Gaussian 09 GINC-KIMIK2032 CBGUSER 000264719 EM64L-G09RevD.01 26-Feb-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 296.2623999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,22,20,21,18,19,17,6,5,4,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:48SONN2N2N2CCCCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s14;s1s5;s4s17;s3s6s18;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4684.inp" -scrdir="/scratch/" chk=000264719.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264719 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 20 21 21 22 15 17 21 48 19 20 21 18 20 17 22 19 22 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 18 19 44 45 46 47 1.8228 1.7367 1.4151 0.9861 1.4019 1.4371 1.4768 1.4059 1.3355 1.3527 1.3805 1.3704 1.3571 1.5347 1.5347 1.1072 1.1072 1.5347 1.1071 1.1072 1.5344 1.1074 1.1074 1.5345 1.1071 1.1071 1.5374 1.1075 1.1075 1.5352 1.1069 1.1069 1.5223 1.1101 1.1101 1.5271 1.1076 1.1076 1.1074 1.1074 1.0959 1.0959 1.0957 1.4119 1.448 1.0835 1.1139 1.1135 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 A89 15 21 19 19 20 18 17 19 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 1 1 1 13 13 39 14 14 14 41 41 42 1 1 5 4 4 17 3 3 6 3 3 4 2 2 2 3 3 45 5 5 6 1 2 3 3 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 17 48 20 21 21 20 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 5 18 18 17 19 19 6 18 18 4 44 44 3 45 46 45 46 46 6 47 47 104.2418 111.7574 105.8277 126.1141 127.8451 106.1143 119.0579 113.6214 111.3978 109.8435 109.8427 109.9083 109.9081 105.788 111.4302 109.8985 109.8979 109.8443 109.8443 105.7704 111.3513 109.8362 109.8362 109.9477 109.9469 105.7721 111.4261 109.8742 109.8742 109.8623 109.8617 105.7882 111.2419 109.8855 109.8864 109.9205 109.9209 105.8451 111.492 109.9675 109.9678 109.7753 109.7754 105.7005 110.5305 109.4103 109.4103 110.7469 110.7454 105.8836 111.7132 109.8597 109.8595 109.704 109.7031 105.8318 105.8428 110.178 110.1771 112.2633 112.2656 106.168 111.6117 111.6128 111.1886 107.3625 107.4181 107.4176 120.1422 119.7184 120.1394 134.1596 109.6424 116.1979 129.6991 105.9258 124.373 112.466 121.1557 126.3782 109.4547 111.1333 103.5306 109.5702 110.5514 112.453 126.6091 116.0983 117.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 48 48 48 20 20 21 21 19 19 21 21 19 19 19 20 20 20 20 20 18 18 22 22 17 17 22 22 19 19 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 1 1 5 5 4 4 17 17 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 17 17 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 20 20 17 17 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 13 39 40 5 18 3 45 46 6 18 6 18 4 44 4 44 2 45 46 2 45 46 17 19 3 44 1 18 6 47 3 18 5 47 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 4 19 4 19 3 6 3 6 179.9772 58.3857 -58.4289 -0.1153 179.9065 68.2677 -52.89 -173.832 -179.0635 1.4552 -4.0418 176.4769 -1.5589 178.5713 -176.4657 3.6645 -99.5614 22.5377 147.0214 74.3696 -163.5313 -39.0476 179.9567 0.0335 0.9362 -179.2022 -179.9832 -0.0051 -0.0882 179.847 -179.0522 0.3435 -0.0778 179.9878 179.9945 57.9954 -58.0068 57.974 -64.0251 179.9727 -57.9858 -179.9849 64.0129 179.9933 -57.9725 57.9601 -58.0237 64.0105 179.9431 58.0114 -179.9544 -64.0218 179.9924 -58.0052 57.9907 -57.9772 64.0252 -179.9789 57.9627 179.9651 -64.0389 179.9959 -58.0438 58.0345 58.0263 179.9866 -63.9351 -58.035 63.9253 -179.9963 179.9925 -58.0067 57.9914 57.9833 179.984 -64.0179 -57.9986 64.0021 -179.9998 179.997 -57.7936 57.7894 58.057 -179.7336 -64.1506 -58.0617 64.1477 179.7307 179.9866 -58.0287 58.0031 57.8749 179.8597 -64.1085 -57.9012 64.0836 -179.8846 179.9956 -59.765 59.7559 58.5737 178.8132 -61.666 -58.5835 61.6559 -178.8232 -60.1101 60.0362 179.9631 177.8157 -62.0381 57.8888 61.9633 -177.8904 -57.9635 0.298 -179.7825 -179.6801 0.2393 -0.9764 179.5071 179.085 -0.4315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 288 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 48 48 48 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= 17766 NPrTT= 88110 LenC2= 11781 LenP2D= 35984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.32D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00246 0.00279 0.00300 0.00307 0.00308 0.00310 0.00312 0.00324 0.00407 0.00465 0.00937 0.01158 0.01235 0.01660 0.01730 0.01998 0.02080 0.02131 0.02514 0.03409 0.03410 0.03415 0.03424 0.03451 0.03476 0.03541 0.03679 0.04100 0.04581 0.04768 0.04770 0.04771 0.04774 0.04777 0.04805 0.04865 0.04900 0.05075 0.05090 0.05366 0.05482 0.05561 0.06661 0.07799 0.08108 0.08308 0.08405 0.08407 0.08417 0.08432 0.08433 0.08437 0.10492 0.11788 0.12077 0.12200 0.12256 0.12264 0.12271 0.12282 0.12284 0.12286 0.13593 0.14188 0.14639 0.15982 0.16000 0.16008 0.16063 0.16777 0.17715 0.19530 0.21676 0.21879 0.21904 0.21909 0.21909 0.21911 0.21952 0.22576 0.23057 0.23389 0.24252 0.24397 0.24892 0.25375 0.25675 0.26066 0.28217 0.28829 0.28949 0.28993 0.28995 0.29008 0.29032 0.29555 0.29979 0.30601 0.31437 0.32315 0.32505 0.32595 0.32610 0.32856 0.32858 0.32870 0.32873 0.32877 0.32884 0.32886 0.32902 0.32903 0.32905 0.32907 0.32914 0.32923 0.32927 0.32986 0.33429 0.33561 0.34137 0.34168 0.34279 0.35263 0.35522 0.36223 0.38369 0.42707 0.42850 0.43962 0.45365 0.47395 0.49662 0.51035 0.51866 0.53754 0.55370 RFO step: Lambda=-8.45505189D-08. 1 2 0.00073109 0.00000055 0.00000037 0.00000022 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 R49 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 A87 A88 A89 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 3.59634 3.40429 2.71918 1.89131 2.63023 2.65448 2.80761 2.66171 2.54493 2.58621 2.58663 2.57877 2.58145 2.92044 2.92003 2.09802 2.09801 2.92031 2.09812 2.09802 2.92105 2.09764 2.09748 2.92045 2.09826 2.09827 2.92562 2.09696 2.09697 2.92117 2.09822 2.09828 2.90390 2.09427 2.09403 2.91799 2.09633 2.09635 2.08155 2.08172 2.09101 2.09102 2.08942 2.68672 2.69880 2.05659 2.09606 2.07960 2.06586 1.75533 1.88197 1.85144 2.13705 2.29469 1.81956 2.08644 1.95018 1.97645 1.90656 1.90677 1.90753 1.90830 1.85424 1.97805 1.90687 1.90722 1.90673 1.90716 1.85369 1.97548 1.90691 1.90778 1.90708 1.90759 1.85514 1.97849 1.90708 1.90746 1.90649 1.90654 1.85363 1.96654 1.90788 1.90751 1.91136 1.90995 1.85741 1.97798 1.90827 1.90810 1.90602 1.90588 1.85347 1.94473 1.90697 1.90871 1.91847 1.91886 1.86430 1.97254 1.90493 1.90507 1.91183 1.91170 1.85400 1.89779 1.87148 1.87006 1.96434 1.96318 1.89249 1.93687 1.93695 1.94695 1.87770 1.88130 1.88127 2.09895 2.10692 2.07731 2.34230 1.92418 2.01663 2.21538 1.85040 2.21709 1.97910 2.12966 2.17441 1.94074 1.94879 1.87446 1.87971 1.89641 1.92348 2.21853 2.02784 2.03680 -3.13355 1.02128 -1.00745 -0.00649 3.13672 1.04719 -1.05281 3.11985 -3.10601 0.01030 0.03890 -3.12798 -0.01277 3.13272 3.12508 -0.01261 -0.85995 1.28041 -2.91939 2.28590 -1.85693 0.22646 3.12584 -0.00228 0.00926 -3.13634 -3.13230 0.00770 -0.00710 3.12857 3.13139 0.02024 -0.00626 3.14128 3.13521 1.00466 -1.01662 1.00494 -1.12560 3.13630 -1.01657 3.13607 1.11479 3.14055 -1.01336 1.00999 -1.01291 1.11636 3.13971 1.01000 3.13928 -1.12056 3.14115 -1.01134 1.01011 -1.01141 1.11929 3.14074 1.00976 3.14046 -1.12127 3.12986 -1.02394 1.00253 1.00067 3.13006 -1.12666 -1.02266 1.10672 3.13319 3.13881 -1.01377 1.00852 1.00779 3.13840 -1.12250 -1.01282 1.11778 3.14007 3.13881 -1.02107 1.01383 1.01139 3.13469 -1.11360 -1.01843 1.10488 3.13978 3.14135 -1.00990 1.00948 1.00949 3.14142 -1.12238 -1.01030 1.12163 3.14101 3.12286 -1.08949 1.05451 1.00624 3.07707 -1.06211 -1.04124 1.02959 -3.10959 -1.04316 1.04376 -3.14128 3.11197 -1.08430 1.01384 1.08500 -3.11127 -1.01313 0.01663 -3.13898 -3.12336 0.00421 -0.00524 3.11103 -3.13613 -0.01985 0.00007 -0.00006 0.00002 0.00003 -0.00003 0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00011 0.00011 0.00002 -0.00009 -0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00007 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00037 0.00006 -0.00020 0.00015 0.00007 0.00005 -0.00002 0.00006 -0.00004 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00016 -0.00011 0.00014 0.00011 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00005 0.00002 0.00000 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0.00024 0.00016 0.00006 0.00022 0.00010 0.00009 0.00009 0.00009 0.00008 0.00009 0.00010 0.00009 0.00010 0.00010 0.00005 0.00004 -0.00001 -0.00013 -0.00016 -0.00010 -0.00013 0.00028 -0.00014 0.00009 0.00007 -0.00006 0.00008 0.00011 -0.00005 0.00002 0.00005 -0.00004 0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00001 -0.00003 0.00001 -0.00008 -0.00043 0.00004 -0.00033 0.00030 0.00005 0.00003 -0.00003 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00017 -0.00012 0.00011 0.00007 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00008 -0.00002 0.00010 0.00012 0.00010 -0.00008 -0.00011 0.00008 -0.00010 0.00002 -0.00005 0.00004 -0.00097 -0.00103 -0.00093 -0.00054 -0.00045 -0.00044 -0.00045 -0.00033 0.00036 -0.00001 0.00030 -0.00007 -0.00005 0.00001 0.00001 0.00008 -0.00134 -0.00121 -0.00136 -0.00141 -0.00129 -0.00143 -0.00002 -0.00009 0.00009 0.00002 0.00018 0.00009 -0.00028 0.00005 -0.00025 0.00020 0.00013 -0.00020 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00023 0.00019 0.00019 0.00021 0.00017 0.00016 0.00020 0.00016 0.00015 0.00018 0.00017 0.00017 0.00015 0.00014 0.00013 0.00015 0.00014 0.00013 -0.00001 0.00001 0.00003 0.00004 0.00006 0.00007 0.00003 0.00005 0.00006 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 -0.00002 0.00037 0.00031 0.00033 0.00034 0.00028 0.00030 0.00034 0.00027 0.00030 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00023 0.00012 0.00031 0.00030 0.00019 0.00038 0.00026 0.00015 0.00034 0.00009 0.00008 0.00009 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00003 0.00010 0.00012 0.00020 0.00006 -0.00031 0.00001 -0.00037 3.59662 3.40415 2.71927 1.89138 2.63016 2.65456 2.80772 2.66165 2.54495 2.58626 2.58658 2.57883 2.58145 2.92045 2.92005 2.09801 2.09802 2.92032 2.09812 2.09802 2.92104 2.09764 2.09747 2.92046 2.09826 2.09827 2.92565 2.09697 2.09696 2.92118 2.09822 2.09828 2.90378 2.09427 2.09402 2.91798 2.09633 2.09635 2.08157 2.08171 2.09101 2.09103 2.08942 2.68676 2.69883 2.05657 2.09607 2.07957 2.06587 1.75525 1.88154 1.85148 2.13671 2.29499 1.81961 2.08647 1.95015 1.97648 1.90654 1.90678 1.90751 1.90829 1.85425 1.97804 1.90686 1.90724 1.90671 1.90718 1.85369 1.97546 1.90689 1.90779 1.90707 1.90763 1.85513 1.97850 1.90707 1.90746 1.90648 1.90655 1.85363 1.96653 1.90791 1.90750 1.91136 1.90993 1.85742 1.97798 1.90828 1.90809 1.90602 1.90586 1.85347 1.94468 1.90695 1.90873 1.91846 1.91891 1.86431 1.97255 1.90491 1.90506 1.91184 1.91170 1.85400 1.89783 1.87131 1.86994 1.96446 1.96325 1.89252 1.93687 1.93697 1.94696 1.87768 1.88129 1.88126 2.09897 2.10693 2.07729 2.34233 1.92418 2.01661 2.21535 1.85040 2.21711 1.97903 2.12964 2.17451 1.94085 1.94889 1.87437 1.87961 1.89649 1.92338 2.21855 2.02778 2.03684 -3.13453 1.02025 -1.00838 -0.00704 3.13627 1.04675 -1.05326 3.11953 -3.10565 0.01029 0.03921 -3.12805 -0.01282 3.13273 3.12510 -0.01254 -0.86129 1.27919 -2.92074 2.28448 -1.85822 0.22503 3.12581 -0.00237 0.00935 -3.13632 -3.13212 0.00779 -0.00738 3.12862 3.13114 0.02044 -0.00613 3.14108 3.13516 1.00465 -1.01664 1.00492 -1.12559 3.13630 -1.01660 3.13608 1.11478 3.14078 -1.01317 1.01017 -1.01271 1.11653 3.13987 1.01020 3.13944 -1.12041 3.14133 -1.01117 1.01028 -1.01126 1.11942 3.14088 1.00991 3.14059 -1.12114 3.12985 -1.02393 1.00255 1.00071 3.13012 -1.12658 -1.02263 1.10677 3.13326 3.13876 -1.01380 1.00849 1.00775 3.13838 -1.12252 -1.01287 1.11776 3.14005 3.13918 -1.02076 1.01416 1.01173 3.13497 -1.11329 -1.01809 1.10516 3.14008 3.14141 -1.00983 1.00954 1.00953 3.14147 -1.12235 -1.01026 1.12168 3.14105 3.12310 -1.08937 1.05482 1.00654 3.07726 -1.06173 -1.04098 1.02974 -3.10926 -1.04307 1.04384 -3.14119 3.11206 -1.08422 1.01394 1.08508 -3.11120 -1.01304 0.01666 -3.13887 -3.12324 0.00441 -0.00518 3.11072 -3.13612 -0.02022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.004448 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.396234e-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 R49 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 20 21 21 22 15 17 21 48 19 20 21 18 20 17 22 19 22 8 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 41 42 43 18 19 44 45 46 47 1.9031 1.8015 1.4389 1.0008 1.3919 1.4047 1.4857 1.4085 1.3467 1.3686 1.3688 1.3646 1.366 1.5454 1.5452 1.1102 1.1102 1.5454 1.1103 1.1102 1.5458 1.11 1.1099 1.5454 1.1104 1.1104 1.5482 1.1097 1.1097 1.5458 1.1103 1.1104 1.5367 1.1082 1.1081 1.5441 1.1093 1.1093 1.1015 1.1016 1.1065 1.1065 1.1057 1.4217 1.4281 1.0883 1.1092 1.1005 1.0932 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 A89 15 21 19 19 20 18 17 19 8 8 8 9 9 23 7 7 7 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 1 1 1 13 13 39 14 14 14 41 41 42 1 1 5 4 4 17 3 3 6 3 3 4 2 2 2 3 3 45 5 5 6 1 2 3 3 3 4 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 17 48 20 21 21 20 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 40 39 40 40 41 42 43 42 43 43 5 18 18 17 19 19 6 18 18 4 44 44 3 45 46 45 46 46 6 47 47 100.5729 107.8291 106.0799 122.4437 131.4761 104.2531 119.5441 111.7369 113.2425 109.2378 109.2497 109.2935 109.3377 106.2402 113.3339 109.2558 109.2756 109.2473 109.2722 106.2087 113.1867 109.2578 109.3076 109.2677 109.2969 106.2915 113.3592 109.2675 109.2896 109.234 109.2365 106.2049 112.6743 109.3133 109.2923 109.5126 109.4319 106.4219 113.3298 109.3359 109.3258 109.2068 109.1987 106.1959 111.425 109.2615 109.3609 109.9202 109.9429 106.8163 113.0181 109.1442 109.1524 109.5395 109.5324 106.2264 108.7351 107.228 107.1466 112.5485 112.4818 108.4316 110.9747 110.9791 111.5521 107.5841 107.7903 107.789 120.261 120.7178 119.0211 134.2041 110.2477 115.5444 126.9319 106.0204 127.0301 113.3943 122.0207 124.5846 111.1959 111.6575 107.3984 107.6997 108.6561 110.2074 127.1126 116.1864 116.7002 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 15 15 48 48 48 20 20 21 21 19 19 21 21 19 19 19 20 20 20 20 20 18 18 22 22 17 17 22 22 19 19 9 9 9 23 23 23 24 24 24 8 8 8 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 1 1 5 5 4 4 17 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 15 15 15 17 17 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 20 20 17 17 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 13 39 40 5 18 3 45 46 6 18 6 18 4 44 4 44 2 45 46 2 45 46 17 19 3 44 1 18 6 47 3 18 5 47 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 1 39 40 1 39 40 1 39 40 41 42 43 41 42 43 41 42 43 4 19 4 19 3 6 3 -179.5395 58.5151 -57.7224 -0.3721 179.7207 59.9996 -60.3215 178.7544 -177.9612 0.5899 2.2289 -179.22 -0.7317 179.4914 179.0541 -0.7228 -49.2717 73.3619 -167.2687 130.9722 -106.3943 12.9752 179.0973 -0.1304 0.5305 -179.6993 -179.4676 0.4412 -0.4069 179.2538 179.4152 1.1597 -0.3587 179.9822 179.6342 57.563 -58.2481 57.579 -64.4923 179.6967 -58.2452 179.6835 63.8725 179.9401 -58.0612 57.8679 -58.0357 63.9629 179.8921 57.8687 179.8674 -64.2035 179.9745 -57.9456 57.8753 -57.9496 64.1304 179.9512 57.8549 179.9348 -64.2443 179.3275 -58.6675 57.4405 57.3344 179.3393 -64.5526 -58.5943 63.4106 179.5186 179.8408 -58.0845 57.7839 57.7422 179.8169 -64.3147 -58.0304 64.0443 179.9127 179.8404 -58.503 58.088 57.9481 179.6047 -63.8043 -58.3515 63.3051 179.8961 179.9862 -57.8632 57.8387 57.8396 179.9902 -64.3079 -57.8861 64.2646 179.9665 178.9269 -62.4233 60.4191 57.6534 176.3032 -60.8545 -59.6587 58.9911 -178.1665 -59.7686 59.8029 -179.9822 178.3025 -62.126 58.0889 62.1657 -178.2628 -58.0479 0.9528 -179.8502 -178.9555 0.2414 -0.3003 178.249 -179.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2623999999998 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,22,20,21,18,19,17,6,5,4,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:48SONN2N2N2CCCCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s14;s1s5;s4s17;s3s6s18;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037994 0.000000 4.995779 2.361294 0.000000 3.290508 4.310272 2.305520 0.000000 2.684267 5.919051 4.111478 3.764839 0.000000 4.584936 3.883046 2.509499 3.645212 2.445813 0.000000 6.564012 13.367328 11.432159 9.846641 7.802177 10.247988 0.000000 7.736501 14.646014 12.692838 10.969251 9.214257 11.655206 1.534675 0.000000 5.203385 12.127310 10.158466 8.451025 6.770376 9.194200 1.534678 2.535554 0.000000 9.071987 15.892284 13.966040 12.340967 10.314049 12.758363 2.536057 1.534695 3.900758 0.000000 4.092248 10.848996 8.900977 7.382254 5.314711 7.755734 2.534602 3.899684 1.534373 5.070659 0.000000 10.271071 17.169973 15.227889 13.494181 11.697617 14.142960 3.900836 2.535824 5.071379 1.534469 6.397144 0.000000 2.674950 9.618061 7.625398 5.947329 4.432543 6.789774 3.900743 5.070732 2.535179 6.398060 1.537379 7.606556 0.000000 11.593288 18.421493 16.501771 14.850491 12.836756 15.278553 5.073331 3.902029 6.399473 2.537274 7.607933 1.535245 8.918373 0.000000 1.822826 8.360462 6.392958 5.009094 2.925967 5.321460 5.049093 6.376682 3.880413 7.585149 2.514493 8.895537 1.522346 10.122423 0.000000 12.805004 19.695380 17.761702 16.021801 14.197077 16.642760 6.395975 5.070346 7.605899 3.897591 8.914224 2.534527 10.141077 1.527121 11.420003 0.000000 1.736714 5.606834 3.587410 2.595388 1.352694 2.848324 7.857619 9.156169 6.632664 10.393493 5.323375 11.685205 4.124908 12.930647 2.810072 14.214937 0.000000 2.727813 4.394769 2.275076 1.405927 2.396101 2.493106 9.175165 10.420096 7.885116 11.705846 6.650045 12.955580 5.351171 14.239603 4.157170 15.489773 1.411935 0.000000 4.045123 3.355924 1.401859 2.332826 2.733466 1.370432 10.260196 11.579614 9.059466 12.795602 7.726666 14.105609 6.552122 15.332459 5.214035 16.632759 2.428072 1.448024 0.000000 4.572231 3.203151 1.437059 1.335484 4.523299 3.614292 11.136051 12.285521 9.761003 13.642156 8.648880 14.814031 7.244138 16.158688 6.220870 17.343837 3.590297 2.191442 2.264789 0.000000 6.443280 1.415127 1.476821 3.728057 5.256442 3.151704 12.807804 14.101079 11.571126 15.343851 10.273216 16.633043 9.044976 17.881117 7.758767 19.164374 4.951756 3.715551 2.566447 2.617308 0.000000 3.964747 5.157271 3.644925 4.111516 1.380497 1.357102 9.059088 10.503896 8.097736 11.544217 6.614081 12.959908 5.804707 14.048929 4.290157 15.438979 2.355739 2.732170 2.282594 4.476075 4.482050 0.000000 6.771144 13.509900 11.514379 10.042652 7.775881 10.202578 1.107184 2.175926 2.176759 2.766681 2.766375 4.194441 4.196033 5.192323 5.168968 6.578179 7.944981 9.290768 10.303048 11.303497 12.859457 8.977081 0.000000 6.771142 13.331636 11.518654 10.042405 7.774967 10.202295 1.107186 2.175918 2.176758 2.766764 2.766275 4.194411 4.196009 5.192410 5.168869 6.578105 7.944769 9.290963 10.303906 11.303756 12.854874 8.976084 1.766006 0.000000 7.791859 14.801859 12.757573 10.957151 9.431422 11.849428 2.176605 1.107149 2.767062 2.175928 4.194423 2.766504 5.190157 4.195319 6.561809 5.190344 9.278113 10.491319 11.696968 12.280144 14.186908 10.745088 2.539799 3.093322 0.000000 7.791948 14.639436 12.761511 10.957027 9.430714 11.849232 2.176599 1.107152 2.767145 2.175930 4.194403 2.766390 5.190223 4.195322 6.561793 5.190173 9.278002 10.491574 11.697792 12.280480 14.182828 10.744291 3.093323 2.539700 1.765746 0.000000 5.285746 12.315571 10.239702 8.435773 7.063468 9.439619 2.175966 2.765995 1.107359 4.194016 2.177127 5.189914 2.766571 6.581783 4.177980 7.685793 6.800431 7.979445 9.209439 9.754705 11.676039 8.408624 2.539850 3.093537 2.535016 3.089604 0.000000 5.285836 12.119851 10.244615 8.435562 7.062599 9.439448 2.175970 2.765899 1.107363 4.194011 2.177121 5.189792 2.766629 6.581774 4.177982 7.685631 6.800299 7.979778 9.210516 9.755091 11.671102 8.407702 3.093541 2.539928 3.089311 2.534998 1.766101 0.000000 9.222741 16.012129 14.033161 12.497648 10.293981 12.721703 2.767376 2.176267 4.195069 1.107090 5.190313 2.175916 6.582092 2.768354 7.665295 4.190483 10.459475 11.796429 12.829749 13.778904 15.386731 11.479787 2.535706 3.090183 2.539420 3.093049 4.393748 4.735432 0.000000 9.222722 15.861976 14.036630 12.497451 10.293192 12.721379 2.767261 2.176268 4.195051 1.107092 5.190181 2.175911 6.582052 2.768468 7.665163 4.190415 10.459260 11.796547 12.830377 13.779111 15.382850 11.478891 3.089858 2.535669 3.093049 2.539515 4.735420 4.393874 1.765859 0.000000 4.415965 10.804151 9.011021 7.640574 5.273967 7.694573 2.766209 4.194016 2.176408 5.190401 1.107462 6.580752 2.179497 7.688420 2.746187 9.046330 5.450377 6.808108 7.783855 8.862945 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3.096202 7.045743 6.811458 1.775805 0.000000 2.950022 9.768369 7.904552 6.187479 4.908739 7.209289 4.243263 5.271251 2.804975 6.676817 2.181057 7.812625 1.108242 9.192139 2.179459 10.368028 4.504784 5.672425 6.874987 7.492051 9.310834 6.257967 4.430393 4.783485 5.145848 5.459122 2.567853 3.137238 6.794430 7.034828 3.097658 2.533321 7.943838 7.728977 0.000000 2.969288 9.607550 7.927545 6.210778 4.915796 7.219596 4.249704 5.274510 2.803203 6.686632 2.182247 7.819573 1.108111 9.204071 2.179650 10.377431 4.521402 5.694867 6.895752 7.513897 9.336437 6.262650 4.783084 4.450925 5.443216 5.160628 3.116939 2.577259 7.035793 6.819664 2.539315 3.097726 7.746106 7.934293 1.779514 0.000000 11.978275 18.113695 16.730807 15.333883 12.892995 15.288528 5.279729 4.250268 6.685092 2.808663 7.820157 2.178282 9.194580 1.109332 10.347195 2.181921 13.174995 14.552938 15.475887 16.589794 17.987973 13.986745 5.157943 5.463217 4.441667 4.785470 6.804921 7.039360 2.578361 3.133324 7.953341 7.734755 3.093621 2.533381 9.273620 9.456699 0.000000 11.994344 18.034330 16.751708 15.356904 12.899700 15.297675 5.280776 4.251930 6.689406 2.808604 7.823309 2.178395 9.203048 1.109341 10.353511 2.181836 13.188995 14.571891 15.493042 16.612834 18.010040 13.991184 5.454251 5.166030 4.785573 4.446524 7.038470 6.817748 3.129472 2.580789 7.753020 7.936417 2.533908 3.093656 9.453315 9.299489 1.774545 0.000000 2.465125 7.723258 6.436906 5.355488 2.755677 5.132433 5.326650 6.729311 4.287016 7.872745 2.850968 9.250042 2.207454 10.437175 1.101511 11.792837 2.974864 4.348753 5.183480 6.456153 7.680252 3.993251 5.511282 5.213412 7.074384 6.848710 4.813572 4.470724 7.997918 7.798614 2.626449 3.181524 9.339492 9.504669 3.113844 2.547510 10.528287 10.379373 0.000000 2.464030 7.935050 6.426038 5.351680 2.747802 5.125695 5.304246 6.712608 4.276855 7.846795 2.834164 9.228823 2.206696 10.408887 1.101598 11.768583 2.966250 4.338533 5.170446 6.452480 7.664319 3.988372 5.186275 5.481638 6.835720 7.065986 4.468866 4.809805 7.765840 7.968900 3.152346 2.609479 9.491491 9.319799 2.557975 3.113987 10.344190 10.498888 1.787218 0.000000 13.191670 19.623459 18.147307 16.523693 14.505450 16.946224 6.724883 5.318808 7.862414 4.284253 9.241477 2.843724 10.419147 2.198165 11.756602 1.106516 14.592558 15.912603 16.972343 17.833509 19.488867 15.698678 7.071806 6.847759 5.498608 5.202447 7.984540 7.785848 4.813768 4.473068 9.335241 9.493890 2.616911 3.165586 10.508232 10.362989 3.108317 2.548152 11.900514 12.013265 0.000000 13.177501 19.697335 18.128395 16.502710 14.499895 16.938354 6.724491 5.317960 7.859229 4.284650 9.239260 2.844061 10.412139 2.198226 11.751490 1.106522 14.580320 15.895649 16.957067 17.812450 19.468833 15.695118 6.844819 7.076421 5.200702 5.497270 7.778695 7.982363 4.473199 4.815375 9.503727 9.325338 3.165554 2.617537 10.346403 10.505714 2.548063 3.108296 12.031878 11.877913 1.785652 0.000000 14.043479 20.316530 18.909388 17.405245 15.130022 17.550288 7.361790 6.099571 8.670926 4.781271 9.941187 3.540435 11.241453 2.204814 12.489549 1.105673 15.339335 16.699229 17.682054 18.691592 20.203999 16.259979 7.461289 7.467985 6.266044 6.267539 8.786567 8.791933 4.937248 4.939259 10.026404 10.011561 3.819687 3.819973 11.324582 11.336699 2.530302 2.529939 12.633887 12.605618 1.787316 1.787306 0.000000 5.523735 4.093725 2.186020 2.159144 5.587902 4.561197 12.274072 13.453279 10.883454 14.828563 9.736012 16.028300 8.324383 17.391723 7.260628 18.599322 4.623822 3.233356 3.272905 1.088299 2.971873 5.506752 12.417939 12.442341 13.429474 13.458456 10.858242 10.886080 14.945082 14.971163 9.938812 9.921435 16.035693 16.008604 8.303186 8.323906 17.486828 17.511590 7.448238 7.448170 18.646652 18.623807 19.551382 0.000000 6.829097 2.116333 2.107062 4.257331 5.361805 3.177527 13.040978 14.426674 11.894034 15.601847 10.491846 16.975270 9.394139 18.168779 7.990073 19.527490 5.218813 4.089719 2.896300 3.229944 1.109187 4.487185 12.937770 13.098981 14.496953 14.645415 11.980978 12.155905 15.513590 15.652062 10.559489 10.366271 17.164172 17.035977 9.508137 9.721361 18.089132 18.209680 8.012899 7.765825 19.730035 19.618605 20.368449 3.571710 0.000000 7.127627 2.056340 2.112924 4.074062 6.087934 4.061200 13.652698 14.981492 12.409090 16.234687 11.072922 17.558322 9.848257 18.817072 8.524790 20.131179 5.675625 4.346738 3.396376 2.778207 1.100474 5.384480 13.688449 13.684118 15.070316 15.071562 12.519111 12.515033 16.262595 16.263521 11.105138 11.120049 17.637923 17.634787 9.994046 9.979275 18.837109 18.839936 8.490509 8.525370 20.239775 20.237630 21.014109 2.694836 1.812346 0.000000 4.851779 4.733648 4.532119 5.206388 2.095074 2.098378 9.060523 10.580391 8.283132 11.494960 6.739197 12.986869 6.224993 13.982521 4.711357 15.446293 3.331158 3.826332 3.258619 5.477142 5.066008 1.093206 8.880564 8.873030 10.903615 10.899567 8.692326 8.686667 11.353069 11.348432 6.484503 6.494110 13.250058 13.252807 6.757746 6.753844 13.862885 13.859995 4.312631 4.314132 15.702342 15.705289 16.167590 6.530140 5.102082 6.130020 0.000000 6.571901 1.000837 2.591671 4.660651 4.566444 2.190639 12.337410 13.785939 11.307342 14.870560 9.832510 16.298771 8.898155 17.418388 7.407053 18.825940 4.813844 4.015880 2.631462 3.949308 1.988482 3.432490 12.299408 12.199615 14.035132 13.951413 11.611579 11.507214 14.837815 14.758131 9.654777 9.785561 16.441154 16.510998 9.285157 9.150785 17.386859 17.320399 7.107551 7.289429 18.985750 19.047216 19.619834 4.594773 2.375007 2.883459 3.807618 0.000000 1.2954616 0.0443183 0.0430627 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= 241 241 241 242 243 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 88110 LenC2= 11702 LenP2D= 35747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.34D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 237 239 240 241 242 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1315.80918782625 -1315.87167939196 -0.062491565714 -1316.19779886123 -0.326119469263 -1316.22152940630 -0.023730545078 -1316.26609522264 -0.044565816339 -1316.27126537452 -0.005170151874 -1316.27169568162 -0.000430307107 -1316.27175496538 -0.000059283756 -1316.27175977300 -0.000004807618 -1316.27195217828 -0.000192405286 -1316.27195209753 0.000000080749 -1316.27195235186 -0.000000254322 -1316.27195252280 -0.000000170940 -1316.27195253142 -0.000000008623 -1316.27195253266 -0.000000001245 -1316.27195253279 -0.000000000130 -1316.27195253279 0.000000000006 -1316.27195253 17 1.311136300649e+03 -6.543219259668e+03 2.185338779173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16843681e-02 5.19598397e-01 1.15808423e-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 46 47 48 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003453690 -0.033526321 -0.002023048 0.017117355 -0.002357520 -0.023632564 -0.007385795 -0.005149220 0.007043522 -0.006543996 -0.006354016 -0.001639870 0.005756759 0.019905764 0.001417764 0.013212937 -0.004207542 0.000158196 -0.000013036 -0.006177173 -0.000359767 0.000168014 0.006297163 0.000368839 0.000417129 0.005343309 0.000316333 -0.000297537 -0.006271256 -0.000372010 0.001489184 -0.003897109 -0.000194770 -0.001105648 0.005938457 0.000319025 -0.006741944 -0.000390944 -0.000160161 -0.001124330 -0.000396389 -0.000055296 -0.007205974 0.019126382 0.000974580 -0.005781172 0.002272150 0.000003239 0.011913482 0.004233736 0.000373094 0.027821259 0.004771675 0.000292771 -0.016320105 -0.000990164 0.002087658 0.002967302 0.022532749 0.004292423 -0.002952471 -0.002979229 0.007922198 -0.008689317 -0.003208180 -0.000694352 -0.000031350 -0.000141841 0.001974661 0.000045687 0.000037792 -0.002001302 0.000003260 -0.000060577 0.002016846 0.000079873 0.000120704 -0.001989150 0.000030719 0.000122111 0.001886023 0.000099752 0.000285285 -0.001836875 -0.000060785 -0.000064834 0.002035524 0.000018293 0.000121409 -0.002052906 -0.000148430 -0.000129670 -0.001762757 -0.000216016 -0.000283667 0.001707616 0.000048571 0.000025886 -0.002208078 -0.000036542 -0.000182157 0.002224490 0.000792143 0.001687530 0.000037469 0.000773861 0.001638990 0.000195523 0.000873398 -0.000083271 0.001243526 0.000895421 0.000008809 -0.001207434 0.000497219 -0.003486860 0.000718254 0.000524285 -0.003383231 -0.001096790 0.000596638 -0.003440146 -0.005913839 0.000357144 -0.004108597 0.005495894 -0.006312116 0.003382960 0.000071620 0.001276295 -0.002834284 -0.000217338 -0.005259523 -0.006881062 0.004220419 -0.008169845 0.006577547 0.001219382 0.001260247 -0.006135758 -0.000339179 -0.001186604 0.002690607 -0.000859403 0.033526321 0.006436366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1316.28518980181 -1316.28521096217 -0.000021160361 -1316.28521024670 0.000000715465 -1316.28521120883 -0.000000962129 -1316.28521122563 -0.000000016797 -1316.28521123715 -0.000000011516 -1316.28521123757 -0.000000000420 -1316.28521123763 -0.000000000065 -1316.28521123763 0.000000000002 -1316.28521124 9 1.310687723587e+03 -6.524091956147e+03 2.175897346959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.101406 -18.775916 -14.080959 -14.029941 -14.017179 -14.016759 -10.010949 -9.992775 -9.991662 -9.987178 -9.980409 -9.957062 -9.927349 -9.903028 -9.895849 -9.890333 -9.887442 -9.885888 -9.885583 -9.884400 -9.883557 -9.877500 -7.702590 -5.725598 -5.719971 -5.712928 -0.982618 -0.947811 -0.915058 -0.851033 -0.821772 -0.750613 -0.733078 -0.722681 -0.707072 -0.686776 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.333343 -0.406962 -0.179149 -0.043498 0.003338 -0.028854 -0.393424 -0.391933 -0.388192 -0.382011 -0.382842 -0.360212 -0.360757 -0.359991 -0.696128 -0.709957 -0.354905 0.097447 0.131066 -0.183209 -0.327959 -0.376417 0.198561 0.198522 0.198005 0.197985 0.199064 0.199031 0.194945 0.194931 0.199582 0.199683 0.192117 0.192138 0.218752 0.218672 0.196633 0.196624 0.280614 0.280848 0.213200 0.213198 0.218100 0.274267 0.246442 0.232755 0.244541 0.361998 0.00000 -14.01676 -10.01095 -9.99278 -9.99166 -9.98718 -9.98041 -9.95706 -9.92735 -9.90303 -9.89585 -9.89033 -9.88744 -9.88589 -9.88558 -9.88440 -9.88356 -9.87750 -7.70259 -5.72560 -5.71997 -5.71293 -0.98262 -0.94781 -0.91506 -0.85103 -0.82177 -0.75061 -0.73308 -0.72268 -0.70707 -0.68678 -0.66904 -0.65424 -0.62543 -0.60618 -0.60558 -0.57534 -0.54769 -0.53277 -0.52256 -0.51854 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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-0.000000229 0.000000417 0.000016538 0.000000580 -0.000002977 0.000011569 -0.000006169 0.000001818 -0.000000610 -0.000001504 0.000001754 -0.000002348 -0.000001335 -0.000001009 -0.000001440 -0.000003061 0.000000134 0.000001852 0.000011619 -0.000000499 0.000001819 -0.000009325 0.000008405 -0.000000219 0.000013533 0.000005184 -0.000006735 0.000002607 0.000012370 -0.000045884 -0.000005843 0.000016092 296.2623999999998 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,22,20,21,18,19,17,6,5,4,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:48SONN2N2N2CCCCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s14;s1s5;s4s17;s3s6s18;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264719 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2623999999998 0 1 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,22,20,21,18,19,17,6,5,4,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:48SONN2N2N2CCCCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s14;s1s5;s4s17;s3s6s18;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5998.inp" -scrdir="/scratch/" chk=000264719-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 000264719 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000148 0.000041 0.086056 0.024617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007815e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.2216679661 280 644 280 87 87 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2623999999998 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5.162614 0.000000 10.533632 16.950333 15.453642 13.887986 11.777908 14.220249 3.965777 2.582706 5.163548 1.545437 6.509681 0.000000 2.803887 9.427003 7.749731 6.170512 4.454739 6.846562 3.960277 5.155928 2.575114 6.504728 1.548170 7.738594 0.000000 11.874587 18.113721 16.713075 15.240367 12.925304 15.346702 5.164980 3.966076 6.510678 2.582652 7.745259 1.545818 9.071062 0.000000 1.903098 7.979540 6.420886 5.112043 2.922661 5.334395 5.129038 6.477286 3.934478 7.711340 2.548772 9.043642 1.536675 10.293967 0.000000 13.109641 19.495099 18.026062 16.461722 14.315454 16.750650 6.507054 5.159637 7.740472 3.961538 9.071310 2.576936 10.315485 1.544132 11.611876 0.000000 1.801473 5.263956 3.570665 2.607241 1.368565 2.869661 7.978432 9.317287 6.755273 10.560484 5.398580 11.889361 4.224396 13.142932 2.850477 14.459791 0.000000 2.807721 4.251747 2.252560 1.408514 2.404629 2.499835 9.346029 10.646145 8.070058 11.927061 6.767858 13.225925 5.505124 14.508875 4.224164 15.801043 1.421749 0.000000 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11.604842 10.290226 7.772680 10.182625 1.110218 2.179970 2.180920 2.813350 2.809050 4.254804 4.254409 5.285965 5.248739 6.689040 8.054631 9.443633 10.344866 11.511568 12.858960 8.904063 1.776120 0.000000 7.996070 14.632925 12.964449 11.308803 9.482218 11.919038 2.180094 1.110278 2.806302 2.179920 4.249651 2.811481 5.266625 4.253142 6.654597 5.276716 9.441776 10.726292 11.831988 12.618135 14.329111 10.744651 2.537255 3.095479 0.000000 8.016805 14.532932 12.989098 11.336777 9.489864 11.929483 2.180313 1.110226 2.811960 2.180205 4.252892 2.811113 5.277830 4.254705 6.661928 5.277538 9.458935 10.749410 11.852418 12.645436 14.354830 10.749419 3.095511 2.533480 1.775804 0.000000 5.443069 12.165147 10.418029 8.738532 7.091892 9.501814 2.179741 2.810076 1.110025 4.250292 2.180343 5.280593 2.795914 6.687164 4.223320 7.817324 6.929018 8.178853 9.321886 10.046653 11.800401 8.401384 2.534187 3.095922 2.578037 3.138151 0.000000 5.464711 12.040844 10.442989 8.766629 7.098743 9.511873 2.180321 2.809311 1.109938 4.253889 2.180657 5.282631 2.806299 6.692430 4.228556 7.821154 6.946491 8.202702 9.342908 10.073556 11.826774 8.405248 3.095900 2.537179 3.127460 2.583417 1.776334 0.000000 9.444024 15.555640 14.156513 12.791377 10.326985 12.727867 2.811318 2.180239 4.250952 1.110354 5.279880 2.179872 6.681491 2.809435 7.787428 4.249263 10.605295 11.985577 12.901031 14.034219 15.411910 11.436978 2.579583 3.138726 2.535108 3.095817 4.439756 4.786895 0.000000 9.461574 15.461183 14.178864 12.816123 10.333536 12.737144 2.811118 2.180527 4.254751 1.110357 5.282211 2.179907 6.690307 2.811731 7.793450 4.250646 10.620337 12.006102 12.919456 14.058723 15.435515 11.440875 3.129618 2.585241 3.095840 2.536561 4.787093 4.450856 1.775926 0.000000 4.544975 10.317100 9.034675 7.799322 5.234380 7.647765 2.814860 4.254916 2.180666 5.288349 1.109665 6.694640 2.185367 7.832985 2.775485 9.208197 5.504178 6.895006 7.775179 8.982699 10.284773 6.405525 3.142730 2.587001 4.787357 4.444777 3.095676 2.531478 5.469941 5.172236 0.000000 4.532224 10.469745 9.016193 7.780805 5.231588 7.641719 2.804910 4.248815 2.180396 5.275212 1.109667 6.684734 2.184324 7.818066 2.777448 9.195948 5.492397 6.877777 7.759124 8.964909 10.263761 6.405376 2.576817 3.125528 4.443622 4.784823 2.538527 3.095688 5.156398 5.452711 1.777344 0.000000 10.585414 17.055085 15.549350 13.913169 11.963449 14.407130 4.255750 2.813974 5.285707 2.181175 6.692353 1.110330 7.823209 2.179835 9.179392 2.803111 12.003341 13.311952 14.390099 15.222694 16.901647 13.185782 4.787895 4.447638 3.138062 2.585540 5.465619 5.168945 3.096239 2.535481 6.818836 7.039965 0.000000 10.567144 17.138866 15.526700 13.887701 11.956023 14.397206 4.254302 2.811478 5.280208 2.181068 6.688537 1.110361 7.813187 2.179753 9.172143 2.803361 11.987827 13.291092 14.371471 15.197475 16.877972 13.180842 4.446916 4.789620 2.583187 3.133269 5.161211 5.458169 2.537148 3.096202 7.045742 6.811458 1.775805 0.000000 2.950022 9.768369 7.904553 6.187479 4.908740 7.209289 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1.787217 0.000000 13.191670 19.623460 18.147308 16.523693 14.505450 16.946224 6.724884 5.318808 7.862415 4.284253 9.241478 2.843724 10.419148 2.198166 11.756602 1.106516 14.592558 15.912604 16.972343 17.833509 19.488867 15.698679 7.071807 6.847759 5.498608 5.202447 7.984540 7.785848 4.813768 4.473068 9.335241 9.493891 2.616911 3.165587 10.508232 10.362989 3.108317 2.548152 11.900514 12.013265 0.000000 13.177501 19.697335 18.128396 16.502710 14.499894 16.938353 6.724491 5.317960 7.859229 4.284650 9.239260 2.844061 10.412138 2.198226 11.751489 1.106523 14.580319 15.895649 16.957067 17.812450 19.468833 15.695117 6.844819 7.076420 5.200701 5.497269 7.778695 7.982363 4.473199 4.815375 9.503727 9.325338 3.165553 2.617537 10.346402 10.505714 2.548062 3.108296 12.031877 11.877913 1.785652 0.000000 14.043479 20.316530 18.909388 17.405245 15.130022 17.550288 7.361790 6.099571 8.670926 4.781270 9.941188 3.540435 11.241453 2.204815 12.489550 1.105673 15.339335 16.699229 17.682054 18.691592 20.204000 16.259979 7.461290 7.467985 6.266044 6.267539 8.786567 8.791933 4.937248 4.939260 10.026404 10.011561 3.819686 3.819974 11.324582 11.336699 2.530302 2.529939 12.633887 12.605618 1.787316 1.787306 0.000000 5.523735 4.093725 2.186019 2.159145 5.587902 4.561197 12.274072 13.453279 10.883454 14.828563 9.736012 16.028300 8.324383 17.391723 7.260628 18.599323 4.623822 3.233356 3.272906 1.088299 2.971873 5.506752 12.417939 12.442341 13.429475 13.458456 10.858242 10.886080 14.945082 14.971163 9.938812 9.921435 16.035693 16.008603 8.303186 8.323906 17.486829 17.511590 7.448239 7.448170 18.646652 18.623807 19.551383 0.000000 6.829097 2.116333 2.107062 4.257331 5.361806 3.177527 13.040978 14.426674 11.894034 15.601847 10.491846 16.975270 9.394139 18.168779 7.990073 19.527491 5.218814 4.089719 2.896300 3.229944 1.109187 4.487185 12.937769 13.098981 14.496954 14.645415 11.980979 12.155904 15.513590 15.652062 10.559489 10.366271 17.164173 17.035977 9.508138 9.721361 18.089132 18.209681 8.012899 7.765825 19.730035 19.618605 20.368449 3.571710 0.000000 7.127627 2.056340 2.112924 4.074063 6.087935 4.061200 13.652698 14.981492 12.409089 16.234688 11.072922 17.558322 9.848257 18.817071 8.524790 20.131180 5.675625 4.346739 3.396377 2.778207 1.100474 5.384481 13.688449 13.684118 15.070317 15.071563 12.519112 12.515033 16.262595 16.263522 11.105138 11.120049 17.637924 17.634787 9.994047 9.979275 18.837110 18.839936 8.490509 8.525371 20.239775 20.237630 21.014109 2.694836 1.812346 0.000000 4.851778 4.733648 4.532120 5.206388 2.095075 2.098378 9.060522 10.580391 8.283131 11.494960 6.739197 12.986869 6.224993 13.982520 4.711358 15.446293 3.331158 3.826332 3.258619 5.477141 5.066009 1.093206 8.880564 8.873031 10.903615 10.899567 8.692326 8.686667 11.353069 11.348432 6.484503 6.494110 13.250058 13.252807 6.757746 6.753844 13.862885 13.859996 4.312631 4.314132 15.702342 15.705289 16.167591 6.530140 5.102082 6.130021 0.000000 6.571901 1.000837 2.591671 4.660651 4.566444 2.190639 12.337410 13.785938 11.307341 14.870560 9.832510 16.298771 8.898154 17.418387 7.407054 18.825940 4.813844 4.015880 2.631462 3.949308 1.988482 3.432490 12.299407 12.199615 14.035132 13.951413 11.611579 11.507213 14.837815 14.758131 9.654776 9.785561 16.441154 16.510997 9.285157 9.150785 17.386860 17.320398 7.107552 7.289429 18.985750 19.047216 19.619834 4.594773 2.375007 2.883460 3.807618 0.000000 C16H26N4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2623999999998 AuxInfo=1/0/N:16,14,12,10,8,7,9,11,13,15,22,20,21,18,19,17,6,5,4,3,2,1/CRV:11.3,12.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:48SONN2N2N2CCCCCCCCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s10;s11;s12;s1s13;s14;s1s5;s4s17;s3s6s18;s3s4;s2s3;s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s20;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2954616 0.0443183 0.0430627 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= 17766 NPrTT= 88110 LenC2= 11702 LenP2D= 35747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.34D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 239 239 240 241 242 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1315.84081142912 -1315.89082040491 -0.050008975794 -1316.21473210761 -0.323911702701 -1316.22086242094 -0.006130313323 -1316.27911681208 -0.058254391142 -1316.28437451632 -0.005257704239 -1316.28488986948 -0.000515353159 -1316.28496263004 -0.000072760562 -1316.28496774879 -0.000005118749 -1316.28517193114 -0.000204182348 -1316.28517167056 0.000000260575 -1316.28517206802 -0.000000397456 -1316.28517217789 -0.000000109875 -1316.28517218752 -0.000000009622 -1316.28517218886 -0.000000001342 -1316.28517218894 -0.000000000086 -1316.28517218893 0.000000000015 -1316.28517219 17 1.310687898996e+03 -6.524092210245e+03 2.175897471094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945628. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.68D+02 1.66D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.96D+02 4.31D+00. 144 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.30D+00 1.18D-01. 142 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 8.66D-04 2.67D-03. 80 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.36D-07 3.49D-05. 12 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.88D-11 5.19D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.10D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.942 -0.611 209.004 1.621 -2.138 136.650 524.868 -12.643 433.550 3.796 -7.040 235.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3426.300S 2018-02-26T15:22:30.000+01:00 -88.10141 -18.77591 -14.08096 -14.02994 -14.01718 -14.01676 -10.01094 -9.99278 -9.99166 -9.98718 -9.98041 -9.95706 -9.92735 -9.90303 -9.89585 -9.89033 -9.88744 -9.88589 -9.88558 -9.88440 -9.88355 -9.87750 -7.70259 -5.72560 -5.71997 -5.71293 -0.98262 -0.94781 -0.91506 -0.85103 -0.82177 -0.75061 -0.73308 -0.72268 -0.70707 -0.68678 -0.66903 -0.65424 -0.62543 -0.60618 -0.60558 -0.57534 -0.54769 -0.53277 -0.52256 -0.51854 -0.51071 -0.50741 -0.48967 -0.47942 -0.45805 -0.43532 -0.43187 -0.42416 -0.42061 -0.41528 -0.40136 -0.39523 -0.39340 -0.37740 -0.37652 -0.37507 -0.36439 -0.35201 -0.34632 -0.34540 -0.32982 -0.32495 -0.31858 -0.30979 -0.30653 -0.29846 -0.29563 -0.28898 -0.28448 -0.28249 -0.27865 -0.27623 -0.27430 -0.27027 -0.25673 -0.25582 -0.25194 -0.25010 -0.23845 -0.21793 -0.20650 -0.08932 -0.05848 -0.02591 -0.00327 0.02829 0.04743 0.07739 0.08020 0.08260 0.08553 0.08914 0.09086 0.09574 0.09822 0.10615 0.11031 0.11721 0.12659 0.13192 0.13400 0.13552 0.13930 0.15054 0.15337 0.15813 0.15961 0.16331 0.16918 0.17305 0.17539 0.18002 0.18039 0.18526 0.18943 0.19329 0.19460 0.19785 0.19851 0.20185 0.21033 0.21499 0.21739 0.22546 0.23048 0.23358 0.23584 0.24039 0.24498 0.24940 0.25155 0.25727 0.26207 0.26661 0.27126 0.27858 0.28061 0.28516 0.28891 0.29716 0.30132 0.30297 0.30798 0.30863 0.31347 0.31556 0.32117 0.32461 0.33294 0.33982 0.34317 0.35129 0.35503 0.36359 0.37204 0.37791 0.37924 0.38121 0.39129 0.39527 0.41279 0.42109 0.42664 0.43617 0.43772 0.45502 0.46272 0.47743 0.48131 0.48504 0.48955 0.49552 0.50117 0.51162 0.52388 0.53553 0.54656 0.54836 0.55830 0.56301 0.56866 0.57791 0.58514 0.60325 0.61490 0.61527 0.63751 0.65187 0.66359 0.67011 0.69763 0.71694 0.74817 0.75190 0.78238 0.79553 0.80782 0.82482 0.83690 0.84085 0.85565 0.86291 0.87530 0.88083 0.90734 0.91869 0.94413 0.94794 0.96127 0.97059 0.97160 0.98454 0.99366 0.99885 1.01779 1.01994 1.02463 1.03226 1.04471 1.06939 1.08053 1.08581 1.09695 1.09957 1.11880 1.12369 1.12675 1.13783 1.14864 1.15268 1.16991 1.17205 1.17351 1.17776 1.18835 1.20179 1.20562 1.22637 1.28804 1.29142 1.36669 1.37554 1.41831 1.42693 1.46202 1.47905 1.55173 1.61704 5.11962 5.14541 5.30203 7.46614 22.34092 22.43342 22.46267 22.47973 22.48522 22.53478 22.57032 22.57968 22.59858 22.62446 22.64693 22.66491 22.67804 22.68739 22.69264 22.71006 31.45617 31.50002 31.51785 31.53870 41.47138 191.72751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.280033 -0.427286 -0.169733 -0.052480 0.000893 -0.094951 -0.383559 -0.381337 -0.380137 -0.372776 -0.373995 -0.353383 -0.351773 -0.356580 -0.669544 -0.696405 -0.337390 0.125367 0.186842 -0.223114 -0.292699 -0.373773 0.193269 0.193824 0.192408 0.192915 0.194472 0.195366 0.189535 0.189838 0.197018 0.196277 0.188092 0.187859 0.213208 0.214399 0.194782 0.194859 0.281502 0.280708 0.209817 0.209748 0.215217 0.273500 0.231491 0.231566 0.250740 0.385369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O N N N N C C C C C C C C C C C C C C C C 0.280033 -0.041917 -0.169733 -0.052480 0.000893 -0.094951 0.003534 0.003986 0.009701 0.006597 0.019300 0.022569 0.075834 0.033060 -0.107334 -0.061623 -0.337390 0.125367 0.186842 0.050387 0.170358 -0.123033 0.00000 1.74074713e-01 2.07629306e-01 -5.91355364e-01 3.59941774e+02 -6.11322738e-01 2.09004433e+02 1.62105437e+00 -2.13798389e+00 1.36649976e+02 -7.9698 -2.0939 -0.0007 0.0011 0.0014 3.5266 7.8584 16.2439 26.1996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1340 16.1702 26.0249 31.4824 51.4498 55.5566 62.3749 68.7386 84.9045 95.6021 112.4866 114.8595 115.5784 126.8871 148.3422 150.3725 153.3321 178.2256 207.9371 226.4635 238.5300 253.4908 275.8220 284.7509 349.1284 384.1490 418.2771 434.5181 466.6059 487.5605 501.8010 535.2757 565.6156 609.4042 629.6259 641.7496 667.6907 693.8359 721.0809 724.8800 733.3761 736.2295 749.3636 784.0975 790.6472 822.0293 832.5213 835.4224 887.7306 897.9631 907.9713 923.1113 961.0002 984.5066 987.9753 996.5581 1016.2494 1016.3691 1024.8678 1053.1075 1061.3618 1072.8455 1075.6794 1080.0449 1081.8970 1091.6451 1121.6529 1125.5083 1166.5385 1182.1406 1187.7745 1205.7189 1206.2740 1233.3668 1236.1486 1237.8527 1260.9561 1264.6559 1279.7531 1284.6922 1287.0421 1289.5556 1291.3247 1298.1570 1298.6144 1299.2417 1319.8865 1322.1351 1343.4150 1346.9149 1353.0164 1356.3484 1357.0178 1371.8315 1387.5387 1391.1326 1402.5326 1439.7731 1442.1859 1461.0377 1461.1383 1464.7588 1466.1780 1470.5962 1475.3764 1475.9546 1476.2871 1481.5743 1486.5130 1489.0159 1526.5007 1542.8485 2949.4150 2949.9709 2952.4487 2955.2565 2959.4868 2964.8313 2968.0891 2971.1195 2979.0536 2980.1192 2982.8404 2988.0941 2995.5209 3004.8053 3016.4727 3028.1042 3038.4058 3040.3227 3047.4479 3067.6491 3070.0158 3104.8328 3117.4739 3173.7723 3232.7201 3402.1722 4.3299 4.4034 3.8854 2.0120 4.4217 4.2295 2.4429 2.5649 3.4042 2.3470 2.5419 4.5390 4.3590 1.9415 3.3271 3.5283 2.0267 3.9251 3.9088 1.1299 4.8546 4.1348 4.2562 5.2025 3.8453 4.2571 5.4721 6.8523 3.6269 3.0985 5.0081 4.3865 6.9103 1.4717 4.7943 3.3814 7.7861 6.3104 1.0601 1.0712 1.0851 6.4441 1.1218 1.1799 5.2437 10.7417 1.6191 1.2204 1.8990 1.2329 7.9694 1.4332 1.2026 5.1556 3.0666 4.1738 1.1369 2.0927 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