Gaussian 09 GINC-KIMIK2074 CBGUSER 000286974 EM64L-G09RevD.01 15-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 282.1861999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23747.inp" -scrdir="/scratch/" chk=000286974.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286974 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 6 16 16 5 5 22 7 8 9 10 11 23 12 24 25 13 26 27 14 28 29 15 30 31 14 32 33 15 34 35 36 37 38 39 17 18 19 20 40 21 41 22 42 22 43 1.4939 1.3564 1.2126 1.2193 1.2197 1.4863 1.5506 1.5349 1.5349 1.5382 1.5382 1.1199 1.5332 1.1068 1.1112 1.5332 1.1112 1.1068 1.5345 1.108 1.105 1.5345 1.105 1.108 1.5347 1.1061 1.1084 1.5347 1.1084 1.1061 1.1063 1.1066 1.1066 1.1063 1.4986 1.4031 1.4017 1.3956 1.096 1.3959 1.0953 1.402 1.0959 1.402 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 11 6 6 6 12 12 24 6 6 6 13 13 26 7 7 7 14 14 28 7 7 7 15 15 30 8 8 8 14 14 32 9 9 9 15 15 34 10 10 10 12 12 36 11 11 11 13 13 38 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 5 5 20 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 22 22 7 8 9 8 9 9 10 11 23 11 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 2 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 121.4121 125.014 117.518 117.468 102.4483 108.7265 108.7248 111.9742 111.9749 112.4271 110.8009 110.8004 106.3959 111.671 108.4878 108.4876 111.9127 109.3296 109.8841 110.0251 109.841 105.6571 111.9133 109.8831 109.3296 109.8409 110.0248 105.6577 110.8035 109.5628 110.0688 109.7429 110.1797 106.3836 110.803 110.0692 109.5624 110.1801 109.743 106.3836 111.7475 109.7181 109.3228 110.143 109.5647 106.1869 111.7476 109.3229 109.7177 109.5648 110.1427 106.1873 110.9956 109.8449 110.084 109.8398 110.0328 105.9196 110.9955 110.0841 109.8449 110.0328 109.8399 105.9195 124.3737 109.9827 125.6436 117.8848 121.2943 120.8209 119.8037 119.6067 120.5896 119.7796 119.6226 120.5978 118.9273 121.002 120.0707 118.9727 121.0215 120.0059 119.1739 119.1302 121.6959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 16 16 16 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 1 1 2 2 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 43 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 16 16 22 22 22 22 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 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 7 8 9 2 17 20 21 20 21 10 11 23 10 11 23 10 11 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 10 36 37 10 36 37 10 36 37 11 38 39 11 38 39 11 38 39 18 19 18 19 20 40 20 40 21 41 21 41 22 42 22 42 22 43 22 43 5 21 5 21 5 20 5 20 -179.9982 -61.3487 61.3522 -0.0004 179.9992 -0.0038 179.9963 179.996 -0.0039 62.2666 -62.2659 -179.9994 -54.0677 -178.6002 63.6663 178.5993 54.0668 -63.6667 -59.9078 177.9349 62.4038 52.5638 -69.5936 174.8753 179.6537 57.4963 -58.0348 59.9096 -62.4016 -177.933 -52.5614 -174.8726 69.5961 -179.6509 58.0379 -57.4935 56.376 -64.8561 178.4952 -179.5877 59.1801 -57.4685 -60.073 178.6948 62.0461 -56.3773 -178.4969 64.8544 179.5862 57.4665 -59.1821 60.0714 -62.0482 -178.6969 -53.4135 -175.8808 68.0481 68.3452 -54.1221 -170.1932 -175.7497 61.783 -54.2881 53.4113 -68.0506 175.8781 175.7465 54.2847 -61.7867 -68.3477 170.1905 54.1191 -57.4762 -179.1434 64.5966 63.6497 -58.0176 -174.2776 -179.5305 58.8022 -57.4577 57.4782 -64.5945 179.1456 179.5331 57.4603 -58.7996 -63.6469 174.2804 58.0204 55.8674 177.5376 -66.2352 178.0914 -60.2383 55.9888 -65.4543 56.216 172.4431 -55.8677 66.2349 -177.5379 65.4542 -172.4432 -56.216 -178.0911 -55.9885 60.2387 179.9971 -0.0028 -0.0033 179.9967 -179.9995 0.0007 0.0004 -179.9994 179.9999 0.0 0.0 -179.9999 -0.0005 179.9993 179.9993 -0.0009 -0.0003 179.9998 179.9996 -0.0004 -179.9997 0.0002 0.0004 -179.9996 -179.9999 0.0002 0.0001 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13276 LenP2D= 42385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00466 0.00478 0.00486 0.00550 0.00559 0.00571 0.00785 0.01227 0.01425 0.01572 0.01601 0.01695 0.02058 0.02075 0.02089 0.02101 0.02105 0.02115 0.02116 0.02207 0.02429 0.02992 0.03408 0.03674 0.03681 0.03733 0.04059 0.04156 0.04415 0.04782 0.04803 0.04826 0.04919 0.05046 0.05367 0.05440 0.05644 0.05741 0.06368 0.06446 0.06911 0.07216 0.07946 0.08060 0.08067 0.08086 0.08102 0.08164 0.08174 0.08341 0.08361 0.09104 0.09604 0.09756 0.11078 0.11214 0.12042 0.12064 0.13785 0.14682 0.15564 0.15855 0.16000 0.16000 0.16359 0.16699 0.17683 0.20151 0.20240 0.21966 0.22029 0.22851 0.23524 0.24577 0.24999 0.25001 0.25019 0.26084 0.26971 0.27053 0.27534 0.27780 0.28314 0.28535 0.28574 0.28935 0.29108 0.29474 0.30033 0.31208 0.31577 0.32052 0.32729 0.32746 0.32767 0.32815 0.32847 0.32902 0.32947 0.32962 0.32971 0.32997 0.33019 0.33030 0.33109 0.33134 0.33265 0.33514 0.34126 0.34152 0.34185 0.34405 0.39272 0.41704 0.41969 0.45238 0.45619 0.45766 0.47210 0.54908 0.68927 0.95602 0.97844 RFO step: Lambda=-2.22675571D-08. 1 2 0.00017329 0.00000002 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.89809 2.60816 2.37757 2.43895 2.43950 2.81047 2.93981 2.92318 2.92261 2.92512 2.92620 2.10375 2.92096 2.09663 2.08570 2.92155 2.08564 2.09678 2.92320 2.09416 2.09344 2.92248 2.09352 2.09396 2.92355 2.09129 2.09358 2.92354 2.09360 2.09126 2.09177 2.09795 2.09801 2.09183 2.84355 2.68162 2.68208 2.65768 2.06791 2.65990 2.06471 2.66936 2.06513 2.66887 2.06525 2.12631 2.16665 2.05825 2.05828 1.79683 1.90515 1.90492 1.93952 1.93822 1.97071 1.94975 1.94956 1.82690 1.96857 1.88088 1.87977 1.96798 1.86132 1.91425 1.90509 1.94189 1.86890 1.96848 1.91467 1.86168 1.94075 1.90503 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0.00002 0.00004 0.00004 0.00004 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00008 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 2.89838 2.60808 2.37761 2.43897 2.43953 2.81055 2.93975 2.92318 2.92259 2.92513 2.92620 2.10378 2.92097 2.09663 2.08569 2.92155 2.08563 2.09678 2.92319 2.09415 2.09343 2.92247 2.09352 2.09396 2.92354 2.09128 2.09356 2.92353 2.09359 2.09126 2.09176 2.09795 2.09801 2.09181 2.84357 2.68160 2.68205 2.65770 2.06791 2.65991 2.06472 2.66932 2.06512 2.66885 2.06524 2.12624 2.16657 2.05829 2.05832 1.79675 1.90512 1.90482 1.93959 1.93827 1.97078 1.94978 1.94959 1.82688 1.96858 1.88085 1.87974 1.96801 1.86129 1.91426 1.90507 1.94191 1.86889 1.96849 1.91468 1.86167 1.94077 1.90501 1.86884 1.95393 1.90308 1.90288 1.91103 1.92488 1.86582 1.95405 1.90266 1.90256 1.92549 1.91095 1.86590 1.94258 1.90858 1.91278 1.92637 1.90961 1.86218 1.94415 1.91243 1.90854 1.90848 1.92631 1.86210 1.94047 1.92234 1.90692 1.92331 1.90504 1.86405 1.93968 1.90756 1.92229 1.90592 1.92314 1.86357 2.19334 1.94207 2.14778 2.05452 2.13300 2.09566 2.10136 2.06722 2.11461 2.09738 2.08047 2.10534 2.06685 2.12978 2.08656 2.06986 2.12854 2.08479 2.07461 2.07332 2.13526 3.14023 -1.08126 1.08017 0.00454 -3.13689 -0.00069 3.14095 3.14083 -0.00072 1.11326 -1.11017 -3.13935 -0.92408 3.13568 1.10650 -3.13352 0.92623 -1.10295 -1.03975 -3.13040 1.13475 0.93006 -1.16059 3.10456 3.12150 1.03085 -0.98719 1.03893 -1.13476 3.13004 -0.93001 -3.10369 1.16110 -3.12215 0.98735 -1.03104 0.95140 -1.16588 3.08604 -3.11863 1.04727 -0.98399 -1.04611 3.11979 1.08853 -0.95411 -3.08944 1.16280 3.11582 0.98049 -1.05046 1.04265 -1.09268 -3.12362 -0.94865 -3.08157 1.16603 1.11655 -1.01637 -3.05196 -3.10794 1.04232 -0.99326 0.94723 -1.16683 3.08109 3.10656 0.99251 -1.04276 -1.11871 3.05043 1.01516 -0.96344 -3.10054 1.14027 1.14925 -0.98784 -3.03022 -3.08548 1.06061 -0.98176 0.96287 -1.14186 3.09918 3.08513 0.98040 -1.06174 -1.14919 3.02926 0.98712 0.95306 3.08960 -1.15176 3.07567 -1.07099 0.97084 -1.16347 0.97306 3.01489 -0.95070 1.15501 -3.08652 1.16566 -3.01182 -0.97016 -3.07428 -0.96857 1.07309 -3.13703 0.00550 0.00473 -3.13593 -3.14101 0.00054 -0.00033 3.14121 3.14108 -0.00007 0.00045 -3.14071 -0.00002 -3.14154 -3.14156 0.00010 -0.00021 3.14154 3.14094 -0.00049 -3.14128 0.00026 0.00024 -3.14140 3.14140 -0.00015 -0.00035 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000007 0.000899 0.000173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.348008e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 6 16 16 5 5 22 7 8 9 10 11 23 12 24 25 13 26 27 14 28 29 15 30 31 14 32 33 15 34 35 36 37 38 39 17 18 19 20 40 21 41 22 42 22 43 1.5336 1.3802 1.2582 1.2906 1.2909 1.4872 1.5557 1.5469 1.5466 1.5479 1.5485 1.1133 1.5457 1.1095 1.1037 1.546 1.1037 1.1096 1.5469 1.1082 1.1078 1.5465 1.1078 1.1081 1.5471 1.1067 1.1079 1.5471 1.1079 1.1066 1.1069 1.1102 1.1102 1.1069 1.5047 1.419 1.4193 1.4064 1.0943 1.4076 1.0926 1.4126 1.0928 1.4123 1.0929 -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 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 6 3 3 4 1 1 1 7 7 8 6 6 6 10 10 11 6 6 6 12 12 24 6 6 6 13 13 26 7 7 7 14 14 28 7 7 7 15 15 30 8 8 8 14 14 32 9 9 9 15 15 34 10 10 10 12 12 36 11 11 11 13 13 38 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 5 5 20 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 22 22 7 8 9 8 9 9 10 11 23 11 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 2 17 17 18 19 19 20 40 40 21 41 41 22 42 42 22 43 43 20 21 21 121.8285 124.1401 117.9292 117.9307 102.9509 109.1571 109.1438 111.1265 111.0516 112.9132 111.7123 111.7015 104.6737 112.7908 107.7663 107.7031 112.7571 106.6459 109.6782 109.1536 111.2621 107.0801 112.7858 109.7025 106.6664 111.1967 109.15 107.0777 111.9514 109.0399 109.0268 109.4936 110.2872 106.9033 111.959 109.0141 109.0098 110.3217 109.4894 106.9075 111.3018 109.3542 109.5942 110.3728 109.4125 106.6938 111.3918 109.5739 109.3519 109.3484 110.3697 106.6892 111.1805 110.1428 109.2584 110.1977 109.1502 106.8014 111.135 109.2954 110.1399 109.201 110.1877 106.774 125.6668 111.2724 123.0607 117.7163 122.211 120.0728 120.3986 118.4421 121.1593 120.1708 119.2013 120.628 118.4227 122.0282 119.5491 118.5945 121.9573 119.4482 118.866 118.7933 122.3407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 16 16 16 6 6 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 6 6 6 11 11 11 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 1 1 2 2 16 16 19 19 16 16 18 18 17 17 40 40 17 17 41 41 18 18 42 42 19 19 43 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 16 16 22 22 22 22 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 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 7 8 9 2 17 20 21 20 21 10 11 23 10 11 23 10 11 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 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173.5618 56.5557 54.605 177.0205 -65.9925 176.2224 -61.3622 55.6248 -66.6637 55.7517 172.7388 -54.4699 66.1781 -176.8439 66.7887 -172.5632 -55.5852 -176.1431 -55.4951 61.483 -179.7423 0.3108 0.2691 -179.6777 -179.9672 0.0302 -0.0192 179.9782 179.9714 -0.0036 0.0258 -179.9492 -0.001 -179.997 -179.9984 0.0057 -0.0118 179.9973 179.9628 -0.0281 -179.9822 0.0153 0.0138 -179.9886 179.9886 -0.0089 -0.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273203 0.000000 7.196998 6.996458 0.000000 6.819936 7.312421 2.163569 0.000000 6.373696 6.517648 1.219344 1.219670 0.000000 1.493919 2.832938 8.676055 8.300049 7.867317 0.000000 2.373808 4.292271 9.316508 8.585550 8.365765 1.550637 0.000000 2.461689 2.984130 9.195668 8.988129 8.473809 1.534863 2.557622 0.000000 2.461668 2.984154 9.195619 8.988141 8.473791 1.534869 2.557638 2.551304 0.000000 2.845099 4.870959 9.118430 8.219706 8.112360 2.542561 1.538204 2.971009 3.914247 0.000000 2.845082 4.870977 9.118397 8.219735 8.112357 2.542555 1.538207 3.914231 2.971009 2.545511 0.000000 2.949178 3.814787 9.043491 8.679992 8.269055 2.542195 2.970803 1.533156 3.914362 2.529336 4.397692 0.000000 2.949178 3.814873 9.043457 8.680077 8.269079 2.542206 2.970812 3.914363 1.533152 4.397703 2.529332 5.084329 0.000000 3.475576 4.984411 9.669139 8.967799 8.755933 2.965359 2.529310 2.539575 4.399455 1.534502 3.902702 1.534692 5.298512 0.000000 3.475567 4.984469 9.669112 8.967886 8.755960 2.965352 2.529303 4.399430 2.539572 3.902694 1.534499 5.298494 1.534691 5.058456 0.000000 1.356421 1.212577 6.403827 6.417143 5.755589 2.486751 3.683126 3.015810 3.015808 4.103229 4.103233 3.561224 3.561273 4.474397 4.474430 0.000000 2.339835 2.415334 4.941204 4.939572 4.257522 3.769289 4.655284 4.356627 4.356620 4.792347 4.792351 4.549824 4.549869 5.308992 5.309029 1.498557 0.000000 3.630512 2.872727 4.131016 4.725634 3.767741 4.956756 5.992940 5.357718 5.357691 6.142409 6.142396 5.576206 5.576217 6.515161 6.515170 2.486200 1.403111 0.000000 2.691268 3.656507 4.726653 4.129618 3.767967 4.171176 4.603160 4.947540 4.947551 4.492996 4.493019 4.884394 4.884469 5.266755 5.266825 2.528326 1.401659 2.438986 0.000000 4.761053 4.266901 2.736880 3.575617 2.491297 6.178105 7.052426 6.631941 6.631910 7.054317 7.054302 6.685077 6.685082 7.504885 7.504891 3.775704 2.421366 1.395611 2.814928 0.000000 4.087158 4.831520 3.575298 2.735117 2.490700 5.564985 5.911920 6.303860 6.303863 5.670079 5.670097 6.117514 6.117577 6.446322 6.446384 3.803505 2.420058 2.813850 1.395892 2.448830 0.000000 4.923020 5.056245 2.317488 2.317151 1.486346 6.413274 7.000357 7.017555 7.017539 6.836676 6.836674 6.900467 6.900497 7.458362 7.458392 4.269295 2.771176 2.409630 2.410395 1.402030 1.401984 0.000000 3.347765 4.981320 10.412954 9.705367 9.477267 2.153824 1.119881 2.789684 2.789706 2.170873 2.170873 3.325028 3.325025 2.758796 2.758771 4.571228 5.677908 6.973956 5.711132 8.093048 7.029520 8.099585 0.000000 3.422604 3.853279 10.288745 10.071577 9.567910 2.169180 2.875552 1.106778 2.774035 3.436736 4.273953 2.176613 4.199020 2.858944 4.582787 4.027860 5.420428 6.402224 6.002891 7.702512 7.372626 8.107131 2.654093 0.000000 2.729045 2.314765 8.876927 8.932459 8.282364 2.179629 3.516856 1.111212 2.788726 3.963723 4.715762 2.177577 4.216571 3.498766 5.021209 2.748600 4.132607 4.889294 5.004686 6.224389 6.315797 6.818531 3.811258 1.767365 0.000000 2.728983 2.314762 8.876820 8.932415 8.282288 2.179620 3.516856 2.788735 1.111210 4.715757 3.963701 4.216557 2.177571 5.021218 3.498760 2.748551 4.132546 4.889212 5.004642 6.224303 6.315744 6.818458 3.811279 3.102728 2.564268 0.000000 3.422587 3.853268 10.288692 10.071589 9.567888 2.169184 2.875591 2.774014 1.106775 4.273989 3.436767 4.199023 2.176603 4.582832 2.858957 4.027843 5.420411 6.402183 6.002899 7.702471 7.372629 8.107110 2.654145 2.536058 3.102664 1.767369 0.000000 2.505685 4.608755 8.092320 7.135156 7.062107 2.820651 2.175999 3.365898 4.225788 1.107964 2.782222 2.803383 4.568181 2.175067 4.204045 3.653779 4.031761 5.380610 3.541273 6.161059 4.634741 5.832963 3.092273 4.093776 4.167848 4.892019 4.821638 0.000000 3.835186 5.941865 9.795664 8.695082 8.726023 3.503980 2.180292 3.983654 4.729219 1.105021 2.775292 3.489955 5.012492 2.178452 4.198214 5.129475 5.708966 7.082296 5.219351 7.901679 6.279027 7.538440 2.517163 4.282975 5.020416 5.633242 4.980097 1.771817 0.000000 3.835161 5.941873 9.795602 8.695076 8.725988 3.503977 2.180298 4.729207 3.983666 2.775283 1.105018 5.012485 3.489952 4.198225 2.178453 5.129465 5.708949 7.082265 5.219343 7.901641 6.279012 7.538409 2.517182 4.980065 5.633246 5.020406 4.283032 3.107079 2.546111 0.000000 2.505642 4.608745 8.092270 7.135187 7.062093 2.820624 2.175998 4.225763 3.365862 2.782235 1.107966 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5.667313 2.180953 3.110725 3.848845 4.829386 4.175765 5.864899 5.335895 6.055188 4.029731 4.788630 4.474927 2.517782 3.093736 4.594358 5.330653 3.856380 2.684636 6.328177 5.333939 0.000000 4.022761 4.523098 9.864452 9.620475 9.118250 3.521944 3.993437 4.751864 2.179153 5.493078 3.513234 6.069830 1.106648 6.345895 2.193162 4.457093 5.456295 6.335306 5.917409 7.459799 7.106185 7.775309 4.128545 4.851575 4.914573 2.531927 2.493544 5.732612 6.044072 4.358390 3.854146 6.915658 6.327898 1.776587 0.000000 4.290678 5.838522 9.978166 9.165557 8.998464 4.012037 3.522244 3.513566 5.496926 2.190301 4.762384 2.191169 6.364749 1.106919 6.065746 5.222429 5.871523 7.036653 5.724729 7.925830 6.779975 7.789773 3.798959 3.835429 4.364892 6.069266 5.663157 2.501235 2.539919 4.902895 4.929922 2.545463 2.495517 6.573826 7.377171 0.000000 4.312238 5.760306 10.972510 10.276332 10.015930 3.414741 2.848204 2.838932 4.635515 2.181338 4.267000 2.180098 5.620232 1.110187 5.289011 5.359779 6.371210 7.576943 6.441189 8.663345 7.683285 8.685260 2.609058 2.654615 3.846901 5.306749 4.482421 3.094731 2.499001 4.413687 4.811245 2.494311 3.092221 6.112053 6.499736 1.779949 0.000000 4.313684 5.765367 10.959524 10.255544 9.999808 3.418935 2.849713 4.641525 2.843125 4.266752 2.181509 5.624666 2.180776 5.290357 1.110218 5.360285 6.365077 7.574595 6.425067 8.656610 7.664506 8.671411 2.608154 4.489326 5.312165 3.850462 2.660814 4.811145 4.412067 2.499309 3.094651 6.505321 6.114928 3.091997 2.494248 6.271189 5.214469 0.000000 4.288406 5.839315 9.955214 9.131951 8.971125 4.012950 3.522559 5.498867 3.514699 4.762036 2.189953 6.365519 2.191059 6.065824 1.106948 5.217913 5.857912 7.028044 5.697089 7.911235 6.748548 7.765369 3.797486 5.666187 6.069973 4.364573 3.838547 4.929018 4.903683 2.540509 2.500477 7.378658 6.572634 2.493331 2.546053 6.933942 6.270668 1.779681 0.000000 4.017282 2.501758 4.861216 5.786068 4.676700 5.160374 6.412096 5.395448 5.397557 6.737967 6.737041 5.790826 5.794324 6.934403 6.936121 2.665859 2.165716 1.094290 3.439215 2.183574 3.931690 3.426726 7.263067 6.388164 4.754855 4.757396 6.390035 6.138597 7.762976 7.760959 6.135176 6.325061 5.031900 5.035458 6.329921 7.401012 7.783887 7.787793 7.400682 0.000000 2.403784 4.026664 5.781637 4.850330 4.670229 3.793496 3.931166 4.713343 4.700851 3.794454 3.776295 4.609057 4.583965 4.739701 4.713315 2.772896 2.172856 3.442968 1.092598 3.934378 2.177613 3.423987 5.043934 5.680455 5.019243 5.007706 5.670558 2.837251 4.447523 4.429677 2.812298 5.611853 3.913901 3.884118 5.584545 5.041730 5.719956 5.698278 5.006375 4.329250 0.000000 5.821786 4.944432 2.429374 3.974032 2.692570 7.220389 8.203137 7.596327 7.593849 8.283770 8.278329 7.693705 7.688431 8.632710 8.625976 4.693206 3.454859 2.191425 3.934316 1.092819 3.453165 2.170755 9.193895 8.658991 7.105485 7.102972 8.657010 7.436705 9.183768 9.177044 7.428809 8.263639 6.745991 6.739449 8.257729 8.879277 9.619432 9.614960 8.867777 2.552173 5.026860 0.000000 4.841517 5.859617 3.970350 2.424859 2.689032 6.306453 6.441014 7.118919 7.106635 6.121848 6.104528 6.839237 6.813910 6.982442 6.954967 4.747704 3.453580 3.930210 2.191808 3.452539 1.092882 2.169485 7.553142 8.141517 7.277173 7.265323 8.131230 5.055029 6.610687 6.591961 5.033917 7.722736 5.950006 5.920560 7.693146 7.024273 8.030627 8.006450 6.985333 5.024281 2.542678 4.334933 0.000000 0.5275881 0.1336337 0.1331002 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13172 LenP2D= 41924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.11740264958 -1014.19892686779 -0.081524218205 -1011.83249024757 2.366436620216 -1014.48252858768 -2.650038340106 -1014.53070973622 -0.048181148542 -1014.43390101603 0.096808720185 -1014.67938991401 -0.245488897976 -1014.68744591259 -0.008055998579 -1014.68827691605 -0.000831003463 -1014.68978180627 -0.001504890216 -1014.68986405605 -0.000082249779 -1014.68987279685 -0.000008740798 -1014.69021826240 -0.000345465554 -1014.69017650811 0.000041754292 -1014.69023129814 -0.000054790033 -1014.69023216317 -0.000000865031 -1014.69023326598 -0.000001102812 -1014.69023344954 -0.000000183560 -1014.69023345737 -0.000000007823 -1014.69023345817 -0.000000000801 -1014.69023345883 -0.000000000658 -1014.69023345887 -0.000000000046 -1014.69023346 22 1.010889663445e+03 -6.078783941671e+03 2.197306442146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05706003e+00 4.15742076e-02 7.25582704e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002638013 0.008022139 0.016991456 -0.006009484 -0.028417958 -0.061169147 0.069749033 -0.028321058 -0.060289961 0.010314195 0.040357907 0.086791881 -0.066533730 -0.009965909 -0.021954226 -0.010888474 -0.001499378 -0.003231862 -0.002861727 0.001432528 0.002818105 0.000901949 -0.000031484 -0.011901290 0.000911330 -0.008790746 -0.007852669 -0.001816102 0.002788818 0.001237125 -0.001797561 -0.001112541 0.003032325 0.001288754 0.005316728 -0.005380495 0.001210160 -0.007564565 0.000618538 0.001647325 0.009492966 0.001011876 0.001659999 -0.005295507 0.007982237 0.019763777 0.019895433 0.042934675 -0.009778218 -0.003382985 -0.007382823 0.001097130 -0.004096975 -0.008796424 -0.005737062 0.004426857 0.009485551 0.011722241 -0.003431088 -0.007280977 0.004134502 0.005522189 0.011891968 -0.006466581 -0.001021772 -0.002223380 0.004895384 -0.000122529 -0.000102365 -0.001686461 -0.000326619 0.003617786 -0.002612756 0.000169621 0.004122156 -0.002622920 0.003060468 0.002868367 -0.001716236 0.002978068 0.002094032 -0.000127959 -0.000456509 -0.000598455 -0.001536294 -0.000756267 0.001747428 -0.001523277 0.001839824 0.000570699 -0.000165124 -0.000208826 -0.000768332 -0.000184342 -0.000101169 -0.000843969 -0.000157560 0.000581612 0.000711628 -0.000174767 0.000197934 0.000948647 -0.000186558 -0.000579334 -0.000627771 0.000451474 0.001144470 -0.000221006 -0.002070581 -0.001735863 -0.000225171 -0.002080369 0.000891931 -0.001447489 0.000432884 -0.000923964 0.000736634 -0.001261488 0.000635934 0.001315044 0.001780541 -0.000797924 -0.001633976 -0.000425116 0.000976855 0.002081246 0.001098082 -0.000791310 -0.001677619 0.086791881 0.015973570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.71041425480 -1014.71043652978 -0.000022274975 -1014.71043479868 0.000001731101 -1014.71043679961 -0.000002000935 -1014.71043681963 -0.000000020023 -1014.71043684149 -0.000000021861 -1014.71043686012 -0.000000018624 -1014.71043686062 -0.000000000502 -1014.71043686065 -0.000000000029 -1014.71043686062 0.000000000032 -1014.71043686 10 1.009782501401e+03 -6.019445622261e+03 2.168416214403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812548 -18.807654 -18.807585 -18.769635 -14.218044 -10.043654 -9.987615 -9.974501 -9.956334 -9.947801 -9.947344 -9.944433 -9.942513 -9.910023 -9.899367 -9.899277 -9.896558 -9.896465 -9.896017 -9.895955 -9.895044 -9.894983 -1.116883 -1.013800 -0.961676 -0.939780 -0.828160 -0.781334 -0.755192 -0.729566 -0.716620 -0.701292 -0.679492 -0.662579 -0.648214 -0.594224 -0.584525 -0.572942 -0.552392 -0.550315 -0.532985 -0.512305 -0.500582 -0.488379 -0.475603 -0.461379 -0.446305 -0.437980 -0.436217 -0.429943 -0.421434 -0.420058 -0.411800 -0.406530 -0.396813 -0.392947 -0.382199 -0.377547 -0.371699 -0.365969 -0.354220 -0.344099 -0.340430 -0.337079 -0.323596 -0.319556 -0.318296 -0.313027 -0.294257 -0.290394 -0.285371 -0.279955 -0.276823 -0.270429 -0.267108 -0.264257 -0.263115 -0.262904 -0.249893 -0.245341 -0.232986 -0.149393 -0.091221 -0.073342 -0.011809 0.028634 0.049338 0.075257 0.076482 0.082047 0.087216 0.088762 0.102851 0.104294 0.107453 0.118298 0.128125 0.129982 0.131338 0.133654 0.134431 0.140143 0.142610 0.146734 0.154288 0.164586 0.168139 0.170314 0.172517 0.175951 0.182721 0.182764 0.188614 0.189189 0.196099 0.197909 0.202449 0.209972 0.213596 0.218889 0.220796 0.226095 0.230492 0.243358 0.245922 0.249134 0.254602 0.258947 0.272825 0.275859 0.283840 0.288313 0.300653 0.305272 0.305425 0.309665 0.310418 0.322402 0.325065 0.328327 0.336726 0.338675 0.345097 0.351500 0.355352 0.358941 0.370013 0.371954 0.380206 0.382795 0.386536 0.393049 0.407847 0.415813 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13236 0.85927 0.93896 0.94155 1.00387 1.22756 1.19073 0.22000 0.45395 0.37789 1.13252 0.85915 0.97329 0.86448 1.30841 1.02330 1.04570 0.43784 0.35499 0.25392 1.13277 0.85882 0.99211 0.93096 1.11313 1.05217 1.11894 0.31054 0.36034 0.33188 1.13277 0.85882 0.99201 0.93050 1.36623 1.00959 0.90873 0.44775 0.33771 0.21905 1.15967 0.83046 0.89544 0.64616 0.99920 0.95743 0.95025 0.16350 0.26815 0.10241 1.17460 0.81374 0.74872 0.51448 0.62097 0.92265 0.92115 -0.06184 -0.04310 -0.04849 1.17432 0.81401 0.72106 0.58196 0.89418 0.87242 0.85541 0.15541 0.01505 0.01178 1.17425 0.81414 0.71945 0.66883 0.91427 0.87101 0.89054 0.21712 0.07878 0.16225 1.17425 0.81414 0.71946 0.66872 0.91421 0.85135 0.91029 0.21760 0.08575 0.15524 1.17428 0.81417 0.72101 0.64764 0.91678 0.85655 0.88751 0.19800 0.09602 0.13668 1.17428 0.81417 0.72103 0.64762 0.91665 0.86491 0.87915 0.19763 0.08025 0.15251 1.17428 0.81423 0.72157 0.63110 0.91002 0.85867 0.88937 0.18731 0.08562 0.12695 1.17429 0.81423 0.72158 0.63103 0.91009 0.89729 0.85056 0.18734 0.15860 0.05406 1.17430 0.81424 0.72215 0.62874 0.89971 0.89996 0.85414 0.18280 0.16619 0.06377 1.17430 0.81424 0.72213 0.62867 0.89983 0.86652 0.88759 0.18349 0.09487 0.13480 1.17458 0.81386 0.80246 0.23338 0.88391 0.75404 0.82160 0.04376 0.15182 0.11286 1.17438 0.81381 0.75566 0.51092 0.89899 0.79577 0.89948 -0.07097 0.15018 -0.14922 1.17439 0.81399 0.75423 0.57718 0.91143 0.77156 0.92443 0.01349 0.20760 0.17693 1.17439 0.81395 0.75397 0.57996 0.94406 0.76855 0.89476 0.08534 0.19699 0.10150 1.17438 0.81403 0.75480 0.56864 0.95754 0.77103 0.88714 0.13317 0.19212 0.10190 1.17438 0.81403 0.75504 0.55930 0.91335 0.77897 0.92334 0.05456 0.20689 0.16899 1.17443 0.81398 0.77196 0.35993 0.79034 0.85056 0.92227 -0.08310 0.14790 -0.13650 0.51397 0.28765 0.51167 0.28249 0.51043 0.23336 0.51050 0.23358 0.51163 0.28226 0.51240 0.28032 0.51436 0.28936 0.51433 0.28930 0.51248 0.28058 0.51442 0.28268 0.51380 0.27467 0.51383 0.27483 0.51442 0.28266 0.51491 0.27834 0.51375 0.29476 0.51372 0.29451 0.51490 0.27826 0.50788 0.20941 0.51024 0.21608 0.50599 0.20356 0.50614 0.20541 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346134 -0.253607 -0.201646 -0.203159 0.027344 0.437136 -0.095603 -0.510654 -0.511023 -0.448642 -0.448192 -0.399130 -0.399055 -0.406000 -0.406451 0.207732 0.221010 -0.325237 -0.313490 -0.354742 -0.348857 0.388245 0.198376 0.205841 0.256206 0.255927 0.206109 0.207281 0.196278 0.196367 0.206943 0.202899 0.211528 0.211338 0.202913 0.206749 0.191495 0.191767 0.206840 0.282713 0.273686 0.290450 0.288448 0.00000 -2.33833703e+00 6.52923090e-02 1.21338940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9435 0.1660 0.3084 5.9538 -154.3642 -129.1507 -133.1335 -3.9515 -9.1351 -2.3290 -15.4814 9.7321 5.7493 -3.9515 -9.1351 -2.3290 -248.7549 1.2057 -4.7281 13.8427 -23.0247 -58.4901 12.4307 4.0698 -2.4316 -0.1914 -9994.7460 -1478.7401 -1419.0816 -113.7599 -317.5172 6.7503 26.0417 -108.7338 17.4651 -1620.0984 -1672.1419 -483.7903 -25.3748 -23.1049 -42.6516 0 -1014.7104369 5.383E-9 1.798E-5 -11.5100281,7.2355461,4.274482,-2.937855,-6.7917567,-1.7315294 C01 [X(C17H21N1O4)] -2.338337 0.0652923 0.1213389 @ 0.000102495 0.000000838 0.000000913 0.000000089 0.000002788 -0.000025487 0.000006651 0.000008468 0.000009051 0.000011201 -0.000003553 0.000003834 0.000019196 0.000002337 0.000006918 -0.000112021 -0.000006782 -0.000013749 0.000037794 -0.000012059 -0.000008203 0.000012629 0.000007399 -0.000000497 0.000016602 0.000000949 -0.000007397 -0.000006673 0.000003748 0.000010666 -0.000007223 -0.000009639 0.000004530 0.000002453 0.000012679 0.000007127 0.000003296 -0.000007458 -0.000007150 0.000000100 0.000001134 0.000008016 0.000004523 -0.000010307 -0.000008894 -0.000028365 0.000019177 0.000036799 0.000012337 0.000009783 0.000011381 -0.000023115 0.000010273 0.000002043 -0.000005989 -0.000010935 -0.000018829 0.000028482 0.000014093 0.000014061 0.000024953 -0.000002412 0.000002017 -0.000066563 -0.000009118 -0.000023564 -0.000011161 -0.000004468 0.000000834 0.000000930 0.000005914 0.000003057 -0.000001291 0.000010205 0.000000223 -0.000001571 0.000006043 -0.000008213 0.000000225 0.000001635 -0.000007075 -0.000002715 -0.000007057 0.000007099 -0.000000004 -0.000008841 0.000006387 0.000001174 -0.000014166 -0.000002384 -0.000000343 -0.000008914 -0.000003552 -0.000002395 0.000007623 0.000012295 -0.000005331 0.000004898 0.000010404 -0.000001968 -0.000001554 -0.000009439 0.000000541 -0.000000344 -0.000014885 -0.000001905 -0.000005434 0.000015097 -0.000000219 -0.000000790 0.000011071 0.000001280 -0.000008403 -0.000009015 0.000000476 -0.000008672 -0.000013622 0.000003421 0.000011242 -0.000005257 -0.000001933 -0.000002833 0.000005213 -0.000005092 0.000009621 -0.000002945 -0.000004972 -0.000007108 0.000001119 282.1861999999998 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000286974 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24521.inp" -scrdir="/scratch/" chk=000286974-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286974 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000341 0.000087 0.106263 0.026339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.5364562895 262 612 262 81 81 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 43 43 43 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 0 282.1861999999998 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347943 0.000000 7.329852 7.036824 0.000000 6.943295 7.396049 2.280869 0.000000 6.452757 6.531843 1.290639 1.290928 0.000000 1.533601 2.936028 8.842642 8.465420 7.985176 0.000000 2.416912 4.400197 9.524500 8.781448 8.520480 1.555680 0.000000 2.510328 3.098451 9.364886 9.163716 8.598740 1.546879 2.558843 0.000000 2.509875 3.100615 9.358342 9.153541 8.590538 1.546577 2.557448 2.578295 0.000000 2.917800 5.006022 9.392610 8.473968 8.330781 2.568628 1.547906 2.977198 3.937728 0.000000 2.915956 5.005740 9.382697 8.459686 8.318983 2.568937 1.548478 3.939197 2.976730 2.578906 0.000000 3.008478 3.924822 9.239683 8.877238 8.419501 2.575240 2.997459 1.545707 3.958144 2.552574 4.449628 0.000000 3.008229 3.927993 9.226181 8.856256 8.402645 2.575674 2.996321 3.958789 1.546016 4.448904 2.551565 5.150601 0.000000 3.547731 5.112569 9.908687 9.197290 8.944759 3.006507 2.564967 2.553448 4.442719 1.546889 3.952576 1.547075 5.367077 0.000000 3.547140 5.114961 9.893499 9.174177 8.926228 3.008270 2.565243 4.445452 2.555069 3.952125 1.546511 5.368663 1.547072 5.129615 0.000000 1.380178 1.258157 6.483584 6.503273 5.787938 2.547423 3.747286 3.093064 3.091990 4.200814 4.198034 3.642692 3.640890 4.567745 4.565670 0.000000 2.382456 2.431626 5.020574 5.019283 4.284078 3.846788 4.748283 4.446658 4.442093 4.932358 4.925541 4.654497 4.645749 5.433148 5.424114 1.504744 0.000000 3.683522 2.858230 4.180904 4.803682 3.779919 5.038453 6.093058 5.450699 5.448903 6.292582 6.288183 5.684389 5.680670 6.645437 6.640656 2.502836 1.419049 0.000000 2.763341 3.711464 4.806273 4.180722 3.781620 4.285330 4.741082 5.070848 5.061206 4.682220 4.668885 5.025859 5.006610 5.434586 5.414722 2.560362 1.419297 2.458981 0.000000 4.834257 4.264343 2.775367 3.653388 2.497120 6.281773 7.182428 6.743902 6.739975 7.241311 7.234525 6.817083 6.809047 7.666023 7.656829 3.806532 2.451804 1.406384 2.841947 0.000000 4.170890 4.880869 3.652235 2.773853 2.495964 5.691569 6.070125 6.438893 6.428721 5.886311 5.872079 6.274870 6.254123 6.636791 6.614720 3.844227 2.450242 2.837815 1.407561 2.474747 0.000000 4.999692 5.073864 2.382377 2.382638 1.487238 6.527499 7.146325 7.139851 7.132325 7.042992 7.032131 7.045909 7.030570 7.637382 7.620814 4.300792 2.796841 2.421650 2.424602 1.412563 1.412306 0.000000 3.372128 5.059247 10.600918 9.894042 9.617376 2.129998 1.113255 2.754430 2.751081 2.164943 2.164605 3.326224 3.321926 2.781870 2.779666 4.611974 5.748736 7.046835 5.835821 8.198002 7.177001 8.228288 0.000000 3.451889 3.989528 10.458653 10.235883 9.688099 2.146406 2.808506 1.109490 2.772615 3.367660 4.220368 2.178424 4.200862 2.821315 4.564008 4.107625 5.508044 6.503771 6.111571 7.819460 7.494565 8.225031 2.541229 0.000000 2.787844 2.440682 9.063036 9.132770 8.428392 2.181929 3.513761 1.103703 2.798541 3.985625 4.743417 2.201065 4.249390 3.519790 5.055765 2.848777 4.247590 5.009379 5.146219 6.360700 6.469787 6.962794 3.756094 1.780013 0.000000 2.787650 2.443678 9.056412 9.122709 8.420173 2.181954 3.512887 2.798916 1.103673 4.742928 3.984662 4.249447 2.200489 5.053930 3.520433 2.847842 4.243002 5.007589 5.136904 6.356688 6.459834 6.955235 3.753765 3.097398 2.565553 0.000000 3.451783 3.991338 10.453091 10.227170 9.681164 2.146475 2.807487 2.772974 1.109567 4.218335 3.368533 4.200522 2.178704 4.560741 2.824268 4.107028 5.504631 6.502459 6.103965 7.816311 7.486228 8.218829 2.537902 2.504498 3.097403 1.780024 0.000000 2.585553 4.762281 8.391145 7.398369 7.299749 2.857999 2.177905 3.394678 4.269822 1.108179 2.817166 2.840437 4.634152 2.182890 4.255945 3.768554 4.195937 5.560856 3.747563 6.377804 4.866766 6.062072 3.082284 4.056929 4.230124 4.956755 4.793304 0.000000 3.909006 6.077513 10.119831 9.000032 8.994185 3.518729 2.177452 3.979319 4.729450 1.107799 2.788133 3.514789 5.041321 2.192810 4.221401 5.231317 5.866135 7.252990 5.435517 8.119741 6.536093 7.785254 2.499567 4.186822 5.029940 5.639295 4.886362 1.780217 0.000000 3.906547 6.076804 10.108337 8.983936 8.980834 3.519029 2.177823 4.731235 3.979502 2.786548 1.107845 5.041894 3.514332 4.221627 2.192952 5.228083 5.858773 7.247619 5.421846 8.111807 6.520844 7.773177 2.500574 4.889322 5.640209 5.029621 4.188803 3.123592 2.536735 0.000000 2.581356 4.759288 8.378904 7.381641 7.285401 2.856316 2.177939 4.268780 3.392662 2.818251 1.108077 4.632701 2.839125 4.256087 2.182427 3.763019 4.185937 5.553772 3.729734 6.368355 4.848788 6.048281 3.081768 4.792953 4.954468 4.227137 4.056319 2.602475 3.128111 1.780220 0.000000 4.022882 4.519113 9.880690 9.645757 9.138427 3.521749 3.994954 2.178923 4.751569 3.514159 5.494347 1.106662 6.070101 2.193215 6.348154 4.458748 5.465812 6.339203 5.938810 7.468998 7.130147 7.793295 4.133781 2.493773 2.532529 4.914907 4.851740 3.855069 4.358579 6.045513 5.731381 0.000000 2.707221 3.553788 8.217243 7.885283 7.412464 2.877443 3.425022 2.182923 4.302933 2.846034 4.674162 1.107873 5.357123 2.181778 5.667482 3.113104 3.859760 4.834222 4.199133 5.874721 5.360558 6.073439 4.032683 3.093699 2.519091 4.475387 4.788411 2.686057 3.857242 5.328754 4.590957 1.776644 0.000000 2.707322 3.556727 8.201548 7.861273 7.392861 2.878119 3.424875 4.303497 2.182940 4.675250 2.845068 5.357425 1.107883 5.667313 2.180953 3.110725 3.848846 4.829387 4.175765 5.864899 5.335896 6.055189 4.029730 4.788630 4.474926 2.517782 3.093736 4.594358 5.330652 3.856380 2.684636 6.328176 5.333939 0.000000 4.022761 4.523098 9.864453 9.620476 9.118250 3.521944 3.993438 4.751864 2.179153 5.493077 3.513234 6.069829 1.106648 6.345894 2.193162 4.457094 5.456295 6.335306 5.917409 7.459799 7.106185 7.775309 4.128545 4.851575 4.914572 2.531927 2.493543 5.732613 6.044072 4.358390 3.854146 6.915657 6.327897 1.776587 0.000000 4.290678 5.838522 9.978166 9.165557 8.998464 4.012036 3.522244 3.513565 5.496926 2.190301 4.762384 2.191169 6.364749 1.106919 6.065746 5.222429 5.871523 7.036653 5.724729 7.925829 6.779975 7.789773 3.798958 3.835428 4.364892 6.069266 5.663157 2.501234 2.539919 4.902895 4.929922 2.545463 2.495516 6.573826 7.377170 0.000000 4.312238 5.760306 10.972510 10.276332 10.015930 3.414741 2.848204 2.838931 4.635515 2.181339 4.266999 2.180098 5.620232 1.110188 5.289012 5.359779 6.371210 7.576943 6.441189 8.663344 7.683285 8.685260 2.609058 2.654614 3.846900 5.306750 4.482421 3.094731 2.499002 4.413687 4.811245 2.494311 3.092221 6.112053 6.499736 1.779948 0.000000 4.313685 5.765368 10.959524 10.255544 9.999808 3.418935 2.849714 4.641526 2.843125 4.266751 2.181509 5.624665 2.180776 5.290357 1.110218 5.360285 6.365077 7.574595 6.425067 8.656609 7.664506 8.671411 2.608154 4.489326 5.312164 3.850463 2.660814 4.811146 4.412067 2.499309 3.094651 6.505321 6.114928 3.091997 2.494248 6.271189 5.214469 0.000000 4.288406 5.839316 9.955214 9.131952 8.971125 4.012950 3.522560 5.498867 3.514699 4.762036 2.189953 6.365519 2.191059 6.065824 1.106947 5.217913 5.857912 7.028044 5.697089 7.911235 6.748548 7.765369 3.797486 5.666186 6.069972 4.364573 3.838547 4.929018 4.903683 2.540509 2.500477 7.378658 6.572634 2.493331 2.546054 6.933942 6.270668 1.779680 0.000000 4.017281 2.501759 4.861216 5.786068 4.676700 5.160374 6.412096 5.395449 5.397557 6.737967 6.737040 5.790826 5.794324 6.934402 6.936121 2.665858 2.165716 1.094289 3.439214 2.183574 3.931690 3.426726 7.263067 6.388164 4.754855 4.757397 6.390035 6.138596 7.762975 7.760959 6.135175 6.325061 5.031900 5.035458 6.329921 7.401012 7.783887 7.787793 7.400682 0.000000 2.403784 4.026665 5.781637 4.850330 4.670228 3.793496 3.931166 4.713343 4.700851 3.794454 3.776295 4.609057 4.583965 4.739701 4.713315 2.772896 2.172856 3.442968 1.092598 3.934378 2.177613 3.423986 5.043934 5.680455 5.019243 5.007706 5.670558 2.837251 4.447523 4.429677 2.812297 5.611853 3.913901 3.884118 5.584545 5.041730 5.719956 5.698278 5.006375 4.329249 0.000000 5.821786 4.944433 2.429374 3.974032 2.692570 7.220390 8.203138 7.596327 7.593849 8.283770 8.278330 7.693706 7.688431 8.632709 8.625976 4.693206 3.454859 2.191426 3.934316 1.092820 3.453165 2.170755 9.193895 8.658991 7.105486 7.102973 8.657011 7.436706 9.183768 9.177045 7.428808 8.263639 6.745992 6.739450 8.257730 8.879277 9.619432 9.614960 8.867778 2.552173 5.026860 0.000000 4.841517 5.859618 3.970351 2.424859 2.689031 6.306453 6.441014 7.118919 7.106635 6.121847 6.104528 6.839238 6.813910 6.982441 6.954967 4.747704 3.453580 3.930211 2.191808 3.452539 1.092882 2.169485 7.553141 8.141516 7.277173 7.265324 8.131230 5.055029 6.610687 6.591961 5.033917 7.722736 5.950006 5.920561 7.693146 7.024273 8.030628 8.006450 6.985334 5.024281 2.542679 4.334933 0.000000 C17H21NO4 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 0 282.1861999999998 AuxInfo=1/0/N:14,15,12,13,10,11,18,19,20,21,8,9,17,7,22,16,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,19.1,20.1,21.1/rA:43OO1O1O1NCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s6;s7;s7;s8;s9;s10s12;s11s13;s1s2;s16;s17;s17;s18;s19;s5s20s21;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5275881 0.1336337 0.1331002 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= 15225 NPrTT= 77553 LenC2= 13172 LenP2D= 41924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.98D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1014.12417913795 -1014.20331934398 -0.079140206032 -1011.84996842841 2.353350915571 -1014.47097856642 -2.621010138013 -1014.49059921199 -0.019620645564 -1014.51547496137 -0.024875749381 -1014.66899858933 -0.153523627960 -1014.66665624428 0.002342345045 -1014.70449640592 -0.037840161636 -1014.71007001975 -0.005573613834 -1014.71035991055 -0.000289890802 -1014.71040288974 -0.000042979188 -1014.71040258128 0.000000308463 -1014.71037855797 0.000024023306 -1014.71041047449 -0.000031916516 -1014.71041060508 -0.000000130594 -1014.71041163968 -0.000001034599 -1014.71041188408 -0.000000244402 -1014.71041198160 -0.000000097512 -1014.71041198305 -0.000000001453 -1014.71041198322 -0.000000000167 -1014.71041198324 -0.000000000022 -1014.71041198 22 1.009782583486e+03 -6.019445414897e+03 2.168415963139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.30D+02 1.35D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.46D+02 3.18D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.20D+00 9.93D-02. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.42D-04 2.64D-03. 82 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.17D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.99D-11 7.84D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 5.30D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.169 0.240 146.666 -5.546 -2.751 196.125 469.597 -0.089 211.558 -4.453 -13.476 465.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6699.300S 2018-04-15T23:05:05.000+02:00 -18.81256 -18.80765 -18.80758 -18.76964 -14.21804 -10.04366 -9.98761 -9.97450 -9.95633 -9.94781 -9.94735 -9.94444 -9.94252 -9.91002 -9.89937 -9.89927 -9.89656 -9.89646 -9.89601 -9.89596 -9.89505 -9.89499 -1.11688 -1.01381 -0.96167 -0.93978 -0.82816 -0.78133 -0.75519 -0.72956 -0.71662 -0.70129 -0.67950 -0.66258 -0.64821 -0.59423 -0.58453 -0.57294 -0.55239 -0.55032 -0.53299 -0.51230 -0.50058 -0.48838 -0.47560 -0.46138 -0.44631 -0.43798 -0.43622 -0.42994 -0.42144 -0.42006 -0.41180 -0.40653 -0.39682 -0.39295 -0.38220 -0.37755 -0.37170 -0.36597 -0.35423 -0.34410 -0.34043 -0.33708 -0.32360 -0.31956 -0.31830 -0.31303 -0.29426 -0.29039 -0.28538 -0.27996 -0.27682 -0.27043 -0.26711 -0.26426 -0.26312 -0.26290 -0.24990 -0.24534 -0.23299 -0.14939 -0.09122 -0.07334 -0.01182 0.02863 0.04933 0.07526 0.07647 0.08204 0.08721 0.08876 0.10285 0.10429 0.10746 0.11830 0.12813 0.12998 0.13133 0.13365 0.13443 0.14014 0.14261 0.14674 0.15429 0.16458 0.16814 0.17031 0.17250 0.17594 0.18271 0.18275 0.18862 0.18918 0.19610 0.19790 0.20244 0.20997 0.21358 0.21888 0.22080 0.22609 0.23049 0.24336 0.24589 0.24903 0.25459 0.25895 0.27286 0.27586 0.28385 0.28831 0.30065 0.30527 0.30540 0.30966 0.31044 0.32240 0.32505 0.32833 0.33672 0.33868 0.34509 0.35150 0.35536 0.35889 0.37000 0.37193 0.38019 0.38281 0.38656 0.39308 0.40786 0.41581 0.42225 0.42999 0.43503 0.44861 0.45190 0.45854 0.47334 0.47513 0.48640 0.49558 0.49628 0.50179 0.50561 0.51422 0.53030 0.54329 0.54344 0.54754 0.55526 0.55900 0.58713 0.59074 0.60524 0.62027 0.63770 0.64906 0.66587 0.67251 0.67560 0.68046 0.71882 0.72190 0.74162 0.77236 0.80214 0.81089 0.81103 0.81722 0.82341 0.84082 0.85784 0.88451 0.89690 0.89703 0.92638 0.93498 0.93641 0.93773 0.99269 0.99414 0.99612 1.01035 1.02725 1.04078 1.04387 1.04675 1.06393 1.07410 1.09693 1.12006 1.12521 1.13166 1.14557 1.15788 1.16926 1.17465 1.18958 1.19063 1.20610 1.21181 1.21194 1.22307 1.26622 1.31584 1.34344 1.37657 1.39114 1.42469 1.42595 1.44069 1.45049 1.51571 1.53827 1.70599 1.73643 1.85420 22.24855 22.43748 22.46405 22.54123 22.55907 22.56577 22.59470 22.60566 22.63226 22.63711 22.66935 22.67683 22.68317 22.69024 22.69776 22.70831 22.74890 31.33449 41.44173 41.54624 41.54798 41.58788 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.346184 -0.253563 -0.201648 -0.203149 0.027318 0.437358 -0.095734 -0.510417 -0.511099 -0.448703 -0.448162 -0.399282 -0.398960 -0.405990 -0.406549 0.207620 0.220935 -0.325215 -0.313357 -0.354838 -0.348772 0.388323 0.198446 0.205809 0.256116 0.255950 0.206079 0.207291 0.196292 0.196371 0.206925 0.202897 0.211535 0.211312 0.202918 0.206768 0.191533 0.191780 0.206831 0.282705 0.273613 0.290468 0.288431 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 O O O O N C C C C C C C C C C C C C C C C C -0.346184 -0.253563 -0.201648 -0.203149 0.027318 0.437358 0.102712 -0.048492 -0.049071 -0.045121 -0.044866 0.015150 0.015271 -0.007689 -0.007938 0.207620 0.220935 -0.042510 -0.039744 -0.064370 -0.060341 0.388323 0.00000 -2.33477644e+00 1.33498919e-02 -1.90133614e-01 2.74169317e+02 2.39586544e-01 1.46666024e+02 -5.54598683e+00 -2.75123696e+00 1.96124734e+02 -14.2409 -0.0006 0.0003 0.0005 2.9389 9.4410 22.8525 26.8785 56.9124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8000 26.6300 56.6651 62.4905 70.8523 91.9453 119.6047 141.0821 141.6866 207.0545 210.0240 223.4746 249.4646 282.3588 293.0161 305.6933 306.3827 343.0511 391.2193 399.0985 410.1675 411.7676 435.5866 455.1488 490.8995 495.2235 501.5692 517.6687 532.3923 580.7827 623.9702 652.1599 665.9169 685.4410 706.7925 746.8818 764.8291 777.1319 797.2602 823.3377 830.6702 840.2150 850.6736 862.3036 874.0432 877.3061 888.1077 903.1107 933.2448 984.5710 988.4065 1001.8411 1004.5403 1012.1477 1012.9569 1034.0355 1060.6581 1074.0135 1089.4905 1094.7861 1102.9920 1106.6068 1123.7175 1130.3817 1142.9435 1146.6743 1155.9921 1157.6268 1172.4743 1213.2123 1231.2547 1238.1145 1251.2101 1259.1826 1264.4005 1288.7369 1289.0403 1304.1461 1330.2246 1330.5682 1334.8166 1336.1497 1341.7360 1347.5285 1347.7815 1349.9372 1365.4504 1366.4914 1404.8907 1412.5247 1453.6332 1455.1947 1460.6728 1462.3685 1465.1731 1466.9714 1470.3384 1472.7428 1473.7995 1583.8484 1608.1701 1610.1359 2943.4462 2964.2982 2965.0230 2974.5741 2975.7316 2979.0501 2982.5482 2983.8303 2985.2459 3026.5702 3029.8787 3034.4138 3037.9352 3045.4883 3047.6524 3063.8072 3068.4287 3164.4567 3174.5409 3187.4166 3192.3495 5.0383 5.3838 5.3028 6.3546 5.4642 9.4495 3.4532 3.9084 2.7861 3.7328 2.9912 6.3021 4.2642 4.6993 2.2295 3.0723 3.4596 1.9414 4.3291 3.4152 2.8970 3.1151 2.6859 4.0526 5.4563 2.4460 3.1289 2.6465 3.5224 2.0890 7.1270 6.1243 6.6369 3.8986 5.4555 2.6939 5.0823 8.5394 1.5111 7.1740 1.9708 2.6814 1.7955 1.2549 2.2439 1.5024 1.6652 2.5120 1.4995 2.2255 1.9001 1.3491 3.2428 1.3637 1.4427 2.4624 1.5859 3.7881 3.1960 1.3955 1.8078 1.3526 3.3026 1.4916 2.3122 2.0258 1.3250 1.8498 1.2265 6.9816 1.3553 2.5098 1.7333 1.2074 1.4494 1.2600 1.2080 1.6413 1.4259 1.4453 1.3285 1.5056 1.4808 1.5382 1.5586 1.4297 1.5358 6.8870 8.1707 4.7050 1.0820 1.0883 1.0873 1.1048 1.0832 1.0844 1.0936 2.1376 1.1560 9.3057 6.7635 8.5279 1.0810 1.0629 1.0633 1.0609 1.0666 1.0613 1.0660 1.0620 1.0613 1.0979 1.0961 1.1005 1.1011 1.1024 1.1015 1.0962 1.0961 1.0900 1.0889 1.0957 1.0973 0.0015 0.0022 0.0100 0.0146 0.0162 0.0471 0.0291 0.0458 0.0330 0.0943 0.0777 0.1854 0.1564 0.2207 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