Gaussian 09 GINC-KIMIK2026 CBGUSER 000299055 EM64L-G09RevD.01 20-Apr-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 278.26369999999986 0 1 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15088.inp" -scrdir="/scratch/" chk=000299055.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 000299055 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 21 21 21 8 19 19 19 20 21 6 11 12 13 7 14 15 16 8 9 8 10 17 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 18 42 43 44 45 46 47 48 49 50 1.7577 1.8122 1.2114 1.3791 1.477 1.4812 1.5435 1.5392 1.5418 1.5505 1.5435 1.5505 1.5392 1.5418 1.4126 1.4028 1.4126 1.4029 1.3984 1.0892 1.3983 1.0892 1.0936 1.0998 1.0954 1.0946 1.0948 1.0949 1.0953 1.0947 1.0955 1.0953 1.0955 1.0947 1.0998 1.0954 1.0937 1.0949 1.0949 1.0946 1.4955 1.0978 1.1008 1.0979 1.1019 1.1062 1.1062 1.1087 1.1019 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 8 19 19 20 6 6 6 11 11 12 7 7 7 14 14 15 4 4 8 5 5 8 1 1 6 6 6 17 7 7 17 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 9 9 10 17 17 17 42 42 43 1 1 2 3 3 3 45 45 46 3 3 3 48 48 49 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 21 11 12 13 12 13 13 14 15 16 15 16 16 8 9 9 8 10 10 6 7 7 17 22 22 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 10 18 18 42 43 44 43 44 44 2 3 3 45 46 47 46 47 47 48 49 50 49 50 50 105.7641 123.0905 119.5694 117.3401 111.4289 108.4306 111.6884 111.8672 106.438 106.9205 111.6894 111.4306 108.4293 106.4364 106.921 111.8669 124.6557 117.8761 117.4318 124.6576 117.873 117.4328 118.5983 118.6015 122.6362 121.4369 120.7472 117.8159 121.436 120.7398 117.8242 112.586 111.6039 111.8505 108.231 105.7212 106.474 112.7097 110.9105 111.2091 106.7257 107.2771 107.7504 110.6282 112.1691 111.3842 106.8402 107.2117 108.3728 110.6283 111.3835 112.1701 107.2118 106.8403 108.3722 111.6033 111.8493 112.5849 106.4759 108.2328 105.7206 110.9096 111.2088 112.711 107.7512 106.7269 107.2751 119.6216 120.1666 120.2106 112.4597 110.3367 112.4048 107.1393 107.055 107.1471 123.3805 112.0597 124.5598 110.9277 111.1109 111.1098 107.5171 107.5199 108.5027 110.1316 110.7855 110.7845 107.8942 107.8929 109.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 22 22 7 7 23 23 9 9 9 10 10 10 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 17 17 8 8 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 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 7 7 7 7 7 7 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 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 6 7 2 3 1 2 1 2 45 46 47 45 46 47 48 49 50 48 49 50 8 9 8 9 8 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 10 8 10 8 10 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 7 1 7 17 22 17 22 1 6 1 6 17 23 17 23 10 18 10 18 9 18 9 18 42 43 44 42 43 44 92.2668 -92.2633 0.0017 179.9995 0.0064 -179.9958 -179.9971 0.0006 179.9904 60.4473 -60.4637 -0.0061 -119.5492 119.5398 -0.0079 -119.2944 119.2765 179.9888 60.7023 -60.7269 -54.7953 127.4622 68.7462 -108.9962 -173.693 8.5646 95.8069 -26.1423 -145.3128 -25.7591 -147.7082 93.1213 -142.2068 95.844 -23.3265 -66.5873 173.8173 53.9268 56.6905 -62.9049 177.2046 172.8458 53.2504 -66.6401 -178.9997 -59.8138 61.8597 59.1786 178.3645 -59.962 -60.5343 58.6516 -179.6749 173.6845 -8.5769 54.7871 -127.4743 -68.7543 108.9843 178.9963 -61.8634 59.8095 -59.1805 59.9598 -178.3673 60.5315 179.6719 -58.6553 26.1485 145.3202 -95.8017 -95.839 23.3327 142.2108 147.7138 -93.1144 25.7636 -173.8574 -53.9667 66.5453 -53.2896 66.601 -172.8869 62.8638 -177.2456 -56.7335 -2.3288 -177.6054 175.4228 0.1462 178.2278 -1.7205 0.32 -179.6283 2.3259 177.6023 -175.4218 -0.1454 -178.2259 1.7219 -0.3216 179.6261 -0.7765 178.8321 179.1732 -1.2182 0.7773 -178.8311 -179.1719 1.2197 151.5395 -88.9027 30.6288 -28.8542 90.7036 -149.7649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 300 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 50 50 50 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= 87263 LenC2= 16140 LenP2D= 49814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.19D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00212 0.00229 0.00232 0.00239 0.00360 0.00617 0.00674 0.00752 0.00776 0.00875 0.01014 0.01227 0.01491 0.01552 0.01604 0.01964 0.02001 0.02075 0.02151 0.02241 0.02797 0.04662 0.04805 0.05126 0.05153 0.05229 0.05275 0.05300 0.05328 0.05376 0.05476 0.05527 0.05594 0.05642 0.05667 0.05697 0.05705 0.05800 0.05982 0.06399 0.06816 0.07089 0.07125 0.07235 0.07271 0.07433 0.07523 0.07661 0.13571 0.14595 0.14956 0.15519 0.15810 0.15872 0.15962 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16022 0.16043 0.16056 0.16070 0.16079 0.16111 0.16271 0.16478 0.18926 0.19526 0.20422 0.23311 0.23510 0.23625 0.24856 0.24972 0.25004 0.25051 0.25104 0.25680 0.26320 0.26641 0.27637 0.27655 0.28232 0.28477 0.28604 0.28776 0.28848 0.31677 0.32738 0.32959 0.33005 0.33007 0.33465 0.33468 0.33469 0.33594 0.33673 0.33730 0.33916 0.33927 0.34079 0.34160 0.34188 0.34191 0.34194 0.34203 0.34238 0.34253 0.34260 0.34262 0.34280 0.34291 0.34301 0.34464 0.34508 0.34612 0.34695 0.34913 0.34944 0.35287 0.40068 0.40892 0.43451 0.45021 0.45771 0.46824 0.49682 0.68958 0.78637 0.89532 RFO step: Lambda=-3.47407473D-07. 1 2 3 0.00108723 0.00000105 0.00000000 0.00000033 0.00000010 0.00000010 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 R50 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 A90 A91 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 3.51557 3.60870 2.37059 2.61227 2.78757 2.79100 2.96155 2.94952 2.95015 2.94585 2.96193 2.94619 2.95014 2.94989 2.71812 2.68091 2.71773 2.68111 2.66158 2.06328 2.66140 2.06316 2.07820 2.08687 2.09155 2.08100 2.09193 2.09006 2.08838 2.08894 2.08948 2.08842 2.08954 2.08894 2.08685 2.09153 2.07848 2.09191 2.09003 2.08109 2.86963 2.08707 2.09331 2.08727 2.08198 2.08954 2.08962 2.07914 2.09062 2.09061 1.72992 2.14786 2.07195 2.06338 1.95764 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-0.00092 -0.00089 -0.00094 -0.00073 -0.00070 -0.00075 -0.00058 -0.00055 -0.00060 -0.00012 0.00022 -0.00044 -0.00009 -0.00017 -0.00011 0.00011 0.00016 -0.00008 -0.00042 0.00035 0.00000 0.00048 0.00037 0.00008 -0.00003 -0.00003 0.00007 -0.00009 0.00001 -0.00007 -0.00017 0.00004 -0.00006 0.00031 0.00032 0.00032 0.00041 0.00043 0.00042 3.51557 3.60883 2.37059 2.61224 2.78757 2.79101 2.96155 2.94955 2.95016 2.94587 2.96191 2.94626 2.95015 2.94988 2.71818 2.68089 2.71767 2.68111 2.66158 2.06330 2.66138 2.06314 2.07817 2.08688 2.09156 2.08099 2.09193 2.09007 2.08837 2.08895 2.08949 2.08840 2.08954 2.08895 2.08685 2.09153 2.07851 2.09190 2.09003 2.08111 2.86965 2.08707 2.09331 2.08727 2.08198 2.08954 2.08962 2.07914 2.09062 2.09060 1.72986 2.14783 2.07197 2.06339 1.95776 1.92496 1.95181 1.93052 1.84736 1.84712 1.95172 1.95888 1.92371 1.84705 1.84796 1.93022 2.19326 2.05160 2.03770 2.19373 2.05155 2.03723 2.07479 2.07472 2.13363 2.14450 2.08431 2.05436 2.14502 2.08427 2.05387 1.95636 1.93487 1.90740 1.88711 1.88341 1.89296 1.95828 1.91183 1.92877 1.88485 1.89161 1.88661 1.89084 1.96000 1.96043 1.87542 1.87335 1.89988 1.89057 1.95984 1.96085 1.87380 1.87499 1.89985 1.93520 1.90766 1.95632 1.89280 1.88721 1.88288 1.91199 1.92888 1.95766 1.88657 1.88538 1.89148 2.06381 2.10944 2.10993 1.94843 1.93458 1.94839 1.87141 1.88650 1.87092 2.13834 1.95614 2.18871 1.89514 1.94685 1.94704 1.89132 1.89137 1.89061 1.89234 1.93049 1.93031 1.90402 1.90409 1.90224 1.57011 -1.56174 0.00145 -3.14027 0.00071 -3.14102 -3.14063 0.00082 3.13963 1.05660 -1.06036 -0.00222 -2.08525 2.08098 0.00125 -2.08577 2.08825 -3.14010 1.05607 -1.05310 -1.14847 2.03273 1.01183 -2.09016 3.06226 -0.03972 1.27107 -0.83948 -2.92501 -0.88613 -2.99667 1.20098 -2.87908 1.29356 -0.79198 -1.07500 3.11508 1.03833 1.10098 -0.99212 -3.06887 3.09409 1.00099 -1.07576 -3.08601 -1.01746 1.13092 1.06034 3.12889 -1.00591 -0.98939 1.07916 -3.05564 -3.06515 0.03518 1.14528 -2.03757 -1.01452 2.08581 3.08624 -1.13067 1.01788 -1.05898 1.00729 -3.12734 0.99066 3.05694 -1.07769 0.82291 2.90863 -1.28797 -1.31048 0.77524 2.86182 2.97907 -1.21840 0.86819 -3.11427 -1.03740 1.07543 -1.00048 1.07639 -3.09396 0.99259 3.06946 -1.10090 0.13511 -3.01657 -3.04581 0.08569 3.09314 -0.05485 -0.01242 3.12278 -0.13812 3.01356 3.04444 -0.08707 -3.08874 0.05908 0.01534 -3.12003 -0.05497 3.08705 3.09291 -0.04826 0.05344 -3.08858 -3.09427 0.04689 2.64559 -1.55256 0.53184 -0.49557 1.58947 -2.60931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000031 0.005866 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.432711e-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 R50 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 21 21 21 8 19 19 19 20 21 6 11 12 13 7 14 15 16 8 9 8 10 17 22 17 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 18 42 43 44 45 46 47 48 49 50 1.8604 1.9096 1.2545 1.3824 1.4751 1.4769 1.5672 1.5608 1.5612 1.5589 1.5674 1.5591 1.5611 1.561 1.4384 1.4187 1.4382 1.4188 1.4084 1.0918 1.4084 1.0918 1.0997 1.1043 1.1068 1.1012 1.107 1.106 1.1051 1.1054 1.1057 1.1051 1.1057 1.1054 1.1043 1.1068 1.0999 1.107 1.106 1.1013 1.5185 1.1044 1.1077 1.1045 1.1017 1.1057 1.1058 1.1002 1.1063 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A90 A91 8 19 19 20 6 6 6 11 11 12 7 7 7 14 14 15 4 4 8 5 5 8 1 1 6 6 6 17 7 7 17 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 9 9 10 17 17 17 42 42 43 1 1 2 3 3 3 45 45 46 3 3 3 48 48 49 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 21 11 12 13 12 13 13 14 15 16 15 16 16 8 9 9 8 10 10 6 7 7 17 22 22 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 10 18 18 42 43 44 43 44 44 2 3 3 45 46 47 46 47 47 48 49 50 49 50 50 99.1169 123.0631 118.7141 118.2228 112.1645 110.2857 111.8466 110.6045 105.85 105.8318 111.8162 112.2407 110.2301 105.8216 105.8717 110.6019 125.6474 117.5636 116.7533 125.7055 117.5344 116.7215 118.8591 118.8891 122.2491 122.8683 119.4252 117.7056 122.9023 119.4178 117.679 112.0897 110.8601 109.287 108.1234 107.9125 108.4573 112.1997 109.5418 110.511 107.9933 108.3806 108.0947 108.3371 112.2991 112.3257 107.4543 107.3329 108.8558 108.3225 112.2915 112.3451 107.3596 107.4334 108.8524 110.8782 109.3011 112.0904 108.4449 108.131 107.8825 109.5486 110.5167 112.1714 108.0914 108.0208 108.3733 118.2482 120.862 120.8898 111.6376 110.8419 111.636 107.2233 108.0878 107.1957 122.5208 112.0752 125.4041 108.5831 111.5463 111.5576 108.3651 108.367 108.3237 108.4241 110.6082 110.5998 109.0916 109.0953 108.9907 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 22 22 7 7 23 23 9 9 9 10 10 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 17 8 8 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 6 6 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 7 7 7 7 7 7 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 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 6 7 2 3 1 2 1 2 45 46 47 45 46 47 48 49 50 48 49 50 8 9 8 9 8 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 10 8 10 8 10 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 1 7 1 7 17 22 17 22 1 6 1 6 17 23 17 23 10 18 10 18 9 18 9 18 42 43 44 42 43 90.0214 -89.4014 0.0438 -179.9835 0.0517 -179.9765 -179.9296 0.0421 179.8913 60.5425 -60.7508 -0.1273 -119.4761 119.2307 0.0682 -119.5084 119.6443 -179.914 60.5093 -60.338 -65.799 116.4527 57.9599 -119.7884 175.4469 -2.3014 72.8462 -48.0785 -167.5705 -50.7342 -171.6589 68.8491 -164.9215 74.1538 -45.3382 -61.5908 178.4835 59.4931 63.0667 -56.859 -175.8494 177.2654 57.3397 -61.6507 -176.8492 -58.3298 64.7654 60.7155 179.2349 -57.6699 -56.7206 61.7989 -175.106 -175.6182 2.0422 65.6329 -116.7067 -58.1362 119.5242 176.832 -64.7794 58.3201 -60.6756 57.713 -179.1874 56.7629 175.1514 -61.749 47.1279 166.6248 -73.8196 -75.0934 44.4035 163.9591 170.6892 -69.8139 49.7417 -178.382 -59.3878 61.6714 -57.2815 61.7127 -177.2281 56.9043 175.8984 -63.0423 7.7482 -172.8494 -174.4872 4.9152 177.2334 -3.1361 -0.7176 178.913 -7.9091 172.6886 174.4135 -4.9888 -176.9992 3.3639 0.874 -178.763 -3.1478 176.871 177.2156 -2.7656 3.0658 -176.953 -177.2912 2.69 151.5633 -88.9736 30.4538 -28.4174 91.0458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 278.26369999999986 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.677123 0.000000 2.657659 2.294505 0.000000 3.144102 4.035439 4.861068 0.000000 3.144162 4.035372 4.861120 5.236185 0.000000 2.731667 3.664598 4.876506 1.543479 3.919236 0.000000 2.731655 3.664507 4.876478 3.919208 1.543482 2.478516 0.000000 1.757696 3.033402 4.086839 2.618684 2.618649 1.412620 1.412550 0.000000 4.021643 4.671598 6.170677 2.524835 4.362609 1.402775 2.821209 2.406051 0.000000 4.021710 4.671600 6.170735 4.362637 2.524866 2.821237 1.402859 2.406075 2.417334 0.000000 3.104950 3.195555 3.910752 1.539196 5.604453 2.547032 4.498152 3.153783 3.657699 5.175516 0.000000 3.273100 4.969291 5.175028 1.541794 5.619202 2.502835 4.481624 3.207836 3.475175 5.055375 2.552258 0.000000 4.681276 5.212856 6.253794 1.550454 6.476727 2.560276 5.027218 3.908788 2.786758 5.101179 2.474603 2.484454 0.000000 4.681316 5.212633 6.253758 6.476710 1.550451 5.027223 2.560291 3.908736 5.101155 2.786770 6.928774 6.948762 7.552059 0.000000 3.104889 3.195502 3.910695 5.604448 1.539203 4.498225 2.547065 3.153753 5.175570 3.657851 5.546161 6.118827 6.928865 2.474580 0.000000 3.273353 4.969409 5.175337 5.619268 1.541786 4.481666 2.502811 3.207862 5.055287 3.475082 6.119020 5.576328 6.948758 2.484452 2.552254 0.000000 4.538790 5.103735 6.728737 3.831874 3.831804 2.443239 2.443211 2.783564 1.398374 1.398271 4.846867 4.661153 4.176233 4.176141 4.846930 4.660975 0.000000 6.034216 6.432841 8.182303 5.028459 5.028998 3.808113 3.808481 4.278949 2.508734 2.509198 6.092254 5.859223 4.999173 4.999962 6.092875 5.859557 1.495496 0.000000 1.812169 1.211375 1.379112 3.881260 3.881287 3.648778 3.648736 2.846783 4.872919 4.872966 3.113134 4.454316 5.268795 5.268721 3.113103 4.454557 5.385810 6.823707 0.000000 2.899981 3.639718 1.476977 5.302744 5.302968 5.438455 5.438511 4.619916 6.802336 6.802460 4.555320 5.178679 6.763675 6.763882 4.555400 5.179197 7.395454 8.887442 2.511488 0.000000 4.073780 2.812297 1.481220 5.944855 5.944834 6.024569 6.024505 5.319044 7.245500 7.245526 4.756365 6.424574 7.194076 7.193919 4.756253 6.424808 7.786485 9.179636 2.472262 2.526855 0.000000 4.900619 5.438257 6.945760 2.715489 5.450175 2.171704 3.909785 3.407280 1.089167 3.390480 3.911134 3.672395 2.335527 6.136907 6.241038 6.104636 2.136154 2.678592 5.685098 7.576754 7.966597 0.000000 4.900605 5.438178 6.945730 5.450212 2.715376 3.909818 2.171702 3.407243 3.390558 1.089168 6.240969 6.104719 6.136980 2.335409 3.911174 3.672108 2.136154 2.679552 5.685063 7.576815 7.966523 4.264752 0.000000 2.696365 3.128177 3.162648 2.204136 5.598684 3.121499 4.720266 3.349712 4.412734 5.630326 1.093643 2.623548 3.369650 7.039582 5.408375 5.923871 5.516447 6.863849 2.677151 3.598444 4.098047 4.796865 6.677013 0.000000 3.125762 2.379904 3.657546 2.196673 5.218528 2.600475 4.167577 2.997915 3.593688 4.822812 1.099844 3.450958 3.040545 6.446853 4.994417 5.981100 4.596903 5.827837 2.679867 4.619791 4.332635 3.965742 5.829011 1.777168 0.000000 4.169072 3.996406 4.641691 2.196407 6.681624 3.435794 5.536505 4.213404 4.345694 6.104796 1.095442 3.097706 2.481875 7.974352 6.586140 7.211353 5.616383 6.729108 4.013427 5.274622 5.275752 4.354199 7.168760 1.745071 1.758686 0.000000 2.581468 4.662998 4.476762 2.208719 5.174248 2.828936 4.285596 3.029916 4.011283 5.118449 2.813477 1.094625 3.468071 6.603488 5.577183 4.951330 5.021810 6.348494 3.919165 4.272689 5.819124 4.442936 6.129582 2.480910 3.624158 3.533537 0.000000 4.117928 5.627948 5.640871 2.186496 6.673820 3.467994 5.553973 4.242441 4.364464 6.115885 2.834585 1.094847 2.667102 8.028569 7.081431 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3.124293 4.771280 4.649978 3.778453 4.883510 5.559510 6.452353 7.082859 6.866079 7.666116 7.817398 7.962175 5.713883 6.037039 4.306133 6.118917 6.343426 4.645549 9.496292 9.189139 9.330292 1.790008 0.000000 2.850926 4.053446 2.144160 5.817926 4.929116 5.662270 5.248155 4.633314 6.960724 6.641611 5.352602 5.618785 7.358339 6.365532 4.216666 4.671561 7.399858 8.890605 2.860386 1.105779 3.273223 7.815828 7.307850 4.307295 5.741002 6.028656 4.633344 6.107234 6.332455 7.664277 7.958814 7.823253 6.458037 6.867294 7.089636 4.755649 4.665541 3.122532 4.895228 5.569613 3.789077 9.327675 9.197839 9.502104 1.790065 1.792818 0.000000 4.385943 2.334717 2.102138 5.979587 5.960082 5.761087 5.749685 5.190491 6.669838 6.659164 4.887980 6.762693 7.161120 7.133854 4.861606 6.751267 7.072176 8.261914 2.494497 3.442984 1.100233 7.319206 7.301361 4.218938 4.456755 5.554893 6.305812 7.204397 7.670522 7.555553 8.043531 7.030734 7.525820 6.996975 8.020282 4.408946 5.526176 4.212809 7.190233 7.660650 6.301359 8.920366 8.062636 8.942926 3.609524 4.105248 4.103702 0.000000 4.761504 3.587618 2.134354 6.319050 7.026895 6.484152 6.817469 5.998430 7.601193 7.875166 5.050177 6.812111 7.520076 8.365181 6.015553 7.498393 8.229698 9.521297 3.190936 2.830223 1.106307 8.179897 8.626079 4.198540 4.905814 5.449243 6.266445 7.023598 7.825755 7.675355 8.471193 7.544925 8.703481 8.402975 9.204099 5.814699 6.653387 5.138845 7.922394 8.392561 6.820298 10.231895 9.431034 10.091663 2.573310 3.328249 3.780942 1.797406 0.000000 4.760999 3.589334 2.134243 7.039153 6.305682 6.825912 6.477100 5.998974 7.884089 7.595393 6.034776 7.500658 8.383223 7.501293 5.031356 6.804243 8.231737 9.523952 3.191651 2.828852 1.106301 8.640048 8.168985 5.142951 5.856989 6.668915 6.816475 7.925527 8.392972 8.722246 9.217998 8.428370 7.654153 7.521866 8.455403 4.871065 5.432256 4.190880 7.013840 7.819097 6.263374 10.073801 9.438990 10.250406 2.572623 3.780747 3.324732 1.797441 1.801214 0.000000 0.3201629 0.2554205 0.1776644 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= 268 268 268 268 268 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 87263 LenC2= 16067 LenP2D= 49355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.51D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1229.52678825576 -1229.42403564782 0.102752607945 -1229.88192238746 -0.457886739645 -1229.71475968199 0.167162705470 -1230.05581353684 -0.341053854846 -1230.11003488833 -0.054221351495 -1230.11201056414 -0.001975675804 -1230.11281620974 -0.000805645605 -1230.11286118385 -0.000044974105 -1230.11287090750 -0.000009723652 -1230.11248750358 0.000383403921 -1230.11248871931 -0.000001215738 -1230.11248850317 0.000000216148 -1230.11248889196 -0.000000388789 -1230.11248892922 -0.000000037266 -1230.11248893183 -0.000000002607 -1230.11248893198 -0.000000000147 -1230.11248893208 -0.000000000106 -1230.11248893206 0.000000000024 -1230.11248893 19 1.225809010930e+03 -6.930061090309e+03 2.449622804278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27690785e-01 -1.06350414e-02 4.45195216e-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 49 50 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026902224 -0.000915692 0.040444591 0.026855397 0.001333814 -0.067920916 -0.017569002 -0.000103628 0.001060117 0.003724675 0.004520658 0.001036592 0.003741010 -0.004505739 0.000844573 0.005954473 0.011304720 -0.002069070 0.006032606 -0.011223379 -0.002426784 0.011255162 0.000174993 -0.008222539 0.004346170 0.000645651 -0.001342735 0.004395540 -0.000492771 -0.001361817 -0.008763922 0.002814362 -0.007885353 -0.003416373 0.001050750 0.006561967 0.001642964 -0.002004860 0.000288743 0.001631543 0.002004398 0.000356886 -0.008750087 -0.002622977 -0.007999292 -0.003379130 -0.001293724 0.006504000 0.005415528 -0.000063539 0.001075341 0.009975140 0.000107174 -0.003266883 -0.030560553 -0.000809912 0.038148666 0.001769134 -0.000043741 0.002285163 0.006757701 0.000117917 -0.005089249 0.000073521 0.000928262 -0.000463866 0.000149959 -0.000882580 -0.000518289 -0.004090633 -0.002856523 0.002538355 -0.000376749 -0.001172049 -0.001151238 0.002174921 0.008129223 -0.000510771 -0.003124417 -0.004525673 -0.000161969 -0.001972941 0.008137344 0.000029247 0.006894534 -0.000127029 0.003088845 -0.005417117 0.003594193 0.002187549 0.005741128 0.001064328 0.004065314 0.001820453 -0.000335885 -0.006746386 -0.005366127 -0.003731886 0.002047087 0.001823384 0.000600064 -0.006728688 0.005748167 -0.001121901 0.004039218 -0.000412326 0.001185603 -0.001120081 0.002275775 -0.008082302 -0.000807678 -0.004111369 0.002767763 0.002669847 -0.001875227 -0.008155604 -0.000235679 0.006885798 0.000098841 0.003088522 -0.003131476 0.004444021 0.000028151 0.001192585 -0.004333785 0.000946565 0.001881880 0.000190558 -0.004618556 0.001234392 0.004289197 0.001178872 0.000070833 0.000071303 -0.004303926 0.000447214 -0.000602337 0.000775338 0.000419278 0.000599188 0.000802050 0.000801305 -0.000100193 0.006184712 -0.001971240 0.002038031 0.001374258 -0.001941255 -0.002104650 0.001301196 0.067920916 0.009181970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1230.13249760014 -1230.13253997234 -0.000042372203 -1230.13253958269 0.000000389648 -1230.13282380739 -0.000284224693 -1230.13282394234 -0.000000134959 -1230.13282412848 -0.000000186134 -1230.13282457841 -0.000000449936 -1230.13282465436 -0.000000075949 -1230.13282465516 -0.000000000794 -1230.13282465523 -0.000000000074 -1230.13282465528 -0.000000000052 -1230.13282465525 0.000000000035 -1230.13282466 12 1.224583331765e+03 -6.853451823751e+03 2.412111662254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509969. IVT= 250490 IEndB= 250490 NGot= 939524096 MDV= 208640956 LenX= 208640956 LenY= 208564339 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.079427 -18.741424 -14.043665 -10.010668 -9.938715 -9.931316 -9.926698 -9.913045 -9.913033 -9.909634 -9.909612 -9.903918 -9.885622 -9.885348 -9.885320 -9.874715 -9.874701 -9.868041 -9.868019 -9.865502 -9.865418 -7.681317 -5.704289 -5.699352 -5.691071 -0.955427 -0.863268 -0.780014 -0.736411 -0.723774 -0.703519 -0.672978 -0.659745 -0.650822 -0.635777 -0.604806 -0.602852 -0.601036 -0.600537 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0.25754 0.50958 0.25344 0.51201 0.28743 0.51047 0.24670 0.51139 0.28665 0.51079 0.27348 0.51256 0.26723 0.51245 0.26898 0.51225 0.26829 0.51259 0.26711 0.51222 0.26801 0.51248 0.26894 0.50952 0.25185 0.51206 0.28702 0.51366 0.25878 0.51140 0.28649 0.51080 0.27338 0.51046 0.24688 0.51079 0.26622 0.50677 0.25603 0.51064 0.26635 0.51181 0.25759 0.50903 0.23761 0.50902 0.23774 0.50491 0.21553 0.51120 0.25685 0.51120 0.25692 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 49 50 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.074587 -0.216670 -0.101702 0.131200 0.133168 0.617298 0.618452 -0.692134 -0.614252 -0.618082 -0.703272 -0.716838 -0.760710 -0.761697 -0.704576 -0.717418 0.469783 -0.832286 -0.003330 -0.622052 -0.637242 0.261220 0.261374 0.228749 0.236975 0.200557 0.242833 0.201955 0.215735 0.220202 0.218568 0.219458 0.220297 0.219768 0.218584 0.238632 0.200921 0.227559 0.202109 0.215825 0.242655 0.222987 0.237197 0.223015 0.230598 0.253361 0.253240 0.279565 0.231952 0.231882 0.00000 -9.07048699e-01 -7.30331736e-03 2.34117219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3055 -0.0186 0.5951 2.3811 -109.8184 -132.2395 -142.4525 0.1882 -2.2499 0.1713 18.3517 -4.0693 -14.2824 0.1882 -2.2499 0.1713 -45.0926 0.3287 -21.0300 22.6809 -0.0849 -28.4180 14.3736 0.2450 -4.7859 -0.0323 -3979.1875 -3643.1318 -1176.8248 -0.8154 11.6745 -4.7132 -22.7526 -4.4227 -24.6554 -1380.2878 -913.5881 -818.7922 -8.2986 -11.9314 -1.3697 0 -1230.1328247 3.009E-9 1.506E-5 13.6440549,-3.0254578,-10.6185972,0.1398875,-1.6727101,0.1273361 C01 [X(C18H29N1O1S1)] -0.9070487 -0.0073033 0.2341172 @ 0.000013761 -0.000113373 0.000017128 -0.000004302 0.000021762 0.000020601 0.000019209 0.000003793 -0.000017021 -0.000002526 -0.000009926 0.000022037 0.000020282 -0.000004875 0.000024240 -0.000024041 0.000012037 -0.000020056 -0.000043661 0.000008049 -0.000017928 0.000015404 -0.000021633 -0.000011778 -0.000009919 0.000019161 0.000015747 0.000013289 0.000008574 0.000008949 -0.000009812 0.000029752 -0.000029195 0.000005204 0.000013998 0.000007220 0.000018887 -0.000025936 -0.000022475 0.000025941 -0.000008445 -0.000005943 0.000001094 -0.000004250 -0.000010452 -0.000016033 0.000009916 0.000003954 -0.000010956 -0.000006976 0.000007652 0.000006366 -0.000002752 -0.000004409 -0.000028839 -0.000026500 -0.000022794 0.000004229 -0.000000134 -0.000000325 -0.000011706 0.000004071 -0.000005953 0.000002806 0.000020642 0.000005796 0.000000501 0.000007981 -0.000001249 0.000003690 0.000006641 -0.000001338 -0.000002314 0.000005186 -0.000003626 0.000000722 -0.000008955 -0.000003328 0.000012348 0.000017599 0.000003824 0.000003841 -0.000004946 -0.000004587 -0.000000840 0.000004370 0.000003051 0.000008979 -0.000008587 0.000003660 0.000013915 -0.000004612 -0.000009079 -0.000002198 -0.000007372 -0.000002603 0.000009292 0.000009015 0.000006615 -0.000002846 0.000001357 0.000003363 0.000005305 -0.000011910 0.000001467 -0.000006175 0.000008258 0.000007815 -0.000004666 0.000013925 0.000015192 -0.000025503 0.000020164 0.000009736 0.000001539 0.000008287 -0.000001998 -0.000003379 -0.000001349 0.000004014 0.000002320 0.000018787 -0.000007711 -0.000003444 0.000000343 -0.000003732 0.000002863 0.000002461 0.000000081 -0.000000671 -0.000005767 0.000001272 -0.000002534 0.000002638 0.000005779 0.000000000 0.000003042 0.000000598 0.000002295 -0.000000572 -0.000001806 0.000001022 -0.000000707 0.000003031 0.000000315 -0.000002454 0.000001301 0.000000946 0.000000223 0.000005262 278.26369999999986 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000299055 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H29NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.26369999999986 0 1 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16185.inp" -scrdir="/scratch/" chk=000299055-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 000299055 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000268 0.000034 0.162607 0.024509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.046343e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.6240440244 276 632 276 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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 0 0 278.26369999999986 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792157 0.000000 2.746237 2.343896 0.000000 3.274841 4.130821 5.025886 0.000000 3.277148 4.114351 5.017664 5.339552 0.000000 2.848315 3.559427 4.907610 1.567183 3.988514 0.000000 2.848576 3.548540 4.902041 3.987988 1.567388 2.518893 0.000000 1.860357 2.982379 4.140160 2.674401 2.675097 1.438367 1.438160 0.000000 4.149517 4.395370 6.108730 2.554665 4.408812 1.418676 2.846827 2.432832 0.000000 4.149435 4.385655 6.103650 4.408197 2.554540 2.846144 1.418782 2.432331 2.417606 0.000000 3.334760 3.485858 4.161042 1.560820 5.892919 2.595743 4.686501 3.322086 3.633300 5.273387 0.000000 3.323525 5.071401 5.379105 1.561153 5.635446 2.567052 4.519176 3.221419 3.633244 5.145915 2.566782 0.000000 4.824087 5.349165 6.449482 1.558877 6.564767 2.589282 5.088082 3.968007 2.810648 5.129475 2.489040 2.489009 0.000000 4.826337 5.327282 6.438213 6.564457 1.559059 5.087738 2.589138 3.968177 5.128759 2.809456 7.227234 6.930635 7.615576 0.000000 3.334265 3.465940 4.147301 5.893415 1.561145 4.689189 2.597343 3.323414 5.278171 3.636524 6.047845 6.307000 7.229997 2.488981 0.000000 3.330696 5.062088 5.378253 5.635834 1.561015 4.518694 2.566239 3.222601 5.143198 3.630260 6.310735 5.491751 6.928605 2.489699 2.566896 0.000000 4.689240 4.756115 6.633475 3.882100 3.882132 2.482976 2.483388 2.832391 1.408448 1.408352 4.869469 4.827722 4.205327 4.203780 4.874100 4.823872 0.000000 6.203748 6.010211 8.036941 5.092740 5.092798 3.868695 3.869241 4.349570 2.546367 2.546635 6.076318 6.087693 5.037014 5.035158 6.081891 6.082919 1.518545 0.000000 1.909640 1.254462 1.382354 4.020751 4.010914 3.647922 3.641124 2.869402 4.775854 4.769991 3.389404 4.594279 5.440584 5.427823 3.375347 4.591161 5.256113 6.654600 0.000000 2.953375 3.686822 1.475121 5.485573 5.484817 5.539311 5.537672 4.719221 6.867628 6.865897 4.754328 5.416954 6.967700 6.966095 4.748586 5.423857 7.455580 8.931929 2.512336 0.000000 4.157874 2.831861 1.476934 6.084484 6.070586 5.990407 5.981997 5.327213 7.064259 7.056398 4.992705 6.626398 7.375398 7.355866 4.972320 6.620364 7.541228 8.837446 2.460489 2.533357 0.000000 5.018738 5.142443 6.860361 2.716602 5.498481 2.174106 3.938214 3.430722 1.091842 3.396954 3.794602 3.856801 2.329213 6.165059 6.350278 6.192245 2.146108 2.716559 5.571143 7.626545 7.749013 0.000000 5.018764 5.127156 6.852098 5.497906 2.716146 3.937484 2.174067 3.430176 3.396742 1.091775 6.344762 6.195812 6.165912 2.327455 3.797071 3.853779 2.145673 2.716517 5.561946 7.623767 7.735871 4.279661 0.000000 2.646320 3.053382 3.193215 2.221840 5.572181 2.975722 4.600485 3.224348 4.231571 5.451171 1.099735 2.767361 3.463943 7.016258 5.547601 5.878401 5.325553 6.662986 2.622321 3.669377 4.136672 4.609576 6.492417 0.000000 3.757402 3.043631 4.211090 2.209806 5.923567 2.765621 4.678492 3.487721 3.526825 5.108519 1.104326 3.528677 2.851692 7.154108 5.954064 6.598836 4.644517 5.734524 3.339355 5.105529 4.796429 3.657285 6.127770 1.784519 0.000000 4.270670 4.459623 4.877464 2.191432 6.968704 3.535219 5.756197 4.374383 4.452419 6.294836 1.106802 2.873084 2.582715 8.310752 7.126644 7.300157 5.772153 6.880277 4.317684 5.330078 5.598393 4.395972 7.373928 1.784140 1.794013 0.000000 2.559746 4.744910 4.684957 2.224638 5.139129 2.850893 4.272221 2.987426 4.121386 5.167794 2.864932 1.101220 3.480753 6.538130 5.699495 4.827073 5.147161 6.536673 4.036589 4.530971 6.033005 4.578765 6.178784 2.625836 3.834219 3.319671 0.000000 4.145195 5.751477 5.843829 2.195178 6.701774 3.527003 5.599558 4.260883 4.519429 6.211545 2.776733 1.107004 2.683848 8.025620 7.286706 6.517018 5.798658 6.982123 5.237975 5.776715 7.008577 4.552952 7.271745 3.019723 3.825602 2.639440 1.786417 0.000000 3.921956 5.815433 6.265794 2.206913 5.682454 2.810361 4.564909 3.489396 3.573712 5.019690 3.530760 1.106012 2.735440 6.827895 6.595707 5.423063 4.651412 5.803051 5.391401 6.274773 7.563189 3.747826 6.004110 3.816842 4.383837 3.846278 1.789990 1.791442 0.000000 5.362511 5.977978 6.791967 2.176089 7.458066 3.530212 6.038879 4.814870 3.908762 6.190176 2.693723 2.658481 1.105121 8.590701 8.056180 7.706953 5.306823 6.123494 5.953106 7.183401 7.682471 3.410092 7.239844 3.630269 3.229327 2.320137 3.677220 2.375209 3.019064 0.000000 5.295178 6.080291 7.236604 2.227052 6.643347 2.856758 5.161927 4.223646 2.741208 5.025654 3.486201 2.762297 1.105419 7.556554 7.519498 6.920151 4.011606 4.684787 6.158217 7.690976 8.252174 2.127408 5.994750 4.370672 3.861524 3.637178 3.799637 3.059247 2.544780 1.782157 0.000000 5.306341 5.257179 6.646656 2.227605 6.833013 2.908232 5.304793 4.305846 2.801051 5.170431 2.728174 3.485154 1.105707 7.792254 7.398657 7.419442 4.108972 4.743550 5.590666 7.366322 7.398544 2.120131 6.158531 3.801774 2.651090 2.844067 4.384781 3.697281 3.783855 1.781003 1.798495 0.000000 5.365676 5.955570 6.780474 7.458030 2.176074 6.038802 3.530090 4.815367 6.189491 3.907558 8.054844 7.708346 8.590626 1.105142 2.692939 2.659523 5.305203 6.121383 5.940268 7.182882 7.661397 7.238927 3.408288 7.731862 8.019912 9.136818 7.200671 8.787815 7.620911 9.530229 8.549649 8.810895 0.000000 5.305265 5.230087 6.630463 6.831077 2.227362 5.303644 2.907578 4.304456 5.170593 2.801332 7.391947 7.419899 7.792252 1.105737 2.727794 3.485481 4.109299 4.744816 5.573509 7.359947 7.373169 6.159141 2.120841 7.252929 7.152600 8.489269 7.115440 8.505341 7.380264 8.810383 7.782817 7.812489 1.781349 0.000000 5.299670 6.061561 7.228598 6.644316 2.227792 5.161728 2.857091 4.224833 5.023348 2.738340 7.517917 6.926032 7.556550 1.105421 3.486575 2.763428 4.007500 4.678956 6.148475 7.692369 8.236333 5.991709 2.123077 7.415555 7.508964 8.565088 6.632294 8.031920 6.649340 8.550530 7.337534 7.781104 1.781937 1.798482 0.000000 3.739015 3.000431 4.176104 5.909325 2.210313 4.669340 2.761262 3.476279 5.106371 3.529651 5.934582 6.580949 7.144942 2.860356 1.104312 3.527775 4.647122 5.741692 3.303191 5.080039 4.755241 6.126753 3.664488 5.533757 5.640958 7.023218 6.101185 7.540386 6.934602 8.007762 7.501789 7.147971 3.239783 2.661866 3.869034 0.000000 4.279636 4.438756 4.870908 6.972115 2.191892 5.759248 3.534993 4.377787 6.296141 4.449113 7.130418 7.302699 8.314357 2.575733 1.106792 2.881783 5.770262 6.876891 4.308717 5.337077 5.580417 7.375666 4.389314 6.582479 7.044100 8.199799 6.636176 8.282178 7.546169 9.140422 8.566869 8.494783 2.313837 2.831755 3.631856 1.793854 0.000000 2.653867 3.058001 3.191693 5.585341 2.222250 4.616260 2.985660 3.237227 5.469003 4.243507 5.564244 5.880943 7.032099 3.462118 1.099882 2.760415 5.341531 6.679636 2.626145 3.667604 4.131365 6.511572 4.618365 4.904056 5.574406 6.592387 5.155416 6.776696 6.303570 7.745698 7.427777 7.275588 3.623064 3.802794 4.369648 1.784713 1.783911 0.000000 4.152857 5.740845 5.842824 6.702454 2.195133 5.599478 3.526488 4.262355 6.209192 4.516654 7.291410 6.516495 8.023856 2.684246 2.777223 1.106989 5.795009 6.977300 5.234495 5.785211 7.001043 7.268499 4.549763 6.775077 7.560518 8.279960 5.778509 7.509931 6.461393 8.786594 8.025887 8.505603 2.376091 3.697866 3.059280 3.828593 2.650630 3.008209 0.000000 3.929122 5.806666 6.266094 5.681797 2.206850 4.562255 2.808500 3.489481 5.013333 3.568302 6.598222 5.425163 6.823340 2.736842 3.530985 1.105996 4.643837 5.793903 5.389042 6.282725 7.558661 5.996247 3.742982 6.302419 6.947815 7.543220 4.886217 6.464453 5.134569 7.617836 6.640692 7.375715 3.021250 3.784812 2.546891 4.383603 3.853078 3.811544 1.791380 0.000000 2.568503 4.741334 4.688308 5.139898 2.224197 4.272231 2.850071 2.988905 5.165661 4.118913 5.705819 4.825128 6.536094 3.481156 2.864373 1.101266 5.144065 6.532801 4.037723 4.540493 6.032626 6.175839 4.576294 5.158067 6.122762 6.633856 4.020308 5.777287 4.880351 7.199143 6.625319 7.116018 3.677879 4.384541 3.800925 3.828229 3.330983 2.618751 1.786755 1.789932 0.000000 6.718244 6.669985 8.640294 5.958086 5.084389 4.637151 4.118018 4.881076 3.422265 2.710787 7.002106 6.806577 5.995452 4.708587 6.178270 6.028041 2.182333 1.104431 7.267732 9.485075 9.473389 3.712145 2.460471 7.504256 6.708091 7.848100 7.168664 7.755901 6.422818 7.081086 5.557391 5.791672 5.735638 4.410414 4.192300 5.907921 6.835586 6.904421 6.819212 5.644197 6.637825 0.000000 6.616659 5.935663 8.123713 5.522928 5.542420 4.346878 4.358671 4.823299 3.071267 3.086258 6.274689 6.703098 5.429322 5.454333 6.300583 6.715639 2.174862 1.107731 6.757774 9.161356 8.754623 3.153151 3.178076 6.884211 5.745335 7.069657 7.152166 7.553636 6.560788 6.496656 5.242016 4.926991 6.523184 4.957968 5.262404 5.773461 7.088838 6.918269 7.569880 6.568063 7.160906 1.780823 0.000000 6.719880 6.688820 8.652937 5.094332 5.949461 4.123561 4.633046 4.882015 2.718308 3.416148 6.189281 6.035469 4.723939 5.980888 7.005184 6.787498 2.182394 1.104537 7.280402 9.492118 9.491725 2.474936 3.701577 6.904118 5.919060 6.857783 6.642477 6.829358 5.650002 5.751746 4.206126 4.429160 7.064995 5.784475 5.533390 6.716364 7.840946 7.520445 7.735571 6.394172 7.153145 1.788086 1.780592 0.000000 4.053080 4.447324 2.103718 6.454288 6.453753 6.586366 6.584781 5.797774 7.905670 7.903887 5.578694 6.383901 7.890158 7.888545 5.573218 6.391372 8.498435 9.957845 3.392742 1.101735 2.537720 8.636329 8.633373 4.491796 5.881188 6.038277 5.512921 6.636147 7.278917 8.028554 8.666193 8.252604 8.028196 8.245874 8.667556 5.856245 6.045593 4.489604 6.645615 7.287506 5.522900 10.521277 10.134782 10.529659 0.000000 2.848691 4.052082 2.143986 4.924838 5.817851 5.245448 5.659351 4.630611 6.638712 6.957034 4.216172 4.661850 6.360930 7.358157 5.347077 5.628207 7.396348 8.886763 2.858870 1.105735 3.274597 7.305101 7.811978 3.124293 4.771280 4.649979 3.778453 4.883510 5.559510 6.452353 7.082859 6.866079 7.666116 7.817398 7.962175 5.713883 6.037040 4.306133 6.118917 6.343427 4.645549 9.496292 9.189139 9.330293 1.790007 0.000000 2.850925 4.053446 2.144160 5.817925 4.929115 5.662270 5.248156 4.633314 6.960723 6.641611 5.352602 5.618785 7.358338 6.365532 4.216666 4.671561 7.399858 8.890605 2.860386 1.105779 3.273224 7.815828 7.307850 4.307294 5.741001 6.028656 4.633344 6.107234 6.332455 7.664276 7.958813 7.823252 6.458036 6.867294 7.089636 4.755650 4.665542 3.122532 4.895228 5.569613 3.789077 9.327675 9.197839 9.502104 1.790064 1.792817 0.000000 4.385943 2.334718 2.102138 5.979588 5.960082 5.761087 5.749686 5.190491 6.669838 6.659165 4.887981 6.762693 7.161120 7.133854 4.861606 6.751267 7.072176 8.261914 2.494498 3.442985 1.100232 7.319207 7.301361 4.218938 4.456755 5.554893 6.305812 7.204397 7.670523 7.555553 8.043531 7.030734 7.525820 6.996975 8.020282 4.408946 5.526176 4.212809 7.190233 7.660651 6.301359 8.920366 8.062636 8.942927 3.609524 4.105248 4.103702 0.000000 4.761504 3.587618 2.134353 6.319050 7.026895 6.484151 6.817469 5.998429 7.601192 7.875166 5.050178 6.812111 7.520076 8.365181 6.015553 7.498393 8.229698 9.521297 3.190937 2.830223 1.106308 8.179897 8.626079 4.198540 4.905814 5.449243 6.266445 7.023597 7.825755 7.675355 8.471193 7.544924 8.703480 8.402975 9.204099 5.814699 6.653387 5.138845 7.922393 8.392562 6.820298 10.231895 9.431034 10.091663 2.573310 3.328249 3.780942 1.797406 0.000000 4.760999 3.589334 2.134242 7.039153 6.305682 6.825912 6.477101 5.998974 7.884089 7.595393 6.034777 7.500658 8.383223 7.501293 5.031356 6.804244 8.231737 9.523952 3.191651 2.828852 1.106301 8.640048 8.168985 5.142950 5.856989 6.668915 6.816475 7.925526 8.392972 8.722246 9.217998 8.428369 7.654153 7.521867 8.455403 4.871065 5.432257 4.190880 7.013840 7.819097 6.263374 10.073802 9.438990 10.250407 2.572623 3.780747 3.324732 1.797441 1.801214 0.000000 C18H29NOS 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 0 0 278.26369999999986 AuxInfo=1/0/N:18,11,12,13,14,15,16,20,21,9,10,17,6,7,8,19,4,5,3,2,1/E:(2,3,4,5,6,7)(8,9)(10,11)(13,14)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:50SO1NCCC3C3C3C3C3CCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s17;s1s2s3;s3;s3;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3201629 0.2554205 0.1776644 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= 87263 LenC2= 16067 LenP2D= 49355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.51D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1229.55209773219 -1229.25009680497 0.302000927224 -1229.83898502517 -0.588888220198 -1229.76939366625 0.069591358914 -1230.06521964717 -0.295825980913 -1230.12302918100 -0.057809533831 -1230.13178794695 -0.008758765951 -1230.13250851460 -0.000720567656 -1230.13253473510 -0.000026220499 -1230.13253759934 -0.000002864241 -1230.13282443203 -0.000286832686 -1230.13282500553 -0.000000573497 -1230.13282465080 0.000000354724 -1230.13282522762 -0.000000576811 -1230.13282525780 -0.000000030189 -1230.13282525826 -0.000000000453 -1230.13282525858 -0.000000000320 -1230.13282525864 -0.000000000060 -1230.13282526 18 1.224583340717e+03 -6.853451905192e+03 2.412111695191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510433. IVT= 250954 IEndB= 250954 NGot= 939524096 MDV= 208640492 LenX= 208640492 LenY= 208563875 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273946. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.95D+02 9.86D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.11D+02 2.33D+00. 150 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.53D-01 5.08D-02. 150 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 9.49D-05 1.01D-03. 74 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.24D-08 1.30D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.81D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 682 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.990 -0.043 234.096 11.541 -0.130 179.047 456.563 -0.201 382.849 46.488 -0.648 349.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6237.200S 2018-04-20T14:05:23.000+02:00 -88.07943 -18.74143 -14.04367 -10.01067 -9.93871 -9.93132 -9.92670 -9.91304 -9.91303 -9.90963 -9.90962 -9.90392 -9.88562 -9.88535 -9.88532 -9.87471 -9.87470 -9.86804 -9.86802 -9.86550 -9.86542 -7.68132 -5.70429 -5.69935 -5.69107 -0.95543 -0.86327 -0.78001 -0.73641 -0.72377 -0.70352 -0.67298 -0.65975 -0.65082 -0.63578 -0.60480 -0.60285 -0.60104 -0.60054 -0.58945 -0.54302 -0.52586 -0.49784 -0.47453 -0.46147 -0.45080 -0.42952 -0.42261 -0.41647 -0.40882 -0.40061 -0.38982 -0.38014 -0.37764 -0.37104 -0.36852 -0.36603 -0.36441 -0.36386 -0.35436 -0.34795 -0.34338 -0.34029 -0.33179 -0.32837 -0.32797 -0.32344 -0.32147 -0.30740 -0.30434 -0.30300 -0.30204 -0.29510 -0.27932 -0.27773 -0.27141 -0.27111 -0.26726 -0.25980 -0.21456 -0.20985 -0.20497 -0.19903 -0.19582 -0.04065 -0.02329 -0.01461 0.01517 0.02617 0.07077 0.08243 0.09365 0.09688 0.09850 0.09968 0.10391 0.11462 0.11625 0.12564 0.12653 0.12875 0.13436 0.13697 0.13952 0.14499 0.14530 0.14857 0.15662 0.16329 0.16471 0.16777 0.17000 0.17415 0.17764 0.17865 0.18155 0.18367 0.18447 0.18650 0.19084 0.19437 0.19852 0.21217 0.21596 0.21916 0.22317 0.22528 0.22723 0.23964 0.24684 0.25079 0.25566 0.25678 0.25971 0.26005 0.27239 0.27899 0.28474 0.28994 0.29579 0.30139 0.30234 0.30381 0.30491 0.30780 0.32346 0.32668 0.33717 0.34068 0.34390 0.34966 0.35271 0.35806 0.36037 0.36464 0.37472 0.38866 0.39624 0.40021 0.40086 0.40398 0.42127 0.42479 0.43526 0.43852 0.44530 0.44733 0.46122 0.46333 0.47205 0.47607 0.49309 0.49834 0.50853 0.52146 0.53604 0.54052 0.54836 0.56244 0.58312 0.58658 0.59382 0.59533 0.60867 0.61515 0.64105 0.65015 0.65798 0.65920 0.68823 0.69644 0.69693 0.73706 0.75249 0.75573 0.78848 0.79923 0.82228 0.82881 0.85401 0.87625 0.88196 0.88527 0.90554 0.91887 0.93932 0.94883 0.97555 0.98552 0.99956 0.99979 1.00737 1.03162 1.03957 1.04536 1.05483 1.07374 1.07532 1.08059 1.08151 1.09888 1.10388 1.10698 1.11440 1.11704 1.12549 1.13935 1.15581 1.17024 1.18024 1.18083 1.18445 1.20052 1.20981 1.21619 1.22915 1.24066 1.24191 1.26886 1.27072 1.29388 1.30119 1.30597 1.33224 1.34409 1.37712 1.44830 1.48624 1.52192 1.52568 1.76195 5.23680 5.31974 5.36084 7.62466 22.35644 22.44067 22.53157 22.55303 22.57200 22.59132 22.61523 22.64159 22.64659 22.65392 22.66299 22.66463 22.67095 22.72155 22.72497 22.73913 22.78772 22.85677 31.49593 41.57592 191.90037 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 49 50 S O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.074577 -0.216661 -0.101684 0.131173 0.133255 0.617475 0.618305 -0.692149 -0.614310 -0.618053 -0.703302 -0.716854 -0.760687 -0.761739 -0.704561 -0.717370 0.469761 -0.832273 -0.003356 -0.622046 -0.637246 0.261226 0.261371 0.228759 0.236971 0.200560 0.242837 0.201956 0.215731 0.220202 0.218563 0.219451 0.220301 0.219777 0.218592 0.238634 0.200915 0.227546 0.202096 0.215820 0.242642 0.222988 0.237198 0.223016 0.230595 0.253359 0.253236 0.279566 0.231953 0.231884 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 S O N C C C C C C C C C C C C C C C C C C 0.074577 -0.216661 -0.101684 0.131173 0.133255 0.617475 0.618305 -0.692149 -0.353084 -0.356683 -0.037012 -0.056331 -0.102471 -0.103068 -0.037466 -0.056812 0.469761 -0.149072 -0.003356 0.115144 0.106157 0.00000 9.03633782e-01 -6.49021092e-03 2.46885612e-01 2.71990206e+02 -4.34880601e-02 2.34096246e+02 1.15408872e+01 -1.30144272e-01 1.79047121e+02 -47.4136 -7.2992 0.0016 0.0019 0.0024 8.1459 10.1280 13.9931 31.3919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.4006 3.4993 31.3296 34.4231 56.6106 70.7700 79.7817 82.2376 118.7864 139.1008 147.9208 148.4598 155.6131 188.5959 194.1701 215.3898 219.1292 224.9442 229.3777 240.7945 256.3612 266.0068 273.9709 286.0615 314.0365 318.6693 344.1307 358.5636 364.4592 387.9155 388.8274 392.7577 397.3775 409.4096 420.3282 426.8550 438.3963 482.1518 520.9811 552.3488 573.1096 578.3155 609.9768 620.6608 644.3177 654.1477 742.7041 778.1925 802.2150 874.2606 875.7995 879.7513 904.1676 918.3293 920.0009 925.6465 926.5667 938.2619 941.5423 942.2597 1003.4080 1010.9817 1023.3042 1027.3446 1029.6519 1030.7348 1048.8333 1055.0449 1077.2285 1093.1501 1134.0106 1142.0392 1189.5440 1200.4982 1202.5713 1203.1115 1212.1615 1227.4892 1248.4250 1251.6833 1284.8413 1319.5298 1332.3447 1370.0533 1370.7363 1373.3151 1373.5916 1393.6223 1396.9635 1399.2851 1406.0001 1410.5116 1420.5821 1443.8422 1456.3776 1457.0852 1467.1711 1468.1517 1470.7291 1472.2106 1472.8154 1475.3867 1475.9800 1479.9612 1480.1812 1481.1605 1487.6655 1489.7094 1496.7526 1497.0920 1504.8538 1506.2848 1574.1418 1602.4844 1646.6584 2972.2502 2972.4443 2972.4897 2972.6804 2974.9769 2975.2966 2978.5907 2984.3800 2984.7366 3052.8932 3053.4051 3056.0645 3061.4210 3061.7398 3069.2203 3069.5707 3072.6476 3072.9871 3077.3369 3077.8241 3081.4175 3100.5212 3100.9761 3103.3819 3118.4645 3119.7607 3122.8797 3168.3182 3171.6257 1.1247 1.0115 3.9787 3.6937 3.1843 3.5689 2.7181 3.2397 3.8990 2.2970 1.3071 1.8363 4.0764 2.0702 1.5080 1.9661 2.0727 1.4785 1.0614 2.2142 2.7251 3.2210 3.2337 2.9923 2.6009 2.6384 3.8305 1.3489 1.1933 2.5219 4.4545 1.8071 4.7316 1.9651 2.7910 2.9259 3.3905 5.4400 2.9330 2.5280 3.7645 3.0504 10.9320 5.7394 4.4810 5.8843 5.1285 3.4444 3.1038 4.9435 2.5173 1.5576 1.4473 1.8582 1.7293 1.7404 1.6784 2.8315 1.2083 1.2968 1.4050 7.0058 1.3874 1.3574 1.3609 1.3570 1.5861 1.4504 2.0205 1.2223 1.3463 2.3042 2.2346 2.8700 3.0062 2.9936 2.7282 1.7527 5.1889 1.9855 4.1514 9.5542 3.1762 1.2065 1.2342 1.1767 1.1771 1.9687 1.2256 1.2105 1.5655 2.0825 1.1536 1.1767 1.0512 1.0540 1.0575 1.0573 1.0725 1.0877 1.0556 1.0554 1.0500 1.0560 1.0558 1.0591 1.0455 1.0877 1.0512 1.0512 1.0561 1.0608 6.8583 5.0394 8.8777 1.0356 1.0359 1.0353 1.0377 1.0365 1.0366 1.0359 1.0390 1.0390 1.1025 1.0951 1.1020 1.0995 1.0994 1.0987 1.0987 1.0999 1.0998 1.0978 1.0977 1.0997 1.0974 1.0973 1.0990 1.0965 1.0964 1.0977 1.0888 1.0899 0.0015 0.0000 0.0023 0.0026 0.0060 0.0105 0.0102 0.0129 0.0324 0.0262 0.0169 0.0238 0.0582 0.0434 0.0335 0.0537 0.0586 0.0441 0.0329 0.0756 0.1055 0.1343 0.1430 0.1443 0.1511 0.1579 0.2673 0.1022 0.0934 0.2236 0.3968 0.1642 0.4402 0.1941 0.2905 0.3141 0.3839 0.7451 0.4690 0.4544 0.7285 0.6011 2.3965 1.3026 1.0960 1.4835 1.6667 1.2290 1.1769 2.2262 1.1376 0.7103 0.6971 0.9233 0.8624 0.8786 0.8490 1.4687 0.6311 0.6784 0.8334 4.2189 0.8560 0.8441 0.8501 0.8494 1.0280 0.9512 1.3814 0.8605 1.0201 1.7707 1.8630 2.4370 2.5615 2.5530 2.3618 1.5560 4.7649 1.8328 4.0378 9.8013 3.3220 1.3343 1.3663 1.3075 1.3085 2.2528 1.4092 1.3964 1.8233 2.4411 1.3716 1.4453 1.3136 1.3184 1.3411 1.3428 1.3668 1.3890 1.3491 1.3536 1.3478 1.3627 1.3629 1.3689 1.3632 1.4222 1.3875 1.3882 1.4091 1.4180 10.0128 7.6246 14.1827 5.3904 5.3924 5.3898 5.4029 5.4051 5.4067 5.4147 5.4523 5.4534 6.0543 6.0154 6.0639 6.0712 6.0722 6.0982 6.0995 6.1180 6.1190 6.1253 6.1265 6.1523 6.2156 6.2168 6.2364 6.2829 6.2870 6.3074 6.4396 6.4594 0.1928 0.3594 3.2740 0.4097 0.9325 2.1223 0.1607 0.9702 1.9738 0.0040 0.0420 0.0582 1.3478 0.0426 0.0624 0.3890 0.3993 1.1907 0.0983 4.3113 0.0244 0.3124 2.2897 0.1789 0.0173 0.6733 26.3457 0.5727 0.0244 1.1716 2.2270 0.4201 3.2518 0.0336 0.3140 0.4139 1.7871 4.1541 0.0316 0.3922 0.2307 2.7570 7.4838 4.5889 0.0184 29.0518 0.0008 10.6060 0.8470 32.4215 16.3016 15.1288 0.0034 4.3496 7.9640 5.5123 0.6935 3.7172 0.0073 0.0664 3.1627 49.7777 0.9112 1.1087 0.1492 0.8509 12.9652 18.2466 267.0398 0.0849 0.0661 0.7214 0.5119 8.3504 0.3019 8.8167 48.9054 3.1193 33.1058 45.0165 5.6523 6.1740 109.5139 3.4609 21.8455 0.3620 51.4516 22.6550 7.6492 27.3988 6.3399 18.2176 35.3854 10.3310 0.4527 2.0290 1.4795 36.4946 7.7523 12.2067 11.8231 0.0623 1.2645 6.9081 0.4765 1.9031 8.4117 72.6433 0.0076 14.3344 41.0289 3.5507 12.5133 36.4943 177.9775 9.8329 61.7552 60.9155 17.0072 32.4462 53.4207 54.0099 80.8625 20.2065 32.2614 21.0117 19.3074 17.3649 14.8073 4.5655 11.1749 19.9065 59.7457 131.7301 41.6509 16.5865 16.2385 14.8166 25.3024 17.7931 25.3844 2.1709 7.6250 14.8565 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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