Gaussian 09 GINC-KIMIK2074 CBGUSER 000277903 EM64L-G09RevD.01 25-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 248.21629999999988 0 1 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4057.inp" -scrdir="/scratch/" chk=000277903.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 000277903 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 5 12 5 7 31 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 29 30 13 14 16 32 17 33 16 17 18 34 35 36 37 38 1.4422 1.4529 1.7445 1.7159 1.3696 1.3026 1.0295 1.5415 1.5399 1.5392 1.5402 1.5013 1.0941 1.0966 1.0951 1.0936 1.0962 1.0973 1.0951 1.0959 1.0942 1.0982 1.0995 1.0991 1.3996 1.4006 1.3955 1.0966 1.3937 1.0972 1.4053 1.4069 1.492 1.0879 1.088 1.1018 1.0989 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 5 12 5 12 12 7 4 31 31 8 9 10 9 10 10 6 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 118.7954 109.6352 110.6561 101.3951 110.2432 104.8711 122.8235 112.3096 120.984 121.0348 108.1929 111.832 108.2814 108.9319 110.6369 108.9701 117.4857 125.0468 117.4673 112.2964 111.0707 111.0793 107.4825 107.3075 107.3689 111.3481 111.3868 111.259 107.9056 107.7367 107.0021 111.0322 111.1074 112.212 107.486 107.2743 107.5015 112.6253 111.193 111.3816 106.7005 106.6151 108.0448 120.2942 119.8322 119.8733 120.1812 120.0229 119.7959 120.2301 119.8939 119.8752 119.5977 120.2558 120.1417 120.0741 119.8138 120.112 120.043 119.8891 120.0679 110.5682 112.5343 112.5853 106.9328 106.9379 106.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 12 12 2 2 3 3 5 5 7 7 5 5 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 6 6 6 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 12 12 12 12 12 12 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 31 4 31 4 31 13 14 13 14 13 14 1 31 6 11 4 11 4 11 4 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 38 56.8201 -96.8708 -176.7661 29.5429 -62.0127 144.2964 -39.6355 140.1833 -173.0834 6.7354 78.5071 -101.6741 -167.609 -13.9332 -177.4435 2.749 -119.6766 60.1459 0.2946 -179.8829 120.371 -59.8066 -61.9336 58.4603 177.8905 176.2926 -63.3135 56.1166 56.5301 176.9241 -63.6458 -179.8021 59.6952 -59.6013 -60.2649 179.2323 59.9359 60.5256 -59.9771 -179.2736 -177.7944 -58.2236 62.1624 63.7957 -176.6335 -56.2475 -55.9438 63.627 -175.987 179.9021 -60.3944 60.1758 0.0945 119.798 -119.6318 179.6089 -0.4462 -0.2098 179.7351 -179.5677 0.1154 0.2519 179.935 0.1251 -179.7737 -179.82 0.2812 -0.2085 179.726 -179.8917 0.0429 -0.0808 179.8176 -179.2851 0.6133 0.1225 -179.8119 179.3278 -0.6067 90.345 -150.1508 -29.1996 -88.8549 30.6493 151.6004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10389 LenP2D= 32575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00236 0.00246 0.00255 0.00490 0.00557 0.00698 0.00879 0.01522 0.01557 0.01874 0.01944 0.02031 0.02076 0.02086 0.02110 0.02115 0.02131 0.02155 0.02582 0.04842 0.05029 0.05319 0.05416 0.05467 0.05560 0.05590 0.05601 0.05611 0.05867 0.07078 0.07137 0.07299 0.07315 0.07507 0.10838 0.11344 0.12441 0.13297 0.15030 0.15401 0.15805 0.15957 0.15980 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16021 0.16025 0.16064 0.16090 0.16150 0.16233 0.16529 0.17204 0.18428 0.19058 0.22006 0.22910 0.24227 0.24637 0.24989 0.25168 0.25617 0.26139 0.27626 0.28061 0.28582 0.28702 0.29036 0.31547 0.32483 0.33384 0.33532 0.33781 0.33803 0.33822 0.33877 0.33941 0.33995 0.34036 0.34066 0.34101 0.34140 0.34241 0.34281 0.34305 0.34415 0.34419 0.34995 0.35048 0.35646 0.41388 0.41837 0.42127 0.45045 0.45727 0.45940 0.45999 0.48481 0.53536 0.68750 0.96671 RFO step: Lambda=-5.46399056D-08. 1 2 3 0.00112878 0.00000106 0.00000000 0.00000098 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.07432 3.07975 3.68331 3.54062 2.61293 2.49160 1.97819 2.90386 2.94709 2.92660 2.94624 2.87334 2.08904 2.08821 2.08962 2.09040 2.08520 2.08524 2.08987 2.08839 2.08891 2.07819 2.09309 2.09889 2.65185 2.65244 2.66898 2.06803 2.66739 2.06851 2.68365 2.68530 2.86804 2.07123 2.07122 2.09247 2.08593 2.08571 2.13138 1.95423 1.89059 1.76960 1.91490 1.76743 2.09461 1.93054 1.79802 2.06673 1.90107 1.94031 1.90515 1.90152 1.91036 1.90526 2.05894 2.12042 2.10365 1.96032 1.93427 1.91197 1.88993 1.87813 1.88694 1.91280 1.93955 1.93906 1.89820 1.89891 1.87420 1.91524 1.93208 1.95861 1.88788 1.87905 1.88884 1.95903 1.92704 1.94087 1.89332 1.87349 1.86664 2.06509 2.05950 2.15835 2.05140 2.10142 2.13029 2.05261 2.10265 2.12782 2.07290 2.10525 2.10476 2.11607 2.08094 2.08618 2.11505 2.08219 2.08595 1.93259 1.94775 1.94787 1.87194 1.87240 1.88787 0.59631 -1.62901 2.89608 0.67076 -1.41456 2.64331 -0.36623 2.75250 -2.73170 0.38704 1.69136 -1.47309 -2.80374 -0.73554 -3.09320 0.02837 -2.14358 1.01784 -0.04813 3.11329 2.05460 -1.06716 -1.03987 1.07661 -3.12593 3.12405 -1.04265 1.03799 1.04188 -3.12482 -1.04418 -3.12262 1.06210 -1.02357 -1.02744 -3.12591 1.07160 1.05790 -1.04057 -3.12624 3.11383 -1.08684 1.02550 1.03459 3.11710 -1.05374 -1.04527 1.03724 -3.13359 -3.05856 -0.94374 1.12547 0.06250 2.17732 -2.03665 3.12044 -0.00824 0.00309 -3.12559 -3.11932 0.00655 -0.00190 3.12397 -0.00280 3.13896 3.12565 -0.01577 0.00037 3.14065 -3.12525 0.01502 0.00142 -3.14034 -3.11515 0.02627 -0.00017 -3.14044 3.11641 -0.02386 1.57328 -2.62597 -0.51131 -1.54283 0.54110 2.65576 -0.00004 0.00003 -0.00008 0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00006 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00019 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00107 0.00113 0.00086 0.00092 0.00097 0.00102 -0.00031 -0.00029 -0.00029 -0.00028 -0.00031 -0.00029 -0.00003 0.00011 -0.00040 -0.00006 -0.00051 -0.00084 -0.00046 -0.00079 -0.00040 -0.00074 0.00036 0.00031 0.00033 0.00024 0.00019 0.00021 0.00034 0.00029 0.00031 0.00011 0.00011 0.00010 0.00006 0.00007 0.00006 -0.00004 -0.00003 -0.00004 0.00003 0.00003 0.00004 0.00017 0.00017 0.00019 0.00021 0.00021 0.00023 0.00252 0.00238 0.00264 0.00287 0.00273 0.00299 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00147 0.00143 0.00145 0.00144 0.00140 0.00142 3.07425 3.07982 3.68258 3.54047 2.61325 2.49167 1.97808 2.90382 2.94711 2.92667 2.94627 2.87328 2.08901 2.08819 2.08959 2.09037 2.08517 2.08521 2.08985 2.08837 2.08889 2.07820 2.09305 2.09885 2.65184 2.65243 2.66897 2.06802 2.66736 2.06851 2.68363 2.68529 2.86803 2.07122 2.07121 2.09245 2.08592 2.08568 2.13127 1.95416 1.89066 1.76956 1.91498 1.76752 2.09431 1.93027 1.79834 2.06665 1.90094 1.94046 1.90522 1.90155 1.91030 1.90519 2.05886 2.12059 2.10356 1.96026 1.93425 1.91200 1.88994 1.87817 1.88695 1.91280 1.93951 1.93904 1.89821 1.89892 1.87423 1.91518 1.93208 1.95861 1.88791 1.87907 1.88886 1.95889 1.92710 1.94085 1.89326 1.87348 1.86683 2.06505 2.05954 2.15835 2.05140 2.10142 2.13030 2.05262 2.10266 2.12780 2.07291 2.10527 2.10473 2.11606 2.08094 2.08618 2.11503 2.08219 2.08596 1.93255 1.94773 1.94787 1.87194 1.87244 1.88789 0.59738 -1.62788 2.89694 0.67168 -1.41360 2.64433 -0.36654 2.75221 -2.73199 0.38676 1.69105 -1.47338 -2.80377 -0.73543 -3.09360 0.02830 -2.14408 1.01700 -0.04859 3.11249 2.05420 -1.06790 -1.03951 1.07692 -3.12560 3.12429 -1.04246 1.03820 1.04223 -3.12452 -1.04386 -3.12251 1.06222 -1.02347 -1.02738 -3.12584 1.07166 1.05786 -1.04060 -3.12628 3.11385 -1.08682 1.02555 1.03476 3.11727 -1.05354 -1.04506 1.03745 -3.13336 -3.05604 -0.94136 1.12811 0.06536 2.18005 -2.03367 3.12045 -0.00825 0.00309 -3.12561 -3.11934 0.00656 -0.00191 3.12400 -0.00279 3.13895 3.12568 -0.01576 0.00039 3.14066 -3.12528 0.01499 0.00142 -3.14032 -3.11518 0.02626 -0.00018 -3.14045 3.11643 -0.02384 1.57476 -2.62454 -0.50986 -1.54139 0.54250 2.65718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.005976 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037341e-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 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 2 3 5 12 5 7 31 7 8 9 10 11 19 20 21 22 23 24 25 26 27 28 29 30 13 14 16 32 17 33 16 17 18 34 35 36 37 38 1.6269 1.6297 1.9491 1.8736 1.3827 1.3185 1.0468 1.5367 1.5595 1.5487 1.5591 1.5205 1.1055 1.105 1.1058 1.1062 1.1034 1.1035 1.1059 1.1051 1.1054 1.0997 1.1076 1.1107 1.4033 1.4036 1.4124 1.0944 1.4115 1.0946 1.4201 1.421 1.5177 1.096 1.096 1.1073 1.1038 1.1037 -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 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 2 2 2 3 3 5 5 1 1 4 7 7 7 8 8 9 4 4 6 6 6 6 19 19 20 6 6 6 22 22 23 6 6 6 25 25 26 7 7 7 28 28 29 1 1 13 12 12 16 12 12 17 16 16 17 13 13 15 14 14 15 15 15 15 36 36 37 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 5 12 5 12 12 7 4 31 31 8 9 10 9 10 10 6 11 11 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 13 14 14 16 32 32 17 33 33 17 18 18 15 34 34 15 35 35 36 37 38 37 38 38 122.1191 111.9689 108.323 101.3909 109.7159 101.266 120.0125 110.6119 103.0192 118.415 108.9231 111.1718 109.1568 108.9491 109.4557 109.1633 117.9685 121.491 120.5304 112.3181 110.8258 109.5478 108.2853 107.6089 108.1137 109.5954 111.128 111.1001 108.7588 108.7996 107.3836 109.7351 110.7001 112.2203 108.1677 107.6616 108.2224 112.2442 110.4112 111.2039 108.4795 107.3429 106.9506 118.321 118.0009 123.6641 117.5365 120.4025 122.0566 117.606 120.4728 121.9149 118.7683 120.6219 120.594 121.2417 119.2289 119.5294 121.1832 119.3007 119.5161 110.7294 111.5977 111.6045 107.2542 107.2806 108.167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 12 12 2 2 3 3 5 5 7 7 5 5 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 4 4 4 6 6 6 1 1 14 14 1 1 13 13 12 12 32 32 12 12 33 33 17 17 18 18 16 16 18 18 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 12 12 12 12 12 12 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 18 18 18 18 18 4 31 4 31 4 31 13 14 13 14 13 14 1 31 6 11 4 11 4 11 4 11 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 16 32 16 32 17 33 17 33 15 34 15 34 15 35 15 35 13 34 13 34 14 35 14 35 36 37 38 36 37 34.166 -93.3352 165.9329 38.4317 -81.0485 151.4504 -20.9835 157.7068 -156.5148 22.1755 96.9078 -84.4019 -160.6423 -42.1433 -177.2273 1.6253 -122.8179 58.318 -2.7577 178.3782 117.7202 -61.1439 -59.5803 61.6854 -179.1028 178.9948 -59.7395 59.4723 59.6956 -179.0388 -59.827 -178.9128 60.854 -58.6464 -58.868 -179.1012 61.3983 60.6132 -59.6201 -179.1205 178.4091 -62.2716 58.757 59.2776 178.5968 -60.3746 -59.8895 59.4297 -179.5417 -175.2426 -54.0721 64.4848 3.5809 124.7514 -116.6917 178.7879 -0.4723 0.1772 -179.0829 -178.7237 0.3753 -0.1089 178.9901 -0.1603 179.8493 179.0868 -0.9036 0.0213 179.9459 -179.0638 0.8607 0.0816 -179.928 -178.4849 1.5054 -0.0098 -179.9341 178.5572 -1.3672 90.1425 -150.4569 -29.2958 -88.3977 31.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21629999999988 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442171 0.000000 1.452893 2.491849 0.000000 2.594819 3.020572 3.707772 0.000000 1.744494 2.610350 2.481065 1.369611 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74091 1.22757 0.97504 1.00592 1.15748 0.37982 1.79856 1.80083 1.79995 0.20862 0.20774 0.20748 0.73238 0.76204 0.75036 0.43982 0.41105 0.25388 1.13254 0.85904 0.95927 1.01738 1.20336 1.21900 0.98787 0.42828 0.43516 0.27196 1.13251 0.85907 0.95514 1.02067 1.19348 1.08760 1.13602 0.44022 0.36218 0.39601 1.15974 0.83027 0.88717 0.73255 0.99757 0.91255 1.00838 0.06082 0.07183 0.24720 1.15927 0.83105 0.81433 0.85943 0.98271 0.99958 1.08576 0.27702 0.26714 0.38909 1.17437 0.81397 0.73035 0.47684 0.86858 0.84804 0.85909 -0.01306 0.02554 0.00077 1.17439 0.81410 0.76016 0.36796 0.84768 0.86743 0.83928 0.00611 0.07804 0.15722 1.17424 0.81425 0.72671 0.69007 0.88363 0.92419 0.91094 0.16367 0.22271 0.20032 1.17423 0.81420 0.72668 0.70369 0.90635 0.91272 0.89843 0.16732 0.22343 0.20392 1.17424 0.81424 0.72675 0.68974 0.92455 0.89532 0.89851 0.23852 0.17751 0.17219 1.17414 0.81432 0.72325 0.70487 0.92282 0.92296 0.91021 0.23908 0.21187 0.18524 1.17418 0.81391 0.74876 0.52476 0.88790 0.88147 0.92193 0.08126 -0.01835 0.08969 1.17439 0.81396 0.76041 0.51461 0.88796 0.88199 0.84412 0.16119 -0.04913 0.16906 1.17438 0.81399 0.75537 0.54216 0.85185 0.92628 0.83986 0.05832 0.12876 0.16304 1.17443 0.81400 0.76559 0.36328 0.85588 0.89006 0.83312 -0.04010 -0.10316 -0.03639 1.17435 0.81403 0.75199 0.54265 0.86542 0.91256 0.85571 0.09901 0.20003 0.18746 1.17435 0.81404 0.75229 0.53992 0.88283 0.89026 0.85928 0.21071 0.06202 0.19064 1.17415 0.81431 0.72437 0.72561 0.91798 0.89910 0.93631 0.20578 0.17561 0.24329 0.51796 0.27462 0.51361 0.25241 0.51439 0.26567 0.51620 0.27870 0.51415 0.25856 0.51262 0.26199 0.51438 0.26496 0.51422 0.25650 0.51787 0.27429 0.51156 0.23955 0.50794 0.24988 0.50870 0.25239 0.48161 0.17658 0.50853 0.21377 0.50769 0.20851 0.51797 0.23058 0.51778 0.23288 0.50738 0.24748 0.51141 0.25718 0.51162 0.25657 0.9179 5.2386 2.2612 5.7791 -95.2503 -124.8325 -117.6239 -13.2969 1.6157 -7.0456 17.3186 -12.2636 -5.0550 -13.2969 1.6157 -7.0456 -42.1511 68.5422 -13.4955 5.8292 27.4046 18.7515 -4.4756 12.2545 -7.0002 -8.3880 -4974.9051 -2242.0117 -685.1769 -76.3993 -58.1847 -92.4462 58.4020 -28.3924 52.9308 -1167.9500 -954.8201 -487.4971 7.3882 15.6391 -4.1353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626858 0.000000 1.629734 2.849919 0.000000 2.758347 3.160535 3.980438 0.000000 1.949126 2.969560 2.776666 1.382704 0.000000 5.148759 5.129592 6.392393 2.449521 3.738821 0.000000 4.000749 4.319793 5.048159 1.318496 2.339675 1.536658 0.000000 6.041495 5.778629 7.172201 3.531890 4.698178 1.559532 2.519485 0.000000 5.001642 4.674962 6.481165 2.729428 4.103253 1.548688 2.545340 2.529656 0.000000 6.222265 6.442521 7.404011 3.497355 4.641147 1.559085 2.522783 2.546096 2.532662 0.000000 4.686930 5.264563 5.310079 2.478876 2.806347 2.654641 1.520506 3.128159 3.976170 3.158926 0.000000 1.873615 2.841406 2.868223 3.487422 2.955746 5.698031 4.765013 6.906043 5.281086 6.470507 5.630996 0.000000 2.823889 3.107395 4.110857 3.818722 3.778279 5.630358 5.050641 6.873067 4.856219 6.382207 6.192547 1.403296 0.000000 2.819554 4.090096 3.141556 4.419836 3.635321 6.643740 5.592857 7.923145 6.393718 7.210899 6.214936 1.403612 2.474480 0.000000 4.671228 5.404261 5.433455 5.685944 5.420706 7.413990 6.797799 8.834759 6.760505 7.766705 7.733514 2.797839 2.468213 2.467531 0.000000 4.134337 4.499409 5.242492 4.965945 4.955890 6.557091 6.105104 7.906905 5.704847 7.069165 7.238378 2.407612 1.412365 2.835559 1.420125 0.000000 4.131171 5.218146 4.531313 5.436833 4.849390 7.436128 6.556094 8.824975 7.045945 7.817865 7.257874 2.408044 2.836786 1.411521 1.421000 2.445076 0.000000 6.188432 6.868449 6.897691 7.069682 6.873984 8.602645 8.108406 10.068315 7.883281 8.789470 9.048558 4.315314 3.857067 3.856256 1.517703 2.552626 2.553024 0.000000 6.499459 6.409227 7.444203 3.990071 4.964579 2.227914 2.791469 1.105474 3.514016 2.816537 2.817872 7.469685 7.602609 8.373779 9.473011 8.652516 9.330029 10.725636 0.000000 5.681214 5.194146 6.785983 3.516033 4.592868 2.208761 2.785973 1.105034 2.777776 3.517579 3.460798 6.746118 6.728420 7.859244 8.877744 7.877014 8.851677 10.181711 1.791568 0.000000 6.946253 6.566068 8.166129 4.434336 5.684793 2.192919 3.481722 1.105778 2.756342 2.775564 4.149083 7.678366 7.481052 8.733278 9.416202 8.422862 9.540314 10.567125 1.784493 1.789873 0.000000 6.067055 5.620588 7.568272 3.828910 5.206290 2.184306 3.499910 2.749222 1.106193 2.767793 4.817420 6.266644 5.696269 7.383996 7.519689 6.415998 7.936573 8.528167 3.771475 3.100573 2.512068 0.000000 4.714553 4.583946 6.238871 2.668142 3.930834 2.201808 2.816581 3.505357 1.103441 2.781700 4.275033 4.619179 4.084833 5.656347 5.788080 4.773363 6.158036 6.845948 4.387215 3.802077 3.772027 1.796193 0.000000 4.516984 3.887733 6.016868 2.673957 3.950531 2.201470 2.798679 2.792075 1.103460 3.507259 4.245594 5.013085 4.583755 6.260330 6.753494 5.597038 7.021171 7.964440 3.819664 2.584051 3.130481 1.796667 1.778417 0.000000 7.108939 7.162716 8.374154 4.410832 5.640929 2.195046 3.485599 2.773812 2.766529 1.105914 4.170248 7.295870 7.040968 8.098944 8.430637 7.650885 8.624409 9.365581 3.140336 3.788220 2.543524 2.540373 3.120216 3.788565 0.000000 6.007869 6.396903 7.203307 3.456763 4.494167 2.206838 2.793095 3.516709 2.777167 1.105131 3.513571 5.956635 5.835272 6.575140 6.949027 6.358329 7.036885 7.883463 3.842493 4.378906 3.786145 3.122207 2.568764 3.793848 1.790672 0.000000 6.665013 7.027550 7.666079 3.950632 4.899317 2.226240 2.787572 2.820390 3.515488 1.105403 2.845308 7.045094 7.137927 7.668133 8.439529 7.858197 8.338139 9.481735 2.640046 3.843553 3.152646 3.787979 3.809637 4.386769 1.785147 1.790877 0.000000 5.761338 6.242459 6.404890 3.387426 3.887874 2.735536 2.188002 2.890405 4.246663 2.885911 1.099732 6.648180 7.116542 7.229222 8.619865 8.106065 8.204639 9.875426 2.269177 3.460693 3.779086 4.890070 4.671962 4.666697 3.770969 3.459786 2.257923 0.000000 4.655331 5.547785 5.100265 2.776471 2.719020 3.408538 2.171049 4.142720 4.618782 3.609173 1.107616 5.400793 6.108050 5.744152 7.342248 7.044904 6.736341 8.611678 3.844559 4.527254 5.114117 5.506535 4.676845 4.960500 4.690839 3.664247 3.229877 1.791202 0.000000 4.576132 5.076799 4.978341 2.854905 2.886382 3.370590 2.183393 3.495411 4.587089 4.140290 1.110686 5.837136 6.518729 6.447380 8.195281 7.684696 7.625303 9.586371 3.111694 3.520373 4.580057 5.452923 4.987599 4.613960 5.086935 4.572188 3.838092 1.780799 1.782629 0.000000 2.411266 3.361471 2.706283 2.094092 1.046812 4.151359 2.654364 4.833253 4.751848 5.092953 2.618265 3.770489 4.711582 4.324167 6.326881 5.922565 5.623095 7.790838 4.912259 4.644563 5.898008 5.830644 4.759891 4.540593 6.114186 5.102791 5.167707 3.705649 2.562844 2.324857 0.000000 2.932135 2.647477 4.420309 3.608564 3.855687 5.185917 4.794988 6.298206 4.227717 6.101797 6.081481 2.172831 1.094352 3.455697 3.469585 2.198428 3.930770 4.749147 7.122426 6.058929 6.836963 5.006023 3.587936 3.794314 6.664880 5.699322 6.936594 6.956774 6.193893 6.367820 4.759950 0.000000 2.926032 4.407829 2.684737 4.661423 3.608318 6.981817 5.756792 8.182997 6.946098 7.551596 6.123364 2.174075 3.456376 1.094607 3.468546 3.929824 2.196401 4.747549 8.507682 8.104669 9.077752 7.988996 6.305224 6.805965 8.518146 6.972790 7.869045 7.159683 5.551354 6.240904 4.065557 4.342853 0.000000 4.993519 5.090485 6.213065 5.562765 5.766311 6.844798 6.624819 8.168027 5.798594 7.313405 7.874926 3.403605 2.169768 3.931606 2.180002 1.096048 3.439293 2.756184 8.999772 8.151950 8.554628 6.348241 4.850358 5.708655 7.752556 6.606080 8.196679 8.671895 7.769119 8.373344 6.761036 2.528611 5.025845 0.000000 4.989206 6.191053 5.123299 6.298178 5.604175 8.290967 7.352512 9.697852 8.002426 8.563167 7.908362 3.404370 3.932827 2.169785 2.180639 3.439056 1.096042 2.756204 10.133258 9.770352 10.435093 8.894645 7.102725 8.034067 9.396699 7.734655 9.002017 8.836857 7.268128 8.277690 6.291211 5.026777 2.526771 4.346127 0.000000 6.639823 7.223060 7.242602 7.833478 7.569315 9.469374 8.944565 10.891949 8.685236 9.757940 9.901376 4.806834 4.348187 4.338759 2.172365 3.083012 3.070788 1.107286 11.578389 10.924196 11.400790 9.331818 7.680747 8.662136 10.331849 8.889053 10.470445 10.772814 9.487665 10.364683 8.448375 5.196599 5.181975 3.196095 3.173737 0.000000 6.683875 7.556849 7.246099 7.471978 7.189156 8.998578 8.438254 10.505119 8.427793 9.045302 9.241419 4.838236 4.615866 4.112299 2.180633 3.426052 2.721261 1.103828 11.080295 10.695967 11.032805 9.094177 7.374936 8.603648 9.661444 8.080114 9.645882 10.040414 8.686888 9.816519 8.064762 5.579438 4.838683 3.747989 2.518854 1.780333 0.000000 6.685021 7.208633 7.586258 7.237477 7.248754 8.497850 8.198973 9.968541 7.662417 8.600814 9.242530 4.838040 4.108667 4.618755 2.180628 2.714440 3.431818 1.103711 10.683787 10.132951 10.359561 8.183126 6.595511 7.811464 9.060555 7.677268 9.364827 9.995746 8.877099 9.860144 8.225796 4.833848 5.583517 2.505853 3.756978 1.780541 1.787826 0.000000 0.5336293 0.2019715 0.1715452 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= 223 223 223 223 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 10150 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.33530457918 -1163.22678318105 0.108521398134 -1163.77167676125 -0.544893580204 -1163.81768591915 -0.046009157899 -1164.01090844695 -0.193222527801 -1164.03410717171 -0.023198724760 -1164.03855099744 -0.004443825728 -1164.03892844205 -0.000377444606 -1164.03897495532 -0.000046513274 -1164.03897845487 -0.000003499544 -1164.03875883223 0.000219622641 -1164.03875922423 -0.000000392006 -1164.03875907976 0.000000144468 -1164.03875944189 -0.000000362127 -1164.03875945765 -0.000000015760 -1164.03875945899 -0.000000001341 -1164.03875945915 -0.000000000156 -1164.03875945918 -0.000000000030 -1164.03875945921 -0.000000000034 -1164.03875946 19 1.161060499153e+03 -5.788194966652e+03 1.933861518452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61138974e-01 2.06100880e+00 8.89623435e-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 16 8 8 7 7 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 0.027352105 0.083963537 0.063356967 0.046628669 -0.035534516 -0.181865557 -0.071813827 -0.127981025 0.102981771 -0.003774555 0.009565765 -0.005511995 0.037718850 0.017835060 0.016586827 -0.005868762 -0.002792506 -0.001697036 0.006113066 0.010973435 -0.006616929 0.003295663 -0.001210882 -0.002896960 -0.004735974 -0.003583552 -0.000624037 0.000819557 0.002800234 0.002463232 0.002013896 -0.004007336 0.006648494 -0.033017537 0.053709737 0.003341403 0.014503815 -0.000841671 -0.013643118 -0.001361916 -0.016844637 0.012375379 -0.003267583 0.005776316 0.002060995 0.000374023 -0.001023936 -0.000303437 -0.000155470 0.000997215 -0.001316808 -0.007882484 0.010809920 0.000473296 0.005379480 -0.002339167 0.004540310 -0.002329624 -0.003809164 -0.003916182 0.002317820 0.006578757 -0.002506867 0.005943590 0.006245481 -0.001968361 -0.004248366 0.001080783 0.003366446 -0.000724191 -0.003880095 -0.002754293 0.002997529 0.005198382 -0.004140509 -0.005800473 0.001408850 0.002575554 0.005320540 -0.002141618 0.004721708 0.000199620 0.000975316 -0.001012461 -0.002923733 -0.001803428 0.005476050 0.000163225 -0.007026755 -0.000591101 -0.008896041 -0.006673019 0.000938137 -0.001126593 -0.001575990 0.001282141 0.001872355 -0.000325291 -0.001256415 0.000987324 0.003895571 -0.002595924 -0.003592407 0.000304136 0.003078609 -0.003308941 0.000149278 -0.002343421 -0.001585576 -0.000978889 0.003310554 0.002412927 0.002105699 -0.002016461 0.181865557 0.027909684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.11282857115 -1164.11284790178 -0.000019330635 -1164.11284581239 0.000002089393 -1164.11284800864 -0.000002196252 -1164.11284806332 -0.000000054672 -1164.11284807387 -0.000000010555 -1164.11284807661 -0.000000002739 -1164.11284807676 -0.000000000147 -1164.11284807676 -0.000000000008 -1164.11284807676 0.000000000004 -1164.11284808 10 1.159209445469e+03 -5.655223433110e+03 1.868972411362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.288670 -18.764759 -18.762495 -14.058971 -14.034764 -9.957216 -9.951463 -9.939555 -9.933395 -9.932786 -9.925848 -9.925807 -9.925421 -9.909782 -9.907118 -9.889438 -9.889096 -9.875210 -7.880414 -5.900401 -5.898418 -5.897444 -0.971560 -0.924167 -0.876925 -0.806399 -0.774685 -0.732704 -0.715959 -0.699559 -0.668552 -0.658330 -0.620858 -0.611626 -0.604598 -0.573250 -0.557368 -0.535698 -0.505216 -0.482540 -0.448742 -0.440208 -0.434601 -0.424384 -0.412253 -0.406785 -0.402362 -0.398077 -0.390556 -0.388848 -0.387614 -0.381651 -0.359665 -0.355839 -0.342255 -0.340052 -0.337244 -0.333762 -0.329040 -0.321050 -0.317945 -0.302851 -0.291751 -0.288179 -0.260754 -0.249238 -0.248651 -0.240426 -0.239249 -0.237055 -0.226540 -0.202842 -0.097977 -0.074124 -0.058957 -0.037951 -0.020089 0.008225 0.020730 0.052096 0.075700 0.078599 0.083118 0.100964 0.102781 0.111676 0.113914 0.115416 0.125818 0.131887 0.137863 0.141192 0.143628 0.144789 0.148061 0.152040 0.164308 0.166083 0.169121 0.173259 0.176036 0.185897 0.187420 0.189915 0.203091 0.207968 0.211087 0.230563 0.231790 0.235453 0.251038 0.261597 0.263261 0.271164 0.274903 0.289463 0.293933 0.304057 0.308451 0.309493 0.322655 0.328526 0.335285 0.345462 0.353150 0.355630 0.358316 0.370878 0.372677 0.379475 0.386612 0.391047 0.393776 0.402636 0.407116 0.410100 0.414132 0.429440 0.430758 0.446507 0.463898 0.470286 0.478853 0.484658 0.490713 0.511386 0.513489 0.519304 0.531568 0.550149 0.578241 0.602680 0.607667 0.614592 0.622208 0.640132 0.645100 0.657041 0.668521 0.696426 0.716555 0.725420 0.747170 0.756168 0.786729 0.795104 0.817372 0.829063 0.851032 0.878735 0.890313 0.893439 0.919586 0.936288 0.953060 0.955172 0.966366 0.993925 0.997255 1.011202 1.029752 1.031067 1.046636 1.065340 1.068243 1.072716 1.078718 1.094371 1.112174 1.139385 1.149276 1.159663 1.169985 1.172167 1.202903 1.232546 1.256578 1.279309 1.286891 1.318025 1.346856 1.378366 1.420238 1.449575 1.469485 1.566744 5.079451 5.089336 5.148211 7.408541 22.273734 22.441292 22.512543 22.554595 22.585789 22.596527 22.623386 22.627512 22.637606 22.652776 22.683978 22.693441 22.762501 31.405537 31.516632 41.434524 41.447685 191.650171 121.097932 29.118830 29.118994 22.047919 22.045958 15.953218 15.956419 15.956806 15.954546 15.954612 15.955003 15.960362 15.955024 15.955600 15.955985 15.956650 15.956691 15.956309 18.406258 17.468224 17.474604 17.476344 2.503174 2.131050 2.855050 1.536179 1.702908 1.695012 1.663013 1.623960 1.585627 1.749303 1.336790 1.586252 1.999221 1.464696 1.571735 1.580791 1.509345 1.504077 1.774930 1.364267 1.311295 1.628482 1.256059 1.158207 1.413468 1.179183 1.905624 0.945962 1.529651 0.990878 1.060639 1.203731 1.016298 1.138672 1.416773 1.177749 1.471938 1.355540 1.073337 1.367601 1.228109 1.298381 2.045142 1.254952 1.937894 1.538597 2.163074 2.203946 2.042139 1.871736 2.962235 2.138634 1.395974 1.995959 2.542705 2.756753 2.918883 1.283464 1.400087 1.527244 1.082854 1.230142 1.143611 1.088121 1.136410 1.132699 1.136088 1.160342 1.594271 1.272668 1.166819 1.198332 1.208010 1.174354 0.960851 1.124897 1.195343 1.228153 1.327019 1.078968 1.245702 0.934192 1.378140 1.292935 1.244186 1.434776 1.402281 1.418437 1.113152 1.279894 1.325860 1.289506 1.421281 1.217519 0.964241 1.619205 1.488538 1.746094 2.034806 2.016303 1.607655 1.544557 1.631169 1.978931 2.280150 1.964237 1.876409 1.721686 1.063136 2.196540 2.033101 2.155989 1.730396 2.371404 1.831342 1.806931 1.406833 2.359840 2.232747 2.187051 2.529510 2.545566 1.801420 2.348595 2.135256 2.225288 2.783426 1.989308 2.625672 2.209885 3.330624 2.675382 2.244828 2.282845 2.068205 2.183706 2.243323 2.346286 2.433658 2.424090 2.242683 2.449727 2.548941 2.622711 2.573697 2.678277 2.723064 3.118255 3.061499 2.956895 2.918229 2.875823 3.117866 2.879416 3.161887 2.959267 2.832752 2.901228 2.972148 3.111472 2.811134 2.613536 2.762678 2.685151 2.682997 3.035387 2.632408 2.693568 2.612700 2.628914 2.615116 2.624762 2.775568 3.023238 2.546583 2.615894 2.815329 3.419207 2.875220 3.218000 4.572787 3.178495 3.917631 4.586112 13.891605 13.806693 13.879217 29.746025 57.408185 57.415794 57.411638 57.407918 57.404083 57.402413 57.388202 57.394850 57.383837 57.396073 57.395187 57.385105 57.383545 80.086667 80.053733 105.855105 105.853282 495.409824 1.159209445469D+03 PT5873.500S 2018-03-26T00:19:22.000+02:00 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 S O O N N 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 1.140547 -0.513847 -0.582912 0.091909 -0.665374 0.215511 0.087642 -0.710712 -0.730997 -0.711574 -0.808751 -0.105504 -0.158562 -0.253997 0.483286 -0.403202 -0.376332 -0.816523 0.207424 0.233987 0.219946 0.205100 0.227294 0.225395 0.220663 0.229279 0.207837 0.248899 0.242180 0.238912 0.341811 0.277704 0.283799 0.251448 0.249350 0.245139 0.231414 0.231815 0.00000 -9.95722 -9.95146 -9.93956 -9.93340 -9.93279 -9.92585 -9.92581 -9.92542 -9.90978 -9.90712 -9.88944 -9.88910 -9.87521 -7.88041 -5.90040 -5.89842 -5.89744 -0.97156 -0.92417 -0.87693 -0.80640 -0.77469 -0.73270 -0.71596 -0.69956 -0.66855 -0.65833 -0.62086 -0.61163 -0.60460 -0.57325 -0.55737 -0.53570 -0.50522 -0.48254 -0.44874 -0.44021 -0.43460 -0.42438 -0.41225 -0.40678 -0.40236 -0.39808 -0.39056 -0.38885 -0.38761 -0.38165 -0.35967 -0.35584 -0.34226 -0.34005 -0.33724 -0.33376 -0.32904 -0.32105 -0.31795 -0.30285 -0.29175 -0.28818 -0.26075 -0.24924 -0.24865 -0.24043 -0.23925 -0.23706 -0.22654 -0.20284 -0.09798 -0.07412 -0.05896 -0.03795 -0.02009 0.00823 0.02073 0.05210 0.07570 0.07860 0.08312 0.10096 0.10278 0.11168 0.11391 0.11542 0.12582 0.13189 0.13786 0.14119 0.14363 0.14479 0.14806 0.15204 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22730 0.97867 1.00410 1.15142 0.58943 1.79757 1.79694 1.79566 0.20982 0.20880 0.20858 0.69825 0.70212 0.69036 0.51071 0.41561 0.31641 1.13288 0.85888 0.98233 1.01622 1.18635 1.23191 0.83586 0.47957 0.50037 0.29321 1.13287 0.85889 0.98014 1.01549 1.17746 0.96938 1.11248 0.48195 0.36469 0.45148 1.15981 0.83022 0.89178 0.75515 0.94954 0.92485 1.01878 0.06391 0.12877 0.24349 1.15979 0.83049 0.86241 0.90971 0.96247 0.95695 0.97882 0.26524 0.18781 0.38989 1.17440 0.81398 0.72887 0.49437 0.85852 0.84406 0.85829 0.00147 0.02277 0.00789 1.17449 0.81404 0.76730 0.37789 0.83512 0.84215 0.84196 -0.02278 0.12269 0.14566 1.17428 0.81428 0.72533 0.70079 0.87035 0.91484 0.91185 0.16036 0.21075 0.21070 1.17426 0.81424 0.72616 0.70497 0.91042 0.91211 0.88025 0.17235 0.22734 0.18148 1.17428 0.81427 0.72547 0.69925 0.92003 0.88091 0.89544 0.23664 0.17071 0.17562 1.17418 0.81433 0.72227 0.71611 0.93323 0.90970 0.89480 0.24732 0.20203 0.17856 1.17444 0.81391 0.75153 0.57785 0.82607 0.82876 0.92147 0.08522 0.02466 0.03300 1.17440 0.81403 0.75715 0.54013 0.86205 0.85700 0.89139 0.16382 0.00262 0.16936 1.17439 0.81405 0.75654 0.53869 0.83439 0.90289 0.87495 0.06740 0.15447 0.12140 1.17446 0.81405 0.76304 0.38639 0.83454 0.86186 0.86246 0.01376 -0.06262 -0.09941 1.17440 0.81406 0.75322 0.55085 0.84448 0.88621 0.87904 0.11179 0.20201 0.15002 1.17440 0.81406 0.75330 0.55021 0.85659 0.86630 0.88664 0.19736 0.07585 0.18691 1.17419 0.81433 0.72356 0.73282 0.90335 0.89641 0.93472 0.19185 0.18511 0.24309 0.51299 0.28051 0.51023 0.25986 0.50998 0.27329 0.51120 0.29225 0.51002 0.26728 0.50906 0.25628 0.51005 0.27326 0.51040 0.26269 0.51293 0.28125 0.51092 0.24725 0.50336 0.24220 0.50436 0.26186 0.48619 0.21115 0.50639 0.20943 0.50734 0.21052 0.51442 0.24249 0.51443 0.24287 0.50549 0.25080 0.50932 0.26111 0.50946 0.26093 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 S O O N N 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 0.957172 -0.517582 -0.544825 0.033696 -0.503569 0.195378 0.101469 -0.693521 -0.703577 -0.692613 -0.792520 -0.036898 -0.231949 -0.239174 0.451475 -0.366076 -0.361631 -0.799425 0.206496 0.229912 0.216724 0.196554 0.222703 0.234660 0.216691 0.226909 0.205817 0.241827 0.254439 0.233776 0.302663 0.284171 0.282147 0.243096 0.242698 0.243710 0.229569 0.229608 0.00000 3.10937749e-01 1.94198839e+00 1.06478049e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7903 4.9360 2.7064 5.6845 -91.4410 -124.4257 -117.9166 -13.8964 1.0539 -7.6168 19.8201 -13.1646 -6.6555 -13.8964 1.0539 -7.6168 -35.4058 44.7241 10.0527 5.8037 34.7851 26.2255 -8.8831 8.1273 -0.4203 -4.2531 -5943.6417 -2061.5187 -821.7760 -60.7685 -69.2313 -48.7683 3.4922 -30.0294 -8.6381 -1296.3522 -1131.8551 -470.4596 -16.9693 10.2167 11.8178 0 -1164.1128481 3.229E-9 2.277E-5 14.7357366,-9.7875296,-4.948207,-10.3316655,0.783516,-5.6628988 C01[X(C13H20N2O2S1)] 0.3109377 1.9419884 1.0647805 @ 0.000096154 0.000051781 -0.000025829 0.000000589 0.000000314 0.000030275 -0.000004655 -0.000028832 -0.000009492 -0.000024373 0.000051290 -0.000074285 -0.000082927 -0.000103248 0.000016673 -0.000027629 -0.000009222 0.000013977 0.000046848 -0.000019394 0.000039676 0.000025170 -0.000004311 -0.000002212 -0.000004242 0.000023775 -0.000016633 0.000003982 0.000011523 0.000008342 -0.000010461 -0.000014656 -0.000015657 -0.000049608 0.000048865 0.000011343 0.000007459 -0.000014696 -0.000004951 0.000024994 -0.000013071 -0.000015548 0.000008434 -0.000014265 -0.000002414 -0.000003760 0.000008635 0.000009348 -0.000011095 -0.000002884 -0.000000872 -0.000003626 0.000001139 0.000006364 -0.000009089 0.000005944 -0.000003562 -0.000002362 0.000015790 0.000002088 -0.000005012 0.000002644 0.000008026 -0.000007352 0.000003866 0.000009902 0.000005930 0.000003602 0.000006591 0.000005112 0.000013173 0.000006729 -0.000006984 -0.000005950 0.000009816 0.000002899 -0.000004593 0.000006091 -0.000005409 -0.000001009 -0.000000059 -0.000001639 0.000002030 -0.000002093 0.000010076 -0.000003413 -0.000009187 0.000006642 0.000008301 -0.000011426 0.000018277 0.000020676 -0.000018990 0.000001796 0.000005671 0.000001388 -0.000003384 -0.000005010 -0.000004687 -0.000002352 0.000000986 0.000009037 0.000001799 -0.000010828 -0.000003693 0.000002450 -0.000008018 0.000011916 0.000002747 -0.000006868 0.000004128 -0.000005399 -0.000009740 0.000009878 248.21629999999988 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000277903 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5054.inp" -scrdir="/scratch/" chk=000277903-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 000277903 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.133541 0.028112 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.145521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1462.9287166014 228 524 228 72 72 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 38 38 38 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 0 248.21629999999988 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626858 0.000000 1.629735 2.849919 0.000000 2.758348 3.160535 3.980439 0.000000 1.949126 2.969560 2.776666 1.382705 0.000000 5.148759 5.129592 6.392393 2.449521 3.738821 0.000000 4.000750 4.319794 5.048159 1.318496 2.339676 1.536658 0.000000 6.041495 5.778629 7.172201 3.531890 4.698179 1.559533 2.519485 0.000000 5.001642 4.674963 6.481166 2.729427 4.103254 1.548688 2.545340 2.529657 0.000000 6.222265 6.442521 7.404011 3.497355 4.641147 1.559085 2.522783 2.546097 2.532662 0.000000 4.686930 5.264563 5.310079 2.478876 2.806348 2.654641 1.520506 3.128158 3.976170 3.158925 0.000000 1.873614 2.841406 2.868223 3.487422 2.955746 5.698031 4.765014 6.906044 5.281086 6.470507 5.630996 0.000000 2.823889 3.107396 4.110857 3.818723 3.778279 5.630359 5.050642 6.873068 4.856219 6.382207 6.192548 1.403296 0.000000 2.819554 4.090096 3.141557 4.419837 3.635321 6.643740 5.592858 7.923145 6.393718 7.210899 6.214936 1.403612 2.474480 0.000000 4.671228 5.404261 5.433455 5.685944 5.420705 7.413990 6.797799 8.834759 6.760505 7.766705 7.733514 2.797840 2.468213 2.467531 0.000000 4.134337 4.499409 5.242492 4.965945 4.955890 6.557091 6.105105 7.906906 5.704847 7.069165 7.238378 2.407612 1.412365 2.835558 1.420125 0.000000 4.131170 5.218146 4.531313 5.436832 4.849389 7.436127 6.556094 8.824975 7.045945 7.817865 7.257874 2.408043 2.836785 1.411520 1.421000 2.445075 0.000000 6.188432 6.868449 6.897691 7.069683 6.873984 8.602645 8.108407 10.068315 7.883281 8.789470 9.048558 4.315314 3.857067 3.856255 1.517702 2.552626 2.553024 0.000000 6.499460 6.409227 7.444203 3.990070 4.964580 2.227914 2.791468 1.105474 3.514016 2.816537 2.817872 7.469684 7.602609 8.373779 9.473011 8.652516 9.330028 10.725636 0.000000 5.681215 5.194147 6.785983 3.516033 4.592869 2.208761 2.785972 1.105033 2.777776 3.517579 3.460797 6.746118 6.728421 7.859244 8.877745 7.877015 8.851676 10.181711 1.791567 0.000000 6.946253 6.566068 8.166129 4.434336 5.684794 2.192919 3.481722 1.105778 2.756342 2.775564 4.149082 7.678366 7.481052 8.733278 9.416202 8.422862 9.540314 10.567125 1.784493 1.789873 0.000000 6.067056 5.620589 7.568272 3.828910 5.206291 2.184306 3.499910 2.749223 1.106193 2.767793 4.817420 6.266645 5.696270 7.383996 7.519689 6.415999 7.936573 8.528167 3.771475 3.100573 2.512068 0.000000 4.714554 4.583947 6.238871 2.668142 3.930835 2.201808 2.816581 3.505357 1.103440 2.781700 4.275033 4.619180 4.084834 5.656348 5.788080 4.773364 6.158036 6.845948 4.387215 3.802077 3.772027 1.796192 0.000000 4.516983 3.887733 6.016868 2.673956 3.950531 2.201469 2.798678 2.792075 1.103460 3.507259 4.245593 5.013085 4.583755 6.260330 6.753494 5.597038 7.021170 7.964440 3.819663 2.584051 3.130481 1.796668 1.778417 0.000000 7.108940 7.162717 8.374154 4.410832 5.640930 2.195047 3.485599 2.773813 2.766530 1.105914 4.170248 7.295870 7.040969 8.098944 8.430637 7.650886 8.624409 9.365581 3.140336 3.788220 2.543524 2.540374 3.120216 3.788566 0.000000 6.007870 6.396904 7.203308 3.456763 4.494168 2.206838 2.793096 3.516710 2.777167 1.105130 3.513571 5.956635 5.835273 6.575140 6.949027 6.358330 7.036885 7.883463 3.842493 4.378906 3.786145 3.122206 2.568764 3.793848 1.790672 0.000000 6.665013 7.027550 7.666079 3.950632 4.899318 2.226240 2.787572 2.820391 3.515488 1.105403 2.845308 7.045094 7.137927 7.668133 8.439529 7.858198 8.338139 9.481735 2.640046 3.843553 3.152645 3.787979 3.809637 4.386768 1.785146 1.790877 0.000000 5.761338 6.242459 6.404890 3.387426 3.887874 2.735537 2.188002 2.890405 4.246664 2.885911 1.099732 6.648181 7.116543 7.229222 8.619865 8.106066 8.204638 9.875426 2.269177 3.460693 3.779086 4.890071 4.671963 4.666697 3.770970 3.459787 2.257923 0.000000 4.655331 5.547786 5.100264 2.776471 2.719020 3.408539 2.171050 4.142720 4.618782 3.609173 1.107617 5.400793 6.108050 5.744152 7.342248 7.044904 6.736340 8.611678 3.844560 4.527255 5.114116 5.506536 4.676846 4.960499 4.690840 3.664248 3.229877 1.791202 0.000000 4.576133 5.076799 4.978341 2.854906 2.886383 3.370590 2.183393 3.495411 4.587089 4.140290 1.110687 5.837136 6.518730 6.447381 8.195281 7.684696 7.625303 9.586371 3.111694 3.520373 4.580057 5.452924 4.987600 4.613959 5.086936 4.572188 3.838092 1.780799 1.782630 0.000000 2.411266 3.361471 2.706283 2.094092 1.046812 4.151359 2.654365 4.833253 4.751849 5.092953 2.618266 3.770489 4.711582 4.324167 6.326881 5.922565 5.623094 7.790838 4.912259 4.644564 5.898008 5.830644 4.759891 4.540593 6.114186 5.102792 5.167707 3.705649 2.562844 2.324858 0.000000 2.932135 2.647477 4.420309 3.608564 3.855686 5.185917 4.794988 6.298206 4.227717 6.101796 6.081481 2.172831 1.094352 3.455696 3.469585 2.198428 3.930769 4.749147 7.122425 6.058929 6.836963 5.006023 3.587936 3.794314 6.664880 5.699321 6.936593 6.956774 6.193892 6.367819 4.759949 0.000000 2.926031 4.407829 2.684737 4.661423 3.608317 6.981817 5.756792 8.182997 6.946098 7.551595 6.123363 2.174074 3.456375 1.094607 3.468546 3.929824 2.196401 4.747549 8.507681 8.104669 9.077751 7.988996 6.305224 6.805964 8.518146 6.972790 7.869045 7.159682 5.551354 6.240904 4.065556 4.342852 0.000000 4.993519 5.090485 6.213066 5.562765 5.766311 6.844797 6.624819 8.168028 5.798593 7.313405 7.874926 3.403605 2.169768 3.931606 2.180002 1.096048 3.439293 2.756184 8.999772 8.151950 8.554628 6.348241 4.850359 5.708654 7.752556 6.606080 8.196679 8.671895 7.769119 8.373344 6.761036 2.528611 5.025846 0.000000 4.989205 6.191053 5.123299 6.298178 5.604174 8.290967 7.352512 9.697851 8.002426 8.563167 7.908362 3.404370 3.932826 2.169784 2.180638 3.439056 1.096042 2.756203 10.133257 9.770351 10.435092 8.894645 7.102725 8.034066 9.396698 7.734655 9.002017 8.836856 7.268127 8.277690 6.291210 5.026776 2.526771 4.346127 0.000000 6.639822 7.223060 7.242601 7.833478 7.569315 9.469374 8.944566 10.891949 8.685236 9.757939 9.901376 4.806834 4.348186 4.338759 2.172364 3.083012 3.070788 1.107286 11.578389 10.924196 11.400789 9.331818 7.680747 8.662136 10.331849 8.889053 10.470445 10.772814 9.487665 10.364683 8.448374 5.196599 5.181975 3.196094 3.173736 0.000000 6.683875 7.556849 7.246100 7.471979 7.189156 8.998578 8.438255 10.505119 8.427793 9.045302 9.241420 4.838236 4.615866 4.112299 2.180633 3.426052 2.721262 1.103828 11.080295 10.695968 11.032805 9.094177 7.374936 8.603648 9.661444 8.080115 9.645882 10.040414 8.686888 9.816520 8.064762 5.579438 4.838684 3.747989 2.518854 1.780334 0.000000 6.685021 7.208633 7.586258 7.237477 7.248754 8.497849 8.198974 9.968541 7.662416 8.600813 9.242530 4.838041 4.108668 4.618755 2.180628 2.714441 3.431819 1.103712 10.683787 10.132951 10.359561 8.183125 6.595511 7.811464 9.060555 7.677268 9.364827 9.995746 8.877099 9.860145 8.225796 4.833848 5.583518 2.505853 3.756978 1.780542 1.787826 0.000000 C13H20N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:18,11,8,9,10,16,17,13,14,15,7,12,6,4,5,2,3,1/E:(3,4,5)(6,7)(8,9)(16,17)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1,17.1/rA:38SO1O1N2NCC3CCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s4s6;s6;s6;s6;s7;s1;s12;s12;;s13s15;s14s15;s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s5;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5336293 0.2019715 0.1715451 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= 11628 NPrTT= 57728 LenC2= 10150 LenP2D= 31537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.57D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 218 218 218 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1163.37964378164 -1162.87342954470 0.506214236935 -1163.38344950123 -0.510019956526 -1162.49373963806 0.889709863171 -1163.85194435624 -1.358204718183 -1163.93532421001 -0.083379853771 -1164.09930380200 -0.163979591990 -1164.10630139476 -0.006997592763 -1164.11197199126 -0.005670596496 -1164.11259009408 -0.000618102824 -1164.11267011594 -0.000080021853 -1164.11267765574 -0.000007539799 -1164.11287093065 -0.000193274913 -1164.11286864496 0.000002285687 -1164.11287185341 -0.000003208446 -1164.11287208724 -0.000000233832 -1164.11287232743 -0.000000240194 -1164.11287235914 -0.000000031709 -1164.11287236296 -0.000000003819 -1164.11287236339 -0.000000000426 -1164.11287236341 -0.000000000025 -1164.11287236342 -0.000000000010 -1164.11287236 22 1.159209352230e+03 -5.655223216121e+03 1.868972274927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790273. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 4.47D+02 1.06D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.61D+02 3.09D+00. 114 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.51D-01 1.26D-01. 114 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.64D-04 1.67D-03. 67 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 3.47D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 2.86D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 6.88D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.687 7.796 188.675 6.030 -11.821 158.485 399.547 -12.921 370.140 26.374 -41.417 360.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2623.300S 2018-03-26T00:30:26.000+02:00 -88.28867 -18.76476 -18.76250 -14.05897 -14.03476 -9.95721 -9.95146 -9.93956 -9.93340 -9.93279 -9.92585 -9.92581 -9.92543 -9.90979 -9.90712 -9.88944 -9.88909 -9.87521 -7.88042 -5.90040 -5.89842 -5.89745 -0.97156 -0.92417 -0.87693 -0.80641 -0.77468 -0.73270 -0.71596 -0.69956 -0.66855 -0.65833 -0.62086 -0.61163 -0.60460 -0.57325 -0.55737 -0.53570 -0.50521 -0.48255 -0.44874 -0.44021 -0.43460 -0.42439 -0.41225 -0.40678 -0.40236 -0.39807 -0.39056 -0.38885 -0.38761 -0.38165 -0.35967 -0.35584 -0.34225 -0.34005 -0.33724 -0.33376 -0.32904 -0.32105 -0.31795 -0.30285 -0.29175 -0.28818 -0.26076 -0.24924 -0.24865 -0.24042 -0.23925 -0.23706 -0.22654 -0.20284 -0.09798 -0.07412 -0.05895 -0.03795 -0.02009 0.00822 0.02073 0.05210 0.07570 0.07860 0.08311 0.10096 0.10278 0.11168 0.11392 0.11542 0.12582 0.13189 0.13787 0.14119 0.14362 0.14479 0.14806 0.15204 0.16431 0.16607 0.16912 0.17326 0.17604 0.18590 0.18743 0.18990 0.20309 0.20797 0.21108 0.23056 0.23179 0.23545 0.25104 0.26160 0.26326 0.27116 0.27491 0.28946 0.29393 0.30406 0.30845 0.30949 0.32265 0.32853 0.33529 0.34545 0.35315 0.35564 0.35831 0.37088 0.37269 0.37943 0.38661 0.39104 0.39378 0.40261 0.40713 0.41010 0.41412 0.42943 0.43075 0.44650 0.46391 0.47030 0.47885 0.48466 0.49074 0.51139 0.51349 0.51931 0.53158 0.55015 0.57824 0.60268 0.60767 0.61459 0.62220 0.64013 0.64510 0.65703 0.66852 0.69642 0.71656 0.72542 0.74718 0.75617 0.78674 0.79510 0.81738 0.82907 0.85103 0.87874 0.89032 0.89344 0.91959 0.93629 0.95306 0.95517 0.96637 0.99393 0.99725 1.01120 1.02975 1.03106 1.04664 1.06534 1.06824 1.07271 1.07872 1.09437 1.11217 1.13938 1.14927 1.15966 1.16998 1.17216 1.20290 1.23254 1.25658 1.27930 1.28689 1.31803 1.34685 1.37837 1.42024 1.44958 1.46949 1.56674 5.07945 5.08934 5.14819 7.40853 22.27373 22.44129 22.51254 22.55459 22.58579 22.59653 22.62338 22.62751 22.63761 22.65277 22.68397 22.69344 22.76250 31.40554 31.51663 41.43452 41.44768 191.65017 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 S O O N N 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 0.957096 -0.517579 -0.544824 0.033693 -0.503544 0.195355 0.101530 -0.693449 -0.703574 -0.692637 -0.792665 -0.036930 -0.231970 -0.238998 0.451559 -0.366163 -0.361697 -0.799408 0.206484 0.229892 0.216717 0.196552 0.222697 0.234648 0.216704 0.226913 0.205825 0.241868 0.254468 0.233802 0.302650 0.284158 0.282147 0.243091 0.242712 0.243706 0.229569 0.229602 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 S O O N N C C C C C C C C C C C C C 0.957096 -0.517579 -0.544824 0.033693 -0.200894 0.195355 0.101530 -0.040356 -0.049678 -0.043194 -0.062527 -0.036930 0.052188 0.043149 0.451559 -0.123073 -0.118985 -0.096530 0.00000 2.47847906e-01 -1.90807630e+00 -1.13990889e+00 2.51687086e+02 7.79570092e+00 1.88674805e+02 6.03039915e+00 -1.18210298e+01 1.58484840e+02 -3.4205 0.0008 0.0012 0.0020 5.0819 13.9161 18.6437 23.8101 27.7247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1973 23.2897 27.1695 37.1567 55.5750 68.9742 96.2678 128.1110 131.8691 144.3708 173.3628 178.1323 192.8884 222.3999 235.3184 253.9370 265.5549 271.1217 288.2880 296.3789 342.2860 346.3445 359.4692 372.1072 394.4672 395.0780 408.3232 424.6691 442.5790 492.9631 510.8664 549.8216 573.2179 586.5196 623.0369 665.8367 709.3338 777.7973 798.6725 810.0095 828.4966 845.9674 850.0857 919.7086 933.7236 944.2417 947.4080 955.0003 964.9960 983.3484 991.1759 995.5565 1000.1158 1006.0878 1031.6543 1049.4100 1054.5687 1059.3002 1118.7347 1148.2505 1184.3412 1203.0644 1218.2648 1224.5013 1280.0224 1297.5051 1306.2301 1371.9772 1375.8560 1383.3367 1387.0837 1394.0870 1398.4644 1404.8095 1452.3815 1461.7717 1464.1002 1464.6339 1467.7220 1471.0394 1474.1423 1474.8903 1483.0847 1485.8060 1496.9975 1575.3765 1596.5953 1597.3266 2955.2505 2974.4334 2977.6861 2980.1577 2986.3552 3030.2554 3062.8981 3069.7143 3074.0892 3077.0384 3080.2870 3084.1774 3092.1566 3097.7707 3115.6730 3135.3393 3137.0933 3163.7772 3168.1982 3218.3241 4.5621 1.0961 2.6797 3.3154 3.5583 5.3531 4.4022 4.8417 5.3779 1.4844 1.8753 5.9894 1.5102 3.7908 1.8507 1.1135 1.9229 1.7646 3.1693 4.0770 2.7623 2.5412 3.0029 3.1537 4.0732 6.3647 2.8634 3.9222 4.2715 4.0779 3.0767 2.6621 3.2249 5.1508 6.9586 3.0455 3.2664 4.8306 2.6616 7.3166 1.3888 2.1371 1.2656 1.7216 1.6536 4.3219 1.2226 2.5588 1.3469 1.3997 1.4346 4.8614 1.4253 1.6668 1.5295 1.5943 2.2487 2.4511 1.2799 2.4090 1.1411 2.8097 2.9975 3.2561 1.3651 1.2607 2.7477 1.1866 1.2131 6.7821 1.1990 2.8820 1.2206 1.1994 1.0484 1.0563 1.0549 1.0522 1.0488 1.1035 1.2478 1.7803 1.0512 1.0566 1.0861 9.3239 6.8681 6.2228 1.0437 1.0345 1.0348 1.0389 1.0363 1.0928 1.0947 1.0997 1.0993 1.1009 1.0997 1.0990 1.1000 1.0994 1.0950 1.0894 1.0896 1.0956 1.0961 1.0737 0.0009 0.0004 0.0012 0.0027 0.0065 0.0150 0.0240 0.0468 0.0551 0.0182 0.0332 0.1120 0.0331 0.1105 0.0604 0.0423 0.0799 0.0764 0.1552 0.2110 0.1907 0.1796 0.2286 0.2573 0.3734 0.5853 0.2813 0.4168 0.4930 0.5839 0.4731 0.4742 0.6243 1.0440 1.5915 0.7955 0.9683 1.7218 1.0003 2.8284 0.5617 0.9011 0.5389 0.8580 0.8494 2.2703 0.6465 1.3750 0.7390 0.7975 0.8304 2.8388 0.8400 0.9941 0.9591 1.0344 1.4734 1.6205 0.9438 1.8714 0.9430 2.3960 2.6211 2.8765 1.3178 1.2505 2.7622 1.3160 1.3530 7.6466 1.3592 3.3001 1.4064 1.3946 1.3029 1.3298 1.3323 1.3298 1.3311 1.4069 1.5976 2.2817 1.3623 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