Gaussian 09 GINC-KIMIK2070 CBGUSER 000262764 EM64L-G09RevD.01 7-Mar-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 298.2963999999998 0 1 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26891.inp" -scrdir="/scratch/" chk=000262764.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 000262764 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 32 14 12 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 31.9720718 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 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 2 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 3 7 14 43 44 4 5 6 8 11 9 12 10 13 14 24 25 15 26 16 27 17 28 18 29 19 30 20 31 32 33 21 34 22 35 23 36 21 37 22 38 23 39 40 41 42 1.849 1.8176 1.4853 1.0148 1.0147 1.5163 1.5196 1.513 1.4097 1.3987 1.4045 1.4042 1.4023 1.4085 1.5317 1.1069 1.1056 1.3938 1.0906 1.3982 1.0919 1.3993 1.0905 1.4013 1.0904 1.397 1.0903 1.3947 1.0924 1.1166 1.1146 1.4004 1.0888 1.3976 1.089 1.3959 1.0889 1.3951 1.089 1.3981 1.0888 1.3999 1.0892 1.088 1.088 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 14 43 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 1 1 1 14 14 24 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 2 2 2 7 7 32 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 7 43 44 44 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 7 32 33 32 33 33 21 34 34 22 35 35 23 36 36 21 37 37 22 38 38 23 39 39 18 40 40 19 41 41 20 42 42 105.8774 111.0623 111.2138 107.2787 112.9163 103.1092 103.3706 107.1705 114.4695 115.3202 117.6731 123.26 119.0217 119.918 120.8213 119.1936 121.6377 119.4001 118.8717 109.1295 106.7796 110.8817 111.5086 111.591 106.8378 120.604 119.597 119.7981 120.1697 120.9818 118.8421 120.4349 120.6685 118.8966 120.1776 121.5091 118.304 120.3511 120.3823 119.2659 120.5168 119.9241 119.5558 113.735 107.9028 107.8285 110.5051 110.6737 105.8386 120.0791 119.9483 119.9718 120.3783 119.6377 119.9833 120.348 119.6296 120.0223 120.5396 119.4713 119.9881 120.2493 119.7545 119.9961 120.2382 119.8391 119.9218 119.5612 120.1046 120.3327 119.6162 120.199 120.1835 119.5832 120.3067 120.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 43 43 43 44 44 44 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 1 1 1 24 24 24 25 25 25 4 4 26 26 5 5 27 27 6 6 28 28 4 4 29 29 5 5 30 30 6 6 31 31 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 4 5 6 14 24 25 7 32 33 7 32 33 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 17 28 17 28 20 31 20 31 2 32 33 2 32 33 2 32 33 21 34 21 34 22 35 22 35 23 36 23 36 21 37 21 37 22 38 22 38 23 39 23 39 18 40 18 40 19 41 19 41 20 42 20 42 15 40 15 40 16 41 16 41 17 42 17 42 69.4327 -175.2559 -54.8111 104.4173 -134.9245 -18.8942 61.4473 -61.5207 -175.4231 -57.9526 179.0795 65.1771 -177.2202 5.2528 69.9276 -107.5994 -59.301 123.172 -45.2607 137.7435 74.1069 -102.8889 -157.1524 25.8518 109.0318 -67.4699 -14.1913 169.307 -139.2302 44.2681 -179.005 0.6449 -1.3698 178.2801 178.9354 0.0673 1.4401 -177.4281 -179.4035 -0.3304 -2.3588 176.7143 179.0857 -0.6176 2.0684 -177.6348 -177.4347 2.5166 -0.915 179.0363 177.5744 -1.7633 0.9754 -178.3623 175.2053 -63.2635 53.645 57.4869 179.0181 -64.0734 -61.906 59.6252 176.5337 0.3953 -179.9208 -179.2539 0.43 1.075 -179.2214 -178.0178 1.6858 0.3168 -179.7516 -179.6353 0.2963 -0.5493 179.8254 178.3547 -1.2706 -0.4862 179.6414 179.2203 -0.6521 -0.4353 179.9203 178.9049 -0.7395 0.5149 -179.9273 -179.1689 0.3889 0.5277 -179.8825 -179.1749 0.4149 0.2378 179.9306 -179.6935 -0.0007 -0.4406 -179.9974 179.1827 -0.3741 -0.8221 179.588 179.0499 -0.5399 -0.1779 -179.8714 179.4662 -0.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 15383 LenP2D= 48553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.38D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00339 0.00556 0.00565 0.00685 0.01189 0.01506 0.01623 0.01770 0.01903 0.01990 0.02031 0.02043 0.02051 0.02074 0.02077 0.02083 0.02098 0.02103 0.02106 0.02110 0.02112 0.02116 0.02119 0.02120 0.02122 0.02125 0.02127 0.02133 0.02138 0.02142 0.02197 0.02245 0.02553 0.02762 0.03999 0.04905 0.05235 0.05335 0.07191 0.08128 0.09434 0.10933 0.11250 0.12915 0.13907 0.14872 0.15754 0.15981 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16018 0.16043 0.16052 0.16076 0.17784 0.19394 0.19821 0.21986 0.21993 0.22000 0.22011 0.22014 0.22021 0.22322 0.22879 0.23388 0.23548 0.23904 0.24752 0.27144 0.29019 0.29070 0.29902 0.30756 0.32017 0.32081 0.32282 0.32761 0.33192 0.33786 0.33954 0.34122 0.34606 0.34661 0.34799 0.34905 0.34925 0.34930 0.34942 0.34952 0.34961 0.35026 0.35047 0.35061 0.35147 0.36122 0.36209 0.41308 0.41444 0.41632 0.41989 0.42019 0.42557 0.43897 0.44921 0.45142 0.45184 0.45378 0.45513 0.45704 0.45786 0.45898 0.45971 0.46028 0.46202 0.46544 0.49080 RFO step: Lambda=-1.17541011D-07. 1 2 3 0.00258273 0.00000245 0.00000000 0.00000145 0.00000012 0.00000012 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 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 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 3.71862 3.60396 2.78329 1.93440 1.93459 2.93038 2.92870 2.90658 2.68967 2.67291 2.68348 2.68073 2.67980 2.68997 2.92817 2.08916 2.08486 2.66373 2.07051 2.66574 2.07026 2.67532 2.06854 2.67444 2.06890 2.67062 2.06891 2.66174 2.06906 2.08551 2.09003 2.67468 2.07107 2.67246 2.07094 2.66658 2.07130 2.66705 2.07131 2.66890 2.07117 2.67747 2.07077 2.07068 2.07066 2.07062 1.78608 2.00410 2.01273 1.96765 1.95518 1.82398 1.84463 1.86805 1.97741 1.99018 2.05932 2.16078 2.06227 2.09180 2.12268 2.06401 2.13080 2.08978 2.05982 1.96038 1.85243 1.87918 1.94057 1.93537 1.89224 2.11287 2.08784 2.08241 2.11095 2.08459 2.08765 2.11165 2.09019 2.08128 2.11019 2.07766 2.09505 2.10910 2.09299 2.08109 2.11368 2.07889 2.09037 1.98304 1.89948 1.89926 1.90527 1.91168 1.86116 2.09897 2.08787 2.09632 2.10019 2.08760 2.09538 2.10086 2.08588 2.09644 2.10242 2.08528 2.09548 2.10136 2.08587 2.09595 2.10002 2.08825 2.09484 2.07962 2.10118 2.10235 2.08053 2.10140 2.10124 2.08015 2.10252 2.10050 1.25200 -3.01477 -0.90929 1.89439 -2.26470 -0.24126 1.19968 -0.92700 -2.94875 -1.13265 3.02385 1.00211 3.12559 0.02834 1.13616 -1.96109 -1.07264 2.11328 -0.80483 2.44253 1.27160 -1.76422 -2.81038 0.43698 1.88689 -1.17310 -0.26034 2.96286 -2.40293 0.82026 -3.10736 0.02160 -0.00755 3.12141 3.10421 -0.01141 0.00702 -3.10860 -3.06407 0.07544 -0.02472 3.11479 3.05488 -0.08963 0.01743 -3.12708 -3.07553 0.07796 -0.01419 3.13930 3.08543 -0.03219 0.02214 -3.09547 3.12629 -1.03343 0.99841 1.05329 -3.10643 -1.07459 -1.05338 1.07008 3.10192 0.00213 3.13663 -3.12687 0.00763 0.01599 -3.13197 -3.12352 0.01171 -0.00098 -3.14043 3.12878 -0.01067 -0.00109 -3.13693 3.11427 -0.02156 -0.00138 3.14138 -3.14007 0.00268 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0.00001 0.00003 0.00004 -0.00006 0.00002 0.00001 -0.00005 0.00004 0.00006 -0.00007 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00096 0.00101 0.00077 0.00207 0.00247 0.00299 -0.00170 -0.00122 -0.00153 -0.00201 -0.00153 -0.00184 -0.00202 -0.00302 -0.00188 -0.00288 -0.00183 -0.00283 -0.00123 -0.00169 -0.00103 -0.00149 -0.00101 -0.00147 0.00237 0.00193 0.00204 0.00160 0.00201 0.00157 -0.00074 -0.00084 0.00021 0.00011 0.00076 0.00119 -0.00024 0.00019 -0.00018 -0.00003 0.00029 0.00044 0.00004 0.00022 -0.00038 -0.00020 -0.00053 -0.00069 -0.00011 -0.00027 0.00058 0.00055 0.00015 0.00011 0.00033 0.00023 0.00032 -0.00052 -0.00063 -0.00053 -0.00038 -0.00049 -0.00040 -0.00010 -0.00015 0.00001 -0.00004 -0.00007 -0.00011 -0.00022 -0.00026 -0.00004 -0.00026 0.00012 -0.00010 0.00015 0.00008 -0.00027 -0.00035 0.00025 0.00019 0.00007 0.00001 -0.00003 -0.00010 0.00000 -0.00006 0.00001 -0.00012 0.00005 -0.00007 -0.00008 -0.00011 -0.00003 -0.00006 0.00016 0.00002 0.00038 0.00024 -0.00003 0.00009 0.00004 0.00017 -0.00001 0.00002 0.00005 0.00008 -0.00012 0.00002 -0.00006 0.00008 3.71871 3.60376 2.78324 1.93440 1.93458 2.93053 2.92872 2.90664 2.68962 2.67288 2.68354 2.68063 2.67978 2.68992 2.92842 2.08913 2.08489 2.66367 2.07048 2.66566 2.07027 2.67532 2.06850 2.67444 2.06885 2.67063 2.06889 2.66175 2.06907 2.08555 2.08999 2.67465 2.07105 2.67247 2.07093 2.66653 2.07129 2.66697 2.07129 2.66883 2.07116 2.67742 2.07076 2.07065 2.07064 2.07060 1.78615 2.00417 2.01295 1.96764 1.95544 1.82372 1.84462 1.86812 1.97744 1.99009 2.05919 2.16095 2.06226 2.09133 2.12316 2.06404 2.13104 2.08953 2.05987 1.95990 1.85331 1.87913 1.94065 1.93491 1.89234 2.11286 2.08778 2.08247 2.11097 2.08446 2.08776 2.11158 2.09025 2.08130 2.11018 2.07775 2.09495 2.10903 2.09306 2.08109 2.11367 2.07881 2.09045 1.98306 1.89967 1.89916 1.90477 1.91186 1.86139 2.09900 2.08787 2.09629 2.10014 2.08761 2.09541 2.10090 2.08582 2.09646 2.10243 2.08522 2.09552 2.10142 2.08580 2.09596 2.09999 2.08826 2.09486 2.07960 2.10116 2.10239 2.08054 2.10141 2.10123 2.08017 2.10252 2.10048 1.25295 -3.01376 -0.90852 1.89646 -2.26223 -0.23827 1.19798 -0.92822 -2.95028 -1.13466 3.02233 1.00027 3.12357 0.02531 1.13428 -1.96398 -1.07447 2.11045 -0.80606 2.44085 1.27058 -1.76571 -2.81139 0.43551 1.88927 -1.17117 -0.25829 2.96445 -2.40092 0.82183 -3.10810 0.02076 -0.00734 3.12152 3.10497 -0.01022 0.00678 -3.10841 -3.06425 0.07541 -0.02443 3.11523 3.05492 -0.08941 0.01705 -3.12728 -3.07606 0.07727 -0.01431 3.13902 3.08601 -0.03164 0.02229 -3.09536 3.12663 -1.03320 0.99874 1.05277 -3.10705 -1.07512 -1.05377 1.06959 3.10153 0.00203 3.13649 -3.12687 0.00759 0.01592 -3.13208 -3.12374 0.01145 -0.00102 -3.14068 3.12890 -0.01077 -0.00094 -3.13685 3.11400 -0.02192 -0.00113 3.14157 -3.14001 0.00269 -0.01496 3.13978 3.10253 -0.02591 0.00396 3.13723 -3.13046 0.00280 0.00052 3.13809 -3.13463 0.00293 0.00879 -3.13975 -3.13474 -0.00010 -0.00451 -3.13777 3.13136 -0.00189 -0.00784 3.13778 3.13264 -0.00492 -0.00089 -3.13555 3.12750 -0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.009605 0.002582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.961337e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 3 7 14 43 44 4 5 6 8 11 9 12 10 13 14 24 25 15 26 16 27 17 28 18 29 19 30 20 31 32 33 21 34 22 35 23 36 21 37 22 38 23 39 40 41 42 1.9678 1.9071 1.4729 1.0236 1.0237 1.5507 1.5498 1.5381 1.4233 1.4144 1.42 1.4186 1.4181 1.4235 1.5495 1.1055 1.1033 1.4096 1.0957 1.4106 1.0955 1.4157 1.0946 1.4153 1.0948 1.4132 1.0948 1.4085 1.0949 1.1036 1.106 1.4154 1.096 1.4142 1.0959 1.4111 1.0961 1.4113 1.0961 1.4123 1.096 1.4169 1.0958 1.0958 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 14 14 43 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 1 1 1 14 14 24 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 2 2 2 7 7 32 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 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 7 43 44 44 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 7 32 33 32 33 33 21 34 34 22 35 35 23 36 36 21 37 37 22 38 38 23 39 39 18 40 40 19 41 41 20 42 42 102.335 114.8264 115.3211 112.7381 112.0237 104.5064 105.6897 107.0316 113.2975 114.0292 117.9901 123.8036 118.1594 119.8514 121.6208 118.2589 122.0861 119.7358 118.0192 112.3217 106.1366 107.669 111.1865 110.8884 108.4174 121.0583 119.6243 119.3134 120.9483 119.438 119.6137 120.9887 119.7593 119.2486 120.9048 119.0412 120.0372 120.8424 119.9197 119.2377 121.1048 119.1114 119.7696 113.62 108.8323 108.8198 109.1637 109.5313 106.6367 120.2623 119.6263 120.1101 120.3318 119.6107 120.0565 120.3705 119.5121 120.1173 120.4597 119.4775 120.062 120.3992 119.5114 120.0894 120.3222 119.6479 120.0256 119.1537 120.3886 120.456 119.2058 120.4013 120.3925 119.1835 120.4655 120.3498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 3 3 3 43 43 43 44 44 44 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 1 1 1 24 24 24 25 25 25 4 4 26 26 5 5 27 27 6 6 28 28 4 4 29 29 5 5 30 30 6 6 31 31 8 8 34 34 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 7 7 7 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 4 5 6 14 24 25 7 32 33 7 32 33 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 26 15 26 18 29 18 29 16 27 16 27 19 30 19 30 17 28 17 28 20 31 20 31 2 32 33 2 32 33 2 32 33 21 34 21 34 22 35 22 35 23 36 23 36 21 37 21 37 22 38 22 38 23 39 23 39 18 40 18 40 19 41 19 41 20 42 20 42 15 40 15 40 16 41 16 41 17 42 17 71.7341 -172.7337 -52.0987 108.5407 -129.7579 -13.8235 68.7365 -53.1134 -168.9507 -64.8961 173.254 57.4166 179.0833 1.6235 65.0973 -112.3624 -61.458 121.0823 -46.1133 139.9469 72.8575 -101.0823 -161.0231 25.0371 108.1111 -67.2137 -14.9161 169.7591 -137.6777 46.9975 -178.0387 1.2377 -0.4328 178.8436 177.8581 -0.6537 0.4024 -178.1095 -175.5584 4.3225 -1.4164 178.4644 175.0317 -5.1354 0.9987 -179.1684 -176.2148 4.4668 -0.8132 179.8684 176.7822 -1.8441 1.2688 -177.3575 179.1234 -59.211 57.2049 60.3492 -177.9853 -61.5694 -60.3544 61.3112 177.727 0.1219 179.7159 -179.1567 0.4373 0.9161 -179.4485 -178.9645 0.6709 -0.0561 -179.9331 179.2657 -0.6113 -0.0625 -179.7326 178.4346 -1.2355 -0.079 179.9876 -179.913 0.1536 -0.8556 179.9016 177.7617 -1.4811 0.2266 179.7566 -179.3654 0.1645 0.0343 179.8052 -179.5995 0.1714 0.4947 -179.8956 -179.6291 -0.0193 -0.2566 -179.7863 179.4115 -0.1181 -0.4483 179.7808 179.4847 -0.2862 -0.0442 -179.6544 179.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2963999999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108227 0.000000 1.849016 5.090823 0.000000 2.810939 5.713399 1.516286 0.000000 2.646242 6.367748 1.519599 2.443102 0.000000 2.646115 4.584323 1.513008 2.547319 2.562221 0.000000 1.817614 2.526580 2.926000 3.451904 4.200610 3.086500 0.000000 4.130879 6.756303 2.504351 1.409692 3.047068 3.086525 4.704436 0.000000 2.933535 7.006559 2.531954 3.119553 1.404501 3.826447 4.677693 3.871582 0.000000 3.636478 4.506133 2.545880 2.900051 3.767941 1.402304 3.436374 3.103453 5.022067 0.000000 3.053142 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6.331323 10.285767 5.497591 6.061246 3.950912 6.319237 8.135718 6.077602 3.444599 7.499980 6.932453 3.446075 6.293208 8.872489 6.953109 2.183806 8.473425 7.714074 2.182010 7.415731 7.732562 1.095745 8.442096 8.716954 8.256799 5.685986 4.345066 7.820742 7.208827 4.341543 5.626561 8.470620 8.918072 7.249258 2.517601 9.412072 8.511859 2.516174 7.663323 8.540534 0.000000 6.243332 5.382740 5.491169 6.297373 6.304171 3.955009 5.746279 6.422705 7.657690 3.447674 7.304971 6.069885 3.444231 5.171844 7.493152 8.613180 2.181669 8.265912 7.240971 2.185629 8.356407 8.438440 1.095725 6.781668 5.299309 5.933819 8.093949 4.343148 7.538221 5.167979 4.345762 4.194208 5.936851 7.839157 9.641491 2.516636 9.118620 7.360613 2.518841 9.260902 9.359201 0.000000 4.637065 1.023638 5.236894 5.693494 6.661158 4.550357 2.879241 6.611538 7.499863 4.132100 5.741127 7.432437 4.848985 2.117353 7.431275 8.849807 4.070451 6.670561 8.796594 4.806199 7.463138 9.437631 4.432958 3.278491 2.759844 6.924450 7.244615 4.365285 5.372216 7.126191 5.494844 2.427302 2.995529 8.257638 9.563359 4.253782 7.003707 9.474836 5.447250 8.305485 10.513616 4.857350 0.000000 4.617544 1.023739 5.778212 6.238417 7.120851 5.475651 2.857594 7.381122 7.677433 5.364805 5.992510 8.102596 5.764242 2.122994 8.165761 9.021962 5.576621 6.937262 9.390901 5.970346 7.973731 9.808665 5.884885 2.739211 3.236857 7.842489 7.213458 5.521863 5.336294 8.004724 6.159730 3.001029 2.459747 9.108099 9.574284 5.870997 7.061749 10.186483 6.519066 8.796894 10.861942 6.384576 1.704691 0.000000 0.2836570 0.2099905 0.1787197 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= 271 271 271 271 271 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 15304 LenP2D= 48017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1263.95968019104 -1264.06862840910 -0.108948218064 -1264.30125192159 -0.232623512495 -1264.31502118913 -0.013769267540 -1264.33759843591 -0.022577246781 -1264.34134596796 -0.003747532046 -1264.34144689475 -0.000100926789 -1264.34148143200 -0.000034537255 -1264.34148523801 -0.000003806005 -1264.34162848198 -0.000143243966 -1264.34163538304 -0.000006901068 -1264.34163467554 0.000000707503 -1264.34163556079 -0.000000885251 -1264.34163556810 -0.000000007311 -1264.34163556844 -0.000000000337 -1264.34163556860 -0.000000000160 -1264.34163556861 -0.000000000006 -1264.34163556860 0.000000000006 -1264.34163557 18 1.259799207960e+03 -7.056296955485e+03 2.483051092076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. -1.00779193e-01 5.22217603e-01 -6.68687678e-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 16 7 6 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 0.010733754 0.013109450 0.042422521 0.007964988 -0.001401680 0.001712262 -0.001274727 -0.000084730 -0.004927248 -0.000245623 -0.001984183 -0.001919695 0.001439225 -0.005210272 -0.002655788 0.007776010 0.001914417 -0.008358718 -0.018168727 -0.000403870 -0.006040469 0.003183235 -0.004886264 -0.001475154 -0.000050448 0.007394310 0.003713755 -0.003448817 0.005965849 -0.003556431 -0.005146924 0.005550240 0.003914054 -0.000781498 -0.003318687 -0.005592619 0.006111146 -0.003011652 0.004735041 -0.006702475 -0.017003798 0.001444461 0.004443630 0.000020980 -0.008534836 0.001164420 0.006689239 0.005974609 -0.007116869 -0.001444575 -0.007200268 -0.004504671 0.007281258 0.003339003 0.006927819 -0.004718091 -0.004460319 0.004431429 -0.007140919 0.005368450 -0.001395801 0.008250380 -0.007156340 0.010465987 -0.000498851 0.002613222 -0.004176499 -0.009622449 -0.005234614 -0.000755452 -0.001259154 0.000281856 0.000870606 -0.001213863 0.000282648 0.001716879 -0.002444639 -0.001224253 -0.002612860 -0.000494157 0.000401014 0.000679824 0.002640320 -0.000718711 0.000090416 -0.003756429 0.002946162 -0.001594029 -0.002410454 -0.001093837 0.000143812 0.001000914 0.001264522 -0.003654016 0.007007546 0.004430116 -0.000266979 0.003032830 -0.004840485 0.002145629 -0.000074137 -0.004350788 0.001394444 0.003191664 0.003120886 -0.003187734 -0.000180856 -0.003692966 -0.002527176 0.003875094 0.001423419 0.003301686 -0.002812971 -0.002323887 0.001279962 -0.003634997 0.002124392 -0.000779982 0.004310945 -0.003187136 0.005209196 0.000166428 0.001472189 -0.001735927 -0.004458314 -0.001954306 -0.003151102 -0.003584184 -0.014114396 -0.008195762 0.005652314 0.011628688 0.042422521 0.006274748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.35870079035 -1264.35875201941 -0.000051229066 -1264.35875196823 0.000000051185 -1264.35875226253 -0.000000294298 -1264.35875228932 -0.000000026791 -1264.35875229581 -0.000000006497 -1264.35875229604 -0.000000000231 -1264.35875229605 -0.000000000007 -1264.35875229610 -0.000000000045 -1264.35875230 9 1.258567985280e+03 -6.976619454715e+03 2.444053541924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.068734 -13.970675 -9.960988 -9.921739 -9.919985 -9.919848 -9.916150 -9.914169 -9.909313 -9.908989 -9.907859 -9.906744 -9.906495 -9.906231 -9.906143 -9.904806 -9.904657 -9.904315 -9.904248 -9.903784 -9.902470 -9.902108 -9.900640 -7.669237 -5.692668 -5.688123 -5.678227 -0.800084 -0.795182 -0.774753 -0.772029 -0.735538 -0.690082 -0.679783 -0.677401 -0.672659 -0.670128 -0.669007 -0.624187 -0.586877 -0.554089 -0.550980 -0.542969 -0.538483 -0.533040 -0.528179 -0.500980 -0.468971 -0.464281 -0.451703 -0.447425 -0.416538 -0.414381 -0.410307 -0.398796 -0.396483 -0.394954 -0.390194 -0.387076 -0.375360 -0.374696 -0.372434 -0.370906 -0.365211 -0.346382 -0.335937 -0.329731 -0.321234 -0.318462 -0.313650 -0.307859 -0.304715 -0.299279 -0.298913 -0.294816 -0.289808 -0.265690 -0.234219 -0.230674 -0.227992 -0.222401 -0.220307 -0.210177 -0.188421 -0.169411 -0.056608 -0.049307 -0.045046 -0.039152 -0.028594 -0.027157 0.011012 0.022157 0.073797 0.085800 0.087850 0.093041 0.096712 0.099360 0.104516 0.117317 0.122000 0.130024 0.130955 0.133830 0.134733 0.135890 0.138189 0.140526 0.145129 0.150504 0.157883 0.159970 0.169577 0.173951 0.181095 0.182812 0.188354 0.193459 0.200736 0.213413 0.214856 0.219342 0.221262 0.234547 0.238018 0.242386 0.247743 0.251304 0.251718 0.263674 0.265228 0.271114 0.277166 0.279369 0.281724 0.284590 0.302065 0.311935 0.320345 0.324711 0.328010 0.331418 0.337976 0.340782 0.347639 0.349967 0.353767 0.360461 0.362495 0.367152 0.368034 0.373476 0.373905 0.381621 0.386283 0.392781 0.396972 0.401823 0.404594 0.409108 0.417163 0.420814 0.428587 0.430722 0.433750 0.444103 0.448128 0.450392 0.452318 0.465589 0.473456 0.487180 0.491270 0.495002 0.501304 0.515036 0.515843 0.521126 0.537705 0.539358 0.549861 0.560624 0.569915 0.577918 0.581806 0.592164 0.604382 0.614604 0.619142 0.620339 0.626947 0.632802 0.637696 0.650794 0.655659 0.662216 0.671576 0.683255 0.701830 0.710897 0.721289 0.727918 0.731393 0.736118 0.752995 0.795288 0.830713 0.843569 0.872998 0.881807 0.887729 0.908892 0.916681 0.924998 0.930082 0.933528 0.949138 0.953533 0.958639 0.976367 0.982030 0.995767 1.006834 1.016874 1.019436 1.030609 1.041260 1.070059 1.078792 1.094952 1.114593 1.120408 1.140660 1.147295 1.171145 1.184938 1.208328 1.218691 1.227475 1.243042 1.272657 1.276532 1.308177 1.335074 1.352989 1.365073 1.399969 1.429813 1.460055 1.516997 1.530871 1.536205 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 44 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 0.74108 1.22728 0.97880 1.00705 1.07261 0.88245 1.78947 1.81162 1.79283 0.21255 0.20933 0.21295 0.58142 0.86201 0.61280 0.36614 0.96182 0.52365 1.15928 0.83125 0.83288 0.73527 0.91900 1.17608 0.98772 0.18485 0.51344 0.21047 1.17448 0.81362 0.69704 0.91264 0.85148 0.88184 0.79441 0.13764 0.15629 0.18098 1.17441 0.81380 0.74974 0.41867 0.82504 0.87269 0.87552 0.06525 -0.09767 -0.18412 1.17441 0.81386 0.75024 0.41727 0.87120 0.85801 0.84377 -0.19830 -0.04569 0.02684 1.17440 0.81384 0.74983 0.41880 0.82731 0.88980 0.85989 0.07912 -0.14531 -0.08160 1.17444 0.81407 0.72442 0.77191 0.77798 0.90330 0.93311 0.16242 0.16967 0.20982 1.17437 0.81396 0.75177 0.55006 0.82599 0.90522 0.88561 0.21816 0.14195 0.08959 1.17438 0.81400 0.75232 0.55844 0.93059 0.84996 0.83469 0.06103 0.18850 0.18878 1.17437 0.81397 0.75044 0.57262 0.81333 0.94240 0.86164 0.19010 0.12595 0.15625 1.17439 0.81398 0.75218 0.55941 0.81692 0.87907 0.91876 0.21300 0.06359 0.20211 1.17437 0.81398 0.75077 0.56820 0.91720 0.85666 0.84463 0.01591 0.21235 0.25214 1.17438 0.81397 0.75198 0.55666 0.82067 0.91365 0.87968 0.23127 -0.00216 0.21536 1.17436 0.81425 0.73181 0.60736 0.79654 0.88401 0.93812 0.08130 0.11783 0.21789 1.17441 0.81412 0.75373 0.53685 0.81801 0.88256 0.90643 0.17588 0.01133 0.17714 1.17441 0.81410 0.75462 0.53387 0.91489 0.85034 0.83977 -0.00661 0.16936 0.19372 1.17441 0.81411 0.75265 0.54240 0.82378 0.91411 0.86933 0.21921 -0.03813 0.19333 1.17441 0.81411 0.75412 0.53335 0.81935 0.89748 0.88816 0.20606 0.14713 0.01106 1.17441 0.81411 0.75384 0.53487 0.92355 0.84698 0.83589 0.07594 0.15385 0.14015 1.17440 0.81412 0.75291 0.54401 0.81265 0.93569 0.85997 0.14739 0.12811 0.08528 1.17442 0.81416 0.75451 0.54340 0.81176 0.89734 0.89413 0.14724 0.12768 0.08177 1.17442 0.81415 0.75498 0.54115 0.93551 0.83757 0.82957 0.13488 0.10188 0.12165 1.17442 0.81415 0.75455 0.54618 0.81352 0.93280 0.85552 0.15954 0.10050 0.09463 0.51083 0.24469 0.50987 0.21569 0.51670 0.23343 0.51373 0.23885 0.51489 0.21643 0.51235 0.23476 0.51560 0.22377 0.51476 0.21040 0.51336 0.23797 0.51429 0.26623 0.51620 0.25653 0.51610 0.25968 0.51625 0.25672 0.51627 0.25908 0.51642 0.25757 0.51593 0.25413 0.51590 0.25614 0.51597 0.25589 0.51569 0.25392 0.50173 0.22653 0.50281 0.23280 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 S N C 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 0.154130 -0.550236 -0.600429 0.486669 0.488381 0.413913 -0.641130 -0.356678 -0.352688 -0.401074 -0.393408 -0.406217 -0.355460 -0.363471 -0.250449 -0.238471 -0.265197 -0.245242 -0.253592 -0.254536 -0.246414 -0.245744 -0.245803 0.244478 0.274435 0.249878 0.247423 0.268681 0.252888 0.260631 0.274840 0.248666 0.219476 0.227266 0.224226 0.227030 0.224653 0.226014 0.229935 0.227959 0.228148 0.230394 0.271736 0.264386 0.00000 -2.55778874e-01 2.76604755e-01 -7.38846123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6501 0.7031 -1.8780 2.1080 -131.7042 -137.4798 -141.1449 -7.6959 3.2261 5.1649 5.0721 -0.7035 -4.3686 -7.6959 3.2261 5.1649 56.7559 -29.0812 -84.6720 16.4047 19.5141 -16.1860 14.4962 14.6985 -43.6034 -17.8631 -3847.6796 -3296.3791 -2101.4796 -548.1237 31.1936 -510.6424 168.2585 -65.9869 163.2263 -1417.7444 -1029.8360 -895.1176 236.9507 95.9784 -107.4416 0 -1264.3587523 5.974E-9 2.238E-5 3.7709482,-0.5230237,-3.2479246,-5.7217498,2.3985233,3.8399437 C01 [X(C21H21N1S1)] -0.2557789 0.2766048 -0.7388461 @ 0.000022512 -0.000046960 -0.000008965 -0.000033757 -0.000035255 0.000022300 -0.000024578 -0.000005903 0.000037512 0.000041624 0.000059130 -0.000027542 0.000044010 -0.000045853 -0.000081013 -0.000044793 -0.000013974 -0.000006362 0.000005129 0.000095547 0.000007857 -0.000007932 -0.000013360 0.000000946 0.000014355 0.000022962 0.000014679 0.000015671 -0.000001134 -0.000017790 -0.000030245 -0.000010633 -0.000008061 -0.000013064 -0.000004182 0.000025440 -0.000003647 0.000021624 0.000020052 0.000089229 -0.000034805 0.000058025 -0.000012757 0.000001530 0.000013597 -0.000013346 0.000006325 -0.000002891 0.000017758 -0.000021766 0.000012840 0.000019197 0.000001889 -0.000022863 0.000004968 0.000035031 0.000018341 -0.000022500 -0.000013107 -0.000007185 -0.000008885 -0.000010792 0.000001587 -0.000004383 -0.000021612 -0.000005576 0.000015398 0.000015906 0.000011448 -0.000019903 -0.000014807 -0.000016484 0.000004635 -0.000021623 -0.000006591 -0.000001141 0.000007146 0.000006399 -0.000008627 -0.000006338 0.000000574 -0.000004233 -0.000010330 0.000011138 0.000013384 0.000009343 -0.000014476 0.000009247 0.000002350 0.000008861 -0.000006737 0.000009156 0.000004295 0.000011537 0.000012768 -0.000019161 -0.000034529 0.000008505 -0.000012239 -0.000002189 -0.000003606 -0.000000116 -0.000003803 0.000000385 -0.000007516 -0.000003169 -0.000002602 0.000012638 -0.000000359 -0.000011019 -0.000007527 -0.000005184 0.000000096 0.000002434 0.000000715 0.000004802 0.000001978 0.000006603 -0.000011775 -0.000004510 -0.000007279 0.000003429 -0.000007664 0.000001853 0.000003219 0.000008955 -0.000004849 0.000025365 -0.000018437 -0.000015935 0.000014926 0.000001071 298.2963999999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000262764 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H21NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2963999999998 0 1 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27845.inp" -scrdir="/scratch/" chk=000262764-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 000262764 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 32 14 12 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 31.9720718 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 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 2 0 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 (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| 0.000239 0.000067 0.106113 0.026063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.591067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.6392065624 280 648 280 85 85 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 44 44 44 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 0 298.2963999999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230473 0.000000 1.967809 5.193633 0.000000 2.926677 5.795206 1.550689 0.000000 2.793203 6.529522 1.549800 2.492858 0.000000 2.806242 4.688140 1.538094 2.580118 2.590162 0.000000 1.907133 2.529651 3.018752 3.549783 4.347963 3.172531 0.000000 4.270084 6.869999 2.549928 1.423311 3.057753 3.141742 4.829159 0.000000 3.074582 7.229125 2.570851 3.160272 1.420038 3.882529 4.874916 3.845923 0.000000 3.797375 4.571656 2.587265 2.932934 3.808250 1.418090 3.504647 3.176404 5.084922 0.000000 3.143500 5.777261 2.616453 1.414442 3.563034 3.710795 3.467192 2.434464 3.793257 3.908965 0.000000 4.046720 7.394407 2.592220 3.449091 1.418582 2.980487 5.458845 3.497988 2.436469 4.098661 4.713976 0.000000 3.318253 4.871240 2.562015 3.896921 3.067853 1.423471 3.805148 4.424792 4.321162 2.435940 5.014206 3.103177 0.000000 2.878007 1.472854 4.000730 4.841282 5.210261 3.658995 1.549518 6.012266 5.857285 3.948439 4.967897 6.114015 3.773598 0.000000 5.385584 7.760532 3.862982 2.466346 4.340737 4.472477 5.765281 1.409584 4.888906 4.255992 2.818334 4.770200 5.796785 7.052202 0.000000 4.408361 8.558435 3.875745 4.403077 2.463078 5.040938 6.253178 4.812650 1.410648 6.264963 5.051631 2.817564 5.282889 7.152414 5.742581 0.000000 4.901452 4.676048 3.887523 4.345570 4.980390 2.466284 4.354800 4.448926 6.318919 1.415720 5.283760 5.028724 2.816081 4.340255 5.433196 7.429063 0.000000 4.546555 6.814076 3.909792 2.461680 4.713160 4.892397 4.685390 2.813335 4.849521 4.830278 1.415250 5.725321 6.262347 6.188344 2.437505 5.946268 6.138762 0.000000 5.137575 8.703047 3.891075 4.613223 2.462767 4.386016 6.721881 4.535363 2.815773 5.495502 5.773881 1.413232 4.347532 7.368981 5.636666 2.437990 6.369250 6.677101 0.000000 4.539012 4.978369 3.866016 5.042283 4.431980 2.466137 4.603442 5.405648 5.714607 2.817803 6.143845 4.246394 1.408534 4.188530 6.703731 6.612874 2.438944 7.316321 5.398962 0.000000 5.506937 7.741821 4.406016 2.857182 5.039028 5.210236 5.712942 2.449717 5.327253 4.982510 2.453550 5.758739 6.600419 7.135468 1.415378 6.261490 6.210350 1.411340 6.628080 7.566354 0.000000 5.292470 9.228556 4.402076 5.013456 2.855174 5.252871 7.067813 5.112908 2.450475 6.445280 5.925374 2.451906 5.302153 7.829682 6.083616 1.414207 7.459152 6.783400 1.412319 6.486477 6.862679 0.000000 5.217907 4.888110 4.395620 5.232547 5.240328 2.859284 4.849838 5.424369 6.590973 2.452652 6.265457 5.096120 2.450827 4.461777 6.557348 7.585996 1.411096 7.272428 6.333366 1.416857 7.407204 7.483349 0.000000 2.455878 2.820422 3.791659 4.042780 5.050364 4.190589 1.105535 5.373991 5.336470 4.456509 3.559693 6.281493 4.887932 2.204863 6.128331 6.704881 5.338492 4.620668 7.482254 5.706910 5.818790 7.672168 5.913822 0.000000 2.476204 2.814893 2.822093 3.032941 4.330776 2.782324 1.103263 4.146630 5.052405 2.722222 3.026623 5.337336 3.710275 2.199376 4.999906 6.453063 3.627100 4.120062 6.680864 4.420451 4.995885 7.165324 4.394049 1.791672 0.000000 4.654749 7.213564 2.724868 2.183583 2.939523 2.963034 5.319173 1.095668 3.957495 3.055740 3.430285 2.919532 4.042582 6.309181 2.167876 4.758052 4.155953 3.908871 3.932352 4.920111 3.437261 4.755836 4.975583 6.020955 4.659489 0.000000 2.687853 6.898838 2.758942 3.140923 2.178509 4.220410 4.452113 4.096521 1.095536 5.340261 3.357768 3.431104 4.794111 5.565672 5.003148 2.171970 6.638352 4.419684 3.911188 6.201335 5.148547 3.439529 7.011791 4.707228 4.739313 4.470709 0.000000 4.053671 4.873004 2.802103 2.534341 4.109454 2.179483 3.634323 2.641648 5.257589 1.094623 3.306821 4.546620 3.433345 4.382544 3.464821 6.477105 2.171821 3.996975 5.914114 3.912327 4.070549 6.763757 3.437513 4.397227 2.655812 2.803729 5.395234 0.000000 2.596755 5.240488 2.828140 2.168575 3.810835 3.963474 2.857962 3.426883 3.852391 4.313194 1.094814 5.121029 5.120587 4.403106 3.912889 5.167146 5.637913 2.180076 6.171430 6.275539 3.443700 6.200460 6.503471 2.717662 2.724024 4.335941 3.174911 3.865524 0.000000 4.427050 7.209310 2.803654 3.655241 2.181819 2.613165 5.535832 3.512240 3.433972 3.529934 5.034923 1.094822 2.623010 6.041648 4.809677 3.912298 4.249297 6.016021 2.169633 3.521635 5.932988 3.437115 4.251304 6.465981 5.275451 2.712285 4.343565 4.098654 5.520279 0.000000 3.180495 5.329199 2.745570 4.251617 2.792694 2.177519 4.100184 4.890744 3.843353 3.428024 5.322632 2.827841 1.094902 4.058229 6.296631 4.662148 3.910516 6.641813 3.873407 2.171229 7.064288 4.682580 3.440572 5.111271 4.257431 4.522609 4.368860 4.339858 5.315166 2.645568 0.000000 3.043946 2.106330 3.752640 4.796677 4.872803 3.059849 2.177536 5.819920 5.716300 3.403852 5.228888 5.558863 2.884888 1.103603 6.976296 6.946383 3.605532 6.494539 6.822456 3.127937 7.276436 7.438065 3.489201 3.104734 2.535999 5.927007 5.633336 4.078907 4.847730 5.348278 3.251867 0.000000 3.032429 2.107966 4.524582 5.492169 5.519797 4.369641 2.184063 6.747918 5.971412 4.891649 5.561013 6.464225 4.280007 1.105997 7.825097 7.182966 5.308160 6.830514 7.603299 4.756429 7.868551 7.925663 5.256647 2.550082 3.105546 7.042751 5.613167 5.370523 4.854378 6.515608 4.296424 1.772028 0.000000 6.377322 8.657944 4.721146 3.454004 5.041798 5.162516 6.764765 2.171502 5.637382 4.844817 3.914225 5.208034 6.409708 7.983507 1.095962 6.326432 5.865021 3.433934 5.940653 7.206096 2.181923 6.470677 6.976905 7.178170 5.953698 2.487799 5.880539 4.087033 5.008709 5.141761 6.943733 7.823178 8.789859 0.000000 4.984073 9.199750 4.741859 5.149465 3.450640 6.006516 6.848856 5.624711 2.172236 7.225188 5.567073 3.913423 6.267172 7.791380 6.415932 1.095897 8.428875 6.366831 3.434002 7.614939 6.763288 2.180239 8.606608 7.159718 7.137313 5.689938 2.493517 7.378065 5.573796 5.008178 5.599210 7.694839 7.720420 7.018568 0.000000 5.770198 5.036014 4.761084 4.952293 5.918843 3.452599 4.991015 4.908200 7.239813 2.175886 5.758922 5.970900 3.912113 4.985258 5.667649 8.368375 1.096087 6.421223 7.299077 3.436212 6.385934 8.402647 2.178247 5.870761 4.137947 4.677064 7.514117 2.490514 6.173247 5.166710 5.006469 4.367230 6.019563 5.999841 9.360107 0.000000 5.080258 7.096207 4.788969 3.447854 5.606144 5.801373 5.063148 3.909363 5.576393 5.724322 2.175093 6.707638 7.147370 6.582933 3.434379 6.653545 6.996050 1.096092 7.624342 8.199281 2.177878 7.610710 8.142239 4.756956 4.597249 5.004885 4.977903 4.876201 2.502734 7.050938 7.494635 7.044263 7.159967 4.345490 6.938607 7.226942 0.000000 6.102749 9.438004 4.763426 5.466284 3.449813 5.006758 7.598487 5.196245 3.911729 6.005233 6.701542 2.173585 4.818883 8.142830 6.244496 3.434631 6.706014 7.546952 1.096018 5.656718 7.357868 2.178993 6.556828 8.420652 7.500741 4.424036 5.007117 6.479634 7.165733 2.487877 4.399450 7.494416 8.407205 6.387595 4.345140 7.598465 8.533665 0.000000 5.214815 5.522606 4.731801 6.017365 5.086447 3.453740 5.371449 6.398138 6.284908 3.913546 7.120458 4.771901 2.170662 4.743610 7.723702 7.047557 3.434391 8.336467 5.744254 1.095804 8.609126 6.819539 2.182217 6.456344 5.336605 5.855334 6.818925 5.008102 7.187075 4.082158 2.494350 3.647424 5.127281 8.203813 8.025409 4.346232 9.210562 5.890444 0.000000 6.557349 8.624978 5.501557 3.952933 6.088598 6.272543 6.682685 3.443830 6.304661 5.949390 3.448167 6.756187 7.667491 8.111339 2.184734 7.149565 7.104499 2.181814 7.545755 8.590936 1.095754 7.735023 8.352555 6.701384 5.945056 4.342084 6.099460 4.980794 4.350828 6.921695 8.151420 8.292892 8.855919 2.519486 7.577425 7.167721 2.515828 8.231895 9.643906 0.000000 6.331324 10.285767 5.497591 6.061246 3.950913 6.319238 8.135718 6.077602 3.444599 7.499979 6.932453 3.446075 6.293209 8.872489 6.953109 2.183807 8.473425 7.714074 2.182010 7.415731 7.732563 1.095745 8.442096 8.716954 8.256800 5.685986 4.345066 7.820742 7.208827 4.341542 5.626561 8.470621 8.918072 7.249258 2.517601 9.412072 8.511859 2.516174 7.663324 8.540534 0.000000 6.243332 5.382740 5.491168 6.297372 6.304171 3.955008 5.746279 6.422705 7.657689 3.447674 7.304971 6.069885 3.444231 5.171843 7.493152 8.613179 2.181669 8.265911 7.240971 2.185628 8.356406 8.438439 1.095725 6.781668 5.299310 5.933820 8.093949 4.343149 7.538221 5.167979 4.345761 4.194207 5.936850 7.839158 9.641491 2.516636 9.118620 7.360612 2.518840 9.260902 9.359201 0.000000 4.637064 1.023638 5.236894 5.693494 6.661157 4.550356 2.879241 6.611538 7.499863 4.132099 5.741127 7.432437 4.848984 2.117353 7.431275 8.849807 4.070450 6.670561 8.796594 4.806198 7.463137 9.437631 4.432957 3.278491 2.759844 6.924450 7.244615 4.365285 5.372215 7.126191 5.494844 2.427302 2.995529 8.257638 9.563359 4.253781 7.003707 9.474835 5.447250 8.305484 10.513616 4.857350 0.000000 4.617543 1.023739 5.778212 6.238417 7.120850 5.475651 2.857594 7.381122 7.677433 5.364805 5.992511 8.102596 5.764241 2.122994 8.165761 9.021962 5.576620 6.937261 9.390900 5.970346 7.973731 9.808665 5.884885 2.739211 3.236857 7.842489 7.213458 5.521864 5.336294 8.004724 6.159730 3.001029 2.459748 9.108100 9.574283 5.870997 7.061749 10.186482 6.519065 8.796893 10.861942 6.384576 1.704692 0.000000 C21H21NS 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 0 298.2963999999998 AuxInfo=1/0/N:21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:44SNCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836570 0.2099906 0.1787197 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= 17020 NPrTT= 85623 LenC2= 15304 LenP2D= 48017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1263.99411575323 -1264.07386637487 -0.079750621648 -1264.30444514347 -0.230578768600 -1264.32840107748 -0.023955934007 -1264.35252125529 -0.024120177810 -1264.35845330783 -0.005932052542 -1264.35862985314 -0.000176545306 -1264.35868375986 -0.000053906716 -1264.35868913609 -0.000005376236 -1264.35872498024 -0.000035844146 -1264.35873233511 -0.000007354878 -1264.35873119160 0.000001143513 -1264.35873262412 -0.000001432520 -1264.35873263778 -0.000000013655 -1264.35873263835 -0.000000000571 -1264.35873263854 -0.000000000196 -1264.35873263866 -0.000000000114 -1264.35873263861 0.000000000051 -1264.35873264 18 1.258568112881e+03 -6.976619475710e+03 2.444053423628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 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= 820000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.57D+02 7.41D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 9.86D+01 1.67D+00. 132 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 5.07D-01 4.39D-02. 132 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.37D-04 6.64D-04. 92 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.08D-08 1.66D-05. 8 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 3.88D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.06D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.996 6.479 251.125 12.134 -10.466 222.320 438.040 19.371 475.467 33.940 -35.111 471.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9064.500S Wed Mar 7 06:31:34 2018 -88.06875 -13.97067 -9.96099 -9.92174 -9.91999 -9.91985 -9.91615 -9.91418 -9.90930 -9.90898 -9.90786 -9.90675 -9.90650 -9.90624 -9.90613 -9.90480 -9.90465 -9.90432 -9.90424 -9.90377 -9.90246 -9.90212 -9.90063 -7.66925 -5.69268 -5.68814 -5.67824 -0.80008 -0.79518 -0.77475 -0.77202 -0.73554 -0.69009 -0.67978 -0.67740 -0.67266 -0.67013 -0.66901 -0.62419 -0.58688 -0.55409 -0.55098 -0.54297 -0.53848 -0.53304 -0.52818 -0.50098 -0.46896 -0.46427 -0.45170 -0.44742 -0.41654 -0.41438 -0.41031 -0.39880 -0.39648 -0.39495 -0.39020 -0.38708 -0.37536 -0.37469 -0.37243 -0.37091 -0.36521 -0.34639 -0.33594 -0.32973 -0.32123 -0.31847 -0.31365 -0.30786 -0.30472 -0.29928 -0.29892 -0.29482 -0.28981 -0.26570 -0.23422 -0.23067 -0.22799 -0.22240 -0.22031 -0.21018 -0.18843 -0.16941 -0.05660 -0.04931 -0.04505 -0.03915 -0.02859 -0.02716 0.01101 0.02215 0.07380 0.08580 0.08784 0.09304 0.09671 0.09937 0.10452 0.11731 0.12200 0.13002 0.13095 0.13383 0.13473 0.13589 0.13819 0.14052 0.14513 0.15050 0.15788 0.15997 0.16957 0.17395 0.18109 0.18280 0.18834 0.19346 0.20074 0.21340 0.21484 0.21936 0.22125 0.23455 0.23802 0.24238 0.24773 0.25129 0.25172 0.26366 0.26522 0.27110 0.27716 0.27936 0.28173 0.28457 0.30204 0.31193 0.32037 0.32472 0.32803 0.33143 0.33798 0.34079 0.34766 0.34996 0.35378 0.36047 0.36250 0.36716 0.36803 0.37349 0.37391 0.38163 0.38632 0.39280 0.39693 0.40182 0.40458 0.40914 0.41713 0.42086 0.42865 0.43073 0.43377 0.44408 0.44812 0.45041 0.45234 0.46559 0.47347 0.48718 0.49125 0.49503 0.50129 0.51502 0.51585 0.52114 0.53771 0.53934 0.54984 0.56062 0.56987 0.57792 0.58182 0.59216 0.60437 0.61462 0.61914 0.62036 0.62695 0.63281 0.63769 0.65083 0.65567 0.66228 0.67159 0.68329 0.70186 0.71088 0.72130 0.72792 0.73139 0.73613 0.75299 0.79528 0.83068 0.84356 0.87296 0.88180 0.88773 0.90889 0.91668 0.92499 0.93008 0.93353 0.94914 0.95354 0.95864 0.97636 0.98203 0.99576 1.00685 1.01687 1.01942 1.03063 1.04127 1.07009 1.07881 1.09494 1.11458 1.12040 1.14065 1.14729 1.17112 1.18494 1.20831 1.21868 1.22748 1.24304 1.27266 1.27654 1.30816 1.33504 1.35300 1.36505 1.39996 1.42979 1.46004 1.51700 1.53087 1.53621 5.20622 5.24731 5.33730 7.52496 22.28552 22.38541 22.39671 22.52709 22.55186 22.55369 22.56423 22.56692 22.57128 22.59276 22.63472 22.64647 22.65861 22.68629 22.69049 22.69603 22.70510 22.76075 22.77726 22.78553 22.79777 31.46404 191.77392 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 S N C 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 0.154071 -0.550233 -0.600635 0.486834 0.488241 0.413951 -0.641124 -0.356915 -0.352603 -0.401134 -0.393327 -0.406013 -0.355441 -0.363423 -0.250374 -0.238545 -0.265165 -0.245232 -0.253676 -0.254495 -0.246397 -0.245677 -0.245764 0.244485 0.274444 0.249915 0.247454 0.268671 0.252893 0.260616 0.274879 0.248663 0.219479 0.227249 0.224224 0.227004 0.224649 0.226033 0.229879 0.227961 0.228111 0.230351 0.271734 0.264384 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 S N C C C C C C C C C C C C C C C C C C C C C 0.154071 -0.014115 -0.600635 0.486834 0.488241 0.413951 -0.122194 -0.107000 -0.105149 -0.132463 -0.140434 -0.145397 -0.080562 0.104719 -0.023125 -0.014322 -0.038162 -0.020583 -0.027643 -0.024616 -0.018436 -0.017567 -0.015412 0.00000 2.69179330e-02 5.85700610e-01 5.86789470e-01 2.63996315e+02 6.47946759e+00 2.51124849e+02 1.21343309e+01 -1.04663443e+01 2.22319882e+02 -12.5082 -9.7424 -0.0007 0.0015 0.0022 8.2825 19.2904 42.4499 48.8960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0160 42.4392 48.8604 49.7638 59.9467 66.7603 84.4042 90.3148 104.0422 132.4651 166.9850 208.4037 223.8429 228.4712 259.8306 263.5293 279.3567 282.3079 282.7077 315.3225 347.6893 380.4075 400.9123 406.1665 412.1481 482.1432 496.7276 525.2578 530.1513 613.0250 613.5855 616.2866 617.8858 626.1301 663.9005 678.4652 704.3123 706.2947 711.6539 726.3380 742.2872 757.0149 775.4935 821.1633 852.4046 859.4179 861.4394 880.1068 885.2407 917.8447 933.8927 938.3899 942.4026 979.5581 984.4914 987.3030 990.1425 990.5758 990.7389 996.1313 997.0474 998.7670 1012.6977 1027.1533 1030.6021 1030.9082 1072.8923 1082.1204 1085.3624 1087.6845 1089.5766 1145.1401 1170.7426 1172.7922 1173.0313 1183.8984 1192.7826 1195.5187 1198.2493 1213.8244 1227.1804 1264.0361 1309.6193 1319.6921 1326.9655 1328.0201 1342.9429 1370.8896 1375.8465 1378.6192 1427.4136 1431.4396 1432.7844 1436.8721 1464.7962 1474.8621 1477.6703 1479.5568 1581.6054 1586.7634 1587.9780 1605.1945 1605.4736 1609.0099 1638.0131 3005.5094 3012.4010 3069.0293 3095.2294 3121.6089 3122.1040 3122.9574 3128.9482 3129.8389 3131.7826 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