Gaussian 09 GINC-KIMIK2019 CBGUSER 000100918 EM64L-G09RevD.01 5-Oct-2017 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 388.27339999999975 0 1 AuxInfo=1/0/N:19,20,26,14,15,17,22,16,27,23,13,21,18,25,28,24,8,9,10,7,11,12,2,3,4,5,6,1/E:(1,2)(4,5)(24,25)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1,27.1/rA:46SO1O1O1O1O1NNN2N2NNC3CCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s14;s15;s9s18;s17s21;s2s8;s1s10;s11s24;s23;s25;s1s12s27;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;s8;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13193.inp" -scrdir="/scratch/" chk=000100918.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100918 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 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 23 24 25 26 26 26 27 27 24 28 23 11 11 12 12 13 14 15 18 23 42 10 21 24 25 28 16 17 19 29 30 20 31 32 18 33 22 34 21 35 36 37 38 39 40 22 41 26 25 27 43 44 45 28 46 1.7499 1.7349 1.2124 1.2233 1.2235 1.2176 1.2228 1.371 1.4906 1.4927 1.4046 1.43 1.046 1.2889 1.362 1.3876 1.4496 1.4395 1.4187 1.4472 1.5259 1.1159 1.1144 1.5251 1.1189 1.1131 1.3892 1.099 1.3628 1.0883 1.4622 1.0971 1.0971 1.0987 1.0979 1.0956 1.1 1.4386 1.0972 1.496 1.4058 1.4345 1.1029 1.1024 1.102 1.3702 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 13 13 14 18 18 23 10 9 3 3 4 5 5 6 7 7 16 7 7 7 19 19 29 7 7 7 20 20 31 13 13 18 13 13 22 8 8 16 14 14 14 35 35 36 15 15 15 38 38 39 9 9 18 17 17 21 2 2 8 1 1 10 11 11 24 23 23 23 43 43 44 25 25 28 1 1 12 1 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 14 15 15 23 42 42 21 24 4 25 25 6 28 28 16 17 17 19 29 30 29 30 30 20 31 32 31 32 32 18 33 33 22 34 34 16 21 21 35 36 37 36 37 37 38 39 40 39 40 40 18 22 22 21 41 41 8 26 26 10 25 25 24 27 27 43 44 45 44 45 45 28 46 46 12 27 27 91.9542 122.3478 121.9824 115.6696 127.0253 115.9886 116.9671 121.2862 117.0175 123.1273 116.8408 120.0172 125.6141 118.7962 115.5897 120.7299 120.5498 118.7202 111.281 109.7301 108.7277 110.4333 110.534 105.9835 111.2572 109.4841 108.7737 110.0794 110.8506 106.2582 121.6788 119.5469 118.7732 120.2472 119.5608 120.192 122.5275 117.8972 119.5713 111.0432 112.1377 111.931 107.3572 107.3538 106.7385 110.8381 112.5183 111.6448 107.581 106.834 107.1417 116.0075 126.3443 117.648 122.1022 120.8027 117.0933 122.049 124.9757 112.9735 111.2045 110.053 138.7389 127.9225 118.8912 113.1863 113.6191 110.4794 111.7521 107.211 106.5091 106.9153 112.1917 122.5689 125.2393 117.8799 112.6019 129.518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 24 24 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 23 23 42 42 18 18 42 42 21 10 10 9 9 3 3 4 4 5 5 6 6 7 7 17 17 7 7 16 16 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 13 13 33 33 13 13 34 34 8 8 16 16 9 9 18 18 2 2 2 8 8 8 1 1 10 10 11 11 24 24 25 25 46 46 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 24 24 28 28 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 23 23 23 23 10 21 21 24 24 25 25 25 25 28 28 28 28 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 28 10 25 12 27 16 17 16 17 19 29 30 19 29 30 20 31 32 20 31 32 16 21 16 21 2 26 2 26 24 18 22 1 25 24 27 24 27 1 27 1 27 18 33 18 33 22 34 22 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 21 8 21 21 41 21 41 9 22 9 22 17 41 17 41 43 44 45 43 44 45 11 27 11 27 28 46 28 46 1 12 1 12 -178.8816 0.5616 179.9924 0.1334 179.3358 -0.5348 -0.4926 179.6369 87.7729 -34.756 -150.2538 -92.3887 145.0824 29.5847 89.5608 -32.3368 -148.0536 -90.2782 147.8241 32.1073 0.1815 179.4557 -178.1744 1.0998 1.2308 -179.2367 179.5726 -0.8948 179.5592 -177.9583 2.2374 173.9759 -5.231 159.5407 -20.3848 -21.8122 158.2624 179.8585 -0.3102 -0.099 179.7323 179.2613 -1.1231 -0.8657 178.7498 -179.2312 0.8159 0.8956 -179.0572 -179.1372 60.7567 -59.1758 -57.0146 -177.1207 62.9469 59.9431 -60.163 179.9045 -178.9888 60.5023 -60.0143 -57.4375 -177.9464 61.537 59.8334 -60.6754 178.808 178.7417 -0.5207 -0.8767 179.8609 0.4921 179.9871 -179.5554 -0.0604 2.7238 -177.4542 -177.9798 1.8422 177.9529 -1.5599 -1.8485 178.6387 -135.2277 -14.6938 104.2148 45.2559 165.7897 -75.3017 178.962 -1.109 -1.8251 178.1039 -178.8263 1.1173 1.2377 -178.8187 -0.7869 179.3746 179.2713 -0.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 16450 LenP2D= 49722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.53D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00388 0.00429 0.00493 0.00591 0.00783 0.00934 0.01166 0.01373 0.01435 0.01481 0.01555 0.01627 0.01659 0.01690 0.01780 0.01818 0.01842 0.01863 0.01970 0.01979 0.02045 0.02097 0.02120 0.02169 0.02214 0.02590 0.02809 0.03017 0.03612 0.04049 0.04174 0.05352 0.05376 0.05523 0.05543 0.05648 0.05708 0.06650 0.07286 0.07811 0.09347 0.09488 0.09510 0.10066 0.12884 0.12961 0.15405 0.15704 0.15904 0.15995 0.16000 0.16001 0.16006 0.16012 0.16036 0.16072 0.16120 0.16199 0.16241 0.16403 0.21007 0.21983 0.22215 0.22448 0.23121 0.23430 0.23654 0.24115 0.24336 0.24752 0.24851 0.24986 0.24999 0.25005 0.25028 0.25056 0.25208 0.25396 0.25762 0.26610 0.27169 0.28266 0.29811 0.29899 0.30595 0.31514 0.32001 0.32238 0.32320 0.32490 0.32970 0.33193 0.33374 0.33437 0.33531 0.33631 0.33776 0.33816 0.33863 0.33935 0.33982 0.33998 0.34033 0.34171 0.34516 0.35000 0.35666 0.36596 0.38174 0.38984 0.39149 0.39379 0.40574 0.41088 0.41801 0.44111 0.44799 0.45592 0.47595 0.49939 0.50630 0.52309 0.52793 0.61706 0.64381 0.75726 0.92498 0.94245 0.95480 0.98173 1.08472 RFO step: Lambda=-1.09473700D-08. 1 2 0.00041975 0.00000009 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 3.45485 3.40358 2.39825 2.45192 2.45069 2.44942 2.45829 2.61104 2.80504 2.80900 2.64651 2.64789 1.95898 2.53610 2.59008 2.58890 2.75622 2.71421 2.70770 2.74657 2.92026 2.08547 2.08837 2.91954 2.08495 2.08896 2.65001 2.05820 2.61791 2.06456 2.75822 2.08801 2.08729 2.08561 2.08737 2.08802 2.08415 2.71146 2.06743 2.87456 2.71479 2.69805 2.08274 2.08308 2.08912 2.61658 2.06119 1.56210 2.13775 2.12485 2.02058 2.23478 1.97872 2.06945 2.04520 2.00552 2.14262 2.03647 2.10289 2.18079 2.05940 2.04300 2.10057 2.10416 2.07846 1.97340 1.91247 1.87093 1.93288 1.91464 1.85476 1.97451 1.90746 1.87055 1.92831 1.91718 1.86159 2.10222 2.13360 2.04684 2.10419 2.09973 2.07893 2.17036 2.01471 2.09770 1.92220 1.93757 1.94255 1.88534 1.89123 1.88318 1.91702 1.94064 1.94193 1.88703 1.88514 1.89032 1.99421 2.21669 2.07213 2.11112 2.11629 2.05541 2.14445 2.14061 1.99808 1.95140 1.91502 2.41512 2.23667 2.05009 1.99634 1.97549 1.90116 1.90320 1.91711 1.89402 1.86991 1.96653 2.15647 2.16007 2.09352 1.98413 2.20552 -3.07558 0.01591 -3.13236 0.00450 3.04320 -0.09679 -0.09244 3.05076 1.53642 -0.62885 -2.63456 -1.61079 2.50712 0.50141 1.52202 -0.63436 -2.64535 -1.61400 2.51281 0.50182 0.02405 3.13490 -3.09343 0.01742 -0.00634 3.12457 3.11005 -0.04224 -3.12822 -3.05142 0.10943 3.03832 -0.03224 2.66959 -0.48621 -0.52334 2.60404 3.13765 0.00145 -0.00507 -3.14127 3.13155 -0.04579 -0.01163 3.09422 -3.13219 -0.01876 0.01099 3.12442 3.10990 1.02261 -1.07541 -1.01924 -3.10653 1.07864 1.02264 -1.06465 3.12052 3.11764 1.02965 -1.07910 -1.02069 -3.10868 1.06576 1.02836 -1.05962 3.11481 3.09894 -0.01053 -0.00864 -3.11811 0.01232 3.12427 -3.10144 0.01051 0.08011 -3.07902 -3.09085 0.03321 3.08745 -0.02550 -0.03413 3.13611 -2.91525 -0.77727 1.25799 0.23701 2.37499 -1.87294 3.09465 -0.03310 -0.11700 3.03844 -3.09180 0.03411 0.03752 -3.11976 -0.02419 3.11231 3.13313 -0.01356 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00008 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00007 -0.00005 0.00011 -0.00017 0.00006 0.00013 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00007 0.00011 0.00009 0.00008 0.00008 0.00007 0.00006 -0.00016 -0.00016 -0.00017 -0.00014 -0.00013 -0.00015 -0.00009 -0.00010 -0.00014 -0.00015 -0.00001 0.00014 0.00004 0.00019 0.00017 0.00004 -0.00011 0.00032 0.00033 -0.00029 -0.00019 -0.00028 -0.00018 -0.00002 -0.00002 -0.00007 -0.00008 0.00005 0.00010 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00004 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00007 -0.00006 0.00002 0.00002 -0.00002 -0.00002 -0.00010 0.00004 -0.00011 0.00003 0.00012 0.00012 -0.00003 -0.00003 -0.00035 -0.00065 -0.00045 -0.00049 -0.00079 -0.00060 0.00009 -0.00001 0.00008 -0.00002 -0.00010 -0.00008 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 3.45486 3.40358 2.39826 2.45190 2.45068 2.44942 2.45828 2.61105 2.80503 2.80899 2.64654 2.64788 1.95899 2.53606 2.59012 2.58894 2.75623 2.71416 2.70770 2.74655 2.92027 2.08548 2.08837 2.91954 2.08496 2.08897 2.65002 2.05819 2.61791 2.06455 2.75821 2.08801 2.08728 2.08560 2.08737 2.08802 2.08414 2.71144 2.06743 2.87458 2.71471 2.69806 2.08276 2.08310 2.08906 2.61658 2.06119 1.56210 2.13772 2.12486 2.02060 2.23479 1.97871 2.06945 2.04517 2.00553 2.14264 2.03645 2.10289 2.18077 2.05941 2.04300 2.10057 2.10415 2.07847 1.97340 1.91246 1.87093 1.93289 1.91461 1.85477 1.97451 1.90746 1.87057 1.92831 1.91717 1.86160 2.10222 2.13360 2.04684 2.10418 2.09973 2.07894 2.17037 2.01474 2.09767 1.92219 1.93757 1.94255 1.88534 1.89123 1.88318 1.91700 1.94063 1.94194 1.88703 1.88515 1.89032 1.99422 2.21666 2.07216 2.11112 2.11629 2.05542 2.14447 2.14057 1.99809 1.95138 1.91502 2.41514 2.23667 2.05007 1.99636 1.97542 1.90111 1.90332 1.91694 1.89407 1.87004 1.96652 2.15650 2.16005 2.09352 1.98412 2.20553 -3.07555 0.01593 -3.13239 0.00447 3.04319 -0.09674 -0.09243 3.05083 1.53653 -0.62876 -2.63448 -1.61071 2.50719 0.50147 1.52185 -0.63451 -2.64552 -1.61414 2.51268 0.50167 0.02396 3.13480 -3.09356 0.01727 -0.00634 3.12470 3.11009 -0.04205 -3.12805 -3.05138 0.10932 3.03864 -0.03191 2.66930 -0.48640 -0.52362 2.60386 3.13763 0.00142 -0.00514 -3.14135 3.13159 -0.04568 -0.01163 3.09427 -3.13224 -0.01877 0.01099 3.12446 3.11000 1.02272 -1.07530 -1.01912 -3.10641 1.07876 1.02276 -1.06453 3.12064 3.11764 1.02966 -1.07909 -1.02069 -3.10867 1.06576 1.02835 -1.05962 3.11481 3.09892 -0.01054 -0.00871 -3.11817 0.01234 3.12429 -3.10146 0.01049 0.08001 -3.07898 -3.09096 0.03324 3.08757 -0.02538 -0.03416 3.13607 -2.91560 -0.77792 1.25754 0.23651 2.37420 -1.87354 3.09474 -0.03310 -0.11692 3.03842 -3.09190 0.03402 0.03751 -3.11975 -0.02416 3.11234 3.13314 -0.01355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002615 0.000420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.614260e-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 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 19 20 20 20 21 22 23 24 25 26 26 26 27 27 24 28 23 11 11 12 12 13 14 15 18 23 42 10 21 24 25 28 16 17 19 29 30 20 31 32 18 33 22 34 21 35 36 37 38 39 40 22 41 26 25 27 43 44 45 28 46 1.8282 1.8011 1.2691 1.2975 1.2968 1.2962 1.3009 1.3817 1.4844 1.4865 1.4005 1.4012 1.0366 1.342 1.3706 1.37 1.4585 1.4363 1.4329 1.4534 1.5453 1.1036 1.1051 1.545 1.1033 1.1054 1.4023 1.0892 1.3853 1.0925 1.4596 1.1049 1.1045 1.1037 1.1046 1.1049 1.1029 1.4348 1.094 1.5212 1.4366 1.4277 1.1021 1.1023 1.1055 1.3846 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 13 13 14 18 18 23 10 9 3 3 4 5 5 6 7 7 16 7 7 7 19 19 29 7 7 7 20 20 31 13 13 18 13 13 22 8 8 16 14 14 14 35 35 36 15 15 15 38 38 39 9 9 18 17 17 21 2 2 8 1 1 10 11 11 24 23 23 23 43 43 44 25 25 28 1 1 12 1 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 14 15 15 23 42 42 21 24 4 25 25 6 28 28 16 17 17 19 29 30 29 30 30 20 31 32 31 32 32 18 33 33 22 34 34 16 21 21 35 36 37 36 37 37 38 39 40 39 40 40 18 22 22 21 41 41 8 26 26 10 25 25 24 27 27 43 44 45 44 45 45 28 46 46 12 27 27 89.5017 122.4839 121.7449 115.7704 128.0433 113.3725 118.5705 117.1816 114.9077 122.763 116.681 120.4868 124.9501 117.9947 117.0552 120.3535 120.5597 119.0867 113.0673 109.5763 107.1964 110.7461 109.7007 106.2701 113.1309 109.2895 107.1747 110.4842 109.8465 106.6615 120.4482 122.2463 117.2754 120.5611 120.3056 119.1139 124.3525 115.4345 120.1896 110.1337 111.0145 111.2997 108.022 108.3596 107.8983 109.837 111.1905 111.2644 108.1187 108.0106 108.3073 114.2598 127.0072 118.7242 120.9584 121.2546 117.7661 122.8677 122.6478 114.4815 111.8067 109.7223 138.3763 128.1519 117.4616 114.382 113.1871 108.9283 109.0456 109.8424 108.5191 107.1377 112.674 123.5567 123.7628 119.9498 113.6824 126.3672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 24 24 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 23 23 42 42 18 18 42 42 21 10 10 9 9 3 3 4 4 5 5 6 6 7 7 17 17 7 7 16 16 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 13 13 33 33 13 13 34 34 8 8 16 16 9 9 18 18 2 2 2 8 8 8 1 1 10 10 11 11 24 24 25 25 46 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 24 24 28 28 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 23 23 23 23 10 21 21 24 24 25 25 25 25 28 28 28 28 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 25 25 25 25 27 27 27 27 28 28 28 10 25 12 27 16 17 16 17 19 29 30 19 29 30 20 31 32 20 31 32 16 21 16 21 2 26 2 26 24 18 22 1 25 24 27 24 27 1 27 1 27 18 33 18 33 22 34 22 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 8 21 8 21 21 41 21 41 9 22 9 22 17 41 17 41 43 44 45 43 44 45 11 27 11 27 28 46 28 46 1 12 1 -176.2177 0.9117 -179.4709 0.2576 174.3624 -5.5457 -5.2964 174.7955 88.0305 -36.0306 -150.949 -92.2917 143.6472 28.7288 87.2052 -36.3459 -151.5674 -92.4752 143.9737 28.7522 1.3778 179.6163 -177.2402 0.9983 -0.363 179.0246 178.1925 -2.4199 -179.2335 -174.8335 6.2697 174.0828 -1.8473 152.9564 -27.858 -29.985 149.2006 179.7742 0.083 -0.2903 -179.9816 179.4243 -2.6234 -0.6663 177.286 -179.4611 -1.075 0.6297 179.0158 178.184 58.5912 -61.6165 -58.398 -177.9908 61.8015 58.5929 -60.9999 178.7924 178.6274 58.9947 -61.8277 -58.4814 -178.114 61.0635 58.9208 -60.7119 178.4656 177.5564 -0.6032 -0.4951 -178.6547 0.706 179.0075 -177.6992 0.6023 4.5897 -176.4149 -177.0927 1.9027 176.8978 -1.4613 -1.9553 179.6856 -167.0313 -44.5341 72.0775 13.5796 136.0768 -107.3116 177.3103 -1.8963 -6.7038 174.0896 -177.147 1.9541 2.1499 -178.749 -1.3859 178.322 179.5151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.27339999999975 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3.771097 4.995193 0.000000 1.828226 7.012589 3.678317 3.059690 4.857307 4.533684 7.739750 4.667726 2.286178 1.369986 2.603824 3.962614 6.367237 8.510069 8.725457 5.951705 5.596618 4.659801 8.919644 9.260874 3.540896 4.217534 5.931286 0.000000 2.679344 7.066675 2.347403 2.393402 4.268464 4.657289 8.626033 4.811871 3.020762 2.623573 1.458526 3.726219 7.246070 9.547527 9.449197 6.583808 6.683503 5.200990 9.996017 9.913459 4.390305 5.346427 5.866589 1.436604 0.000000 7.998618 2.451005 4.807462 3.502832 9.763889 10.401680 6.896677 2.458419 4.671824 5.901359 4.509303 9.446324 5.971505 8.339723 6.757131 4.552696 6.656918 3.816437 9.124338 6.760697 4.832929 6.185638 1.521153 6.173938 5.749017 0.000000 2.676671 8.443857 2.763972 3.603622 2.865891 3.644942 9.987739 6.221062 4.390579 3.765159 2.467060 2.517666 8.607723 10.850772 10.849204 7.995834 7.953966 6.619621 11.235849 11.333206 5.748394 6.588439 7.223792 2.407439 1.427748 6.968403 0.000000 1.801098 9.331723 4.124584 4.687096 2.343233 2.335578 10.260550 7.024829 4.821636 3.850002 3.680842 1.436297 8.896571 10.959040 11.267688 8.493609 8.039444 7.180524 11.267195 11.813431 6.088909 6.656285 8.163163 2.555209 2.340901 8.089091 1.384634 0.000000 8.962440 6.724857 10.554939 8.678059 12.855377 11.795938 2.125787 6.359464 6.311109 6.751427 9.421087 11.755393 2.686947 1.103583 3.371502 4.062053 2.631313 5.021001 2.194121 3.982785 4.994146 3.940822 7.073094 8.119665 9.243571 8.559786 10.504411 10.514674 0.000000 10.486633 6.709052 11.526242 9.626461 14.292632 13.371309 2.096327 6.948219 7.472886 8.121504 10.469006 13.245545 3.338093 1.105119 2.542937 4.488665 3.929150 5.740803 2.181917 3.067651 6.105404 5.300788 7.351666 9.479015 10.482540 8.866945 11.809114 11.951725 1.767076 0.000000 9.891362 3.700260 9.413612 7.716469 13.188573 12.810735 2.123766 4.654886 6.182101 7.272562 8.611921 12.363143 2.671979 3.369618 1.103311 2.597923 4.069727 3.915271 3.980010 2.190249 4.975654 5.006166 4.583724 8.446116 9.046026 6.026443 10.445962 10.961109 4.214194 3.574970 0.000000 10.901006 5.394421 10.986648 9.227291 14.432494 13.829170 2.098082 6.231307 7.417054 8.350437 10.105515 13.513447 3.336073 2.543567 1.105432 3.902598 4.513494 5.289532 3.063981 2.183686 6.100141 5.743173 6.278734 9.622797 10.389930 7.745938 11.773070 12.145643 3.575808 2.319189 1.771625 0.000000 8.374839 2.131264 7.592336 5.755651 11.498966 11.281390 2.726144 2.698294 4.510899 5.717492 6.745339 10.735825 2.214649 4.204093 2.572305 1.089151 3.492913 2.133689 5.084877 2.920262 3.451986 3.943187 2.732465 6.793293 7.272353 4.243656 8.695328 9.307982 4.623366 4.658407 2.062997 3.614893 0.000000 7.025980 6.357187 8.937546 7.251165 10.929088 9.843946 2.718502 5.338766 4.643243 4.907852 7.805606 9.815076 2.215527 2.575526 4.199351 3.480833 1.092516 3.943108 2.951177 5.069213 3.438171 2.141386 6.359626 6.269581 7.464485 7.747677 8.660688 8.598494 2.063579 3.613609 4.615994 4.662299 4.409082 0.000000 10.363268 8.227399 12.079025 10.456691 14.244817 13.074090 3.472716 8.030573 7.939851 8.320796 11.049221 13.121224 4.321414 2.187329 4.295855 5.672125 4.276294 6.694292 1.104927 5.346293 6.657468 5.547476 8.681279 9.664298 10.812842 10.182320 12.011635 11.945991 2.527016 2.513075 4.993566 3.856306 6.122460 3.518707 0.000000 10.443546 7.091061 11.439272 9.892104 14.152448 13.235263 2.797535 7.213832 7.573262 8.191922 10.521636 13.121725 3.771423 2.198246 3.187196 4.866655 4.206468 6.006399 1.104544 4.516561 6.279003 5.472297 7.668973 9.501631 10.485947 9.151553 11.749180 11.868591 3.113673 2.541638 3.639090 2.598342 5.106534 3.856725 1.787749 0.000000 8.894943 7.111639 10.450478 8.966462 12.683223 11.623070 2.824399 6.647032 6.419059 6.822165 9.470594 11.598793 3.207372 2.201176 3.891265 4.476692 3.017726 5.319195 1.103657 5.198293 5.195509 4.154999 7.404654 8.132196 9.235313 8.856208 10.423398 10.404262 2.565507 3.107377 4.275750 3.773767 5.079567 2.446680 1.790847 1.785319 0.000000 11.586225 4.574416 10.966894 9.035211 14.877960 14.531175 3.472270 6.054651 7.842184 8.940702 10.124581 14.068035 4.302928 4.298272 2.182935 4.230597 5.678018 5.514202 5.344335 1.104590 6.652028 6.679899 5.679455 10.106268 10.663925 6.982432 12.090845 12.650231 4.996346 3.862026 2.518363 2.512516 3.480182 6.107054 6.083969 5.078113 6.003806 0.000000 11.041735 5.403458 11.158721 9.097516 14.571302 13.984408 2.805583 6.289209 7.570052 8.484968 10.163082 13.657456 3.766488 3.197053 2.200423 4.172620 4.885344 5.459057 4.523497 1.104932 6.294376 6.010187 6.273353 9.738189 10.488859 7.676561 11.891586 12.280863 3.647611 2.608165 3.112717 2.544640 3.829876 5.097262 5.087484 4.586288 5.266126 1.788886 0.000000 10.038653 3.689948 9.598697 7.543805 13.330029 12.970773 2.827275 4.713950 6.353741 7.417767 8.664467 12.511266 3.189422 3.895393 2.199805 2.975089 4.477528 4.127310 5.199305 1.102883 5.202240 5.305927 4.554669 8.567280 9.147128 5.915253 10.567565 11.101023 4.282562 3.779272 2.555462 3.107662 2.400808 5.058123 6.008755 5.258436 5.646447 1.786004 1.789634 0.000000 4.544148 6.410605 6.953671 5.477527 8.455380 7.393379 4.623401 4.587696 2.772518 2.565474 5.784217 7.334420 3.468196 4.962843 5.954530 3.948581 2.165364 3.472016 5.302410 6.694320 2.172164 1.094038 5.920610 3.882246 5.183594 6.999556 6.277757 6.127657 4.444880 5.982848 6.041364 6.658610 5.036455 2.484625 5.908789 6.077797 4.554374 7.705591 6.919578 6.324972 0.000000 5.647529 3.254377 3.947004 2.074172 8.084817 8.293578 5.751128 1.036648 2.102882 3.355759 3.064338 7.510879 4.505480 7.015235 6.170832 3.349987 4.701182 2.046421 7.717090 6.470700 2.466050 3.895422 2.104128 3.833166 3.824654 2.571835 5.221423 6.084560 7.006406 7.765159 5.646792 7.188912 3.708876 5.768558 8.705085 7.989888 7.250840 7.067400 7.215805 5.663852 4.557787 0.000000 7.201267 3.353583 3.822611 2.531262 8.754326 9.479309 7.377581 2.563403 4.221353 5.322984 3.527576 8.484061 6.309096 8.764708 7.432009 4.954742 6.774264 3.954219 9.543594 7.470121 4.676409 6.092395 2.202006 5.401876 4.831203 1.102138 5.991962 7.155798 8.866225 9.369837 6.766409 8.452855 4.863947 7.861684 10.576516 9.672297 9.185370 7.804888 8.319456 6.578055 6.775383 2.225313 0.000000 8.852879 2.685422 5.586752 4.241655 10.531563 11.225149 7.344654 3.267647 5.551530 6.766108 5.318194 10.253875 6.533674 8.792276 7.063499 5.116675 7.323264 4.548949 9.692934 6.835683 5.641325 6.945975 2.148688 7.038867 6.589223 1.102317 7.774973 8.915171 9.018133 9.207552 6.383427 8.055956 4.654529 8.402133 10.736349 9.702697 9.528248 6.949337 7.727138 5.939068 7.792162 3.462835 1.804043 0.000000 8.450329 2.851985 4.922237 4.073442 10.022331 10.763890 7.340809 3.094438 5.215942 6.434595 4.858198 9.771058 6.467915 8.800650 7.111561 5.058111 7.188135 4.387015 9.443610 7.255844 5.401054 6.741377 2.152578 6.645892 6.134774 1.105516 7.281871 8.445819 9.119347 9.344343 6.256107 8.020515 4.693992 8.268214 10.529164 9.365991 9.141840 7.386099 8.242901 6.519137 7.551530 3.207606 1.791891 1.776360 0.000000 3.728437 8.873553 2.531063 3.940708 2.686620 4.126415 10.828440 6.766960 5.234923 4.764173 2.730832 2.853467 9.451612 11.761902 11.604727 8.731441 8.892119 7.336459 12.160871 12.051849 6.604692 7.546042 7.621735 3.435164 2.224814 7.154233 1.090736 2.187601 11.458265 12.703287 11.138229 12.544786 9.347463 9.645122 12.971366 12.626002 11.359716 12.753336 12.659318 11.254229 7.303251 5.742476 6.132762 7.910109 7.387689 0.000000 0.2968808 0.0705639 0.0579011 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= 298 298 299 299 299 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 16403 LenP2D= 49513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.82D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 298 298 298 298 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1720.46617711839 -1720.38206460314 0.084112515251 -1706.07640405795 14.305660545189 -1720.26722825439 -14.190824196442 -1718.47134250516 1.795885749234 -1721.19527350476 -2.723930999598 -1721.15844656826 0.036826936499 -1721.21792763960 -0.059481071346 -1721.22731896238 -0.009391322777 -1721.22888878423 -0.001569821855 -1721.22926225026 -0.000373466029 -1721.22933426740 -0.000072017137 -1721.22933987586 -0.000005608463 -1721.22942287078 -0.000082994920 -1721.22940643493 0.000016435851 -1721.22942663804 -0.000020203111 -1721.22942697867 -0.000000340629 -1721.22942924490 -0.000002266228 -1721.22942953355 -0.000000288647 -1721.22942956750 -0.000000033955 -1721.22942956840 -0.000000000893 -1721.22942956841 -0.000000000010 -1721.22942956843 -0.000000000024 -1721.22942957 23 1.716031220667e+03 -9.431535419984e+03 3.296877206922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. -4.86025050e+00 3.47790923e-01 -2.87725071e-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 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011644305 0.034815003 -0.030595880 -0.075185711 -0.012146776 0.006571436 0.067041022 -0.071461020 0.018048185 -0.085452685 0.010285497 0.040897211 0.082747769 -0.045636625 0.036847870 -0.003751673 0.076543382 -0.068900292 -0.015380632 0.000675473 -0.000843496 0.010127994 -0.004417574 0.003796382 -0.017330483 -0.036905410 0.023622923 0.020572096 0.028885429 -0.019901359 0.016939042 0.046040042 -0.043849849 -0.060994257 -0.026626513 0.027352401 0.004677513 0.004599650 -0.003683990 0.002914123 0.005459375 0.008327128 0.005676111 -0.007980515 -0.007261934 -0.018394268 -0.007895176 0.005952871 -0.018545481 0.001117328 -0.001090007 0.015237222 -0.003575489 0.002249865 -0.000482420 -0.000910909 -0.008569251 -0.000419598 -0.000370561 0.009724041 -0.008569830 0.004449712 -0.002405080 0.024479970 0.001049336 0.000137540 0.068252381 0.024608154 -0.016920833 -0.027909316 -0.003356209 0.005325149 0.016379406 -0.000006723 -0.001636560 0.010410506 -0.012142896 0.014704837 0.002539943 -0.014944301 0.012897267 0.004589074 -0.008641234 0.007592737 -0.004971160 -0.006287118 0.001130824 0.005356722 -0.002968861 -0.000974314 -0.005453042 0.008507986 -0.002528629 0.004321539 0.002593856 0.001457126 0.008370763 0.004649388 -0.002177189 0.001065381 0.001878902 -0.002704316 -0.002892627 0.004405578 -0.002273628 -0.003448995 -0.004003469 0.001569250 0.004239271 0.000112630 0.000187217 -0.003458958 -0.003564189 0.001197213 -0.003295353 0.005295731 -0.002290777 0.003329878 -0.000450632 -0.000007154 -0.000285808 -0.001277604 0.000538716 -0.009987533 0.004716376 -0.002515097 0.000590363 0.003165167 -0.002407143 -0.002575070 0.001110172 -0.001996510 0.000572417 -0.000560499 -0.003521289 -0.000001302 0.001166136 -0.001073612 0.085452685 0.022898418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1721.27450919126 -1721.27451142584 -0.000002234587 -1721.27472579596 -0.000214370120 -1721.27470818109 0.000017614872 -1721.27472906299 -0.000020881893 -1721.27472907149 -0.000000008501 -1721.27473080493 -0.000001733442 -1721.27473085007 -0.000000045145 -1721.27473085364 -0.000000003567 -1721.27473085404 -0.000000000401 -1721.27473085432 -0.000000000277 -1721.27473085433 -0.000000000011 -1721.27473085441 -0.000000000085 -1721.27473085 13 1.714369432241e+03 -9.378966446224e+03 3.271626333929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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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-0.111348 -0.073655 -0.049624 -0.041615 -0.027887 -0.018362 0.010363 0.014257 0.043136 0.050478 0.054637 0.055497 0.071290 0.076074 0.082151 0.088348 0.093007 0.099470 0.103227 0.104238 0.111742 0.118514 0.123171 0.126890 0.134198 0.138132 0.142465 0.148132 0.149086 0.153213 0.156303 0.159110 0.161503 0.166809 0.168271 0.174249 0.176192 0.180110 0.197922 0.202968 0.206111 0.211296 0.217508 0.221032 0.222249 0.230341 0.236493 0.240307 0.247755 0.250196 0.251779 0.254830 0.260269 0.267736 0.273032 0.273914 0.277530 0.285856 0.290170 0.293810 0.303290 0.307855 0.309927 0.313781 0.318681 0.328034 0.331197 0.338957 0.339857 0.352390 0.355315 0.357484 0.361143 0.364051 0.366681 0.373775 0.379706 0.387061 0.389497 0.393066 0.399309 0.403126 0.407656 0.419474 0.425595 0.435134 0.436938 0.453225 0.455486 0.460240 0.469933 0.480309 0.485148 0.493772 0.495401 0.503998 0.508549 0.514749 0.524340 0.532290 0.537139 0.539553 0.547464 0.559378 0.565464 0.575806 0.579348 0.591356 0.604796 0.606192 0.616150 0.622639 0.631612 0.648543 0.650047 0.660521 0.677432 0.681256 0.689749 0.692358 0.708469 0.712877 0.733936 0.742990 0.757607 0.761364 0.778795 0.782730 0.801163 0.808058 0.816692 0.824662 0.833679 0.847302 0.856181 0.859255 0.895919 0.903765 0.921805 0.926516 0.932270 0.943163 0.945554 0.953252 0.967783 0.978579 0.990860 1.006412 1.025391 1.032105 1.043957 1.050261 1.054886 1.061260 1.071200 1.084064 1.088196 1.103575 1.107409 1.108855 1.135162 1.141071 1.150763 1.186759 1.205589 1.229025 1.251198 1.264334 1.288255 1.295063 1.345466 1.355942 1.407906 1.437214 1.445809 1.453794 1.503284 1.534432 1.549142 1.554119 1.571984 1.676692 1.729548 1.745247 5.058379 5.086610 5.209686 7.467375 22.264697 22.277221 22.402220 22.477265 22.480017 22.498157 22.548265 22.571655 22.589935 22.595070 22.611003 22.621087 22.648160 22.685830 22.718150 22.758899 31.308830 31.357115 31.474863 31.506887 31.525783 31.565941 41.444655 41.452106 41.528242 41.540019 41.555934 191.740773 121.095751 29.116683 29.117008 29.117122 29.117168 29.117503 22.047478 22.046943 22.046248 22.044817 22.045478 22.043398 15.958788 15.954768 15.953533 15.956424 15.955174 15.954834 15.958650 15.958609 15.952497 15.953500 15.953701 15.954211 15.952120 15.957014 15.956982 15.954568 18.393221 17.454898 17.461026 17.471983 2.485374 2.476067 2.317622 2.234201 2.771014 2.802940 1.829148 2.060592 1.806092 1.748534 1.820946 2.046827 1.422030 1.926921 1.651476 1.837065 1.812082 1.864727 1.804794 1.685687 1.539419 1.790709 1.660262 1.561848 1.618796 1.601781 2.076892 1.497911 2.370529 1.657249 1.449611 1.628814 1.812839 1.976667 1.926495 2.153374 1.623083 1.203842 1.710258 1.524065 1.184091 1.624545 1.285328 1.747400 1.271827 1.270311 1.541838 1.246681 1.168592 1.542614 1.185846 1.372962 1.661302 1.722863 1.349346 1.387399 1.221656 1.604377 1.413810 1.485930 1.526705 1.518081 2.230867 2.091712 2.375488 2.394195 1.668353 2.302456 2.427157 2.577804 1.650457 2.381490 1.911719 2.028836 2.089606 2.569127 2.296616 1.675532 2.045356 2.278415 1.913701 2.016186 2.845757 2.173594 1.484213 2.866908 1.606189 1.120199 0.961121 1.504146 2.474158 1.559245 1.835056 1.857043 1.544942 1.897261 1.591645 1.601289 1.424287 1.185287 1.003418 1.244035 2.337603 1.810226 1.756685 1.437089 1.416363 1.573390 1.675518 1.356684 1.654645 1.730975 1.528985 1.563736 1.795160 1.745906 2.451870 1.902376 1.806085 1.468324 1.987961 1.713258 1.821938 2.120331 1.496857 1.821229 1.469203 1.671789 1.356155 1.371934 1.618418 1.649765 1.984703 2.141253 1.552612 1.561048 1.607552 1.803729 1.715990 2.012733 1.736771 1.737094 1.852755 2.235227 1.633150 1.863403 1.593511 1.852164 1.803787 1.862444 2.271282 1.978555 1.971558 2.237061 2.545617 1.854949 2.767526 2.254974 1.995901 2.055281 2.552779 2.353987 1.883272 1.719862 2.745576 2.362548 2.320541 2.354743 2.660832 2.495907 2.658795 1.794073 2.441004 2.349431 2.307704 2.573746 2.013605 2.336380 2.356312 2.361787 2.260209 2.810354 2.270388 2.458849 2.652371 2.304608 2.362887 2.248866 2.478747 2.420116 2.352829 2.349859 2.397799 2.440506 2.367746 2.500773 2.257245 2.152225 2.352241 2.381000 2.534204 2.589292 2.371563 2.389717 2.436727 2.290771 2.620982 2.586105 2.430468 2.897640 2.498965 2.931638 2.778798 2.903286 2.796786 2.642190 2.872040 2.850028 2.862200 2.817489 2.853423 2.886075 2.736503 2.859448 2.972012 2.748418 2.959356 2.660480 2.824141 2.568838 2.664699 2.605952 2.798464 2.794320 2.804673 2.641567 2.871608 2.938103 2.868254 2.633819 2.791703 2.912387 2.803943 2.843076 2.779048 3.691266 3.706963 2.903950 3.326470 3.324307 3.474465 3.619073 4.228140 4.279521 4.682876 4.646231 4.197714 4.951217 5.317379 5.350999 13.833362 13.879570 13.863355 29.833842 57.413761 57.409937 57.404615 57.408725 57.406611 57.409108 57.401625 57.402507 57.390014 57.401758 57.383270 57.389805 57.398548 57.389948 57.401875 57.384503 80.066169 80.067000 80.086418 80.074849 80.070897 80.042702 105.852152 105.851707 105.846016 105.840292 105.838779 495.368753 1.714369432241D+03 PT19122.400S Thu Oct 5 01:45:44 2017 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 S O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.437777 -0.227129 -0.183816 -0.198652 -0.179533 -0.193942 -0.155401 -0.477710 -0.038511 -0.050260 0.045214 0.100100 0.555638 -0.384039 -0.391629 -0.508712 -0.348349 0.327864 -0.667393 -0.661396 -0.089385 -0.311400 0.234163 -0.393837 0.373840 -0.810589 -0.304174 -0.147994 0.226857 0.231391 0.244849 0.226238 0.307557 0.234205 0.229152 0.226585 0.245765 0.232691 0.217189 0.252043 0.273063 0.404836 0.262142 0.253066 0.254977 0.326649 0.00000 -18.75275 -14.21952 -14.21221 -14.07659 -14.06008 -14.05689 -14.05078 -10.02092 -10.00991 -9.99864 -9.99684 -9.99329 -9.98724 -9.97476 -9.96856 -9.96502 -9.96010 -9.94254 -9.94201 -9.92469 -9.92419 -9.91587 -9.90127 -7.75637 -5.77856 -5.77383 -5.76731 -1.11292 -1.10430 -0.96666 -0.96120 -0.95446 -0.94897 -0.91709 -0.88205 -0.85773 -0.80710 -0.77718 -0.76602 -0.73909 -0.72977 -0.71583 -0.70749 -0.67755 -0.67312 -0.65502 -0.62184 -0.61686 -0.59557 -0.58932 -0.56092 -0.53874 -0.52822 -0.52423 -0.50715 -0.50101 -0.48000 -0.47906 -0.47302 -0.46897 -0.46392 -0.45786 -0.44720 -0.44159 -0.43694 -0.42587 -0.42472 -0.42029 -0.41955 -0.41413 -0.40880 -0.40453 -0.40008 -0.39573 -0.38045 -0.37642 -0.36819 -0.36553 -0.36213 -0.35319 -0.35259 -0.34970 -0.34655 -0.33962 -0.33937 -0.33511 -0.32994 -0.30300 -0.28477 -0.27515 -0.27168 -0.26542 -0.26081 -0.25460 -0.25447 -0.24287 -0.23582 -0.22483 -0.21814 -0.20589 -0.20271 -0.15790 -0.14206 -0.11135 -0.07365 -0.04962 -0.04161 -0.02789 -0.01836 0.01036 0.01426 0.04314 0.05048 0.05464 0.05550 0.07129 0.07607 0.08215 0.08835 0.09301 0.09947 0.10323 0.10424 0.11174 0.11851 0.12317 0.12689 0.13420 0.13813 0.14246 0.14813 0.14909 0.15321 0.15630 0.15911 0.16150 0.16681 0.16827 0.17425 0.17619 0.18011 0.19792 0.20297 0.20611 0.21130 0.21751 0.22103 0.22225 0.23034 0.23649 0.24031 0.24775 0.25020 0.25178 0.25483 0.26027 0.26774 0.27303 0.27391 0.27753 0.28586 0.29017 0.29381 0.30329 0.30785 0.30993 0.31378 0.31868 0.32803 0.33120 0.33896 0.33986 0.35239 0.35532 0.35748 0.36114 0.36405 0.36668 0.37378 0.37971 0.38706 0.38950 0.39307 0.39931 0.40313 0.40766 0.41947 0.42560 0.43513 0.43694 0.45323 0.45549 0.46024 0.46993 0.48031 0.48515 0.49377 0.49540 0.50400 0.50855 0.51475 0.52434 0.53229 0.53714 0.53955 0.54746 0.55938 0.56546 0.57581 0.57935 0.59136 0.60480 0.60619 0.61615 0.62264 0.63161 0.64854 0.65005 0.66052 0.67743 0.68126 0.68975 0.69236 0.70847 0.71288 0.73394 0.74299 0.75761 0.76136 0.77879 0.78273 0.80116 0.80806 0.81669 0.82466 0.83368 0.84730 0.85618 0.85925 0.89592 0.90376 0.92180 0.92652 0.93227 0.94316 0.94555 0.95325 0.96778 0.97858 0.99086 1.00641 1.02539 1.03211 1.04396 1.05026 1.05489 1.06126 1.07120 1.08406 1.08820 1.10358 1.10741 1.10886 1.13516 1.14107 1.15076 1.18676 1.20559 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 0.74114 1.22719 0.97985 1.00466 1.11910 0.83318 1.78929 1.80076 1.80322 0.21179 0.20977 0.20954 0.58719 0.73811 0.76740 0.29107 0.61128 0.69135 1.13251 0.85922 0.97149 0.86291 1.04565 1.17756 1.15728 0.22492 0.42120 0.41753 1.13278 0.85882 0.99199 0.93452 1.09888 0.96649 1.21508 0.33239 0.25782 0.41196 1.13271 0.85889 0.98311 0.94362 0.94879 1.30582 1.04437 0.23669 0.44965 0.32917 1.13278 0.85881 0.99234 0.93312 1.05746 1.10703 1.11561 0.29062 0.34835 0.37505 1.13278 0.85881 0.99198 0.93539 1.36423 0.93175 0.98185 0.45802 0.25744 0.30840 1.15919 0.83103 0.81841 0.73959 0.95809 1.01581 1.09106 0.03665 0.17768 0.31784 1.15915 0.83104 0.82647 0.76137 1.03201 1.03987 1.05047 0.22827 0.24468 0.28058 1.15986 0.83005 0.89605 0.81463 0.94456 1.01453 0.91169 0.04804 0.22608 0.25650 1.15983 0.83012 0.89160 0.81358 0.90290 1.02464 0.95462 -0.00409 0.21678 0.25529 1.15964 0.83052 0.89218 0.64589 0.95766 0.97532 0.97883 0.13811 0.15535 0.23293 1.15962 0.83053 0.89159 0.62855 0.98339 0.96539 0.97490 0.11519 0.14809 0.22013 1.17444 0.81396 0.77107 0.34228 0.84076 0.87577 0.83806 -0.11279 -0.06974 -0.00175 1.17432 0.81426 0.73456 0.64296 0.91927 0.84986 0.86572 0.18499 0.13790 0.07460 1.17432 0.81425 0.73498 0.64864 0.87963 0.86807 0.88617 0.15465 0.15268 0.09044 1.17421 0.81399 0.73967 0.58254 0.91550 0.88452 0.86802 0.13947 0.17040 0.20201 1.17432 0.81405 0.74781 0.54710 0.92093 0.86386 0.84850 0.05636 0.17192 0.20226 1.17441 0.81383 0.76666 0.36353 0.94478 0.81209 0.80588 -0.11391 0.04891 0.06630 1.17424 0.81438 0.72600 0.68511 0.93218 0.92594 0.85210 0.22788 0.21018 0.10590 1.17424 0.81438 0.72592 0.68605 0.93100 0.92300 0.85772 0.22580 0.19975 0.11193 1.17428 0.81391 0.76207 0.37283 0.85779 0.88224 0.86952 0.00809 0.12912 0.17424 1.17438 0.81398 0.75426 0.57007 0.94161 0.84913 0.82109 0.04994 0.14897 0.16753 1.17461 0.81413 0.79753 0.25576 0.87607 0.79680 0.78554 0.02263 0.12833 0.13317 1.17445 0.81393 0.75718 0.61943 0.88331 0.83312 0.82853 0.08232 0.16422 0.20402 1.17430 0.81413 0.75955 0.29575 0.90535 0.83662 0.85243 -0.10704 -0.02147 0.07519 1.17416 0.81430 0.72449 0.73165 0.91460 0.91681 0.91638 0.18832 0.20321 0.20660 1.17437 0.81402 0.75844 0.54921 0.92872 0.87223 0.81473 0.12778 0.10603 0.13938 1.17433 0.81409 0.75338 0.54179 0.78318 0.90376 0.90315 -0.05706 0.10008 0.17632 0.51577 0.24863 0.51490 0.24822 0.51383 0.23243 0.51556 0.25494 0.50326 0.17149 0.51608 0.24291 0.50790 0.26349 0.50925 0.26635 0.51002 0.25016 0.50765 0.26072 0.50976 0.27733 0.50928 0.23666 0.50874 0.21133 0.46648 0.12078 0.50550 0.22397 0.50404 0.24458 0.50251 0.24565 0.49771 0.16897 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 S O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.384095 -0.270260 -0.200726 -0.232831 -0.211158 -0.220657 -0.145339 -0.453915 -0.101988 -0.045271 0.033573 0.082632 0.527947 -0.398433 -0.403840 -0.490334 -0.347107 0.317526 -0.653914 -0.649799 -0.044063 -0.290957 0.215428 -0.360506 0.415189 -0.790527 -0.284918 -0.093025 0.235604 0.236881 0.253738 0.229502 0.325249 0.241011 0.228613 0.224400 0.239821 0.231634 0.212910 0.254063 0.279928 0.412744 0.270536 0.251381 0.251839 0.333327 0.00000 -5.62345135e+00 6.77343819e-01 -5.85277849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.2934 1.7216 -1.4876 14.4734 -179.1471 -176.6773 -172.6525 -22.0557 25.9221 3.3336 -2.9881 -0.5184 3.5065 -22.0557 25.9221 3.3336 -814.2195 -19.0086 64.9127 -62.9586 -16.2017 48.7148 -50.8732 -7.3174 16.2900 49.4957 -19294.4112 -2415.6715 -2317.8087 -1334.4629 1506.5991 -518.4370 1016.4384 477.2386 990.2894 -3636.7057 -3499.3322 -795.9734 577.6735 279.5552 -282.8076 0 -1721.2747309 3.904E-9 1.092E-5 -2.221592,-0.385403,2.6069949,-16.3978636,19.2724822,2.4784539 C01 [X(C16H18N6O5S1)] -5.6234514 0.6773438 -0.5852778 @ 0.000006325 0.000009730 -0.000000583 -0.000004905 -0.000005285 0.000003632 -0.000008541 0.000014086 -0.000005889 0.000015348 -0.000002002 -0.000010522 0.000006963 0.000001340 -0.000002154 0.000002027 -0.000001853 0.000002319 -0.000016938 -0.000000927 0.000002965 -0.000005058 -0.000015555 0.000017295 0.000027371 0.000015348 -0.000001147 -0.000026109 -0.000007443 0.000002074 -0.000003511 -0.000010164 0.000005801 -0.000037453 0.000007510 0.000012981 0.000014625 0.000000702 -0.000004856 0.000007349 -0.000001421 0.000004729 0.000005299 -0.000001000 -0.000003361 -0.000000854 0.000003501 0.000002273 -0.000009490 -0.000001275 0.000003511 0.000002396 0.000001971 -0.000004859 -0.000002213 -0.000000258 -0.000002700 0.000000067 -0.000002762 0.000003919 -0.000024804 0.000002361 -0.000010922 0.000011080 -0.000000215 0.000008430 0.000012160 0.000014402 -0.000016920 0.000019493 -0.000032030 0.000024308 -0.000016281 0.000023592 -0.000014451 -0.000021021 -0.000055985 -0.000021374 -0.000003241 -0.000002907 0.000004518 0.000027461 0.000011261 -0.000011722 0.000002007 0.000002863 0.000003537 -0.000001392 -0.000002307 0.000000549 -0.000001499 0.000000558 -0.000002055 -0.000003538 -0.000000970 0.000001485 0.000002511 -0.000003005 -0.000003143 -0.000002358 0.000002059 0.000003401 0.000000232 0.000002500 0.000003520 0.000000308 0.000003159 0.000001510 -0.000002573 0.000002034 0.000001874 0.000001241 -0.000004259 -0.000002063 0.000000526 -0.000003944 0.000000301 -0.000000515 -0.000003567 0.000000150 -0.000002225 0.000002379 0.000001296 0.000004386 0.000000085 -0.000003469 0.000006245 0.000007283 0.000005094 0.000007699 0.000011858 0.000004369 0.000008971 0.000015474 -0.000001981 0.000002429 0.000003079 -0.000001671 388.27339999999975 AuxInfo=1/0/N:19,20,26,14,15,17,22,16,27,23,13,21,18,25,28,24,8,9,10,7,11,12,2,3,4,5,6,1/E:(1,2)(4,5)(24,25)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1,27.1/rA:46SO1O1O1O1O1NNN2N2NNC3CCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s14;s15;s9s18;s17s21;s2s8;s1s10;s11s24;s23;s25;s1s12s27;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;s8;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000100918 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H18N6O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.27339999999975 0 1 AuxInfo=1/0/N:19,20,26,14,15,17,22,16,27,23,13,21,18,25,28,24,8,9,10,7,11,12,2,3,4,5,6,1/E:(1,2)(4,5)(24,25)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1,27.1/rA:46SO1O1O1O1O1NNN2N2NNC3CCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s14;s15;s9s18;s17s21;s2s8;s1s10;s11s24;s23;s25;s1s12s27;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;s8;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11287.inp" -scrdir="/scratch/" chk=000100918-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100918 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 32 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000041 0.037408 0.010508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.614841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2671.6959827356 324 756 324 106 106 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 46 46 46 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 0 388.27339999999975 AuxInfo=1/0/N:19,20,26,14,15,17,22,16,27,23,13,21,18,25,28,24,8,9,10,7,11,12,2,3,4,5,6,1/E:(1,2)(4,5)(24,25)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1,27.1/rA:46SO1O1O1O1O1NNN2N2NNC3CCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s14;s15;s9s18;s17s21;s2s8;s1s10;s11s24;s23;s25;s1s12s27;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;s8;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.783692 0.000000 4.961195 6.742077 0.000000 4.778992 5.077466 2.277393 0.000000 3.997999 11.309154 5.201495 6.411647 0.000000 2.954670 11.519264 6.384890 6.989610 2.303085 0.000000 8.935707 4.848910 9.513335 7.675051 12.579822 11.869928 0.000000 6.439578 2.346088 4.925322 3.088259 9.078244 9.182907 4.919347 0.000000 3.912515 4.930334 4.326568 2.758252 7.076888 6.779783 5.607439 2.626186 0.000000 2.660846 6.265407 4.553542 3.365901 6.182870 5.594719 6.422341 3.960539 1.342045 0.000000 4.117051 6.150866 1.297500 1.296849 5.262440 6.015638 8.508578 4.095011 3.162565 3.372161 0.000000 2.808894 10.758865 5.206250 6.032064 1.296174 1.300871 11.608666 8.458314 6.239758 5.206291 4.970431 0.000000 7.613219 4.255256 8.195417 6.365782 11.211286 10.557815 1.381700 3.772963 4.226538 5.061841 7.161651 10.256418 0.000000 9.481014 6.327579 10.664323 8.838660 13.297261 12.354472 1.484364 6.262099 6.551043 7.148138 9.603858 12.240511 2.513046 0.000000 10.073567 4.433353 10.024876 8.199796 13.547790 13.018519 1.486456 5.206706 6.487331 7.475022 9.123416 12.654792 2.505963 2.516240 0.000000 7.445384 2.878085 7.197000 5.344102 10.740132 10.377584 2.441939 2.478758 3.673905 4.790261 6.246075 9.906405 1.432856 3.821677 2.890295 0.000000 6.590154 5.340172 8.005395 6.266753 10.378085 9.495496 2.462439 4.246652 3.747212 4.232128 6.888815 9.330975 1.453422 2.920380 3.839439 2.488030 0.000000 6.258554 2.953237 5.832518 3.980555 9.393479 9.152806 3.720364 1.400472 2.377585 3.610291 4.849710 8.606250 2.460911 4.972712 4.291441 1.402324 2.850746 0.000000 9.760233 7.171092 11.140162 9.526600 13.572368 12.541679 2.527631 7.011894 7.081494 7.580217 10.143036 12.494242 3.359418 1.545338 3.384059 4.653323 3.498146 5.704607 0.000000 10.671944 4.412246 10.412099 8.422708 14.075852 13.623321 2.529964 5.493386 7.023645 8.050537 9.487342 13.216573 3.345239 3.386739 1.544952 3.457912 4.662246 4.772843 4.590093 0.000000 4.965609 4.386410 5.568474 3.836913 8.383245 7.903871 4.244155 2.418165 1.370612 2.315212 4.446633 7.480666 2.862564 5.190245 5.187066 2.481018 2.454177 1.459588 5.779407 5.782767 0.000000 5.231042 5.383483 6.822652 5.170431 8.995890 8.156584 3.722689 3.731671 2.510941 2.850606 5.671893 7.955609 2.465589 4.305193 4.969960 2.855011 1.385337 2.490416 4.795746 5.696306 1.434844 0.000000 7.737347 1.269101 5.488568 3.825826 10.086761 10.391867 5.376097 1.401205 4.006254 5.333172 4.895817 9.580733 4.484784 6.823019 5.272294 3.055883 5.280233 2.518594 7.627245 5.358508 3.771096 4.995193 0.000000 1.828225 7.012589 3.678318 3.059691 4.857306 4.533684 7.739750 4.667726 2.286178 1.369986 2.603824 3.962614 6.367237 8.510069 8.725458 5.951705 5.596618 4.659801 8.919644 9.260874 3.540895 4.217534 5.931287 0.000000 2.679344 7.066676 2.347403 2.393402 4.268463 4.657289 8.626033 4.811871 3.020762 2.623573 1.458526 3.726220 7.246071 9.547528 9.449198 6.583807 6.683503 5.200990 9.996018 9.913458 4.390305 5.346428 5.866589 1.436605 0.000000 7.998618 2.451006 4.807462 3.502831 9.763888 10.401680 6.896677 2.458420 4.671824 5.901359 4.509303 9.446324 5.971506 8.339724 6.757132 4.552696 6.656919 3.816438 9.124339 6.760697 4.832929 6.185639 1.521154 6.173938 5.749017 0.000000 2.676670 8.443857 2.763972 3.603622 2.865890 3.644942 9.987739 6.221062 4.390578 3.765159 2.467060 2.517666 8.607722 10.850772 10.849204 7.995833 7.953966 6.619620 11.235849 11.333205 5.748394 6.588439 7.223792 2.407439 1.427747 6.968403 0.000000 1.801098 9.331724 4.124584 4.687097 2.343232 2.335578 10.260550 7.024830 4.821636 3.850002 3.680843 1.436297 8.896571 10.959041 11.267689 8.493609 8.039445 7.180525 11.267196 11.813431 6.088909 6.656286 8.163164 2.555210 2.340901 8.089092 1.384634 0.000000 8.962441 6.724858 10.554939 8.678060 12.855377 11.795939 2.125787 6.359465 6.311109 6.751427 9.421087 11.755394 2.686947 1.103582 3.371502 4.062053 2.631313 5.021001 2.194121 3.982785 4.994147 3.940822 7.073094 8.119665 9.243572 8.559787 10.504410 10.514675 0.000000 10.486633 6.709052 11.526242 9.626461 14.292631 13.371309 2.096327 6.948218 7.472886 8.121504 10.469005 13.245546 3.338093 1.105119 2.542937 4.488666 3.929150 5.740803 2.181918 3.067651 6.105404 5.300788 7.351666 9.479014 10.482540 8.866945 11.809113 11.951725 1.767075 0.000000 9.891362 3.700261 9.413612 7.716469 13.188573 12.810735 2.123765 4.654885 6.182101 7.272561 8.611920 12.363143 2.671978 3.369618 1.103311 2.597923 4.069727 3.915271 3.980010 2.190249 4.975654 5.006166 4.583724 8.446115 9.046026 6.026443 10.445961 10.961110 4.214193 3.574970 0.000000 10.901006 5.394422 10.986648 9.227292 14.432494 13.829170 2.098082 6.231307 7.417054 8.350437 10.105514 13.513448 3.336073 2.543567 1.105432 3.902599 4.513493 5.289532 3.063981 2.183687 6.100142 5.743173 6.278734 9.622797 10.389930 7.745939 11.773070 12.145643 3.575807 2.319189 1.771625 0.000000 8.374840 2.131264 7.592336 5.755652 11.498966 11.281390 2.726144 2.698295 4.510899 5.717492 6.745339 10.735825 2.214648 4.204092 2.572305 1.089151 3.492913 2.133690 5.084877 2.920262 3.451986 3.943187 2.732465 6.793293 7.272353 4.243657 8.695328 9.307983 4.623366 4.658406 2.062996 3.614893 0.000000 7.025981 6.357187 8.937546 7.251166 10.929088 9.843947 2.718502 5.338766 4.643244 4.907852 7.805606 9.815077 2.215527 2.575525 4.199351 3.480833 1.092516 3.943108 2.951177 5.069213 3.438172 2.141386 6.359626 6.269581 7.464486 7.747678 8.660688 8.598494 2.063579 3.613608 4.615993 4.662298 4.409082 0.000000 10.363268 8.227399 12.079024 10.456691 14.244816 13.074090 3.472716 8.030572 7.939851 8.320796 11.049221 13.121225 4.321413 2.187328 4.295855 5.672126 4.276293 6.694292 1.104926 5.346293 6.657468 5.547476 8.681278 9.664298 10.812842 10.182320 12.011635 11.945991 2.527015 2.513075 4.993566 3.856305 6.122459 3.518706 0.000000 10.443547 7.091061 11.439272 9.892104 14.152448 13.235264 2.797535 7.213832 7.573263 8.191922 10.521636 13.121726 3.771422 2.198246 3.187196 4.866655 4.206468 6.006399 1.104544 4.516560 6.279003 5.472298 7.668973 9.501631 10.485948 9.151554 11.749180 11.868592 3.113673 2.541638 3.639089 2.598341 5.106533 3.856725 1.787749 0.000000 8.894944 7.111639 10.450478 8.966463 12.683222 11.623070 2.824399 6.647032 6.419059 6.822165 9.470594 11.598794 3.207372 2.201177 3.891265 4.476692 3.017725 5.319195 1.103657 5.198293 5.195510 4.155000 7.404654 8.132196 9.235313 8.856209 10.423398 10.404263 2.565507 3.107377 4.275749 3.773766 5.079566 2.446680 1.790847 1.785319 0.000000 11.586225 4.574417 10.966894 9.035211 14.877960 14.531176 3.472270 6.054651 7.842184 8.940703 10.124581 14.068036 4.302928 4.298271 2.182935 4.230597 5.678018 5.514203 5.344334 1.104590 6.652028 6.679900 5.679456 10.106268 10.663926 6.982433 12.090845 12.650232 4.996345 3.862026 2.518364 2.512517 3.480182 6.107053 6.083968 5.078112 6.003806 0.000000 11.041736 5.403459 11.158721 9.097517 14.571302 13.984409 2.805584 6.289209 7.570053 8.484968 10.163082 13.657457 3.766489 3.197053 2.200423 4.172621 4.885344 5.459058 4.523497 1.104933 6.294377 6.010187 6.273353 9.738190 10.488860 7.676562 11.891586 12.280864 3.647610 2.608164 3.112717 2.544641 3.829876 5.097261 5.087483 4.586288 5.266126 1.788886 0.000000 10.038653 3.689948 9.598697 7.543806 13.330028 12.970774 2.827275 4.713950 6.353741 7.417768 8.664466 12.511266 3.189423 3.895393 2.199805 2.975089 4.477528 4.127310 5.199305 1.102883 5.202240 5.305928 4.554669 8.567281 9.147128 5.915254 10.567565 11.101023 4.282562 3.779272 2.555462 3.107662 2.400807 5.058122 6.008755 5.258436 5.646447 1.786004 1.789635 0.000000 4.544148 6.410606 6.953671 5.477527 8.455380 7.393379 4.623402 4.587697 2.772518 2.565473 5.784217 7.334421 3.468197 4.962843 5.954531 3.948581 2.165365 3.472016 5.302411 6.694320 2.172165 1.094038 5.920610 3.882245 5.183594 6.999557 6.277756 6.127657 4.444881 5.982848 6.041364 6.658610 5.036455 2.484626 5.908789 6.077798 4.554374 7.705591 6.919579 6.324973 0.000000 5.647529 3.254377 3.947004 2.074172 8.084816 8.293578 5.751128 1.036648 2.102882 3.355759 3.064338 7.510880 4.505480 7.015236 6.170832 3.349987 4.701183 2.046421 7.717090 6.470699 2.466050 3.895423 2.104128 3.833167 3.824654 2.571835 5.221423 6.084561 7.006406 7.765159 5.646792 7.188912 3.708877 5.768558 8.705085 7.989888 7.250840 7.067401 7.215806 5.663852 4.557787 0.000000 7.201266 3.353583 3.822611 2.531261 8.754326 9.479309 7.377581 2.563403 4.221353 5.322983 3.527576 8.484060 6.309096 8.764708 7.432009 4.954741 6.774264 3.954219 9.543594 7.470121 4.676408 6.092395 2.202006 5.401876 4.831203 1.102138 5.991962 7.155798 8.866225 9.369837 6.766409 8.452855 4.863947 7.861684 10.576516 9.672297 9.185369 7.804888 8.319456 6.578054 6.775382 2.225312 0.000000 8.852879 2.685422 5.586752 4.241654 10.531562 11.225149 7.344654 3.267646 5.551530 6.766108 5.318194 10.253875 6.533674 8.792277 7.063500 5.116675 7.323265 4.548949 9.692934 6.835683 5.641325 6.945976 2.148688 7.038867 6.589223 1.102316 7.774973 8.915172 9.018133 9.207552 6.383427 8.055957 4.654530 8.402133 10.736349 9.702697 9.528248 6.949338 7.727139 5.939069 7.792163 3.462835 1.804043 0.000000 8.450329 2.851985 4.922237 4.073442 10.022331 10.763890 7.340809 3.094438 5.215942 6.434595 4.858198 9.771058 6.467915 8.800650 7.111561 5.058111 7.188135 4.387014 9.443610 7.255843 5.401054 6.741378 2.152578 6.645892 6.134774 1.105516 7.281872 8.445820 9.119347 9.344342 6.256107 8.020515 4.693993 8.268214 10.529164 9.365990 9.141839 7.386100 8.242902 6.519136 7.551530 3.207606 1.791891 1.776360 0.000000 3.728436 8.873553 2.531063 3.940709 2.686619 4.126414 10.828440 6.766961 5.234923 4.764173 2.730833 2.853466 9.451612 11.761902 11.604728 8.731441 8.892120 7.336459 12.160871 12.051849 6.604692 7.546042 7.621736 3.435164 2.224814 7.154233 1.090737 2.187601 11.458266 12.703287 11.138229 12.544787 9.347463 9.645122 12.971366 12.626002 11.359716 12.753337 12.659319 11.254229 7.303251 5.742477 6.132762 7.910109 7.387689 0.000000 C16H18N6O5S 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 0 388.27339999999975 AuxInfo=1/0/N:19,20,26,14,15,17,22,16,27,23,13,21,18,25,28,24,8,9,10,7,11,12,2,3,4,5,6,1/E:(1,2)(4,5)(24,25)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,23.1,24.1,25.1,26.1,27.1/rA:46SO1O1O1O1O1NNN2N2NNC3CCC3C3C3CCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s14;s15;s9s18;s17s21;s2s8;s1s10;s11s24;s23;s25;s1s12s27;s14;s14;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s22;s8;s26;s26;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2968808 0.0705639 0.0579011 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= 21736 NPrTT= 111326 LenC2= 16403 LenP2D= 49513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.82D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 298 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1720.46621881183 -1720.38141457721 0.084804234615 -1715.59728257321 4.784132004008 -1720.34124876598 -4.743966192770 -1717.69637622605 2.644872539925 -1721.16802286577 -3.471646639715 -1720.89763311766 0.270389748109 -1721.18922936083 -0.291596243175 -1721.26276776646 -0.073538405628 -1721.26634093996 -0.003573173504 -1721.27324788728 -0.006906947317 -1721.27446543871 -0.001217551424 -1721.27458418490 -0.000118746193 -1721.27463529993 -0.000051115037 -1721.27464693446 -0.000011634526 -1721.27470229394 -0.000055359480 -1721.27468020611 0.000022087826 -1721.27470657392 -0.000026367801 -1721.27470556368 0.000001010233 -1721.27470671750 -0.000001153820 -1721.27470880482 -0.000002087313 -1721.27470891545 -0.000000110633 -1721.27470891751 -0.000000002066 -1721.27470891763 -0.000000000116 -1721.27470891769 -0.000000000063 -1721.27470891773 -0.000000000040 -1721.27470892 26 1.714369498149e+03 -9.378966998783e+03 3.271626808981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 939524096 MDV= 939308047 LenX= 939308047 LenY= 939202630 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523308 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= 630000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 1.14D+04 7.57D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 3.11D+03 8.57D+00. 138 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.03D+01 3.15D-01. 138 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 1.26D-02 1.49D-02. 104 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 4.97D-06 1.98D-04. 29 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.35D-10 1.92D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.25D-13 5.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 688 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 423.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 820.852 13.065 323.909 6.496 10.657 126.602 2601.679 107.207 778.739 41.596 58.319 226.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7382.300S Thu Oct 5 02:16:44 2017 -88.15563 -18.80541 -18.80452 -18.79604 -18.79595 -18.75275 -14.21952 -14.21221 -14.07659 -14.06006 -14.05688 -14.05079 -10.02092 -10.00991 -9.99863 -9.99683 -9.99330 -9.98724 -9.97476 -9.96856 -9.96501 -9.96010 -9.94254 -9.94201 -9.92469 -9.92420 -9.91587 -9.90128 -7.75636 -5.77855 -5.77381 -5.76730 -1.11292 -1.10430 -0.96666 -0.96119 -0.95445 -0.94897 -0.91708 -0.88205 -0.85773 -0.80710 -0.77718 -0.76601 -0.73909 -0.72977 -0.71583 -0.70748 -0.67755 -0.67312 -0.65502 -0.62184 -0.61686 -0.59557 -0.58932 -0.56092 -0.53874 -0.52822 -0.52422 -0.50715 -0.50101 -0.48000 -0.47906 -0.47302 -0.46897 -0.46392 -0.45785 -0.44720 -0.44159 -0.43694 -0.42587 -0.42472 -0.42029 -0.41954 -0.41413 -0.40880 -0.40453 -0.40007 -0.39573 -0.38045 -0.37641 -0.36819 -0.36554 -0.36213 -0.35319 -0.35259 -0.34970 -0.34654 -0.33962 -0.33937 -0.33511 -0.32994 -0.30299 -0.28476 -0.27515 -0.27168 -0.26542 -0.26081 -0.25460 -0.25447 -0.24286 -0.23582 -0.22483 -0.21814 -0.20589 -0.20271 -0.15790 -0.14206 -0.11135 -0.07366 -0.04962 -0.04161 -0.02788 -0.01836 0.01037 0.01426 0.04313 0.05048 0.05463 0.05548 0.07133 0.07607 0.08215 0.08834 0.09301 0.09947 0.10323 0.10424 0.11174 0.11853 0.12317 0.12689 0.13419 0.13814 0.14246 0.14813 0.14908 0.15321 0.15630 0.15911 0.16149 0.16680 0.16827 0.17424 0.17619 0.18012 0.19794 0.20298 0.20612 0.21130 0.21749 0.22105 0.22224 0.23032 0.23652 0.24030 0.24777 0.25023 0.25176 0.25484 0.26024 0.26774 0.27303 0.27389 0.27752 0.28589 0.29021 0.29381 0.30330 0.30784 0.30994 0.31378 0.31865 0.32803 0.33119 0.33898 0.33984 0.35238 0.35531 0.35749 0.36116 0.36408 0.36669 0.37378 0.37972 0.38705 0.38949 0.39306 0.39932 0.40313 0.40766 0.41947 0.42560 0.43513 0.43689 0.45323 0.45548 0.46026 0.46994 0.48032 0.48517 0.49376 0.49543 0.50400 0.50858 0.51477 0.52435 0.53230 0.53714 0.53956 0.54747 0.55937 0.56543 0.57582 0.57933 0.59137 0.60477 0.60617 0.61614 0.62263 0.63160 0.64853 0.65002 0.66050 0.67742 0.68125 0.68970 0.69234 0.70845 0.71286 0.73396 0.74300 0.75760 0.76136 0.77879 0.78271 0.80115 0.80807 0.81668 0.82468 0.83369 0.84730 0.85618 0.85926 0.89591 0.90374 0.92180 0.92651 0.93228 0.94316 0.94554 0.95322 0.96777 0.97858 0.99085 1.00640 1.02537 1.03208 1.04395 1.05025 1.05487 1.06126 1.07119 1.08406 1.08821 1.10359 1.10736 1.10884 1.13513 1.14102 1.15075 1.18675 1.20558 1.22903 1.25120 1.26431 1.28824 1.29506 1.34547 1.35594 1.40790 1.43723 1.44582 1.45379 1.50328 1.53442 1.54912 1.55412 1.57207 1.67672 1.72957 1.74524 5.05839 5.08660 5.20967 7.46738 22.26470 22.27723 22.40221 22.47727 22.48001 22.49815 22.54826 22.57166 22.58993 22.59507 22.61100 22.62108 22.64817 22.68583 22.71815 22.75890 31.30883 31.35712 31.47487 31.50689 31.52578 31.56596 41.44466 41.45211 41.52824 41.54003 41.55593 191.74079 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 S O O O O O N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.384032 -0.270307 -0.200684 -0.232770 -0.211155 -0.220647 -0.145471 -0.454035 -0.101926 -0.045360 0.033473 0.082612 0.528018 -0.398639 -0.403739 -0.490206 -0.347213 0.317675 -0.653928 -0.649841 -0.044063 -0.290990 0.215540 -0.360321 0.415017 -0.790553 -0.284955 -0.092903 0.235660 0.236948 0.253760 0.229475 0.325233 0.240982 0.228627 0.224395 0.239841 0.231636 0.212910 0.254085 0.279903 0.412761 0.270547 0.251393 0.251842 0.333340 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 S O O O O O N N N N N N C C C C C C C C C C C C C C C C 0.384032 -0.270307 -0.200684 -0.232770 -0.211155 -0.220647 -0.145471 -0.041273 -0.101926 -0.045360 0.033473 0.082612 0.528018 0.073969 0.079496 -0.164973 -0.106231 0.317675 0.038934 0.048791 -0.044063 -0.011087 0.215540 -0.360321 0.415017 -0.016771 0.048385 -0.092903 0.00000 -5.53246865e+00 -1.34652070e+00 -6.38939300e-02 8.20852019e+02 1.30650074e+01 3.23909483e+02 6.49614314e+00 1.06568239e+01 1.26601845e+02 -4.9713 -3.0109 -1.4345 0.0003 0.0007 0.0017 17.0341 23.3234 35.8144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0049 23.3105 35.7965 39.4193 54.8378 64.0281 66.2454 74.8538 78.4856 87.7242 96.2771 111.7900 116.2200 125.6496 136.8610 141.6221 143.4878 168.3927 179.0483 200.4486 213.6975 238.8958 243.4236 270.5711 273.1394 306.2102 309.3919 323.1759 328.8826 352.0478 355.3262 374.8466 421.1852 432.9488 452.8727 466.5281 472.6455 500.0065 510.9095 534.1396 548.0754 578.3880 589.2721 617.3455 639.5884 648.6827 653.8143 667.2689 684.3787 699.9671 713.1951 725.7174 756.2113 778.4283 787.1000 793.1430 812.6144 837.1049 852.5379 909.9261 915.4109 918.2692 921.4083 928.2565 935.7836 958.4342 979.3036 1013.0919 1017.2873 1033.1444 1048.7081 1071.3722 1073.5737 1094.0537 1099.7550 1136.9968 1155.9740 1173.5677 1185.2588 1191.3821 1213.7152 1219.7737 1239.7053 1256.8823 1278.3214 1285.6334 1297.5544 1326.8448 1328.7444 1336.8999 1342.2034 1347.3290 1357.5840 1378.4342 1389.4815 1391.5162 1395.0303 1396.8957 1435.3053 1457.9647 1465.7163 1467.6922 1471.0940 1474.2324 1477.3807 1482.4946 1494.2889 1503.7198 1515.0687 1523.7761 1528.2700 1538.2998 1614.3444 1626.9258 2990.7812 2992.4896 2998.6950 3010.4929 3015.7559 3062.5977 3066.7899 3090.3642 3090.5764 3090.6551 3098.2522 3104.4446 3119.5966 3159.4626 3180.2370 3202.9584 3215.0666 3311.0440 7.6383 6.1297 7.8040 3.5845 5.2554 6.7709 2.1791 5.4050 3.3199 5.9781 2.1115 2.9530 5.4080 4.6278 4.9064 6.6445 6.4777 5.4316 4.3623 1.4056 1.1321 4.5134 4.8075 7.8095 4.0820 3.6298 7.3503 3.9275 10.3285 7.1050 6.1722 4.8534 4.4948 5.0686 8.3403 4.8512 4.8525 4.1015 3.1818 5.1055 3.4193 5.5052 3.3752 7.3763 6.5747 7.5768 3.9793 10.0523 5.6183 8.7192 9.4457 9.3146 3.9027 2.6012 1.2815 1.5347 1.6866 8.2491 2.5031 1.4231 1.5626 1.2399 3.2246 2.5032 5.2552 2.3790 1.3234 2.3044 1.9079 4.5626 1.6361 2.2740 1.8862 1.8060 3.7936 2.4574 1.7959 2.1702 2.1305 4.9103 3.3797 4.4540 2.1362 1.6258 1.2441 4.4191 1.5919 12.0356 4.1746 1.2592 2.7320 2.1904 3.1333 3.7533 1.6318 1.4406 1.4922 1.2598 7.6022 1.2920 1.1183 1.0588 1.4604 1.2679 1.0695 1.0864 1.1832 2.0876 2.0510 5.6424 2.8535 2.9559 4.2463 6.6538 1.0356 1.0359 1.0370 1.0619 1.0613 1.1017 1.1016 1.1002 1.0962 1.0996 1.1018 1.1012 1.1022 1.0869 1.0966 1.0917 1.0959 1.0797 0.0013 0.0020 0.0059 0.0033 0.0093 0.0164 0.0056 0.0178 0.0120 0.0271 0.0115 0.0217 0.0430 0.0430 0.0541 0.0785 0.0786 0.0907 0.0824 0.0333 0.0305 0.1518 0.1678 0.3368 0.1794 0.2005 0.4145 0.2417 0.6582 0.5188 0.4591 0.4018 0.4698 0.5598 1.0078 0.6221 0.6387 0.6041 0.4893 0.8582 0.6052 1.0851 0.6905 1.6563 1.5846 1.8785 1.0022 2.6370 1.5504 2.5170 2.8307 2.8903 1.3149 0.9287 0.4678 0.5688 0.6562 3.4058 1.0719 0.6942 0.7715 0.6160 1.6130 1.2708 2.7114 1.2876 0.7478 1.3935 1.1633 2.8694 1.0602 1.5379 1.2808 1.2737 2.7033 1.8717 1.4139 1.7611 1.7635 4.1064 2.9333 3.9045 1.9343 1.5132 1.1978 4.3035 1.5791 12.4842 4.3426 1.3260 2.8998 2.3427 3.4024 4.2018 1.8562 1.6435 1.7110 1.4484 9.2273 1.6181 1.4155 1.3438 1.8622 1.6236 1.3753 1.4068 1.5567 2.7813 2.7738 7.7190 3.9266 4.1211 6.5201 10.3767 5.4576 5.4657 5.4942 5.6704 5.6871 6.0881 6.1043 6.1909 6.1693 6.1884 6.2316 6.2527 6.3198 6.3927 6.5347 6.5988 6.6741 6.9743 0.0204 0.0127 0.1153 0.0212 1.0760 1.7937 5.1907 0.2296 1.3485 1.4917 1.8052 2.1629 3.2026 2.0313 4.3996 3.4719 5.9124 2.3654 0.8706 1.6178 0.5658 4.4896 1.0125 1.6893 2.7797 1.2027 1.8022 0.5187 0.1156 2.0065 0.3480 1.8873 5.4121 9.5308 6.1160 4.8808 13.3821 14.2764 17.4881 3.8150 1.7717 0.3312 0.0872 0.7002 49.9918 0.4153 2.5834 16.3243 5.4757 3.7534 4.3956 7.3897 0.4367 43.6813 3.2887 2.2189 34.3852 1.6838 1.0848 23.6789 44.5062 32.5481 25.3194 15.7922 13.4760 3.7529 3.3833 63.7905 23.7775 22.8592 19.1227 16.9938 105.6045 19.0771 85.9812 39.3195 31.5869 187.9041 461.3022 179.9563 358.2153 1249.1387 92.6034 123.9538 67.6897 71.9351 232.7562 162.0623 1072.7110 11.0295 158.6354 84.6107 80.0451 101.0824 147.3892 114.0397 110.1733 80.1366 166.0329 140.3069 18.2722 34.0931 96.8415 56.1631 23.6750 12.4957 29.4042 83.0445 45.6010 6.1951 269.1975 264.3807 34.5594 773.8265 31.4562 34.1185 5.6623 37.2264 83.3952 1.2063 0.8070 22.5747 8.3335 49.2355 37.0486 48.9139 2.7594 2.2128 15.6562 10.2421 20.1445 91.0936 16 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.13 -0.01 0.00 -0.16 -0.04 -0.10 0.36 0.04 0.06 0.18 0.00 -0.03 0.06 0.00 0.00 -0.16 0.01 0.00 0.05 -0.01 0.01 -0.11 0.00 0.02 -0.08 0.00 0.02 -0.06 0.00 -0.01 0.21 0.00 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.02 0.13 0.01 0.00 0.02 0.00 0.01 -0.06 0.01 0.00 0.03 0.00 0.01 -0.08 0.06 0.05 0.18 -0.03 -0.06 -0.01 0.00 0.01 -0.06 0.00 0.01 0.00 -0.01 0.01 -0.15 0.00 0.01 -0.03 0.00 -0.01 0.09 -0.03 0.02 -0.18 0.00 -0.02 0.10 0.00 -0.01 -0.01 -0.01 -0.05 0.14 -0.01 -0.04 0.16 0.02 0.04 -0.03 0.02 0.02 0.06 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