560 0.37893 0.38193 0.38451 0.38684 0.38845 0.39525 0.40208 0.40563 0.40923 0.41545 0.42391 0.42794 0.43713 0.44675 0.44977 0.45240 0.46083 0.47585 0.48331 0.49312 0.50226 0.51530 0.51974 0.53347 0.54101 0.56362 0.56716 0.58773 0.60099 0.60463 0.60737 0.61099 0.62395 0.62910 0.64533 0.66638 0.66904 0.67353 0.68681 0.69467 0.71413 0.72300 0.73483 0.74237 0.76050 0.77565 0.78580 0.79998 0.83194 0.85188 0.86076 0.87074 0.87235 0.89023 0.91862 0.92115 0.93339 0.93741 0.94542 0.95098 0.95931 0.97348 0.97750 0.99086 1.00004 1.01159 1.01830 1.02238 1.04401 1.05710 1.08026 1.08461 1.10360 1.11231 1.11543 1.12440 1.14044 1.14593 1.15587 1.16789 1.18669 1.19392 1.20456 1.23994 1.25909 1.27249 1.32439 1.32947 1.34744 1.38497 1.44116 1.47674 1.47932 1.59576 5.11786 5.15066 5.15240 5.15802 5.26595 5.30776 5.87462 5.90800 5.91312 7.37702 7.51833 8.82547 22.26089 22.31462 22.48558 22.51800 22.52562 22.54626 22.56119 22.56400 22.58432 22.58722 22.61332 22.63711 22.65269 22.66527 22.68197 22.68853 22.77612 22.77817 31.51338 31.54739 191.61479 191.78928 217.72835 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 Cl S S N N 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 H -0.066293 0.224000 0.151463 -0.247339 -0.092678 -0.462827 0.556396 0.502231 -0.680562 -0.378356 -0.335166 -0.249777 -0.327935 -0.633968 -0.308636 -0.259463 -0.273570 -0.152366 -0.265184 -0.278430 -0.248767 -0.615073 -0.613135 0.261634 0.262023 0.283631 0.278828 0.271719 0.251609 0.256317 0.266643 0.223365 0.196490 0.249108 0.245193 0.230481 0.261021 0.234735 0.190838 0.227922 0.223820 0.226226 0.222371 0.191462 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 Cl S S N N C C C C C C C C C C C C C C C C C C -0.066293 0.224000 0.151463 -0.247339 -0.092678 0.060830 0.556396 0.502231 -0.118104 -0.378356 -0.335166 0.021942 -0.076327 -0.111008 0.111219 -0.010355 -0.028376 -0.152366 -0.034703 -0.017409 -0.014031 0.027507 0.026925 0.00000 8.51185004e-01 -6.40693183e-01 -3.38948983e-01 3.13846669e+02 8.77659381e+00 3.40270020e+02 1.59279293e+01 3.42054487e+00 1.43807035e+02 -9.4582 -5.2990 -0.0021 -0.0020 -0.0019 3.1148 6.2975 11.9430 22.0274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6611 11.5713 21.9902 25.6634 41.7157 67.5149 74.7401 78.6209 93.4065 115.8623 135.1982 158.3237 180.7976 196.8869 207.4082 225.4127 232.9054 254.2270 273.2120 279.2384 294.5545 317.4982 345.4021 360.0348 381.6479 395.4294 419.2598 421.4962 435.2867 441.7660 450.9941 474.6827 514.3717 538.0166 573.8036 603.6231 615.1736 661.9828 687.7915 702.8304 708.4218 720.8107 735.6431 750.5811 775.5365 782.9039 797.5994 801.3637 818.8665 839.9790 845.2622 890.5470 927.5975 928.5628 970.8073 987.2057 1000.5257 1007.4829 1022.8154 1027.1439 1033.4966 1035.4902 1052.2298 1070.2948 1090.3436 1091.2810 1100.9575 1117.5542 1127.9372 1143.8684 1146.4705 1175.0924 1180.3781 1215.3244 1237.8144 1247.0510 1248.4210 1262.2280 1273.4925 1281.5848 1287.4128 1304.0207 1336.2346 1361.5394 1369.3082 1370.9957 1381.9730 1401.9577 1420.0806 1428.9827 1440.9399 1451.5894 1461.0672 1462.6007 1466.6772 1474.1180 1475.9359 1480.1935 1484.4502 1485.9116 1507.0326 1556.6897 1581.1743 1583.7557 1610.9833 2854.0344 2855.7572 2872.6598 3016.3458 3018.3779 3021.3733 3030.1608 3031.1974 3036.2395 3067.5142 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