Gaussian 09 GINC-KIMIK2019 CBGUSER 000041741 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 339.7340999999997 0 1 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24218.inp" -scrdir="/scratch/" chk=000041741.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000041741 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 35 32 16 14 14 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 1 34.9688527 31.9720718 15.9949146 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 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 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 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 R48 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 20 14 16 24 45 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 17 16 18 19 36 37 38 21 20 39 23 40 22 41 22 24 42 43 24 44 1.7213 1.7792 1.786 1.3592 0.9727 1.4616 1.4681 1.4681 1.468 1.4679 1.4616 1.5375 1.5148 1.1017 1.5325 1.0983 1.094 1.5326 1.0956 1.0987 1.0987 1.0969 1.0968 1.0986 1.5176 1.0971 1.1033 1.4048 1.407 1.4068 1.4166 1.4034 1.0956 1.0957 1.0959 1.412 1.3945 1.0886 1.3935 1.0892 1.3939 1.088 1.3896 1.3935 1.0901 1.0869 1.3841 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 24 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 16 2 2 12 5 5 5 36 36 37 2 2 13 12 12 20 13 13 23 14 14 22 1 1 17 16 16 24 19 19 20 18 18 24 3 3 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 16 45 7 8 8 10 15 15 11 12 25 12 25 25 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 14 17 17 16 18 18 12 19 19 36 37 38 37 38 38 13 21 21 20 39 39 23 40 40 22 41 41 17 22 22 24 42 42 20 43 43 24 44 44 21 23 23 102.8179 108.9165 110.8069 110.8066 110.4446 110.4138 110.7984 110.8032 112.514 113.9424 106.6044 111.7322 104.5469 106.7301 110.8845 111.4263 111.7047 109.8071 104.5743 108.1937 110.8518 111.5461 110.9812 106.625 109.3822 107.2899 110.8549 110.8432 109.712 109.6578 108.3719 107.3022 110.8348 109.7031 110.9217 108.3277 109.6353 107.3178 123.3533 110.5831 105.0773 108.7678 103.842 103.022 122.606 118.7286 118.6423 128.2054 113.9538 117.8297 122.2021 117.8773 119.8658 110.5233 110.5258 112.2588 106.6616 108.3369 108.3373 126.8569 113.9369 119.1808 121.111 119.6012 119.2876 122.2676 119.7479 117.9844 120.645 120.8118 118.5432 120.1579 119.974 119.8679 121.702 120.315 117.9828 119.8638 119.2078 120.928 119.4639 119.4676 121.0685 120.0548 120.3944 119.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 14 14 45 45 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 17 17 6 6 14 14 11 11 18 18 11 11 16 16 2 2 12 12 2 2 13 13 12 12 39 39 13 13 40 40 14 14 41 41 1 1 17 17 16 16 42 42 18 18 44 44 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 14 14 16 16 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 12 19 13 21 21 23 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 17 14 17 14 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 2 19 2 19 20 39 20 39 2 21 2 21 23 40 23 40 22 41 22 41 24 42 24 42 1 22 1 22 24 44 24 44 20 43 20 43 19 43 19 43 3 23 3 23 3 21 3 21 -63.0955 119.6036 46.5146 -135.3481 179.9361 0.1273 51.4927 179.9989 -62.5444 174.4586 -57.0351 60.4215 179.8313 57.1926 -63.9527 56.6561 -65.9826 172.8721 -179.8763 61.4675 -58.1128 -56.701 -175.3572 65.0626 56.7703 -65.251 176.4249 179.9139 57.8925 -60.4316 -56.8225 -176.4038 65.2104 -179.9632 60.4554 -57.9303 177.4547 59.6112 -61.4682 -59.6269 -177.4705 61.4502 68.9531 -62.2417 -172.7559 -60.6994 168.1057 57.5915 -175.7605 53.0446 -57.4696 -58.9123 122.862 69.9906 -108.235 -176.2964 5.4779 -56.9322 65.7792 -177.3862 66.6408 -170.6477 -53.8132 -177.4758 -54.7644 62.0702 57.0358 177.4384 -65.7459 178.6277 -60.9697 55.846 -65.66 54.7426 171.5583 5.3884 -175.8615 137.3154 -43.9344 -113.4872 65.263 3.7647 -178.9865 -178.0082 -0.7594 178.7397 -1.127 0.4428 -179.4239 -2.36 179.59 178.9316 0.8817 -179.4425 0.4517 -0.5531 179.3412 178.0877 -1.8199 0.7213 -179.1863 -179.0382 1.1108 -0.7453 179.4037 179.8053 -0.0713 -0.3276 179.7958 0.0409 -179.9848 -179.8552 0.1192 -0.343 179.8673 179.5666 -0.223 -179.8601 -0.0741 0.0168 179.8027 -179.5861 0.2244 0.2682 -179.9213 179.9403 0.1305 -0.0336 -179.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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= 94093 LenC2= 16226 LenP2D= 49983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.21D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00620 0.00654 0.00825 0.00896 0.00982 0.01130 0.01237 0.01380 0.01556 0.01690 0.01835 0.01939 0.01970 0.02037 0.02040 0.02072 0.02090 0.02095 0.02105 0.02180 0.02187 0.02194 0.02205 0.02231 0.02247 0.02309 0.02525 0.02869 0.04016 0.04429 0.04568 0.04842 0.05217 0.05356 0.05490 0.05698 0.06154 0.06171 0.06550 0.06971 0.07088 0.07527 0.07861 0.08962 0.08976 0.09048 0.09135 0.09149 0.09843 0.10150 0.10834 0.12503 0.14245 0.14893 0.15797 0.15869 0.15951 0.15986 0.15997 0.15999 0.16000 0.16010 0.16032 0.16201 0.16407 0.16741 0.17129 0.19514 0.20228 0.20884 0.22207 0.22484 0.22850 0.23736 0.24210 0.24490 0.24620 0.24847 0.25010 0.25269 0.25610 0.27409 0.27985 0.29197 0.29337 0.30394 0.30561 0.30849 0.33098 0.33441 0.33611 0.33816 0.33838 0.33873 0.33991 0.34035 0.34048 0.34137 0.34144 0.34164 0.34197 0.34312 0.34500 0.34807 0.34894 0.34974 0.35040 0.35091 0.35193 0.35440 0.35925 0.36720 0.37228 0.39382 0.39770 0.40866 0.41395 0.41665 0.43599 0.44887 0.45559 0.45916 0.46108 0.46991 0.47216 0.50456 0.52754 0.53036 RFO step: Lambda=-1.03364286D-07. 1 2 3 0.00134911 0.00000141 0.00000000 0.00000063 0.00000032 0.00000032 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 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.44844 3.46443 3.48270 2.65877 1.86916 2.80980 2.80815 2.80950 2.79849 2.80048 2.78722 2.95994 2.88518 2.12293 2.90391 2.11744 2.08472 2.90267 2.08518 2.11572 2.11699 2.09112 2.09053 2.11642 2.87847 2.08899 2.09350 2.68458 2.67851 2.68752 2.68481 2.67981 2.08809 2.08834 2.11661 2.67657 2.65614 2.06861 2.66162 2.07316 2.66595 2.06924 2.65722 2.65981 2.06844 2.06628 2.67215 2.07313 1.94776 1.93202 1.95682 1.97640 1.91926 1.91886 1.96243 1.96381 1.95733 1.97078 1.91744 1.91703 1.84665 1.84727 1.93099 1.93590 1.90865 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1.91882 1.96266 1.96405 1.95745 1.97055 1.91737 1.91709 1.84679 1.84727 1.93108 1.93589 1.90865 1.90210 1.89238 1.89283 1.92674 1.90329 1.94322 1.90224 1.90003 1.88752 1.93041 1.94817 1.89906 1.89282 1.90646 1.88608 1.92977 1.89779 1.94670 1.90608 1.89553 1.88717 2.05038 1.89577 1.86426 1.87675 1.92348 1.84254 2.15423 2.06241 2.06454 2.20043 2.04528 2.03707 2.19952 1.98038 2.09864 1.91374 1.91432 1.97891 1.88493 1.88471 1.88470 2.24375 1.92692 2.11199 2.10501 2.08283 2.09526 2.15153 2.06035 2.07130 2.11496 2.08495 2.08319 2.07821 2.08273 2.12223 2.10224 2.11400 2.06692 2.06072 2.10868 2.11366 2.06750 2.10291 2.11277 2.03669 2.15046 2.09602 -0.71950 2.52608 0.24854 -2.92828 3.12760 -0.00903 1.06116 -3.04491 -0.98749 -3.03848 -0.86136 1.19607 -3.06923 1.10085 -0.98595 0.99940 -1.11370 3.08268 3.07638 0.98699 -1.09434 -1.00314 -3.09253 1.10932 1.00845 -1.10070 3.10262 -3.07166 1.10237 -0.97749 -1.01441 -3.10692 1.09677 3.06649 0.97398 -1.10553 3.09104 1.02394 -1.08431 -1.01370 -3.08080 1.09414 0.63457 -1.49893 2.80446 -1.57180 2.57788 0.59808 2.72492 0.59142 -1.38838 -1.12101 2.08998 1.07794 -1.99426 3.06410 -0.00810 -1.00789 1.13385 -3.09761 1.12512 -3.01632 -0.96460 -3.10095 -0.95921 1.09252 1.01717 3.10469 -1.12413 3.10719 -1.08847 0.96589 -1.12082 0.96670 3.02106 0.77437 -2.39869 2.91760 -0.25545 -1.36552 1.74461 0.16157 -3.09046 -3.04950 -0.01834 3.09990 -0.05558 0.02407 -3.13140 -0.06522 3.11490 3.10771 0.00464 -3.11521 0.02482 -0.00208 3.13795 3.04358 -0.11181 -0.00068 3.12711 -3.11144 0.03930 -0.00199 -3.13443 3.13545 -0.01089 0.00784 -3.13850 -0.00314 3.14057 3.14002 0.00055 0.01410 3.13835 -3.11370 0.01054 3.12843 0.00424 -0.00840 -3.13259 -3.14024 -0.00346 -0.00756 3.12923 -3.14082 0.00590 -0.00136 -3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.007107 0.001349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059672e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 20 14 16 24 45 6 7 8 9 10 15 11 12 25 9 26 27 10 28 29 30 31 32 33 13 34 35 14 17 16 18 19 36 37 38 21 20 39 23 40 22 41 22 24 42 43 24 44 1.8248 1.8333 1.843 1.407 0.9891 1.4869 1.486 1.4867 1.4809 1.4819 1.4749 1.5663 1.5268 1.1234 1.5367 1.1205 1.1032 1.536 1.1034 1.1196 1.1203 1.1066 1.1063 1.12 1.5232 1.1054 1.1078 1.4206 1.4174 1.4222 1.4207 1.4181 1.105 1.1051 1.1201 1.4164 1.4056 1.0947 1.4085 1.0971 1.4108 1.095 1.4061 1.4075 1.0946 1.0934 1.414 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 14 24 6 6 7 9 9 10 4 4 4 11 11 12 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 6 6 6 13 13 34 6 6 14 11 11 16 2 2 12 5 5 5 36 36 37 2 2 13 12 12 20 13 13 23 14 14 22 1 1 17 16 16 24 19 19 20 18 18 24 3 3 21 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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119.3395 120.0468 123.2816 118.0453 118.6731 121.178 119.4559 119.3614 119.0703 119.3329 121.5963 120.4492 121.1234 118.4253 118.0689 120.8233 121.1002 118.4541 120.4939 121.0519 116.6875 123.2165 120.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 14 14 45 45 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 15 15 15 9 9 9 15 15 15 9 9 9 10 10 10 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 6 6 34 34 35 35 6 6 17 17 6 6 14 14 11 11 18 18 11 11 16 16 2 2 12 12 2 2 13 13 12 12 39 39 13 13 40 40 14 14 41 41 1 1 17 17 16 16 42 42 18 18 44 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 14 14 16 16 24 24 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 12 19 13 21 21 23 11 12 25 11 12 25 9 26 27 9 26 27 10 28 29 10 28 29 7 30 31 7 30 31 8 32 33 8 32 33 36 37 38 36 37 38 13 34 35 13 34 35 13 34 35 14 17 14 17 14 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 16 18 16 18 16 18 2 19 2 19 20 39 20 39 2 21 2 21 23 40 23 40 22 41 22 41 24 42 24 42 1 22 1 22 24 44 24 44 20 43 20 43 19 43 19 43 3 23 3 23 3 21 3 -41.3385 144.6385 14.3659 -167.6331 179.1654 -0.5611 60.7805 -174.4791 -56.5864 -174.0745 -49.3341 68.5586 -175.8025 63.1165 -56.4398 57.2704 -63.8106 176.6331 176.2081 56.4951 -62.7555 -57.4956 -177.2086 63.5408 57.7668 -63.0774 177.7587 -176.0325 63.1233 -56.0407 -58.1202 -178.0222 62.8315 175.7239 55.8219 -63.3244 177.1038 58.6609 -62.1269 -58.0985 -176.5414 62.6708 36.4104 -85.83 160.7423 -90.0153 147.7444 34.3166 156.1743 33.934 -79.4938 -64.1937 119.7913 61.7955 -114.2196 175.583 -0.4321 -57.7336 64.9762 -177.4667 64.4826 -172.8075 -55.2504 -177.6556 -54.9458 62.6113 58.2897 177.8958 -64.3909 178.0338 -62.3602 55.3532 -64.2115 55.3946 173.108 44.2939 -137.5313 167.0895 -14.7357 -78.3142 99.8607 9.2818 -177.0655 -174.7075 -1.0548 177.602 -3.1942 1.3784 -179.4178 -3.7619 178.4241 178.0557 0.2418 -178.4626 1.4384 -0.1135 179.7875 174.3717 -6.422 -0.0323 179.174 -178.2642 2.268 -0.0881 -179.5559 179.6503 -0.6213 0.4522 -179.8194 -0.1694 179.9478 179.9302 0.0474 0.8033 179.815 -178.4037 0.608 179.2466 0.2377 -0.4811 -179.4899 -179.9421 -0.2066 -0.4601 179.2754 -179.9536 0.3289 -0.0715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.7340999999997 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299674 0.000000 10.119416 5.059125 0.000000 6.215403 3.156520 7.033606 0.000000 8.351987 5.455692 9.132145 2.891117 0.000000 5.211986 3.178810 6.773605 1.461567 4.245027 0.000000 7.411000 4.282087 7.305412 1.468078 2.470951 2.411600 0.000000 5.930408 3.901611 8.329910 1.468071 2.470655 2.411591 2.411669 0.000000 8.551765 4.940528 7.961294 2.471425 1.468036 3.774683 1.532516 2.857250 0.000000 7.306489 4.613636 8.909465 2.471023 1.467929 3.774461 2.857107 1.532625 2.411068 0.000000 6.081391 3.425346 5.696643 2.494208 5.157132 1.537517 2.843866 3.794050 4.281373 4.963141 0.000000 4.021225 2.793382 6.918680 2.495546 5.197637 1.514801 3.787931 2.912196 4.966967 4.336051 2.526522 0.000000 6.867526 2.860658 4.189694 3.285506 5.872469 2.689399 3.671727 4.664583 4.840273 5.629899 1.517613 3.231452 0.000000 4.522561 1.779225 6.237019 3.124105 5.725139 2.561520 4.494226 3.561074 5.455523 4.715996 3.217967 1.404784 3.276788 0.000000 9.644916 6.437285 9.940411 4.245648 1.461574 5.653282 3.774296 3.774175 2.411448 2.411430 6.500632 6.538702 7.061046 6.912837 0.000000 6.976119 1.786037 3.685771 3.540505 6.031207 3.239917 4.227878 4.751938 5.121907 5.561332 2.631211 3.335066 1.406830 2.786675 7.087228 0.000000 2.705478 4.083203 8.067937 3.584317 6.019754 2.514614 4.779466 3.622286 5.989575 5.114102 3.504976 1.407029 4.398754 2.418274 7.386797 4.623309 0.000000 7.911686 4.128901 3.646013 4.514888 6.894095 3.908231 4.570189 5.946395 5.697347 6.849914 2.460813 4.538025 1.416605 4.614691 8.028083 2.417997 5.570062 0.000000 3.994377 2.733182 6.882342 4.443411 6.885779 3.839384 5.855144 4.617508 6.763445 5.725162 4.487583 2.430323 4.464512 1.403412 8.014419 3.837282 2.778191 5.694484 0.000000 1.721327 4.578602 8.568222 4.778698 7.133065 3.810010 6.075153 4.669231 7.199097 6.059908 4.695166 2.439703 5.337651 2.801239 8.426516 5.318171 1.394538 6.486245 2.408971 0.000000 8.094500 2.688898 2.384610 4.862924 7.136659 4.646153 5.415086 6.063328 6.141563 6.718913 3.884177 4.676810 2.431060 3.929846 8.050679 1.412021 5.911393 2.756758 4.714126 6.453038 0.000000 2.698901 4.044756 8.034010 5.126873 7.514679 4.327340 6.529014 5.089552 7.534063 6.327361 5.096208 2.813574 5.364712 2.430420 8.708643 4.995493 2.409535 6.539859 1.393944 1.389607 5.939395 0.000000 8.901633 4.594121 2.380460 5.611457 7.876925 5.134049 5.689685 7.032830 6.631661 7.813542 3.780251 5.593885 2.460984 5.378602 8.887775 2.818129 6.670179 1.393513 6.311670 7.435249 2.399975 7.276803 0.000000 8.983922 4.021380 1.359184 5.754670 7.983438 5.433306 6.049359 7.081887 6.826542 7.755140 4.338138 5.650625 2.830597 5.097876 8.896719 2.450233 6.815911 2.398932 5.891828 7.420760 1.393497 7.013638 1.384062 0.000000 5.025167 4.259763 7.702660 2.066423 4.358656 1.101670 2.634787 2.616816 4.040979 4.029461 2.104406 2.114019 3.529212 3.421663 5.818358 4.276905 2.516963 4.560180 4.542923 3.910858 5.668224 4.737983 5.882713 6.347379 0.000000 7.323797 5.150065 8.109603 2.130598 2.778015 2.665141 1.098271 2.732580 2.166903 3.310201 3.135546 4.093592 4.268991 5.060849 4.117040 5.035801 4.816860 5.055838 6.371380 6.178760 6.273421 6.846551 6.291392 6.818623 2.413770 0.000000 7.917745 4.269406 6.498343 2.130717 3.366906 2.720485 1.093981 3.374988 2.095032 3.818200 2.524190 4.133221 3.080083 4.714715 4.503025 3.785903 5.230513 3.737565 6.116537 6.518659 4.830654 6.893459 4.802623 5.268305 3.089269 1.775747 0.000000 5.260248 3.583611 8.391555 2.129990 3.387056 2.699102 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1.097067 6.803633 7.370102 3.888046 7.651618 2.161049 3.416149 4.433297 4.441281 2.873742 6.314282 6.244778 4.725772 5.052280 7.551592 6.435529 2.214405 3.210994 8.267979 7.418515 7.361642 6.328772 0.000000 4.965070 2.787562 7.470926 5.263984 7.543866 4.768366 6.698758 5.382369 7.456878 6.298813 5.172323 3.448990 5.219335 2.176512 8.613812 4.403665 3.901608 6.549922 1.094994 3.409678 5.218415 2.168897 7.144801 6.555164 5.568448 7.314313 6.907526 4.480257 6.067723 7.190109 8.512980 6.696641 5.904890 6.260998 4.866307 8.896964 9.537643 8.495384 4.996220 7.304737 0.000000 9.126495 2.741624 2.577336 5.037568 6.635039 5.318248 5.654450 5.936964 5.839485 6.104159 4.812184 5.405224 3.466744 4.512186 7.304719 2.192467 6.767675 3.885343 5.311716 7.305886 1.094573 6.701642 3.425708 2.155434 6.417625 6.727264 5.302310 5.814661 6.980808 4.953162 6.594520 6.997519 5.276251 5.590991 5.184609 8.070755 7.931775 6.741529 7.552490 4.982363 5.054068 0.000000 2.938735 4.905647 9.746126 6.266245 8.517714 5.481938 7.701443 6.080802 8.648902 7.244677 6.175141 3.957538 6.772235 3.456897 9.700241 6.355769 3.446943 8.144782 2.183261 2.182015 7.422260 1.093429 9.017777 8.685464 5.850872 7.992398 8.064060 5.117459 6.359449 8.676662 9.673011 7.407668 7.191329 7.114272 5.670214 9.803225 10.610909 9.828581 4.344948 8.664508 2.507986 7.432247 0.000000 10.791163 5.755764 2.760868 5.869052 7.288234 5.941715 5.487409 7.278173 5.879222 7.567465 4.693148 6.888781 3.476168 6.818416 8.021882 3.931316 8.144787 2.180708 8.020790 9.159139 3.445038 9.130861 1.097053 2.191663 6.607100 6.269469 4.481601 7.728522 7.963595 5.292419 5.980780 8.670275 7.204673 4.585214 5.208624 9.070444 8.100709 7.746089 8.458670 2.491609 8.222447 4.336512 10.069851 0.000000 11.859390 5.922820 0.989116 6.971605 8.131743 7.263653 6.851987 8.193318 6.896368 8.219494 6.228485 7.916599 4.744189 7.438701 8.608165 4.431045 9.283029 3.937291 8.457074 10.098792 3.235800 9.754813 2.544260 1.985337 8.149378 7.829912 6.052380 8.465549 9.087534 6.000176 7.140252 9.256373 7.553589 6.454236 6.702505 9.611378 8.817928 8.033637 9.814965 4.660542 8.359588 3.549234 10.577478 2.403152 0.000000 0.2545206 0.1431336 0.1081131 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= 277 277 278 279 280 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 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= 94093 LenC2= 16281 LenP2D= 50205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.98D-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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.60628908179 -1777.72064659857 -0.114357516781 -1777.98793189259 -0.267285294021 -1777.98469065730 0.003241235292 -1778.00285566043 -0.018165003127 -1778.00765519225 -0.004799531825 -1778.00770591088 -0.000050718630 -1778.00772252597 -0.000016615090 -1778.00766892512 0.000053600851 -1778.00767480407 -0.000005878951 -1778.00767280844 0.000001995630 -1778.00767541627 -0.000002607824 -1778.00767547715 -0.000000060885 -1778.00767547835 -0.000000001196 -1778.00767547867 -0.000000000321 -1778.00767547867 0.000000000004 -1778.00767548 16 1.772494937534e+03 -8.917938700688e+03 2.998587548997e+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. 4.31070621e-01 6.36212045e-01 -8.19102635e-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 17 16 8 7 7 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 1 -0.019775799 -0.036556968 -0.019239278 -0.003418632 0.010964585 0.027329449 0.019868405 0.001698604 0.027817960 0.003718013 0.003153339 0.008512458 -0.006751485 0.002396598 -0.004343630 0.008236406 0.003442257 -0.002094261 0.001570181 0.014996367 0.013807687 -0.003289652 0.007929013 0.013936723 -0.004718582 -0.006549762 -0.008910988 -0.002031616 -0.006162423 -0.009222170 0.006930175 -0.016083616 -0.007829905 -0.002467364 -0.000055155 -0.004422855 -0.006944929 0.006029868 -0.008436135 -0.003819722 -0.008624777 -0.002319654 -0.008680055 0.001777541 -0.006625134 0.017590676 0.006656966 -0.006020855 -0.001665990 0.005214444 -0.007646729 -0.001418980 -0.000946875 0.001729566 0.001986195 0.001691285 0.005340968 0.012508359 0.025803545 0.009794079 -0.001396167 -0.001689257 0.013658726 0.002059846 -0.011100353 0.011299440 -0.004107819 0.001943697 -0.022764291 -0.017903644 -0.003480139 0.000245402 -0.006375875 -0.006426044 -0.013470255 -0.007991009 -0.001227155 -0.011530054 0.007215348 -0.002990366 -0.001367780 0.005140481 -0.006016879 0.001455266 -0.008735157 -0.002119522 -0.010693946 0.009771498 0.001231122 0.009636532 -0.002423751 0.005263339 -0.003528792 -0.006685973 -0.000018740 0.000711735 0.008545419 0.000052813 0.010752814 -0.002626642 0.004824572 -0.000511724 -0.002091312 -0.005602205 -0.004270754 -0.005322878 -0.002975473 0.002277500 0.001064683 0.005106490 -0.003931814 0.006620662 0.004575867 0.012876662 -0.002738332 0.001518773 -0.004004546 -0.003298414 0.000047267 -0.004887902 0.003666855 0.002089382 0.003173324 -0.000066747 -0.002008984 0.002947864 -0.000436566 -0.005536181 0.001328652 0.006895643 0.002719874 -0.004402912 0.013794250 0.005043266 -0.006156443 0.036556968 0.009024362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1778.03186299741 -1778.03188457931 -0.000021581899 -1778.03188447585 0.000000103452 -1778.03188485978 -0.000000383930 -1778.03188488101 -0.000000021226 -1778.03188488588 -0.000000004873 -1778.03188488614 -0.000000000253 -1778.03188488623 -0.000000000093 -1778.03188488619 0.000000000041 -1778.03188489 9 1.771027025609e+03 -8.887290046543e+03 2.984101006934e+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 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 -100.705376 -88.098648 -18.796019 -13.990355 -13.983121 -9.972702 -9.971508 -9.950698 -9.946911 -9.944654 -9.934087 -9.927272 -9.925898 -9.925086 -9.921278 -9.914648 -9.913967 -9.912632 -9.912253 -9.911642 -9.910889 -9.910555 -9.908027 -9.905911 -9.184387 -7.700074 -7.010135 -6.996425 -6.996087 -5.723778 -5.717661 -5.709338 -0.973474 -0.858548 -0.826412 -0.813982 -0.792194 -0.773320 -0.727489 -0.723898 -0.702508 -0.685877 -0.682726 -0.668689 -0.641836 -0.621809 -0.599136 -0.573361 -0.565836 -0.563076 -0.555377 -0.538777 -0.519145 -0.492446 -0.482588 -0.461847 -0.456456 -0.442266 -0.431917 -0.426483 -0.417236 -0.408962 -0.406871 -0.403621 -0.394369 -0.391211 -0.386740 -0.385084 -0.375598 -0.368492 -0.361897 -0.356111 -0.347444 -0.345778 -0.342853 -0.337589 -0.327327 -0.324639 -0.316760 -0.309322 -0.305977 -0.302982 -0.302067 -0.294410 -0.286789 -0.285023 -0.279272 -0.270318 -0.257737 -0.241525 -0.231315 -0.200093 -0.184918 -0.165175 -0.158345 -0.059164 -0.056411 -0.043108 -0.027846 -0.018217 0.014785 0.017808 0.032589 0.069349 0.073091 0.079281 0.089654 0.097680 0.100050 0.104200 0.108289 0.115917 0.118010 0.124168 0.132081 0.133455 0.136446 0.143374 0.146343 0.151054 0.154714 0.157254 0.165102 0.166083 0.171451 0.175294 0.180427 0.181686 0.184005 0.192442 0.198690 0.201463 0.206177 0.210635 0.211301 0.216244 0.222939 0.228995 0.234228 0.251170 0.253626 0.256961 0.266659 0.276743 0.282583 0.284241 0.287538 0.293862 0.306007 0.307998 0.313287 0.319376 0.326169 0.333502 0.337368 0.340178 0.343135 0.345146 0.349561 0.353999 0.357258 0.360501 0.362997 0.372834 0.374523 0.375242 0.384781 0.387505 0.389113 0.396839 0.398883 0.408571 0.412990 0.421742 0.427688 0.430998 0.433225 0.441895 0.446830 0.447830 0.457602 0.468848 0.471800 0.482339 0.494386 0.499274 0.511574 0.517174 0.526933 0.541057 0.548766 0.557556 0.561696 0.575575 0.580574 0.603026 0.608009 0.614931 0.622946 0.632527 0.635881 0.646994 0.668435 0.677273 0.688546 0.694564 0.702610 0.706103 0.708813 0.729889 0.746095 0.762529 0.774060 0.787129 0.788333 0.832138 0.842324 0.845482 0.858841 0.863651 0.891682 0.895329 0.902684 0.907170 0.933933 0.941829 0.945591 0.948993 0.952350 0.966459 0.977605 0.990474 1.008703 1.012266 1.026157 1.038294 1.040070 1.052534 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97462 1.01028 1.08798 0.92822 1.79520 1.79223 1.80010 0.22823 0.22819 0.22768 0.82365 0.78874 0.88785 0.83498 0.76535 0.92004 0.74105 1.22732 0.97846 1.00602 1.08324 0.86728 1.80113 1.79785 1.79630 0.21025 0.21055 0.21131 0.73720 0.69781 0.67147 0.66009 0.54008 0.60092 1.13231 0.85944 0.94879 0.89918 1.12435 1.16295 1.16624 0.35359 0.37882 0.40787 1.15941 0.83081 0.82856 0.79455 1.04185 0.89674 1.06730 0.19028 0.06813 0.22145 1.15941 0.83090 0.83488 0.73129 1.03946 0.90336 1.06545 0.19903 0.05583 0.24038 1.17436 0.81392 0.72464 0.64542 0.88863 0.82564 0.87734 0.11315 -0.01318 0.11622 1.17431 0.81410 0.73042 0.63880 0.95097 0.81702 0.87097 0.17063 0.03833 0.15016 1.17431 0.81413 0.73109 0.63966 0.81816 0.91924 0.90111 0.09004 0.11884 0.14072 1.17433 0.81415 0.73125 0.63627 0.82590 0.90628 0.89950 0.11580 0.13956 0.15304 1.17433 0.81415 0.73094 0.63847 0.94414 0.81596 0.87205 0.21785 0.04408 0.14697 1.17426 0.81408 0.71965 0.69998 0.85081 0.92944 0.89649 0.08411 0.26588 0.21074 1.17439 0.81380 0.75402 0.40095 0.82084 0.89506 0.86798 -0.04974 -0.07578 -0.20902 1.17434 0.81396 0.75028 0.37352 0.85767 0.84812 0.88718 0.03370 -0.00861 -0.40580 1.17439 0.81378 0.73460 0.72973 0.82587 0.86855 0.88346 0.20003 0.09054 0.05653 1.17430 0.81432 0.73527 0.68153 0.92585 0.84746 0.90187 0.20586 0.13656 0.19134 1.17444 0.81378 0.73829 0.75100 0.83654 0.82002 0.90322 0.14421 0.17151 -0.04291 1.17436 0.81396 0.75072 0.54417 0.84468 0.88746 0.89390 0.22129 0.05680 0.24320 1.17440 0.81402 0.75330 0.54443 0.84935 0.83423 0.92707 0.14812 0.16010 0.20896 1.17438 0.81402 0.75345 0.53960 0.84163 0.88067 0.88991 0.15983 -0.02187 0.21411 1.17449 0.81395 0.74730 0.65656 0.81041 0.83666 0.88942 0.12362 0.00937 0.04499 1.17428 0.81406 0.74424 0.55857 0.85481 0.85007 0.94088 0.13791 0.14032 0.20597 1.17438 0.81408 0.75261 0.54169 0.82577 0.92780 0.86443 0.11301 0.16030 0.06656 1.17430 0.81415 0.74172 0.53804 0.87900 0.86894 0.89352 0.21959 0.23822 0.04841 1.17447 0.81403 0.77516 0.32168 0.79784 0.83073 0.89866 0.07039 0.07553 -0.05151 0.51419 0.28771 0.50979 0.30304 0.51799 0.25704 0.51527 0.25978 0.50993 0.30174 0.50838 0.29582 0.51544 0.28139 0.51531 0.27965 0.50851 0.29629 0.51667 0.25089 0.50973 0.24060 0.51316 0.26478 0.51324 0.26566 0.50871 0.30265 0.51186 0.22060 0.51661 0.25333 0.51264 0.22929 0.50951 0.21909 0.51089 0.22916 0.51318 0.26355 0.48492 0.15982 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 Cl S O N N 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 H -0.061199 0.161681 -0.433530 -0.099086 -0.059985 -0.166154 -0.355711 -0.347295 -0.396082 -0.398940 -0.645437 0.607508 0.675626 -0.377484 -0.614357 -0.310106 -0.430542 -0.413982 -0.245734 -0.106777 -0.421111 -0.240636 -0.415897 0.293019 0.198102 0.187169 0.224969 0.224952 0.188333 0.195803 0.203174 0.205041 0.195205 0.232434 0.249668 0.222058 0.221098 0.188640 0.267537 0.230060 0.258072 0.271400 0.259950 0.223277 0.355266 0.00000 5.25601794e-01 9.85002230e-01 -6.81839404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3359 2.5036 -1.7331 3.3251 -154.7371 -152.2579 -151.4666 4.0549 -9.5898 -9.0761 -1.9166 0.5627 1.3539 4.0549 -9.5898 -9.0761 165.6459 176.3724 -21.8202 98.0972 110.5856 -17.0796 24.2326 23.7677 25.7996 -23.7419 -4950.3563 -6929.5650 -1327.9744 -446.4669 -318.0003 -800.9446 -350.6697 -149.8153 -175.2835 -1884.7921 -1126.8277 -1358.6589 -76.2320 -139.2964 -274.4826 0 -1778.0318849 5.518E-9 2.863E-5 -1.424912,0.4183219,1.0065902,3.0147242,-7.1297891,-6.7478887 C01 [X(C19H21Cl1N2O1S1)] 0.5256018 0.9850022 -0.6818394 @ 0.000003137 0.000003734 -0.000000086 0.000030581 -0.000000480 -0.000072674 -0.000025522 -0.000045636 -0.000052623 0.000034198 -0.000014622 0.000024824 0.000021084 0.000035892 0.000056295 0.000023837 0.000000349 -0.000046826 0.000010369 -0.000002424 -0.000003084 -0.000008530 -0.000004557 0.000009880 -0.000047879 0.000007779 0.000021324 0.000001233 0.000043103 -0.000050340 -0.000034623 -0.000010669 0.000018387 -0.000011265 -0.000045652 0.000041137 0.000054866 0.000046279 -0.000014595 0.000005665 0.000109785 0.000003529 0.000026523 -0.000061867 -0.000048197 -0.000059312 -0.000120588 0.000048889 0.000004209 0.000000078 -0.000003040 0.000006881 -0.000002542 -0.000020815 -0.000011644 -0.000041823 0.000001609 -0.000033150 -0.000012738 -0.000042521 0.000018273 0.000038353 -0.000017461 0.000017563 0.000023685 0.000019861 -0.000021022 -0.000024277 -0.000022103 0.000036542 0.000044534 0.000115149 -0.000008783 -0.000005357 -0.000014192 -0.000017044 0.000007794 -0.000008407 -0.000002659 0.000008906 0.000011333 -0.000004213 0.000003043 0.000011086 -0.000009783 0.000001659 -0.000020182 0.000007834 -0.000004545 0.000003923 0.000002531 0.000004918 -0.000006731 -0.000009182 -0.000016720 -0.000000223 0.000006775 -0.000001954 0.000019780 0.000001491 0.000003409 -0.000004245 0.000014123 0.000000422 0.000000593 -0.000013125 0.000001879 0.000007187 -0.000003582 0.000011713 -0.000002016 0.000000846 0.000009535 0.000016040 0.000001364 0.000006488 -0.000009123 -0.000002605 0.000002719 0.000004835 -0.000000848 -0.000004987 0.000004627 -0.000011657 -0.000003832 0.000009455 0.000004104 -0.000005264 0.000002813 0.000006563 0.000009325 -0.000006618 -0.000004162 0.000005152 0.000013547 339.7340999999997 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000041741 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.7340999999997 0 1 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25039.inp" -scrdir="/scratch/" chk=000041741-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 000041741 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 35 32 16 14 14 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 1 34.9688527 31.9720718 15.9949146 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 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 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 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| 0.000389 0.000101 0.078066 0.025631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.298372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.1300742327 298 684 298 95 95 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 0 339.7340999999997 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.451282 0.000000 11.154791 5.054946 0.000000 6.291780 3.371221 6.403518 0.000000 8.387586 5.588279 7.660940 2.908977 0.000000 5.307132 3.353297 6.713102 1.486883 4.314841 0.000000 7.470553 4.574949 6.462804 1.486012 2.481208 2.466348 0.000000 5.976420 3.986792 7.559046 1.486725 2.480891 2.483071 2.434614 0.000000 8.613105 5.161751 6.520165 2.485823 1.480900 3.822504 1.536683 2.876690 0.000000 7.358550 4.642358 7.597396 2.482015 1.481948 3.830037 2.873837 1.536029 2.426170 0.000000 6.226242 3.475632 5.787901 2.533806 5.268109 1.566333 3.000511 3.874324 4.373704 5.007625 0.000000 4.123976 2.905349 7.238046 2.511940 5.212541 1.526772 3.834201 2.908339 4.997353 4.326386 2.531309 0.000000 7.364740 2.947218 4.267421 2.955608 5.381711 2.641213 3.314981 4.371792 4.306854 5.156177 1.523220 3.414629 0.000000 4.631470 1.833299 6.650756 3.195358 5.766609 2.595948 4.606481 3.567844 5.539500 4.708397 3.161681 1.420619 3.472413 0.000000 9.699076 6.605142 8.172814 4.303195 1.474936 5.749696 3.810586 3.810774 2.456814 2.458821 6.625215 6.588566 6.549595 7.000206 0.000000 7.482432 1.842964 3.707179 3.267211 5.519588 3.236767 3.962894 4.431693 4.631983 5.030275 2.625881 3.535638 1.422174 3.040540 6.548206 0.000000 2.792521 4.182422 8.619916 3.582936 6.016024 2.526525 4.785333 3.612254 5.994791 5.108604 3.561134 1.417407 4.691597 2.436299 7.410343 4.918794 0.000000 8.649872 4.200476 3.740327 3.975621 5.966985 3.807911 3.837524 5.444910 4.661858 6.044878 2.513020 4.775208 1.420740 4.887684 7.002913 2.420193 5.988320 0.000000 4.101904 2.728344 7.618853 4.522815 6.924447 3.885739 5.969729 4.623115 6.854633 5.718913 4.450348 2.461449 4.773258 1.418097 8.099839 4.210652 2.806796 6.161868 0.000000 1.824838 4.627800 9.368091 4.791093 7.119229 3.830536 6.095947 4.645430 7.212325 6.038166 4.732878 2.452241 5.707589 2.806731 8.441355 5.699802 1.405569 7.052708 2.415430 0.000000 8.807735 2.687574 2.395715 4.414379 6.199038 4.605266 4.892673 5.516018 5.238420 5.815182 3.908165 4.918798 2.470683 4.261290 6.994091 1.416383 6.304357 2.790986 5.267340 7.005337 0.000000 2.796665 4.075787 8.949032 5.198332 7.540802 4.388788 6.621876 5.094484 7.608676 6.325014 5.122633 2.864113 5.769338 2.464275 8.771254 5.436602 2.454360 7.154302 1.410759 1.406143 6.589413 0.000000 9.827974 4.659982 2.481687 4.975162 6.612324 5.033566 4.800048 6.372657 5.275609 6.727810 3.841946 5.886871 2.489674 5.746298 7.433958 2.834363 7.180430 1.408469 6.946003 8.156136 2.444715 8.080882 0.000000 9.887733 4.041203 1.406961 5.146379 6.708633 5.348171 5.252300 6.390974 5.532231 6.612471 4.381573 5.934114 2.862375 5.475536 7.419875 2.451085 7.304435 2.425109 6.551224 8.124023 1.407513 7.822604 1.414043 0.000000 5.077406 4.450705 7.671529 2.146587 4.542064 1.123405 2.702773 2.820491 4.151347 4.227650 2.161939 2.128250 3.507011 3.460117 6.016221 4.302491 2.508266 4.478247 4.584955 3.912872 5.658511 4.785036 5.798798 6.288200 0.000000 7.336465 5.456109 7.494003 2.157028 2.765396 2.769752 1.120499 2.736259 2.176604 3.309885 3.440710 4.151063 4.112378 5.175519 4.106095 4.920516 4.812768 4.583945 6.473976 6.178229 5.935151 6.917674 5.663007 6.255809 2.527575 0.000000 7.939015 4.611707 5.763329 2.124150 3.421664 2.685319 1.103186 3.392077 2.156424 3.858100 2.584804 4.141080 2.677805 4.821435 4.605110 3.575497 5.188617 2.885573 6.232605 6.507631 4.404709 6.976149 3.872306 4.528474 3.002471 1.804075 0.000000 5.296077 3.537605 7.739945 2.121017 3.426853 2.702467 3.389873 1.103427 3.864842 2.163418 4.128103 2.501563 4.607087 2.909994 4.613212 4.426231 3.122178 5.846024 3.746818 3.901947 5.536972 4.187859 6.742510 6.596249 3.174433 3.747559 4.223039 0.000000 5.723543 4.950301 8.507106 2.162305 2.760164 2.793670 2.740114 1.119588 3.309127 2.173735 4.268865 3.273125 5.051243 4.230911 4.099897 5.328871 3.585625 6.064045 5.192001 4.673463 6.487792 5.393182 7.114218 7.288948 2.669033 2.564352 3.756225 1.800117 0.000000 9.005060 4.686455 5.584136 2.764966 2.161129 4.110824 2.169325 3.311190 1.120263 2.732600 4.453232 5.162464 4.007297 5.426666 2.773873 4.076264 6.329740 4.302309 6.733605 7.463120 4.437353 7.661759 4.661492 4.714452 4.689485 3.094327 2.442209 4.106123 4.018384 0.000000 9.477552 6.162155 6.906575 3.436453 2.115192 4.627623 2.169413 3.867716 1.106571 3.382921 5.005748 5.926563 4.939017 6.550016 2.668920 5.427489 6.869683 5.016436 7.892084 8.144701 5.929834 8.618365 5.562520 5.991342 4.801232 2.467089 2.498663 4.905392 4.106268 1.802303 0.000000 7.423433 5.398353 8.607024 3.433635 2.114910 4.641357 3.866915 2.168426 3.381866 1.106258 5.950517 4.929195 6.193603 5.305100 2.668335 6.012110 5.491502 7.133026 6.126030 6.275272 6.798957 6.578123 7.823068 7.659108 4.918998 4.110473 4.900947 2.504698 2.464659 3.744240 4.210934 0.000000 7.741128 4.070072 6.869209 2.757405 2.160791 4.114501 3.302133 2.170515 2.729481 1.119963 5.105320 4.474685 4.949459 4.520687 2.776447 4.543302 5.445773 5.838244 5.500098 6.265597 5.136278 6.309344 6.330275 6.002148 4.757491 4.013743 4.090336 2.455512 3.093282 2.557090 3.743471 1.802551 0.000000 6.824277 4.529481 6.167961 2.988850 5.384672 2.186486 2.932133 4.342531 4.363499 5.407048 1.105447 3.412510 2.134592 4.226006 6.729829 3.471442 4.237060 2.531115 5.500362 5.500927 4.596398 6.059952 3.936375 4.780845 2.310441 3.135675 2.316678 4.806147 4.549306 4.594711 4.770383 6.362833 5.641208 0.000000 5.731801 3.701890 6.249924 3.430407 6.267748 2.164306 4.058615 4.611889 5.455605 5.873496 1.107834 2.540548 2.171055 3.082555 7.650173 3.073423 3.320003 3.107292 4.141070 4.314766 4.346133 4.682923 4.377328 4.872060 2.585109 4.389769 3.678402 4.665697 4.939490 5.526975 6.102500 6.745042 5.957842 1.762588 0.000000 9.721630 7.151215 9.126876 4.902304 2.119546 6.301636 4.596957 4.093851 3.408542 2.697952 7.348497 6.980578 7.385497 7.400645 1.104969 7.325101 7.656097 7.955239 8.377222 8.589440 7.832789 8.936126 8.437697 8.369370 6.498925 4.760488 5.500563 4.769682 4.242301 3.786086 3.669167 2.431046 3.125352 7.503108 8.320304 0.000000 10.453088 7.413731 8.497544 4.905622 2.120040 6.299487 4.098126 4.596554 2.700794 3.410446 7.045973 7.304929 6.976669 7.816194 1.105103 7.133792 8.116252 7.240755 8.986343 9.233465 7.532960 9.647356 7.643611 7.776400 6.462292 4.250827 4.767660 5.506860 4.751245 3.128874 2.436663 3.666468 3.790444 6.985612 8.109780 1.788037 0.000000 10.148807 6.366312 7.572979 4.592220 2.177323 6.078615 4.226261 4.231326 2.790645 2.796981 6.828625 6.840235 6.510273 7.035713 1.120061 6.312557 7.799776 6.923475 8.112601 8.766071 6.553497 8.926405 7.159292 6.971222 6.525481 4.762182 4.879944 4.896542 4.760843 2.640321 3.092395 3.097711 2.648354 7.031968 7.854321 1.799996 1.800069 0.000000 2.913194 5.073663 9.223371 3.770210 5.999332 2.703811 4.722890 3.759881 6.002164 5.280054 3.774050 2.174358 5.106091 3.429853 7.426203 5.574555 1.094664 6.278997 3.901419 2.171339 6.986186 3.440980 7.567065 7.863326 2.205791 4.496400 5.162963 3.520102 3.418144 6.512631 6.761837 5.624047 5.812887 4.184046 3.599245 7.648656 8.030821 7.956851 0.000000 8.835439 5.101603 4.634644 4.319273 6.228958 4.019999 3.924211 5.800818 4.876749 6.474554 2.660593 5.153395 2.165113 5.517198 7.307148 3.412641 6.216448 1.097066 6.803634 7.370102 3.888046 7.651617 2.161049 3.416149 4.433297 4.441281 2.873741 6.314282 6.244778 4.725772 5.052280 7.551592 6.435528 2.214405 3.210994 8.267978 7.418514 7.361642 6.328771 0.000000 4.965070 2.787562 7.470926 5.263984 7.543866 4.768367 6.698759 5.382369 7.456878 6.298813 5.172322 3.448990 5.219334 2.176512 8.613813 4.403665 3.901608 6.549922 1.094994 3.409679 5.218414 2.168897 7.144801 6.555164 5.568448 7.314312 6.907527 4.480257 6.067723 7.190108 8.512980 6.696641 5.904890 6.260999 4.866307 8.896964 9.537643 8.495384 4.996221 7.304737 0.000000 9.126495 2.741624 2.577337 5.037568 6.635039 5.318248 5.654450 5.936963 5.839485 6.104159 4.812183 5.405224 3.466744 4.512186 7.304719 2.192467 6.767674 3.885343 5.311717 7.305885 1.094572 6.701642 3.425708 2.155434 6.417625 6.727263 5.302310 5.814661 6.980808 4.953162 6.594519 6.997519 5.276250 5.590991 5.184608 8.070755 7.931775 6.741529 7.552490 4.982363 5.054068 0.000000 2.938735 4.905647 9.746126 6.266244 8.517714 5.481937 7.701443 6.080802 8.648902 7.244677 6.175141 3.957538 6.772235 3.456897 9.700241 6.355769 3.446942 8.144782 2.183260 2.182015 7.422260 1.093429 9.017777 8.685465 5.850872 7.992398 8.064060 5.117458 6.359449 8.676661 9.673010 7.407668 7.191329 7.114272 5.670214 9.803226 10.610909 9.828581 4.344948 8.664508 2.507986 7.432247 0.000000 10.791163 5.755763 2.760868 5.869052 7.288234 5.941714 5.487409 7.278172 5.879221 7.567465 4.693148 6.888781 3.476168 6.818416 8.021882 3.931315 8.144786 2.180708 8.020790 9.159138 3.445038 9.130860 1.097053 2.191663 6.607099 6.269468 4.481600 7.728522 7.963594 5.292419 5.980780 8.670274 7.204672 4.585213 5.208623 9.070444 8.100709 7.746089 8.458669 2.491608 8.222446 4.336512 10.069851 0.000000 11.859390 5.922820 0.989115 6.971605 8.131744 7.263653 6.851987 8.193318 6.896368 8.219495 6.228485 7.916600 4.744190 7.438701 8.608165 4.431046 9.283029 3.937292 8.457074 10.098792 3.235800 9.754812 2.544260 1.985337 8.149379 7.829912 6.052380 8.465549 9.087534 6.000176 7.140252 9.256373 7.553589 6.454237 6.702505 9.611378 8.817928 8.033638 9.814965 4.660542 8.359587 3.549234 10.577478 2.403152 0.000000 C19H21ClN2OS 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 0 339.7340999999997 AuxInfo=1/0/N:15,18,22,23,19,9,10,7,8,11,17,21,13,20,24,12,6,14,16,1,5,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:45ClSONNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s5s7;s5s8;s6;s6;s11;s2s12;s5;s2s13;s12;s13;s14;s1s17;s16;s19s20;s18;s3s21s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s15;s15;s17;s18;s19;s21;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2545205 0.1431336 0.1081131 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= 94093 LenC2= 16281 LenP2D= 50205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.98D-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= 281 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1777.65015053514 -1777.74536417636 -0.095213641227 -1778.01147947741 -0.266115301052 -1778.00824791344 0.003231563976 -1778.02697109343 -0.018723179989 -1778.03184453608 -0.004873442655 -1778.03191473642 -0.000070200334 -1778.03193638335 -0.000021646934 -1778.03183079567 0.000105587680 -1778.03183651813 -0.000005722461 -1778.03183359156 0.000002926574 -1778.03183770486 -0.000004113303 -1778.03183780182 -0.000000096963 -1778.03183780337 -0.000000001550 -1778.03183780362 -0.000000000244 -1778.03183780370 -0.000000000084 -1778.03183780366 0.000000000040 -1778.03183780 17 1.771027178974e+03 -8.887289827177e+03 2.984100736167e+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= 770000000 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= 1.93D-14 1.00D-09 XBig12= 6.81D+02 1.11D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 7.55D+01 1.73D+00. 135 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 6.94D-01 1.32D-01. 135 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.75D-04 2.83D-03. 94 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.04D-07 1.97D-05. 10 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 9.95D-12 3.17D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.51D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.236 21.780 194.329 -5.205 18.488 207.035 624.482 59.415 296.223 3.423 73.070 442.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8211.100S Tue May 9 03:00:50 2017 -100.70539 -88.09865 -18.79602 -13.99036 -13.98312 -9.97270 -9.97151 -9.95069 -9.94689 -9.94467 -9.93411 -9.92728 -9.92590 -9.92509 -9.92127 -9.91465 -9.91396 -9.91263 -9.91224 -9.91163 -9.91088 -9.91056 -9.90802 -9.90590 -9.18440 -7.70007 -7.01014 -6.99644 -6.99610 -5.72378 -5.71766 -5.70934 -0.97347 -0.85854 -0.82642 -0.81399 -0.79219 -0.77332 -0.72749 -0.72390 -0.70251 -0.68588 -0.68273 -0.66869 -0.64183 -0.62181 -0.59914 -0.57336 -0.56584 -0.56308 -0.55538 -0.53878 -0.51914 -0.49244 -0.48259 -0.46184 -0.45645 -0.44227 -0.43192 -0.42648 -0.41723 -0.40896 -0.40687 -0.40362 -0.39437 -0.39121 -0.38674 -0.38509 -0.37560 -0.36850 -0.36189 -0.35611 -0.34745 -0.34578 -0.34285 -0.33759 -0.32733 -0.32464 -0.31676 -0.30932 -0.30598 -0.30298 -0.30207 -0.29441 -0.28679 -0.28502 -0.27927 -0.27032 -0.25773 -0.24153 -0.23132 -0.20009 -0.18493 -0.16518 -0.15835 -0.05917 -0.05642 -0.04310 -0.02784 -0.01822 0.01479 0.01781 0.03259 0.06934 0.07309 0.07929 0.08966 0.09768 0.10006 0.10420 0.10828 0.11591 0.11800 0.12416 0.13207 0.13346 0.13644 0.14337 0.14635 0.15105 0.15471 0.15725 0.16511 0.16609 0.17145 0.17529 0.18041 0.18169 0.18400 0.19245 0.19869 0.20146 0.20616 0.21064 0.21130 0.21624 0.22293 0.22900 0.23422 0.25117 0.25361 0.25697 0.26666 0.27673 0.28257 0.28426 0.28753 0.29387 0.30599 0.30799 0.31328 0.31937 0.32617 0.33347 0.33737 0.34018 0.34313 0.34515 0.34958 0.35401 0.35727 0.36050 0.36299 0.37282 0.37453 0.37526 0.38479 0.38751 0.38910 0.39681 0.39887 0.40857 0.41299 0.42175 0.42770 0.43098 0.43324 0.44194 0.44683 0.44784 0.45764 0.46882 0.47181 0.48235 0.49438 0.49929 0.51158 0.51717 0.52697 0.54109 0.54876 0.55752 0.56169 0.57556 0.58059 0.60304 0.60799 0.61494 0.62298 0.63252 0.63587 0.64702 0.66847 0.67725 0.68852 0.69456 0.70259 0.70612 0.70883 0.72987 0.74614 0.76257 0.77402 0.78712 0.78832 0.83217 0.84240 0.84548 0.85884 0.86365 0.89170 0.89533 0.90266 0.90724 0.93393 0.94182 0.94561 0.94900 0.95235 0.96645 0.97761 0.99049 1.00873 1.01227 1.02617 1.03830 1.04008 1.05253 1.05590 1.07037 1.08725 1.10679 1.11528 1.12768 1.14054 1.15202 1.15915 1.16670 1.18276 1.19317 1.20623 1.21284 1.22971 1.24442 1.25465 1.30115 1.31237 1.34887 1.36926 1.39991 1.45786 1.48566 1.53565 1.54060 1.66127 1.72662 5.14165 5.19401 5.32761 5.87400 5.90543 5.90900 7.58217 8.81605 22.29106 22.33456 22.50274 22.52926 22.53094 22.56654 22.57942 22.59089 22.59534 22.62788 22.64717 22.66773 22.68492 22.68821 22.69398 22.69975 22.71237 22.78421 22.78597 31.53605 31.56731 41.51626 191.86052 217.71894 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 Cl S O N N 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 H -0.061202 0.161447 -0.433522 -0.098706 -0.060004 -0.166762 -0.356311 -0.346982 -0.395725 -0.399312 -0.645402 0.607419 0.675694 -0.377081 -0.614185 -0.309804 -0.430664 -0.414065 -0.245897 -0.106725 -0.421108 -0.240619 -0.415897 0.292976 0.198250 0.187236 0.225034 0.224925 0.188299 0.195742 0.203125 0.205103 0.195253 0.232444 0.249676 0.222002 0.221071 0.188615 0.267589 0.230079 0.258106 0.271406 0.259952 0.223264 0.355267 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 Cl S O N N C C C C C C C C C C C C C C C C C C C -0.061202 0.161447 -0.078254 -0.098706 -0.060004 0.031487 0.055959 0.066242 0.003142 0.001044 -0.163282 0.607419 0.675694 -0.377081 0.017503 -0.309804 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