Gaussian 09 GINC-KIMIK2063 CBGUSER 000298033 EM64L-G09RevD.01 21-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 366.2164999999997 0 1 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28863.inp" -scrdir="/scratch/" chk=000298033.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 000298033 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 10 12 9 14 11 35 12 15 13 16 14 16 14 18 39 10 11 29 13 30 12 31 32 33 34 36 37 38 17 19 20 21 22 23 40 24 41 25 42 26 43 27 44 27 45 28 46 28 47 48 49 1.4546 1.4385 1.4534 1.3963 1.4145 0.9832 1.4193 1.4453 1.4483 1.3912 1.2113 1.2086 1.392 1.4346 1.0265 1.5461 1.5491 1.1147 1.5331 1.1135 1.5517 1.1178 1.103 1.1078 1.1047 1.0956 1.093 1.0964 1.4779 1.4058 1.4022 1.4096 1.4042 1.3951 1.0925 1.3978 1.0976 1.3953 1.0872 1.3962 1.094 1.4008 1.089 1.398 1.0895 1.3991 1.0902 1.3983 1.0904 1.0902 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 11 12 13 14 14 18 2 2 2 10 10 11 1 1 1 9 9 13 3 3 3 9 9 12 1 1 1 4 4 11 5 5 5 10 10 33 2 2 6 4 4 4 36 36 37 5 5 7 16 16 19 8 8 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 14 35 15 16 18 39 39 10 11 29 11 29 29 9 13 30 13 30 30 9 12 31 12 31 31 4 11 32 11 32 32 10 33 34 33 34 34 6 8 8 36 37 38 37 38 38 7 17 17 19 20 20 21 22 22 23 40 40 24 41 41 25 42 42 26 43 43 27 44 44 27 45 45 28 46 46 28 47 47 24 48 48 26 49 49 110.7994 116.7875 111.7251 114.6172 117.5425 124.6051 117.6775 117.7132 105.8681 106.3558 110.1545 106.3577 114.1434 113.3956 106.4788 103.8717 107.608 114.1147 111.3432 112.7296 112.4959 111.2342 103.9358 104.7872 112.3537 112.2475 109.1209 107.3223 105.16 104.6359 112.6703 117.6707 108.5429 110.695 103.0558 111.405 112.8529 109.9796 123.3381 106.294 130.367 110.0525 109.9487 102.4261 111.6595 111.0924 111.2882 120.5249 109.9625 129.5056 118.0777 121.4442 120.4748 116.9659 122.1547 120.8791 119.5899 119.7241 120.6855 119.5176 120.0662 120.4119 119.0009 121.0867 119.9124 118.9955 120.7596 120.2448 120.0128 119.9615 120.0254 120.1059 119.6515 120.2424 120.6089 119.494 119.897 120.7179 119.3623 119.9197 120.2973 119.7751 119.9274 119.7976 120.0649 120.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 14 14 14 9 9 35 35 35 15 15 15 12 12 12 16 16 16 13 13 18 18 39 39 14 14 39 39 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 1 1 1 9 9 9 30 30 30 3 3 3 9 9 9 31 31 31 5 5 7 7 16 16 20 20 16 16 19 19 8 8 22 22 8 8 21 21 17 17 40 40 17 17 41 41 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 12 12 12 9 9 9 14 14 11 11 11 12 12 12 15 15 15 13 13 13 16 16 14 14 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 9 13 30 4 11 32 10 11 29 6 8 9 12 31 1 11 32 36 37 38 10 33 34 7 17 2 6 2 6 21 22 21 22 1 13 30 1 13 30 1 13 30 3 12 31 3 12 31 3 12 31 5 33 34 5 33 34 5 33 34 1 4 32 1 4 32 1 4 32 19 20 19 20 23 40 23 40 24 41 24 41 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 28 46 28 46 28 47 28 47 24 48 24 48 23 48 23 48 26 49 26 49 25 49 25 49 19.8314 140.623 -99.6461 91.2755 -21.5711 -147.6216 -127.0064 120.1286 -3.1377 2.1934 -178.1255 -55.3767 61.8355 -177.1724 61.7243 176.3217 -54.6846 -55.4138 67.9855 -173.6243 -91.6795 30.8822 148.4339 -2.2878 178.5873 -179.3517 0.2985 -0.1064 179.5439 178.2975 -1.8988 -0.9476 178.8561 -122.7958 123.2293 -5.7773 -9.932 -123.907 107.0864 115.8752 1.9002 -127.1064 -128.8761 110.1426 -11.9944 118.597 -2.3843 -124.5213 -7.663 -128.6442 109.2188 -165.8524 72.0173 -52.2786 -50.3429 -172.4732 63.2309 77.9621 -44.1681 -168.4641 -107.706 136.4397 10.5141 14.1049 -101.7494 132.325 136.3111 20.4569 -105.4687 157.1515 -23.5094 -21.8715 157.4676 179.8151 0.0493 0.4694 -179.2964 -179.6462 -0.393 -0.3228 178.9304 179.7767 -0.2571 -0.0296 179.9365 -179.7514 0.1632 0.0447 179.9594 -0.2622 179.9052 179.5013 -0.3313 -0.0303 179.7919 -179.2808 0.5414 0.0038 179.9999 -179.9627 0.0333 -0.0344 179.9052 -179.9494 -0.0099 -0.0881 -179.924 179.7443 -0.0916 0.236 -179.9284 -179.5852 0.2505 0.0063 -179.9698 -179.9897 0.0342 0.0092 179.9853 -179.93 0.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18239 LenP2D= 55014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.31D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00123 0.00329 0.00458 0.00739 0.00844 0.01075 0.01183 0.01364 0.01436 0.01500 0.01755 0.01771 0.01811 0.01955 0.02030 0.02053 0.02061 0.02083 0.02095 0.02103 0.02106 0.02108 0.02112 0.02116 0.02118 0.02121 0.02126 0.02129 0.02142 0.02370 0.02656 0.03090 0.03679 0.04328 0.04885 0.05062 0.05494 0.05534 0.05820 0.05996 0.06168 0.06350 0.06748 0.06877 0.07612 0.08224 0.08994 0.10050 0.10571 0.10604 0.11323 0.13462 0.14021 0.15254 0.15740 0.15946 0.15993 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16011 0.16036 0.16053 0.16084 0.16275 0.16512 0.18873 0.20032 0.21956 0.21997 0.22000 0.22014 0.22470 0.22959 0.23472 0.23664 0.24560 0.24877 0.24979 0.25085 0.25143 0.25684 0.26260 0.26682 0.27442 0.28251 0.29826 0.31544 0.31845 0.32143 0.32351 0.32862 0.33172 0.33229 0.33906 0.34082 0.34148 0.34278 0.34448 0.34520 0.34550 0.34768 0.34787 0.34796 0.34877 0.34937 0.35087 0.35129 0.35206 0.36011 0.37990 0.38847 0.39607 0.40939 0.41360 0.41394 0.41464 0.41696 0.42248 0.43149 0.43496 0.44462 0.45051 0.45201 0.45534 0.45776 0.45863 0.45975 0.46303 0.46434 0.46997 0.48950 0.50777 0.51656 0.90242 1.00035 RFO step: Lambda=-1.60059523D-08. 1 2 0.00082274 0.00000027 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.82332 2.79724 2.78932 2.67911 2.76999 1.87696 2.71909 2.78366 2.79621 2.66320 2.37224 2.37093 2.60867 2.68998 1.93294 2.94377 2.94114 2.08674 2.89231 2.08825 2.91161 2.07460 2.09252 2.08512 2.08672 2.08863 2.09583 2.07881 2.81363 2.68398 2.68436 2.68435 2.68301 2.66298 2.06942 2.66648 2.06740 2.66312 2.07401 2.66768 2.06361 2.67613 2.06988 2.67426 2.06984 2.67289 2.07019 2.67139 2.07088 2.07106 2.06912 1.85982 2.03742 1.89623 1.97575 2.05413 2.23239 2.00113 2.04966 1.90378 1.92271 1.89221 1.83285 1.97683 1.93489 1.84586 1.85084 1.91675 2.01192 1.90272 1.93191 1.94390 1.92648 1.84819 1.80963 1.96152 1.97660 1.96762 1.80238 1.84071 1.89414 1.95831 1.99587 1.86697 1.91897 1.86994 1.94728 1.94022 1.91818 2.17633 1.86820 2.23864 1.93604 1.93283 1.84452 1.90993 1.92395 1.91584 2.14131 1.94528 2.19659 2.05458 2.13120 2.09737 2.04515 2.14585 2.09216 2.09379 2.07175 2.11765 2.08539 2.09527 2.10250 2.09745 2.09263 2.09310 2.08017 2.09000 2.11300 2.09340 2.09374 2.09604 2.10063 2.08641 2.09613 2.10005 2.08478 2.09835 2.11611 2.07575 2.09132 2.09578 2.09337 2.09403 2.08043 2.10028 2.10248 0.46585 2.61039 -1.58479 1.34634 -0.69433 -2.79435 -2.11403 2.16599 0.04590 0.01214 -3.13422 -1.14592 0.85438 2.99993 1.15577 3.14124 -0.91945 -1.06498 1.05932 3.13305 -2.17077 -0.05349 2.03048 -0.02703 3.11649 3.13455 -0.01204 -0.00915 3.12744 3.08600 -0.06358 -0.05343 3.08017 -2.11364 2.13105 -0.05360 -0.05311 -2.09161 2.00693 2.06060 0.02210 -2.16255 -2.51879 1.69273 -0.44814 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0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00037 -0.00039 -0.00043 0.00023 0.00020 0.00024 0.00010 0.00016 0.00014 -0.00027 -0.00024 0.00007 0.00011 0.00011 -0.00003 -0.00005 -0.00004 0.00056 0.00058 0.00058 0.00085 0.00084 0.00083 -0.00023 -0.00024 -0.00030 -0.00027 -0.00018 -0.00015 0.00043 0.00053 0.00031 0.00041 0.00053 0.00056 0.00056 0.00041 0.00045 0.00044 0.00047 0.00051 0.00050 -0.00029 -0.00032 -0.00032 -0.00026 -0.00029 -0.00028 -0.00029 -0.00032 -0.00031 -0.00008 -0.00014 -0.00009 -0.00009 -0.00015 -0.00010 -0.00005 -0.00011 -0.00007 -0.00002 0.00001 -0.00002 0.00004 0.00007 0.00003 0.00000 0.00003 0.00000 -0.00028 -0.00030 -0.00028 -0.00031 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00010 0.00001 0.00007 0.00012 0.00014 0.00002 0.00004 -0.00011 -0.00017 -0.00002 -0.00007 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00005 0.00006 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 2.82330 2.79723 2.78930 2.67913 2.77001 1.87696 2.71909 2.78367 2.79617 2.66319 2.37222 2.37091 2.60868 2.69000 1.93294 2.94375 2.94115 2.08674 2.89234 2.08826 2.91159 2.07459 2.09252 2.08512 2.08671 2.08863 2.09583 2.07881 2.81365 2.68397 2.68437 2.68435 2.68302 2.66299 2.06943 2.66647 2.06740 2.66312 2.07401 2.66768 2.06361 2.67612 2.06988 2.67426 2.06984 2.67289 2.07019 2.67139 2.07088 2.07106 2.06912 1.85993 2.03741 1.89623 1.97574 2.05409 2.23246 2.00109 2.04964 1.90380 1.92261 1.89224 1.83284 1.97684 1.93494 1.84587 1.85080 1.91676 2.01192 1.90276 1.93189 1.94395 1.92648 1.84817 1.80963 1.96148 1.97661 1.96759 1.80236 1.84073 1.89418 1.95833 1.99584 1.86711 1.91899 1.86987 1.94720 1.94021 1.91820 2.17628 1.86819 2.23870 1.93603 1.93281 1.84453 1.90996 1.92394 1.91583 2.14128 1.94535 2.19656 2.05453 2.13125 2.09736 2.04511 2.14589 2.09215 2.09380 2.07175 2.11763 2.08539 2.09528 2.10250 2.09745 2.09264 2.09310 2.08017 2.09000 2.11300 2.09339 2.09374 2.09605 2.10064 2.08642 2.09611 2.10005 2.08478 2.09835 2.11611 2.07575 2.09131 2.09578 2.09338 2.09403 2.08042 2.10028 2.10248 0.46547 2.61000 -1.58522 1.34657 -0.69413 -2.79411 -2.11393 2.16615 0.04604 0.01187 -3.13446 -1.14585 0.85449 3.00004 1.15575 3.14119 -0.91949 -1.06442 1.05991 3.13363 -2.16992 -0.05265 2.03131 -0.02727 3.11625 3.13425 -0.01231 -0.00933 3.12729 3.08644 -0.06305 -0.05312 3.08058 -2.11311 2.13161 -0.05304 -0.05270 -2.09116 2.00737 2.06107 0.02260 -2.16205 -2.51908 1.69241 -0.44846 1.71647 -0.35523 -2.49610 -0.42459 -2.49629 1.64603 -3.07791 1.10594 -1.04197 -1.04224 -3.14157 0.99371 1.12724 -0.97209 -3.12000 -1.44404 2.74730 0.54643 0.63966 -1.45219 2.63013 2.77049 0.67864 -1.52222 3.09397 -0.05703 -0.04563 3.08656 3.13399 -0.00666 0.00162 -3.13904 -3.12922 0.00540 0.00274 3.13736 3.13482 -0.00856 0.00087 3.14068 -3.13421 0.00255 -0.00072 3.13604 -0.00396 3.13957 3.13667 -0.00299 -0.00477 3.13214 -3.13936 -0.00245 -0.00007 3.14108 -3.13988 0.00128 -0.00023 3.13738 -3.13692 0.00068 0.00195 -3.13738 -3.14158 0.00227 0.00245 -3.14140 -3.13443 0.00490 -0.00086 -3.14085 3.14117 0.00118 0.00102 3.14101 -3.13655 0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003011 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.044686e-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 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 13 13 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 10 12 9 14 11 35 12 15 13 16 14 16 14 18 39 10 11 29 13 30 12 31 32 33 34 36 37 38 17 19 20 21 22 23 40 24 41 25 42 26 43 27 44 27 45 28 46 28 47 48 49 1.494 1.4802 1.476 1.4177 1.4658 0.9932 1.4389 1.4731 1.4797 1.4093 1.2553 1.2546 1.3804 1.4235 1.0229 1.5578 1.5564 1.1043 1.5305 1.1051 1.5408 1.0978 1.1073 1.1034 1.1042 1.1053 1.1091 1.1001 1.4889 1.4203 1.4205 1.4205 1.4198 1.4092 1.0951 1.411 1.094 1.4093 1.0975 1.4117 1.092 1.4161 1.0953 1.4152 1.0953 1.4144 1.0955 1.4136 1.0959 1.096 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 11 12 13 14 14 18 2 2 2 10 10 11 1 1 1 9 9 13 3 3 3 9 9 12 1 1 1 4 4 11 5 5 5 10 10 33 2 2 6 4 4 4 36 36 37 5 5 7 16 16 19 8 8 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 14 35 15 16 18 39 39 10 11 29 11 29 29 9 13 30 13 30 30 9 12 31 12 31 31 4 11 32 11 32 32 10 33 34 33 34 34 6 8 8 36 37 38 37 38 38 7 17 17 19 20 20 21 22 22 23 40 40 24 41 41 25 42 42 26 43 43 27 44 44 27 45 45 28 46 46 28 47 47 24 48 48 26 49 49 106.5598 116.7358 108.6458 113.2023 117.693 127.9067 114.6561 117.4371 109.0786 110.1633 108.4158 105.0146 113.264 110.8608 105.7598 106.0452 109.8219 115.2746 109.0178 110.6902 111.3775 110.379 105.8935 103.6841 112.3869 113.251 112.7363 103.269 105.4648 108.5261 112.2032 114.3552 106.9697 109.9491 107.1399 111.5709 111.1665 109.9038 124.6946 107.0401 128.2647 110.9267 110.7428 105.6833 109.431 110.2345 109.7693 122.6879 111.4565 125.8555 117.7186 122.109 120.1702 117.1784 122.948 119.872 119.9653 118.7025 121.3322 119.4843 120.0499 120.4646 120.175 119.899 119.9259 119.1851 119.7484 121.0659 119.9427 119.9627 120.0945 120.3574 119.5427 120.0994 120.3241 119.449 120.2268 121.2441 118.9315 119.824 120.0794 119.9413 119.9792 119.1996 120.3371 120.4632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 14 14 14 9 9 35 35 35 15 15 15 12 12 12 16 16 16 13 13 18 18 39 39 14 14 39 39 2 2 2 11 11 11 29 29 29 2 2 2 10 10 10 29 29 29 1 1 1 9 9 9 30 30 30 3 3 3 9 9 9 31 31 31 5 5 7 7 16 16 20 20 16 16 19 19 8 8 22 22 8 8 21 21 17 17 40 40 17 17 41 41 18 18 42 42 18 18 43 43 19 19 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 12 12 12 9 9 9 14 14 11 11 11 12 12 12 15 15 15 13 13 13 16 16 14 14 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 9 13 30 4 11 32 10 11 29 6 8 9 12 31 1 11 32 36 37 38 10 33 34 7 17 2 6 2 6 21 22 21 22 1 13 30 1 13 30 1 13 30 3 12 31 3 12 31 3 12 31 5 33 34 5 33 34 5 33 34 1 4 32 1 4 32 1 4 32 19 20 19 20 23 40 23 40 24 41 24 41 25 42 25 42 26 43 26 43 27 44 27 44 27 45 27 45 28 46 28 46 28 47 28 47 24 48 24 48 23 48 23 48 26 49 26 49 25 49 25 26.6911 149.5642 -90.8019 77.1396 -39.7824 -160.1046 -121.125 124.1023 2.63 0.6958 -179.5776 -65.6566 48.9523 171.8833 66.221 179.9798 -52.6807 -61.0189 60.6948 179.5107 -124.3761 -3.065 116.3377 -1.549 178.5619 179.5965 -0.6898 -0.5243 179.1894 176.8149 -3.6431 -3.0614 176.4806 -121.1024 122.0999 -3.0709 -3.0427 -119.8404 114.9888 118.0637 1.266 -123.9048 -144.3158 96.9864 -25.6767 98.3613 -20.3365 -142.9996 -24.3107 -143.0085 94.3284 -176.3469 63.3735 -59.6951 -59.7107 -179.9903 56.9411 64.5891 -55.6905 -178.7591 -82.7364 157.4079 31.3097 36.6473 -83.2083 150.6935 158.737 38.8814 -87.2168 177.287 -3.2506 -2.5979 176.8645 179.5668 -0.3812 0.0935 -179.8546 -179.2929 0.3039 0.1567 179.7535 179.6054 -0.498 0.0486 179.9452 -179.5705 0.1558 -0.0404 179.6859 -0.2274 179.8841 179.7193 -0.1692 -0.2734 179.4575 -179.8685 -0.1375 -0.0036 179.9715 -179.9002 0.0749 -0.0127 179.7585 -179.7352 0.036 0.1116 -179.7577 -180.0001 0.1305 0.1408 -179.9899 -179.5886 0.2807 -0.0488 -179.957 179.9764 0.0681 0.0573 179.9654 -179.7119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.2164999999997 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.400548 0.000000 3.307168 3.491229 0.000000 2.328348 3.531142 3.481004 0.000000 3.623167 3.537374 4.790178 5.495446 0.000000 5.086530 2.296902 4.221783 5.646979 3.579922 0.000000 4.484625 4.480532 6.589036 6.180715 2.259238 4.977977 0.000000 5.595642 2.231116 5.320782 5.414401 4.929459 2.364052 5.470934 0.000000 2.404602 1.453406 2.465239 3.206735 2.880273 2.732315 4.338163 3.591125 0.000000 1.454615 2.394062 3.484829 3.095906 2.420789 3.889264 3.360959 4.481742 1.546071 0.000000 2.409645 2.404201 1.414512 2.352685 4.275198 3.831822 5.718430 4.435805 1.549111 2.477725 0.000000 1.438513 3.343689 2.449203 1.419278 4.612939 5.119785 5.701089 5.495484 2.456544 2.381448 1.551718 0.000000 2.352762 3.558148 4.255772 4.485893 1.448339 4.337949 2.686195 5.417313 2.584070 1.533067 3.645991 3.544097 0.000000 4.667181 1.396303 4.210234 4.885859 3.814359 1.211250 4.829260 1.391975 2.427195 3.503417 3.459488 4.632810 4.313463 0.000000 2.845077 4.755623 4.734301 1.445306 6.273353 6.936474 6.608291 6.587373 4.418136 3.879064 3.707071 2.410851 5.089272 6.141941 0.000000 4.507228 4.061684 6.018911 6.240532 1.391181 4.078647 1.208617 4.999905 3.837983 3.223565 5.320121 5.588650 2.428267 4.177838 6.898687 0.000000 5.784453 4.651355 6.734391 7.374451 2.350182 3.937036 2.432582 5.026113 4.633400 4.419702 6.170487 6.714795 3.704982 4.303363 8.171924 1.477877 0.000000 6.993055 3.620380 6.496671 6.827492 5.891198 3.002301 6.347948 1.434573 4.896902 5.817614 5.757931 6.900639 6.598643 2.502744 8.001216 5.803502 5.484440 0.000000 6.967787 5.878419 8.131072 8.562062 3.615718 5.170068 2.953009 5.983276 5.975909 5.631941 7.518639 7.981952 4.862508 5.478708 9.255954 2.473117 1.405846 6.245369 0.000000 6.080508 4.445788 6.298599 7.501278 2.734539 3.077117 3.637518 4.596782 4.454530 4.704369 5.932450 6.770282 4.163102 3.773906 8.495527 2.512469 1.402230 4.889273 2.437663 0.000000 7.923664 4.626912 7.618088 7.495541 7.058958 4.388652 7.200576 2.424689 6.014532 6.812564 6.770214 7.795223 7.692684 3.738065 8.559847 6.824579 6.533972 1.409647 7.122208 6.089465 0.000000 7.625341 4.325122 6.789881 7.723318 6.001550 2.887745 6.705440 2.484722 5.355302 6.381528 6.295906 7.575128 6.923649 2.972974 8.971855 5.956903 5.339284 1.404173 6.063734 4.457283 2.447563 0.000000 8.190251 6.749576 9.004097 9.699070 4.743007 5.643599 4.336308 6.494808 6.946300 6.814455 8.486171 9.110611 6.089686 6.097884 10.484435 3.757865 2.420656 6.460643 1.395084 2.805900 7.291291 6.029107 0.000000 7.455135 5.552362 7.400265 8.782030 4.115817 3.828245 4.827854 5.249495 5.697448 6.075186 7.126375 8.076441 5.551792 4.633428 9.823860 3.785127 2.419019 5.164797 2.803936 1.397841 6.287951 4.414684 2.427515 0.000000 9.266483 5.935867 8.811503 8.877020 8.131545 5.354782 8.244872 3.705910 7.278311 8.111068 8.057718 9.145550 8.893970 4.913878 9.952729 7.819480 7.318803 2.416827 7.748306 6.783528 1.395278 2.806812 7.679994 6.706183 0.000000 9.016078 5.706617 8.114685 9.068434 7.243750 4.227801 7.821523 3.744823 6.750306 7.757101 7.668358 8.961231 8.245952 4.366822 10.305765 7.084026 6.288226 2.412834 6.799874 5.384773 2.804465 1.396202 6.508336 5.014719 2.420170 0.000000 8.400939 6.609401 8.682536 9.796133 4.940963 5.080109 5.106790 6.169135 6.827411 7.001070 8.314469 9.151254 6.376094 5.736251 10.738827 4.267421 2.789984 5.964546 2.421491 2.422594 6.897254 5.264258 1.400830 1.398039 7.173373 5.640806 0.000000 9.757956 6.393748 9.036252 9.586691 8.218530 5.296699 8.527941 4.224828 7.599769 8.529940 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3.769064 1.104246 4.784507 5.627465 3.144991 4.347361 7.197999 5.542902 4.691921 8.381110 7.435513 6.749488 6.073087 9.589233 8.780101 6.975076 9.775808 2.657052 3.104618 4.627198 4.266515 1.807331 0.000000 2.668093 4.109265 0.993245 3.947596 4.415881 4.922681 6.200443 6.193073 2.717987 3.088564 2.016458 2.562908 3.447616 4.969514 4.955202 5.736960 6.752632 7.445064 8.088586 6.669069 8.599554 7.774022 9.165775 7.946625 9.862755 9.156448 9.104549 10.120456 2.719786 4.139889 2.882900 2.594496 4.204893 2.822741 0.000000 2.685053 4.673970 5.170213 2.134128 5.741344 6.911080 6.317634 6.494106 4.390845 3.533126 4.130811 2.723885 4.648597 6.058871 1.105256 6.438614 7.644865 7.872645 8.633805 8.049976 8.371004 8.916645 9.842293 9.334466 9.769599 10.236634 10.157955 10.631752 5.425542 3.240134 4.603773 3.028950 4.531722 5.212206 5.067891 0.000000 3.420019 5.321663 4.978014 2.134746 6.942754 7.571751 7.844999 7.167850 4.968747 4.551507 4.128191 2.720334 5.769675 6.727685 1.109065 7.850755 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5.072096 6.880495 9.306153 2.662885 2.170355 7.901334 1.095092 3.444752 8.716760 7.896216 2.188598 3.923630 9.451161 8.704240 3.447938 9.451749 6.654711 5.843586 9.095145 9.295755 4.816495 5.686818 8.376819 8.573349 10.164026 9.744957 7.810761 0.000000 5.642284 3.889511 5.815175 6.704341 2.408780 2.459951 4.030469 4.056104 3.920297 4.202262 5.404401 6.251690 3.784409 3.182398 7.776265 2.777574 2.184288 4.488627 3.453105 1.094022 5.730497 4.208361 3.932079 2.180197 6.557840 5.287067 3.445391 6.376652 3.299938 4.307817 5.873988 7.192779 4.528637 4.148514 5.788545 7.527226 8.606636 8.220624 4.792393 4.344373 0.000000 7.758386 4.580280 8.041490 6.614881 7.185970 4.925741 8.533631 2.636657 6.051373 6.750707 6.815501 7.387689 7.749386 4.013996 7.496051 7.690941 7.428761 2.185551 8.263070 6.696997 1.097521 3.452232 8.427723 6.899523 2.175732 3.913184 7.788815 3.442659 6.417426 6.136400 6.366162 8.405730 8.377036 8.478047 8.626045 7.800354 8.454757 7.087379 2.329990 8.964030 6.248119 0.000000 7.354850 4.177233 6.622054 7.333446 5.439056 2.252698 7.313015 2.746908 4.992427 6.066566 6.054802 7.262842 6.427470 2.761485 8.639134 6.102850 5.481447 2.178741 6.513040 4.180723 3.446171 1.092017 6.497549 4.162868 3.928020 2.185474 5.445577 3.454310 4.529988 6.054196 5.872391 8.229768 7.353875 6.737938 7.102565 8.805635 9.466680 8.790796 3.755949 7.501813 3.501460 4.352215 0.000000 9.327762 8.319729 10.460571 10.650940 5.823225 7.346904 4.966276 8.096102 8.442976 7.997895 9.976800 10.367389 7.123170 7.760344 11.277399 4.663631 3.443165 8.100933 2.174249 3.933398 8.793519 7.790798 1.095332 3.445646 9.167121 8.215258 2.181927 8.898587 8.065388 7.710617 10.586263 11.286907 7.101817 7.679036 10.178207 10.658148 12.207347 11.603629 8.614137 2.525723 5.027411 9.243498 7.487575 0.000000 8.111630 5.878937 8.088410 8.937008 4.812812 3.998623 5.848877 5.114944 6.242635 6.646735 7.683521 8.631834 6.251257 4.769575 10.026595 4.713387 3.437648 4.806811 3.924090 2.171372 5.824052 3.985526 3.445807 1.095312 6.122984 4.420856 2.181070 5.508988 5.602901 6.598145 7.965915 9.605333 6.890641 6.602319 8.160478 9.811517 10.919497 10.330510 5.986552 5.018898 2.505804 6.619270 3.448900 4.351200 0.000000 10.111408 6.791730 10.145265 9.078979 9.013502 6.463500 10.288064 4.595196 8.213771 8.992517 9.049222 9.776605 9.815875 5.898680 9.990733 9.363688 8.759330 3.441876 9.385256 7.843662 2.168917 3.931500 9.179866 7.596851 1.095498 3.436125 8.309492 2.181939 8.370445 8.419902 8.559251 10.795010 10.471849 10.503855 10.756714 10.283580 10.940987 9.564346 4.658155 10.198092 7.553410 2.495398 5.023475 9.866639 7.082112 0.000000 9.810492 6.529316 9.068186 9.618669 7.698226 4.755752 9.304776 4.657544 7.472706 8.495657 8.496287 9.687602 8.815208 5.130707 10.878026 8.114102 7.185244 3.431137 7.890297 5.846433 3.911508 2.165755 7.447915 5.238760 3.433886 1.095860 6.167102 2.177199 7.034103 8.363609 8.203177 10.664168 9.678198 9.163693 9.585382 11.069036 11.744524 10.889143 5.509580 8.942439 5.505608 5.009029 2.505430 8.244667 4.269973 4.345096 0.000000 9.665968 7.850704 10.160457 10.685233 6.102356 6.320545 6.201650 7.122505 8.182323 8.207981 9.706925 10.428408 7.570883 6.914440 11.574287 5.409404 3.921405 6.771649 3.438410 3.443255 7.495664 6.113100 2.180797 2.180315 7.617094 6.268763 1.095959 7.043133 7.647280 8.002062 10.112328 11.407731 7.904911 8.030542 10.082141 11.172110 12.521429 11.846417 7.841563 4.356097 4.349342 8.188560 5.812142 2.512384 2.512097 8.386101 6.085587 0.000000 10.985681 7.564995 10.587419 10.354679 9.237876 6.414564 10.631370 5.354264 8.797432 9.722165 9.753091 10.753504 10.272605 6.333532 11.460555 9.554519 8.668692 3.932337 9.233026 7.506569 3.442219 3.452650 8.752505 6.908703 2.182648 2.183280 7.603006 1.094930 8.631571 9.347800 9.327022 11.769919 11.035381 10.804679 11.173469 11.707024 12.386826 11.229184 5.862586 10.198815 7.271064 4.347507 4.358627 9.418744 6.118173 2.518970 2.513777 7.439303 0.000000 0.1712921 0.1273270 0.0824189 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= 309 309 309 310 310 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 17950 LenP2D= 53899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 305 306 306 306 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1353.85150062179 -1353.78704262050 0.064458001287 -1354.18901933827 -0.401976717767 -1354.22783918317 -0.038819844902 -1354.33397678593 -0.106137602766 -1354.33860409999 -0.004627314059 -1354.33923171722 -0.000627617224 -1354.33937337201 -0.000141654796 -1354.33939924702 -0.000025875011 -1354.33948268672 -0.000083439697 -1354.33949412624 -0.000011439518 -1354.33949180845 0.000002317795 -1354.33949462442 -0.000002815972 -1354.33949469120 -0.000000066786 -1354.33949469239 -0.000000001188 -1354.33949469265 -0.000000000256 -1354.33949469264 0.000000000007 -1354.33949469 17 1.349414312239e+03 -8.479821462584e+03 3.119788083699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 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. 1.13865699e-01 2.10796955e-02 -2.68209244e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014902381 -0.015903367 0.010678885 0.001907842 0.001958901 -0.010481924 -0.001346537 0.014188429 0.031905341 0.005629372 0.018437734 -0.004821827 0.010076191 0.005573511 0.016561501 0.028561265 -0.010865030 0.055163826 -0.020318086 -0.034363976 -0.059007847 0.011733076 -0.000312773 0.007980587 -0.003656395 0.000134899 -0.009916135 -0.003054678 -0.008437613 0.000105769 -0.007066095 0.000468921 -0.003764712 0.008011763 0.006036908 -0.009973359 -0.004624251 -0.004454171 -0.000132044 -0.019759785 0.019070260 -0.061619355 0.005326949 0.003655404 -0.008188823 0.020403727 0.024509909 0.044407975 -0.005041218 -0.005008450 -0.006171981 -0.021494280 -0.003833056 -0.004345465 -0.002766848 -0.005833903 -0.007511106 -0.007556337 0.010630250 0.009067746 -0.001275538 -0.000573281 0.000890829 -0.001913571 -0.004766715 0.012862762 0.005861791 -0.007555660 -0.003664907 0.001421895 0.007273762 0.005464982 0.003405545 0.004400850 -0.010137160 0.005878484 -0.000449329 0.005633181 0.011676092 -0.001160972 0.002760859 0.011321800 0.003101041 -0.000581548 -0.004231600 0.002352674 -0.005443746 0.006247384 -0.000465290 0.007505337 -0.002876717 -0.014153617 -0.000457287 -0.001378490 0.005416006 0.004590101 0.000211577 0.003065215 0.000637645 -0.004879400 0.004253129 -0.004053919 -0.001339549 -0.004747732 0.003272087 -0.003100177 -0.005969869 -0.002297327 -0.010813988 -0.000160865 0.001553361 -0.006611543 -0.001892542 -0.005160807 0.000079987 -0.002159627 0.005843259 -0.001608510 -0.000735884 -0.001204792 0.002931932 -0.003668572 -0.001654773 -0.004991613 0.000157617 -0.004188166 -0.000309592 0.000861864 -0.002801949 0.002600305 -0.003257035 -0.001361465 0.001516948 0.002809944 0.002217295 0.001204711 0.001427955 -0.003249619 0.002047389 -0.000437900 0.002797063 0.003897166 -0.000123440 0.000981091 0.004963989 0.001505486 -0.000689435 0.061619355 0.012484792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1354.36610126689 -1354.36686093784 -0.000759670955 -1354.36685761039 0.000003327453 -1354.36686624094 -0.000008630553 -1354.36693276805 -0.000066527110 -1354.36693672641 -0.000003958356 -1354.36692234971 0.000014376703 -1354.36694207696 -0.000019727250 -1354.36694274121 -0.000000664248 -1354.36694275129 -0.000000010089 -1354.36694275170 -0.000000000409 -1354.36694275173 -0.000000000030 -1354.36694275 12 1.348036137467e+03 -8.353085444247e+03 3.057184424908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13246 0.85925 0.94981 0.92148 1.01772 1.04990 1.32332 0.26260 0.27133 0.48122 1.13237 0.85933 0.94518 0.90952 1.00073 1.25161 1.17205 0.20824 0.45296 0.39013 1.13237 0.85942 0.94859 0.91412 1.30141 1.10606 1.02506 0.49585 0.31634 0.31884 1.13239 0.85935 0.94605 0.90711 1.18923 1.24995 0.97478 0.38048 0.44758 0.17171 1.13238 0.85930 0.94674 0.90722 1.03261 1.13843 1.24872 0.24369 0.32847 0.44974 1.13251 0.85919 0.97129 0.86309 1.23325 1.09717 1.05681 0.41275 0.39956 0.25729 1.13253 0.85916 0.97511 0.85813 1.22767 1.11305 1.03606 0.36866 0.31372 0.37072 1.15907 0.83118 0.82080 0.73922 0.99122 1.14398 1.00368 0.16742 0.41128 0.19348 1.17444 0.81393 0.74560 0.59015 0.84810 0.85160 0.85349 0.01974 0.03180 0.12760 1.17447 0.81395 0.74934 0.54431 0.69885 0.89304 0.95341 0.03121 0.00964 0.19761 1.17444 0.81396 0.74787 0.55868 0.86193 0.96632 0.72503 0.01499 0.26156 0.04415 1.17460 0.81392 0.76748 0.54042 0.97311 0.71973 0.78413 0.18980 0.08438 0.05168 1.17439 0.81407 0.74625 0.64653 0.68491 0.95147 0.95853 0.05649 0.13184 0.20248 1.17450 0.81429 0.80065 0.14336 0.80924 0.80121 0.86115 0.09346 0.13904 0.09186 1.17437 0.81431 0.74929 0.67194 0.83350 0.94665 0.85002 0.12814 0.19001 0.14471 1.17464 0.81383 0.80747 0.23613 0.92180 0.78421 0.73622 0.06391 0.10623 0.15282 1.17434 0.81392 0.75374 0.46284 0.87681 0.92096 0.81555 -0.06706 -0.16851 0.19820 1.17440 0.81412 0.76718 0.29871 0.80664 0.81741 0.94400 -0.09743 0.15641 -0.16581 1.17441 0.81403 0.75584 0.55806 0.93058 0.91889 0.75297 0.06496 0.15550 0.21677 1.17441 0.81392 0.75657 0.58482 0.92888 0.93045 0.74258 0.04396 0.15279 0.20871 1.17434 0.81413 0.74763 0.54726 0.92097 0.81090 0.89585 0.16778 0.23595 0.12817 1.17434 0.81410 0.75129 0.54788 0.90044 0.80008 0.92739 0.03675 0.22394 0.17391 1.17441 0.81416 0.75579 0.52147 0.91900 0.91650 0.77156 0.00397 0.11457 0.22927 1.17441 0.81413 0.75640 0.52218 0.92189 0.91584 0.76806 0.01710 0.09769 0.23188 1.17442 0.81416 0.75731 0.51431 0.90032 0.77858 0.92326 -0.01358 0.22299 0.12307 1.17442 0.81412 0.75630 0.53102 0.91346 0.77102 0.91644 0.06125 0.20310 0.07143 1.17445 0.81414 0.75988 0.52748 0.94326 0.89684 0.75139 0.15010 -0.00430 0.21320 1.17440 0.81419 0.75389 0.52822 0.92502 0.78901 0.89423 0.14731 0.22518 0.00443 0.50353 0.20097 0.51197 0.21910 0.51177 0.20270 0.51421 0.22835 0.50508 0.22486 0.51376 0.26273 0.48620 0.16947 0.51072 0.25223 0.51219 0.27756 0.51369 0.25049 0.48875 0.17598 0.51091 0.22089 0.50742 0.18496 0.51529 0.25979 0.50751 0.20082 0.51538 0.25185 0.51474 0.25220 0.51581 0.25588 0.51575 0.25716 0.51548 0.25302 0.51551 0.25416 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 O O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269107 -0.322109 -0.418053 -0.258628 -0.287299 -0.282912 -0.254805 -0.461327 -0.056433 -0.065823 -0.168942 -0.099241 -0.366956 0.271257 -0.502921 0.202755 0.219216 0.484359 -0.342013 -0.337095 -0.442980 -0.350130 -0.220695 -0.219573 -0.194826 -0.212558 -0.226439 -0.255893 0.295503 0.268933 0.285526 0.257445 0.270060 0.223512 0.344334 0.237049 0.210246 0.235814 0.335275 0.268198 0.307623 0.224916 0.291661 0.232769 0.233059 0.228308 0.227095 0.231507 0.230339 0.00000 1.11451871e-01 4.66284674e-01 -1.12757709e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2833 1.1852 -2.8660 3.1143 -133.1914 -172.6138 -157.9593 -3.6142 3.9673 -10.6340 21.3967 -18.0256 -3.3711 -3.6142 3.9673 -10.6340 18.1263 23.0698 -94.7301 85.6520 15.6057 -35.6245 -4.1938 22.5998 -50.8839 9.7409 -8099.0831 -6531.7623 -1562.9643 -22.1277 490.9803 -291.6218 744.9174 282.4880 613.0478 -2486.7073 -1691.4746 -1335.1122 99.6381 54.2046 159.5337 0 -1354.3669428 7.813E-9 7.171E-6 15.9079361,-13.4016027,-2.5063335,-2.6870899,2.9496013,-7.9061362 C01 [X(C20H21N1O7)] 0.1114519 0.4662847 -1.1275771 @ 0.000018210 0.000011294 -0.000008217 -0.000020408 0.000012094 0.000009893 -0.000013852 0.000005374 0.000017081 0.000000435 0.000006238 -0.000002861 -0.000012210 -0.000014219 -0.000003808 -0.000020940 0.000001038 -0.000015129 0.000005993 0.000016012 0.000000729 -0.000001058 -0.000012793 -0.000005026 0.000008196 -0.000009622 -0.000006136 -0.000012853 0.000002631 0.000007050 -0.000001951 -0.000008463 -0.000027413 -0.000001139 0.000002838 0.000002300 0.000015877 0.000002745 -0.000006059 0.000018355 0.000000050 0.000015180 -0.000004222 -0.000003052 -0.000005282 -0.000021263 -0.000000029 0.000004142 0.000009639 -0.000001021 -0.000002880 0.000001776 0.000014027 0.000003730 -0.000006201 0.000000737 0.000004174 0.000001157 0.000001697 -0.000006378 -0.000000349 -0.000000459 0.000005174 0.000013286 -0.000006008 0.000005700 0.000000497 -0.000000651 -0.000001016 -0.000008240 -0.000003444 0.000002750 0.000004179 -0.000000257 0.000005592 -0.000000254 -0.000002203 0.000003087 -0.000001578 -0.000004287 0.000000438 0.000001649 -0.000001041 0.000005503 0.000001110 -0.000002686 -0.000000349 0.000002432 -0.000001792 -0.000007566 0.000003616 -0.000000797 0.000001948 -0.000000329 0.000003165 -0.000000787 -0.000003939 -0.000001761 -0.000004964 -0.000002426 -0.000002503 -0.000004429 0.000001935 0.000001442 -0.000004533 0.000002622 0.000003407 -0.000003856 0.000004754 0.000007239 -0.000004894 0.000004428 0.000000309 -0.000005682 0.000003565 -0.000006301 -0.000000006 -0.000001833 -0.000000876 -0.000002047 0.000003731 -0.000004768 0.000007679 0.000003973 0.000002589 0.000003646 0.000000277 0.000002826 0.000001569 -0.000002671 -0.000002029 0.000001760 -0.000000293 -0.000001793 0.000001056 0.000004539 -0.000000432 0.000005337 0.000001409 -0.000001636 0.000004521 -0.000002254 -0.000001045 0.000003128 0.000002628 -0.000001782 0.000006149 366.2164999999997 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000298033 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H21NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2164999999997 0 1 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30156.inp" -scrdir="/scratch/" chk=000298033-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 000298033 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000046 0.113815 0.024766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2593.4979708225 322 756 322 102 102 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 49 49 49 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 0 366.2164999999997 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.474013 0.000000 3.029810 3.689526 0.000000 2.430601 3.206785 3.674642 0.000000 3.709829 3.597511 4.764057 5.377263 0.000000 5.178405 2.368933 4.537161 5.479323 3.586672 0.000000 4.867843 5.525547 6.733400 6.702193 2.338830 5.751065 0.000000 5.684997 2.250020 5.661267 5.078954 4.897177 2.372321 6.658972 0.000000 2.433737 1.476046 2.496819 3.042816 2.979950 2.810934 5.030838 3.625059 0.000000 1.494037 2.471547 3.308401 3.004701 2.419512 3.929732 3.923572 4.550151 1.557778 0.000000 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2.519219 7.634661 6.481372 6.072688 0.000000 7.179880 6.493938 8.419227 8.633024 3.701118 5.799911 2.894886 6.711981 6.442665 5.884534 7.945077 8.265962 4.955404 6.155162 9.259929 2.490244 1.420301 7.050989 0.000000 6.290855 4.755562 6.781174 7.456027 2.762516 3.489740 3.714664 4.779506 4.822161 4.843710 6.342925 7.049904 4.238849 4.090891 8.410589 2.546184 1.420502 5.073901 2.462314 0.000000 7.987924 4.629794 8.014328 7.081955 7.001598 4.428720 8.458785 2.427196 6.045164 6.864040 6.914029 7.674442 7.722428 3.749736 8.094442 7.505294 7.079488 1.420498 7.916511 6.182537 0.000000 7.769663 4.410653 7.245405 7.471990 6.046360 2.964516 7.784811 2.498090 5.472674 6.493438 6.503344 7.607824 7.003317 3.046358 8.714860 6.628743 5.991801 1.419785 6.930992 4.770079 2.458170 0.000000 8.406528 7.288530 9.414771 9.705817 4.845016 6.263309 4.302907 7.109399 7.401996 7.040079 8.938714 9.394900 6.204086 6.708266 10.407981 3.792031 2.449989 7.170263 1.409190 2.838069 7.957982 6.857784 0.000000 7.663280 5.796979 7.989591 8.677799 4.173410 4.221545 4.888645 5.326066 6.048457 6.198356 7.555149 8.348158 5.649724 4.887938 9.661123 3.826791 2.445797 5.241174 2.828799 1.411041 6.236757 4.667525 2.452959 0.000000 9.357135 5.970100 9.264869 8.485510 8.107756 5.431684 9.496925 3.727772 7.346171 8.188263 8.235343 9.058698 8.951601 4.961242 9.495743 8.510736 7.891379 2.452809 8.593255 6.901520 1.409263 2.836027 8.413995 6.677984 0.000000 9.171909 5.800130 8.612263 8.809879 7.303283 4.326635 8.905173 3.768048 6.884298 7.881009 7.894753 9.001617 8.342618 4.453088 10.024946 7.752968 6.937532 2.441989 7.699777 5.677918 2.815662 1.411673 7.387634 5.250606 2.439247 0.000000 8.618324 6.988507 9.226535 9.726410 5.033928 5.595861 5.126820 6.495311 7.234246 7.174252 8.768705 9.432048 6.495066 6.164181 10.589546 4.313527 2.825449 6.345802 2.446109 2.451955 7.170574 5.820659 1.416146 1.415157 7.492538 6.219967 0.000000 9.895801 6.471888 9.539528 9.270264 8.248908 5.399816 9.707292 4.259444 7.717087 8.644463 8.675653 9.661088 9.235511 5.254407 10.386846 8.629427 7.835297 2.837410 8.500316 6.688085 2.449377 2.461987 8.154310 6.244463 1.414433 1.413641 7.058775 0.000000 3.198084 2.104260 2.555496 4.110419 2.711742 2.284728 4.989334 3.823605 1.104254 2.237160 2.205836 3.335944 2.673197 2.472925 5.391048 4.098855 4.700734 4.965721 6.116720 4.287654 6.222076 5.201484 6.995712 5.474394 7.417746 6.589580 6.724816 7.584738 0.000000 2.138454 2.426621 4.255739 2.993558 2.711443 4.127829 3.827258 4.225094 2.183967 1.105054 3.172619 2.895201 2.181480 3.501925 3.647939 3.507574 4.536329 5.539223 5.669615 4.815242 6.359592 6.314868 6.799164 6.105241 7.695396 7.657010 6.985801 8.275631 2.973960 0.000000 3.340017 2.565496 2.057962 2.578291 5.187564 4.046904 7.187856 4.307340 2.220150 3.374747 1.097832 2.216898 4.611246 3.521974 4.012014 6.519277 7.255987 5.575073 8.635619 6.863088 6.488864 6.222364 9.531922 7.966658 7.784444 7.563567 9.236482 8.265789 2.803460 3.873663 0.000000 2.071556 4.314630 2.612744 2.121484 5.561771 6.127693 6.924753 6.469772 3.400127 3.303002 2.237686 1.107312 4.336864 5.621053 2.672708 6.722714 7.899199 7.868386 9.153822 7.996039 8.706787 8.612359 10.324372 9.316741 10.085771 10.004174 10.398039 10.681414 4.158228 3.891919 2.800879 0.000000 2.704156 4.473891 4.825283 4.857456 2.126276 5.328177 2.298107 6.255642 3.562999 2.191308 4.444402 4.126146 1.103396 5.245821 5.244001 2.520660 3.991188 7.431946 4.940548 4.769575 8.428358 7.869920 6.292785 6.159330 9.660837 9.180386 6.810282 10.007425 3.760425 2.517746 5.459730 4.719738 0.000000 2.667545 4.142605 3.507952 4.869712 2.090908 4.578692 3.479168 6.037668 2.862320 2.186880 3.583851 3.769064 1.104247 4.784507 5.627466 3.144991 4.347361 7.197999 5.542901 4.691921 8.381110 7.435513 6.749487 6.073087 9.589232 8.780101 6.975076 9.775807 2.657052 3.104618 4.627198 4.266515 1.807331 0.000000 2.668093 4.109266 0.993246 3.947596 4.415880 4.922681 6.200443 6.193073 2.717987 3.088563 2.016458 2.562908 3.447617 4.969514 4.955202 5.736960 6.752632 7.445065 8.088586 6.669069 8.599555 7.774023 9.165775 7.946625 9.862755 9.156449 9.104550 10.120457 2.719786 4.139889 2.882900 2.594495 4.204893 2.822741 0.000000 2.685053 4.673970 5.170213 2.134128 5.741344 6.911080 6.317634 6.494106 4.390844 3.533126 4.130811 2.723884 4.648596 6.058871 1.105255 6.438614 7.644865 7.872645 8.633804 8.049976 8.371004 8.916645 9.842293 9.334466 9.769599 10.236634 10.157955 10.631752 5.425542 3.240134 4.603773 3.028950 4.531722 5.212206 5.067891 0.000000 3.420019 5.321664 4.978014 2.134746 6.942754 7.571751 7.844999 7.167849 4.968746 4.551506 4.128191 2.720333 5.769675 6.727685 1.109065 7.850756 9.041132 8.551572 10.145387 9.281033 9.041976 9.592467 11.330047 10.564630 10.440504 10.916459 11.520986 11.311867 5.980956 4.547368 4.346931 2.489983 5.839221 6.075700 5.037728 1.807539 0.000000 3.946485 4.785844 5.699776 2.063029 6.836423 7.153615 7.683995 6.234445 4.932259 4.568350 4.482084 3.336907 5.941586 6.110794 1.100059 7.621028 8.642115 7.535955 9.676685 8.827646 7.805003 8.729665 10.756999 10.000607 9.177548 9.968871 10.904737 10.182212 6.032811 4.163543 4.521386 3.666716 6.032287 6.516205 5.898580 1.809075 1.807062 0.000000 5.489229 2.263068 5.777792 4.536279 5.248971 3.216843 6.855561 1.022867 3.738930 4.505394 4.524688 5.131530 5.604413 2.032242 5.599781 6.012325 6.081177 2.101032 7.172854 5.461918 2.569024 3.393451 7.663675 6.093982 3.974549 4.542261 7.180805 4.787274 4.208509 4.024044 4.198616 6.174864 6.307677 6.273027 6.318323 5.885780 6.541164 5.442293 0.000000 7.257131 7.033303 8.801408 8.835034 4.043922 6.620620 2.554765 7.453822 6.882641 6.093309 8.326728 8.463696 5.072096 6.880495 9.306153 2.662886 2.170355 7.901334 1.095093 3.444752 8.716760 7.896216 2.188598 3.923631 9.451160 8.704240 3.447938 9.451749 6.654711 5.843585 9.095145 9.295755 4.816495 5.686818 8.376819 8.573349 10.164027 9.744956 7.810761 0.000000 5.642284 3.889512 5.815176 6.704341 2.408781 2.459951 4.030469 4.056105 3.920298 4.202263 5.404402 6.251691 3.784409 3.182398 7.776266 2.777574 2.184288 4.488627 3.453104 1.094022 5.730498 4.208361 3.932078 2.180197 6.557840 5.287067 3.445391 6.376652 3.299938 4.307817 5.873989 7.192779 4.528637 4.148514 5.788546 7.527226 8.606637 8.220624 4.792393 4.344373 0.000000 7.758386 4.580280 8.041490 6.614881 7.185970 4.925741 8.533631 2.636657 6.051372 6.750707 6.815501 7.387689 7.749385 4.013996 7.496052 7.690940 7.428761 2.185550 8.263070 6.696997 1.097522 3.452232 8.427722 6.899523 2.175732 3.913183 7.788815 3.442659 6.417426 6.136399 6.366162 8.405730 8.377036 8.478047 8.626045 7.800354 8.454757 7.087378 2.329990 8.964030 6.248119 0.000000 7.354850 4.177233 6.622054 7.333446 5.439056 2.252698 7.313014 2.746909 4.992427 6.066566 6.054802 7.262842 6.427469 2.761485 8.639135 6.102849 5.481447 2.178741 6.513039 4.180722 3.446171 1.092017 6.497549 4.162867 3.928020 2.185475 5.445577 3.454310 4.529988 6.054196 5.872391 8.229768 7.353875 6.737937 7.102565 8.805635 9.466680 8.790796 3.755949 7.501812 3.501459 4.352215 0.000000 9.327761 8.319729 10.460572 10.650939 5.823225 7.346904 4.966276 8.096102 8.442976 7.997895 9.976800 10.367388 7.123170 7.760344 11.277399 4.663631 3.443165 8.100933 2.174249 3.933398 8.793519 7.790798 1.095333 3.445646 9.167121 8.215258 2.181926 8.898587 8.065387 7.710616 10.586263 11.286906 7.101816 7.679035 10.178207 10.658148 12.207347 11.603628 8.614136 2.525722 5.027410 9.243497 7.487574 0.000000 8.111630 5.878937 8.088411 8.937008 4.812812 3.998623 5.848877 5.114945 6.242636 6.646736 7.683522 8.631835 6.251256 4.769575 10.026595 4.713387 3.437648 4.806811 3.924090 2.171373 5.824052 3.985526 3.445807 1.095311 6.122983 4.420856 2.181070 5.508988 5.602902 6.598145 7.965916 9.605332 6.890641 6.602318 8.160479 9.811518 10.919497 10.330510 5.986552 5.018898 2.505804 6.619270 3.448899 4.351199 0.000000 10.111408 6.791730 10.145266 9.078980 9.013503 6.463500 10.288064 4.595196 8.213771 8.992518 9.049223 9.776606 9.815874 5.898680 9.990734 9.363688 8.759330 3.441876 9.385256 7.843662 2.168917 3.931500 9.179866 7.596851 1.095499 3.436125 8.309492 2.181939 8.370446 8.419902 8.559252 10.795010 10.471849 10.503855 10.756715 10.283581 10.940987 9.564346 4.658155 10.198092 7.553410 2.495398 5.023475 9.866638 7.082112 0.000000 9.810492 6.529315 9.068186 9.618668 7.698226 4.755752 9.304775 4.657544 7.472706 8.495657 8.496287 9.687602 8.815207 5.130707 10.878026 8.114101 7.185243 3.431137 7.890297 5.846432 3.911508 2.165754 7.447914 5.238759 3.433886 1.095860 6.167101 2.177199 7.034102 8.363608 8.203177 10.664167 9.678198 9.163692 9.585382 11.069036 11.744523 10.889142 5.509579 8.942438 5.505607 5.009029 2.505430 8.244666 4.269973 4.345097 0.000000 9.665968 7.850704 10.160458 10.685233 6.102356 6.320545 6.201651 7.122505 8.182324 8.207982 9.706925 10.428408 7.570883 6.914440 11.574287 5.409405 3.921406 6.771649 3.438411 3.443256 7.495664 6.113100 2.180798 2.180315 7.617093 6.268762 1.095959 7.043132 7.647280 8.002061 10.112329 11.407730 7.904911 8.030542 10.082141 11.172110 12.521429 11.846416 7.841562 4.356098 4.349342 8.188559 5.812142 2.512385 2.512096 8.386100 6.085586 0.000000 10.985681 7.564994 10.587419 10.354679 9.237876 6.414564 10.631370 5.354265 8.797432 9.722166 9.753091 10.753505 10.272605 6.333532 11.460556 9.554519 8.668692 3.932337 9.233026 7.506569 3.442219 3.452649 8.752505 6.908703 2.182649 2.183280 7.603007 1.094930 8.631571 9.347800 9.327022 11.769918 11.035381 10.804679 11.173469 11.707024 12.386826 11.229183 5.862586 10.198815 7.271065 4.347507 4.358627 9.418744 6.118173 2.518970 2.513778 7.439303 0.000000 C20H21NO7 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 0 366.2164999999997 AuxInfo=1/0/N:15,27,28,23,24,25,26,19,20,21,22,13,17,18,10,11,9,16,12,14,8,3,7,6,4,5,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,18.3,20.3,23.1,24.1/rA:49OOOOOO1O1NCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s1s9;s3s9;s1s4s11;s5s10;s2s6s8;s4;s5s7;s16;s8;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s9;s10;s11;s12;s13;s13;s3;s15;s15;s15;s8;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1712921 0.1273270 0.0824189 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= 22155 NPrTT= 114177 LenC2= 17950 LenP2D= 53899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 306 306 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1353.89314401667 -1353.72205052199 0.171093494686 -1354.17476800992 -0.452717487934 -1354.26708147833 -0.092313468412 -1354.35717667370 -0.090095195365 -1354.36466062914 -0.007483955445 -1354.36661177179 -0.001951142650 -1354.36681820104 -0.000206429249 -1354.36685972858 -0.000041527537 -1354.36691996143 -0.000060232851 -1354.36692970315 -0.000009741716 -1354.36692614164 0.000003561502 -1354.36693058165 -0.000004440008 -1354.36693071735 -0.000000135693 -1354.36693072218 -0.000000004833 -1354.36693072216 0.000000000021 -1354.36693072229 -0.000000000130 -1354.36693072231 -0.000000000025 -1354.36693072 18 1.348036111731e+03 -8.353085240698e+03 3.057184227422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652368 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.90D+02 1.23D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.59D+02 1.96D+00. 147 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 7.83D-01 7.56D-02. 147 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 3.08D-04 1.90D-03. 113 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 7.54D-08 2.72D-05. 9 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 6.21D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.35D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.417 11.510 223.870 -5.875 4.302 184.127 564.262 40.754 377.449 -31.062 1.581 368.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9909.900S 2018-04-21T03:07:18.000+02:00 -18.81234 -18.80959 -18.79082 -18.78416 -18.77838 -18.76403 -18.76216 -14.05654 -10.06153 -10.03192 -10.00927 -9.97421 -9.97177 -9.97110 -9.96527 -9.96424 -9.94673 -9.92733 -9.91780 -9.91711 -9.91540 -9.91532 -9.91429 -9.91253 -9.91213 -9.91126 -9.90883 -9.90763 -1.02216 -1.00919 -0.99149 -0.94840 -0.94188 -0.93491 -0.92830 -0.88342 -0.78598 -0.77944 -0.73503 -0.71741 -0.69707 -0.68739 -0.68336 -0.68162 -0.65264 -0.61920 -0.60199 -0.57734 -0.56891 -0.56041 -0.55253 -0.54271 -0.52862 -0.51286 -0.51099 -0.49564 -0.48446 -0.48167 -0.46400 -0.45093 -0.44483 -0.44086 -0.43657 -0.41942 -0.41450 -0.41228 -0.40522 -0.40162 -0.40085 -0.39517 -0.39213 -0.39173 -0.38856 -0.38419 -0.37959 -0.37835 -0.36946 -0.36368 -0.35227 -0.34563 -0.33306 -0.32598 -0.32496 -0.31920 -0.31214 -0.31118 -0.31038 -0.30088 -0.29928 -0.28365 -0.28128 -0.26977 -0.26246 -0.24858 -0.24507 -0.23769 -0.23522 -0.23387 -0.23308 -0.23224 -0.22864 -0.20358 -0.08708 -0.05246 -0.04476 -0.04329 -0.00345 0.00045 0.00332 0.02045 0.04574 0.05250 0.05826 0.07402 0.07972 0.08597 0.09233 0.09666 0.10093 0.10517 0.10602 0.11184 0.12219 0.12410 0.12725 0.12977 0.13198 0.13404 0.13681 0.13948 0.14401 0.15136 0.15635 0.16297 0.17015 0.17077 0.17380 0.17515 0.18449 0.19253 0.19705 0.20085 0.20380 0.20717 0.21549 0.21833 0.22217 0.22915 0.23291 0.23916 0.24564 0.24725 0.25115 0.25880 0.26209 0.26282 0.27294 0.27571 0.28295 0.28369 0.28844 0.29229 0.29854 0.30677 0.31085 0.31201 0.32152 0.32635 0.33645 0.33759 0.34399 0.35060 0.35296 0.35461 0.36085 0.36525 0.36725 0.36972 0.37349 0.37864 0.38121 0.38336 0.38395 0.39087 0.39571 0.39749 0.40457 0.40779 0.41026 0.41877 0.42379 0.42400 0.43083 0.43257 0.43338 0.44097 0.44380 0.45851 0.46163 0.46884 0.47226 0.47781 0.48423 0.49452 0.49747 0.50815 0.51512 0.52308 0.53417 0.56373 0.58157 0.58499 0.59292 0.60578 0.60784 0.62011 0.62305 0.62621 0.63834 0.64598 0.65397 0.66181 0.67024 0.69328 0.69827 0.70427 0.71099 0.71761 0.73418 0.74444 0.77134 0.78353 0.78878 0.81229 0.82556 0.83342 0.83812 0.84673 0.85583 0.86573 0.86761 0.88996 0.89993 0.90240 0.90718 0.91250 0.92638 0.93128 0.93560 0.95250 0.95403 0.96477 0.96640 0.98951 1.00477 1.01347 1.02048 1.03414 1.03857 1.04545 1.05538 1.06750 1.08759 1.09811 1.10485 1.10965 1.11399 1.12541 1.12587 1.14606 1.16503 1.16887 1.17255 1.19610 1.21101 1.25092 1.26022 1.27016 1.28975 1.29936 1.32140 1.37421 1.39579 1.43062 1.45282 1.49737 1.52024 1.65336 1.69760 1.71940 1.73067 1.75728 1.78756 1.84963 22.26745 22.28234 22.37965 22.41027 22.47852 22.49316 22.52751 22.53761 22.54933 22.55150 22.55536 22.58666 22.61511 22.62569 22.64260 22.65750 22.66762 22.68327 22.76479 22.77524 31.48878 41.48876 41.50236 41.51975 41.52414 41.54127 41.55196 41.55859 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 O O O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.269142 -0.322141 -0.418139 -0.258673 -0.287312 -0.282795 -0.254799 -0.461155 -0.056398 -0.065874 -0.168584 -0.099228 -0.366853 0.271024 -0.502926 0.202745 0.219186 0.484190 -0.342213 -0.336943 -0.442882 -0.350126 -0.220658 -0.219561 -0.194854 -0.212468 -0.226412 -0.255931 0.295352 0.268939 0.285456 0.257431 0.270030 0.223517 0.344322 0.237040 0.210250 0.235816 0.335280 0.268250 0.307564 0.224872 0.291703 0.232757 0.233080 0.228327 0.227070 0.231505 0.230362 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.269142 -0.322141 -0.073817 -0.258673 -0.287312 -0.282795 -0.254799 -0.125874 0.238954 0.203065 0.116872 0.158203 0.126694 0.271024 0.180180 0.202745 0.219186 0.484190 -0.073963 -0.029379 -0.218010 -0.058423 0.012099 0.013519 0.033472 0.014602 0.005093 -0.025569 0.00000 -1.97547567e-01 -7.52995684e-01 -9.45976933e-01 3.33416948e+02 1.15102553e+01 2.23870001e+02 -5.87460521e+00 4.30196058e+00 1.84126512e+02 -5.3381 -0.0006 -0.0003 0.0008 1.5425 5.1363 9.3602 16.4662 19.8799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5217 16.0797 19.8133 29.4466 35.2320 42.8106 63.9509 67.7990 77.1019 83.1061 91.6554 104.5235 122.4876 134.5223 152.4861 169.8840 197.8149 205.6215 219.6319 231.5394 252.6541 277.8082 299.6608 323.5228 343.0885 361.7406 368.0850 393.2925 405.5352 407.6976 408.0663 438.2667 444.9357 492.1970 509.2457 513.2422 568.3312 596.6620 613.0168 615.8368 649.0744 652.9074 674.7194 678.0833 694.4934 698.6626 701.8918 705.8073 756.9659 767.2995 772.3249 796.5125 831.6451 842.3717 857.2636 869.8658 894.0906 899.4102 915.2354 916.5381 930.9911 945.9524 961.0568 963.1559 973.3957 985.0589 989.5109 996.8239 1000.3269 1002.2821 1015.5081 1018.7349 1022.9191 1033.0554 1043.0874 1051.1793 1064.3064 1088.1125 1091.3029 1096.0143 1113.5663 1126.0603 1146.9805 1158.2919 1173.4378 1173.9379 1188.9300 1190.5457 1190.8892 1216.4144 1222.5241 1237.8856 1258.3516 1260.0232 1272.1601 1298.3241 1314.8941 1321.4895 1326.7397 1329.5647 1356.2191 1359.0042 1377.5744 1387.0739 1389.8003 1431.3668 1435.1052 1437.4789 1456.4059 1477.2336 1477.6659 1480.5232 1486.1243 1518.8592 1584.9600 1602.3081 1610.4679 1617.4991 1629.0053 1669.6456 2959.5465 3018.6822 3020.6701 3036.7730 3055.1140 3056.7977 3097.8026 3115.7562 3124.0022 3129.6531 3129.9564 3133.2364 3143.0835 3145.5856 3154.9477 3166.4460 3166.5064 3175.0455 3187.5005 3527.9590 3536.6740 6.0810 6.4126 5.7787 4.5551 4.8514 5.2786 4.6367 5.4597 7.1260 4.6050 7.1358 3.0092 3.3982 6.0666 2.4858 1.9348 4.2044 4.7219 5.8050 6.2723 4.4813 5.1818 5.5182 5.3449 6.7518 1.6438 3.7825 2.3743 4.0519 4.0701 2.9576 3.6000 3.9012 6.6066 2.9177 5.3811 5.5787 6.3425 6.4322 6.4256 1.4842 5.7405 5.9121 5.1422 2.6427 2.6353 6.2216 1.7054 5.9178 1.6630 5.9620 2.1549 5.0194 1.2704 4.2344 1.2454 3.5280 4.7528 1.9220 3.2004 5.9310 3.3000 3.7627 1.4169 1.3568 6.1344 6.2313 1.3036 4.0790 1.3714 2.7298 1.6666 2.7415 2.7397 4.0262 2.8490 2.6675 1.7209 1.5676 2.6202 1.3005 1.8814 1.4553 3.1193 1.0504 1.0604 1.3313 1.1470 1.2002 1.2859 1.3492 3.1975 2.0076 1.3928 1.3604 1.4033 1.2716 1.3036 1.3858 1.1920 1.3555 1.3308 1.5187 6.6087 9.6395 1.1503 2.3414 2.2486 1.0506 1.3217 1.0742 1.5996 2.2347 2.2060 6.3782 5.2027 5.9967 6.0515 10.5885 9.0202 1.0349 1.0870 1.0601 1.0838 1.0856 1.0998 1.1073 1.0884 1.1014 1.0856 1.0882 1.0870 1.0891 1.0935 1.0939 1.0980 1.0989 1.0992 1.0955 1.0659 1.0761 0.0001 0.0010 0.0013 0.0023 0.0035 0.0057 0.0112 0.0148 0.0250 0.0187 0.0353 0.0194 0.0300 0.0647 0.0341 0.0329 0.0969 0.1176 0.1650 0.1981 0.1685 0.2356 0.2920 0.3296 0.4683 0.1267 0.3019 0.2164 0.3926 0.3986 0.2902 0.4074 0.4550 0.9430 0.4458 0.8352 1.0617 1.3304 1.4241 1.4358 0.3684 1.4418 1.5858 1.3930 0.7510 0.7579 1.8059 0.5005 1.9979 0.5769 2.0953 0.8055 2.0454 0.5311 1.8334 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