Gaussian 09 GINC-KIMIK2066 CBGUSER 000052303 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.2503999999999 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6083.inp" -scrdir="/scratch/" chk=000052303.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000052303 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 11 8 12 5 7 9 6 8 10 6 15 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 14 31 32 33 34 35 36 37 38 1.8276 1.8103 1.8278 1.8102 1.4651 1.4705 1.4657 1.4588 1.4726 1.4679 1.5257 1.0985 1.0943 1.0985 1.0941 1.0966 1.0959 1.0947 1.0973 1.0964 1.0941 1.0946 1.0941 1.0964 1.0942 1.5169 1.0942 1.0944 1.5169 1.0941 1.0948 1.0953 1.0955 1.0951 1.0952 1.0935 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 7 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 13 13 29 2 2 2 14 14 31 11 11 11 33 33 34 12 12 12 36 36 37 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 6 15 16 15 16 16 5 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 99.3325 99.324 110.0451 109.5468 111.8032 110.2792 109.772 111.5605 110.1667 111.3424 106.3668 110.6937 110.4539 107.703 110.1615 111.5553 106.3073 110.6238 110.488 107.5899 114.4955 107.2245 106.6353 110.6811 110.3185 107.1395 114.7186 108.2504 106.3101 111.1676 109.9056 106.0262 112.2952 111.846 112.5678 109.1485 107.3301 103.1645 111.8418 112.1885 112.6763 109.055 103.1042 107.493 110.5673 109.7698 109.2556 109.0708 109.6297 108.5154 110.5657 110.7643 107.5553 111.1872 109.4279 107.206 111.5518 111.546 109.9045 108.5468 107.5634 107.5643 112.2043 112.5768 109.2144 109.0663 107.1827 106.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 8 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 3 3 3 15 15 15 16 16 16 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 7 7 11 11 11 8 8 8 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 19 20 13 29 30 4 21 22 14 31 32 6 15 16 6 15 16 1 19 20 1 19 20 23 24 25 23 24 25 5 17 18 5 17 18 2 21 22 2 21 22 26 27 28 26 27 28 4 17 18 4 17 18 4 17 18 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 61.6843 -175.1149 -60.6181 179.9989 -59.623 59.2586 -58.3778 66.3988 179.9383 -60.0053 63.7113 -179.4322 175.5692 -61.2232 55.8426 -61.1263 62.0812 179.1471 -177.159 61.5212 -56.8821 60.8661 -60.4538 -178.8571 -52.1758 70.94 -173.4444 70.0849 -166.7993 -51.1837 -175.1388 61.5986 -55.4094 61.5536 -61.709 -178.717 178.5693 55.3421 -61.7279 -59.1706 177.6022 60.5321 -69.5488 53.3619 174.8445 167.8999 -69.1894 52.2932 179.2411 -56.9542 62.0793 55.6555 179.4602 -61.5064 -63.5414 60.2632 179.2967 -60.7123 60.8634 -179.9257 178.4927 -59.9316 59.2794 59.805 -178.6193 -59.4084 -51.1497 72.3425 -169.8458 -174.6223 -51.1301 66.6816 67.1406 -169.3671 -51.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 228 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= 9870 NPrTT= 46724 LenC2= 8488 LenP2D= 26113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.57D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00111 0.00226 0.00334 0.00414 0.00509 0.00521 0.00681 0.00734 0.00817 0.00858 0.00912 0.01177 0.01292 0.01361 0.04256 0.04412 0.04762 0.05032 0.05076 0.05503 0.05560 0.05611 0.05619 0.05665 0.05686 0.05728 0.06090 0.06226 0.06765 0.06928 0.07088 0.07118 0.07374 0.07532 0.09275 0.09524 0.10991 0.11700 0.11819 0.11936 0.12860 0.12939 0.13647 0.13765 0.14131 0.14303 0.15534 0.15763 0.15918 0.15982 0.15993 0.16002 0.16012 0.16022 0.16034 0.16072 0.16119 0.16321 0.18269 0.19225 0.20114 0.21050 0.21222 0.21608 0.21980 0.22157 0.22817 0.23048 0.23602 0.24609 0.25273 0.25772 0.27555 0.30107 0.30797 0.30959 0.32204 0.33696 0.33793 0.33886 0.34037 0.34074 0.34090 0.34153 0.34181 0.34191 0.34222 0.34233 0.34258 0.34273 0.34285 0.34313 0.34330 0.34335 0.34340 0.34355 0.34370 0.34405 0.34459 0.34543 0.34577 0.35241 0.36176 0.36454 0.36835 0.39165 0.42161 RFO step: Lambda=-1.93595129D-08. 1 2 3 0.00200966 0.00000147 0.00000000 0.00000057 0.00000010 0.00000010 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 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 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 3.63808 3.58277 3.66633 3.57347 2.79040 2.74149 2.78193 2.78582 2.72452 2.77718 2.93472 2.10958 2.09045 2.10585 2.08972 2.10111 2.08298 2.08170 2.09899 2.11073 2.08552 2.08668 2.08634 2.10900 2.08743 2.90272 2.08863 2.08679 2.90354 2.08935 2.08511 2.08809 2.08659 2.09117 2.08593 2.08906 2.09353 1.71766 1.72154 2.05538 2.02081 1.99968 2.08625 2.03601 2.01826 1.96005 1.95785 1.89172 1.88955 1.89731 1.86416 1.96018 1.95021 1.89473 1.88467 1.90836 1.86295 1.97932 1.78014 1.87549 2.00175 1.91657 1.90259 1.98771 1.87489 1.76521 1.92344 1.99944 1.90375 1.96609 1.93299 1.89799 1.88750 1.89518 1.88197 1.93105 1.96697 1.90218 1.88578 1.88185 1.89382 1.92316 1.84054 1.89169 1.94787 1.94489 1.91209 1.98320 1.84446 1.83095 1.95293 1.94986 1.89467 1.94723 1.93457 1.92318 1.88579 1.88129 1.88987 1.93883 1.94103 1.93048 1.88186 1.89004 1.87942 1.02790 -3.09333 -1.09359 -2.75296 -0.64850 1.39785 -0.97204 1.16313 -3.12580 -1.36095 0.78691 2.78760 2.49936 -1.65092 0.40303 -1.32434 0.80857 2.86252 -2.51988 1.72768 -0.42154 1.29581 -0.73981 -2.88903 -1.18355 0.93290 2.99793 1.29768 -2.86906 -0.80403 -2.31918 1.84296 -0.20691 1.39442 -0.72662 -2.77649 2.39398 0.28574 -1.86872 -1.31405 2.86090 0.70644 -0.82555 1.28791 -2.89185 2.86574 -1.30399 0.79943 -3.09233 -0.93424 1.08644 1.01965 -3.10545 -1.08478 -0.99925 1.15884 -3.10367 -1.04824 1.05420 -3.13733 -3.08693 -0.98449 1.10717 1.05239 -3.12836 -1.03670 -1.03387 1.06231 -3.13332 -3.12106 -1.02488 1.06266 1.03359 3.12977 -1.06587 -0.00003 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 -0.00001 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 0.00000 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 -0.00008 0.00017 0.00040 0.00008 0.00004 0.00007 0.00002 -0.00007 -0.00021 -0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00004 -0.00004 0.00034 0.00023 0.00021 -0.00001 -0.00006 -0.00002 0.00005 0.00004 0.00000 0.00015 -0.00004 -0.00008 -0.00005 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00004 0.00018 -0.00009 -0.00016 0.00007 -0.00008 0.00006 0.00001 -0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00003 -0.00007 -0.00004 -0.00004 0.00005 0.00003 0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00013 0.00009 0.00014 0.00070 0.00070 0.00073 0.00040 0.00054 0.00051 0.00064 0.00068 0.00063 0.00039 0.00041 0.00037 0.00016 0.00018 0.00013 -0.00035 -0.00033 -0.00033 -0.00012 -0.00009 -0.00010 0.00039 0.00043 0.00039 0.00014 0.00019 0.00014 0.00150 0.00148 0.00153 0.00002 0.00001 0.00006 -0.00163 -0.00169 -0.00177 -0.00016 -0.00022 -0.00030 0.00096 0.00098 0.00102 -0.00050 -0.00049 -0.00044 0.00046 0.00047 0.00046 0.00051 0.00052 0.00051 0.00046 0.00047 0.00046 -0.00022 -0.00022 -0.00024 -0.00017 -0.00016 -0.00018 -0.00030 -0.00029 -0.00031 0.00041 0.00040 0.00042 0.00037 0.00036 0.00039 0.00041 0.00040 0.00042 -0.00016 0.00002 0.00014 -0.00004 0.00003 0.00003 -0.00001 -0.00008 -0.00010 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00011 -0.00005 -0.00007 0.00008 0.00009 0.00008 -0.00006 0.00007 -0.00003 0.00005 -0.00004 0.00000 0.00006 -0.00005 0.00005 -0.00005 0.00001 -0.00003 -0.00003 0.00007 0.00004 0.00003 -0.00005 -0.00006 -0.00001 -0.00006 -0.00008 0.00004 0.00009 -0.00001 0.00000 0.00003 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-0.00037 -0.00028 0.00062 0.00067 0.00064 0.00002 0.00007 0.00003 0.00149 0.00154 0.00162 -0.00048 -0.00044 -0.00035 -0.00207 -0.00209 -0.00226 -0.00011 -0.00013 -0.00030 0.00114 0.00116 0.00120 -0.00079 -0.00077 -0.00074 0.00054 0.00049 0.00042 0.00049 0.00045 0.00038 0.00043 0.00038 0.00031 -0.00046 -0.00045 -0.00047 -0.00034 -0.00033 -0.00035 -0.00051 -0.00050 -0.00052 0.00078 0.00080 0.00083 0.00067 0.00069 0.00072 0.00075 0.00078 0.00080 3.63783 3.58295 3.66687 3.57351 2.79047 2.74159 2.78194 2.78567 2.72421 2.77707 2.93472 2.10960 2.09045 2.10583 2.08972 2.10113 2.08298 2.08169 2.09896 2.11073 2.08552 2.08668 2.08636 2.10897 2.08745 2.90270 2.08864 2.08677 2.90351 2.08935 2.08512 2.08808 2.08659 2.09118 2.08594 2.08906 2.09354 1.71772 1.72160 2.05519 2.02073 1.99957 2.08667 2.03633 2.01855 1.95998 1.95786 1.89167 1.88965 1.89730 1.86417 1.96039 1.95012 1.89471 1.88457 1.90837 1.86293 1.97929 1.78022 1.87556 2.00174 1.91650 1.90257 1.98787 1.87474 1.76497 1.92356 1.99945 1.90380 1.96609 1.93301 1.89797 1.88752 1.89518 1.88194 1.93110 1.96699 1.90223 1.88575 1.88175 1.89381 1.92317 1.84044 1.89162 1.94788 1.94495 1.91218 1.98322 1.84453 1.83092 1.95293 1.94986 1.89460 1.94726 1.93455 1.92319 1.88579 1.88128 1.88986 1.93880 1.94106 1.93051 1.88188 1.89000 1.87941 1.02816 -3.09304 -1.09327 -2.75274 -0.64833 1.39804 -0.97144 1.16388 -3.12515 -1.36063 0.78730 2.78792 2.49993 -1.65025 0.40368 -1.32436 0.80864 2.86258 -2.52075 1.72674 -0.42239 1.29552 -0.74018 -2.88931 -1.18293 0.93356 2.99856 1.29770 -2.86899 -0.80399 -2.31769 1.84450 -0.20529 1.39394 -0.72705 -2.77684 2.39190 0.28366 -1.87098 -1.31417 2.86077 0.70614 -0.82440 1.28907 -2.89066 2.86495 -1.30477 0.79869 -3.09179 -0.93375 1.08686 1.02013 -3.10501 -1.08440 -0.99882 1.15922 -3.10335 -1.04870 1.05375 -3.13780 -3.08727 -0.98483 1.10681 1.05188 -3.12885 -1.03722 -1.03309 1.06312 -3.13249 -3.12039 -1.02419 1.06339 1.03434 3.13054 -1.06506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.007624 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.530048e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 11 8 12 5 7 9 6 8 10 6 15 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 30 14 31 32 33 34 35 36 37 38 1.9252 1.8959 1.9401 1.891 1.4766 1.4507 1.4721 1.4742 1.4418 1.4696 1.553 1.1163 1.1062 1.1144 1.1058 1.1119 1.1023 1.1016 1.1107 1.1169 1.1036 1.1042 1.104 1.116 1.1046 1.5361 1.1053 1.1043 1.5365 1.1056 1.1034 1.105 1.1042 1.1066 1.1038 1.1055 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 7 6 6 8 3 3 3 6 6 15 4 4 4 5 5 17 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 23 23 24 4 4 4 26 26 27 1 1 1 13 13 29 2 2 2 14 14 31 11 11 11 33 33 34 12 12 12 36 36 37 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 9 9 8 10 10 6 15 16 15 16 16 5 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 98.4145 98.6369 117.7648 115.7841 114.5733 119.5334 116.6549 115.6378 112.3026 112.1765 108.3873 108.263 108.7076 106.8088 112.31 111.7389 108.56 107.9838 109.3411 106.7392 113.4069 101.9943 107.4579 114.6918 109.8111 109.0105 113.8871 107.423 101.1391 110.2052 114.5593 109.0766 112.6487 110.7522 108.747 108.1456 108.5857 107.8287 110.6411 112.699 108.987 108.0471 107.8218 108.5077 110.1892 105.4551 108.3858 111.6047 111.4342 109.5545 113.6293 105.68 104.9057 111.8946 111.7186 108.5564 111.5682 110.8427 110.1899 108.0475 107.7897 108.2817 111.0866 111.2131 110.6086 107.8226 108.2915 107.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 12 12 12 8 8 8 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 3 3 3 15 15 15 16 16 16 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 11 11 11 8 8 8 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 19 20 13 29 30 4 21 22 14 31 32 6 15 16 6 15 16 1 19 20 1 19 20 23 24 25 23 24 25 5 17 18 5 17 18 2 21 22 2 21 22 26 27 28 26 27 28 4 17 18 4 17 18 4 17 18 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 58.8946 -177.2345 -62.6582 -157.733 -37.1565 80.0911 -55.6938 66.6422 -179.0953 -77.977 45.0866 159.7175 143.2029 -94.5905 23.0922 -75.879 46.3276 164.0103 -144.3787 98.9888 -24.1525 74.2447 -42.3878 -165.5291 -67.8124 53.451 171.7686 74.3517 -164.385 -46.0674 -132.8794 105.5939 -11.855 79.8946 -41.6321 -159.081 137.1648 16.3719 -107.0697 -75.2896 163.9174 40.4758 -47.3003 73.7915 -165.6909 164.1948 -74.7134 45.8042 -177.1774 -53.5281 62.2482 58.4214 -177.9294 -62.153 -57.2527 66.3966 -177.8271 -60.0599 60.401 -179.7557 -176.8681 -56.4072 63.4361 60.2974 -179.2417 -59.3984 -59.2361 60.8662 -179.5261 -178.8238 -58.7216 60.8862 59.2203 179.3226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.2503999999999 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.259269 0.000000 2.780503 6.491103 0.000000 6.485424 2.785726 3.735300 0.000000 4.085156 5.229174 1.465145 2.447468 0.000000 5.228404 4.085695 2.452680 1.458818 1.525681 0.000000 1.827627 7.634460 1.470499 4.851911 2.405403 3.759008 0.000000 7.633397 1.827768 4.856026 1.472590 3.758580 2.405371 6.123750 0.000000 3.178333 6.746218 1.465697 4.186896 2.394138 2.864675 2.431395 5.053514 0.000000 6.759338 3.163079 4.206234 1.467896 2.868985 2.394084 5.070655 2.431450 5.056931 0.000000 1.810263 9.311790 3.189300 6.625350 4.467948 5.318359 2.773139 7.630809 3.841140 6.732744 0.000000 9.282743 1.810248 6.604586 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74101 1.22740 0.97703 1.00872 1.06761 0.85298 1.79361 1.79741 1.80627 0.21186 0.21131 0.20981 0.63647 0.68449 0.79904 0.45829 0.54067 0.77366 0.74101 1.22740 0.97703 1.00860 1.06872 0.84106 1.79376 1.79900 1.80460 0.21188 0.21112 0.21007 0.63801 0.70411 0.77788 0.45670 0.59046 0.72956 1.15940 0.83085 0.83407 0.73229 0.91942 1.10658 0.98957 0.07688 0.25662 0.13017 1.15939 0.83086 0.83283 0.73426 0.91902 1.10895 0.99004 0.07182 0.25757 0.12774 1.17429 0.81411 0.73429 0.62069 0.81173 0.94677 0.89558 0.03420 0.22829 0.12720 1.17429 0.81411 0.73421 0.61968 0.81273 0.94804 0.89655 0.02930 0.22825 0.12533 1.17431 0.81413 0.72104 0.79336 0.81514 0.96783 0.86644 0.10306 0.27005 0.16203 1.17430 0.81414 0.71924 0.80193 0.81348 0.96903 0.86778 0.09911 0.27720 0.16783 1.17421 0.81431 0.73108 0.69496 0.96647 0.84657 0.89641 0.23976 0.13539 0.16712 1.17421 0.81430 0.73121 0.69548 0.96752 0.84558 0.89574 0.23722 0.13449 0.16707 1.17423 0.81428 0.72029 0.73703 0.91666 0.84664 0.92668 0.10172 0.13780 0.22984 1.17424 0.81427 0.72002 0.74928 0.95404 0.82754 0.90519 0.23176 0.08651 0.17846 1.17420 0.81437 0.72418 0.67333 0.87409 0.93106 0.92260 0.12622 0.22619 0.20119 1.17421 0.81438 0.72676 0.65390 0.93429 0.88298 0.90761 0.22650 0.14308 0.19337 0.51734 0.28185 0.52345 0.23661 0.51741 0.28064 0.52357 0.23793 0.51589 0.24153 0.51619 0.21275 0.51724 0.20655 0.51572 0.23763 0.51709 0.28583 0.51940 0.24459 0.51211 0.23193 0.51946 0.24541 0.51693 0.28497 0.51224 0.23112 0.51263 0.20973 0.51573 0.23808 0.51193 0.21089 0.51357 0.23599 0.51309 0.25984 0.51275 0.25927 0.51347 0.26487 0.51182 0.25590 0.51621 0.24152 0.51430 0.26687 -0.1024 -0.0283 -0.0142 0.1072 -117.9762 -104.6543 -101.6926 -12.8320 -5.5040 -1.5783 -9.8685 3.4534 6.4151 -12.8320 -5.5040 -1.5783 -7.6793 0.0345 0.4779 -4.5411 -4.1486 -0.5434 0.8514 0.5263 -0.1936 1.3733 -9001.7926 -806.5526 -493.7835 -520.6163 -334.7224 -144.4526 2.5771 -79.7291 -13.7189 -1656.2760 -1564.6733 -207.9722 -28.7219 -27.8810 -44.6785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.2503999999999 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.942140 0.000000 2.833728 6.222308 0.000000 6.317283 2.847486 3.820101 0.000000 4.124490 4.861133 1.476614 2.514595 0.000000 5.007857 4.105568 2.516475 1.474191 1.552984 0.000000 1.925187 7.353378 1.450736 4.932854 2.506164 3.766116 0.000000 7.525811 1.940138 4.927371 1.441756 3.713210 2.519380 6.175930 0.000000 3.409598 6.584092 1.472136 4.531567 2.497733 3.196309 2.459286 5.322093 0.000000 6.652169 3.450648 4.536829 1.469621 3.246842 2.505369 5.354528 2.464143 5.552892 0.000000 1.895918 8.557686 3.229954 5.741885 4.154122 4.520419 2.892937 6.938425 4.092373 5.851372 0.000000 8.299588 1.890999 5.516977 3.215494 4.229507 4.056035 6.534521 2.905497 5.744358 4.068839 8.319514 0.000000 2.822074 9.690417 4.482749 6.882117 5.490036 5.627137 4.256655 7.943518 5.025482 7.030629 1.536052 9.571827 0.000000 8.443764 2.875033 5.632165 4.007626 4.616863 4.456409 6.757103 3.516507 5.455523 5.174185 8.637041 1.536487 9.784053 0.000000 4.876188 4.465678 2.161257 2.744687 1.116343 2.178204 3.090868 3.702531 2.715964 3.652301 5.175202 3.455839 6.505986 3.742584 0.000000 4.187054 5.117565 2.105854 2.738624 1.106219 2.176580 2.554908 4.118102 3.408099 2.945435 4.103995 4.564693 5.561152 5.242780 1.784424 0.000000 4.659642 4.927643 2.703186 2.152197 2.173064 1.114366 3.792365 3.176593 3.527390 2.692115 3.792306 5.105617 4.783896 5.543481 3.088940 2.530365 0.000000 5.336593 4.183984 2.788546 2.105679 2.184528 1.105832 4.207492 2.556216 2.923957 3.402048 4.975359 4.092096 5.906466 4.116694 2.515520 3.089137 1.781719 0.000000 2.415004 7.832430 2.165295 5.657934 3.148995 4.553304 1.111860 6.836131 2.683802 6.164610 3.833797 6.771072 5.085894 6.873244 3.389442 3.252880 4.753304 4.882290 0.000000 2.488896 7.225090 2.098466 4.782818 2.573128 3.845333 1.102267 6.143371 3.390146 4.913450 3.037972 6.487601 4.539385 6.953232 3.215079 2.136743 3.824067 4.536418 1.802681 0.000000 7.434357 2.501503 4.786066 2.095055 3.781568 2.581928 6.153703 1.101590 4.875868 3.390970 6.966492 3.092652 7.874754 3.187017 3.695961 4.447505 3.299944 2.137710 6.751156 6.316052 0.000000 8.153116 2.414647 5.722876 2.154902 4.570577 3.216192 6.952819 1.110736 6.167370 2.680988 7.335422 3.834655 8.223309 4.473707 4.715100 4.879798 3.564360 3.280914 7.705532 6.871015 1.801956 0.000000 4.086662 6.610522 2.163592 4.926175 2.875757 3.784808 2.889177 5.633754 1.116949 6.007857 5.041451 5.484600 6.036530 5.052094 2.654803 3.755500 4.346999 3.486972 2.706488 3.773640 5.160045 6.590900 0.000000 4.222691 6.105719 2.129897 4.183180 2.734229 2.873543 3.392909 4.732363 1.103610 5.365510 4.533121 5.464240 5.312230 5.054359 2.940447 3.783468 3.231794 2.256781 3.757889 4.216845 4.127911 5.516243 1.798144 0.000000 2.908613 7.649832 2.105081 5.489889 3.422084 4.079591 2.612694 6.298169 1.104221 6.430787 3.809172 6.847494 4.505727 6.514529 3.764860 4.203354 4.181146 3.805832 2.756611 3.678694 5.824762 7.073169 1.803629 1.784231 0.000000 6.026874 4.256554 4.146937 2.126645 2.925590 2.703376 4.700790 3.391860 5.358493 1.104044 5.322048 4.489617 6.623067 5.617766 3.422576 2.278554 2.815278 3.761992 5.497381 4.093162 4.212509 3.754239 5.794213 5.391894 6.182872 0.000000 6.853303 4.136521 5.009079 2.161286 3.915155 2.932677 5.820606 2.900866 6.028031 1.116036 5.762084 5.028958 6.774330 6.046950 4.510566 3.643374 2.713639 3.757530 6.744276 5.391640 3.772680 2.719734 6.637855 5.760013 6.799610 1.796633 0.000000 7.653074 2.967525 5.455524 2.106257 4.068683 3.419904 6.245783 2.627548 6.420516 1.104623 6.921117 3.795990 8.123866 5.099005 4.239699 3.730505 3.755896 4.204301 6.967991 5.751993 3.694326 2.749027 6.750794 6.221164 7.359802 1.784828 1.802329 0.000000 2.435759 7.550078 2.597321 4.738473 3.350411 3.489088 2.763979 5.878273 3.490567 4.960700 1.105258 7.399993 2.198013 7.705640 4.414443 3.444315 2.720394 3.919783 3.817167 2.961980 5.883896 6.266969 4.510063 3.744420 3.431144 4.567005 4.872065 6.051877 0.000000 2.476824 8.711091 3.765430 5.889664 4.436135 4.857375 3.227790 7.180617 4.866922 5.729804 1.104281 8.525393 2.195133 9.021178 5.470929 4.103590 4.109715 5.507304 4.169682 2.984612 7.370931 7.532180 5.737323 5.358177 4.714454 5.065262 5.609813 6.749108 1.805007 0.000000 7.321077 2.434836 4.598090 2.630426 3.262815 3.329949 5.523826 2.843475 5.004919 3.428787 7.372493 1.105636 8.686338 2.202314 2.497530 3.504122 4.377596 3.573771 5.783752 5.413796 3.140363 3.861639 4.793397 4.875079 6.104145 3.642682 4.471911 3.334640 6.504103 7.530487 0.000000 9.077523 2.422144 6.359845 4.103427 5.052883 5.029101 7.243768 3.838626 6.645661 4.706292 9.161815 1.103393 10.474491 2.198406 4.224765 5.232923 6.057887 5.158552 7.398154 7.104604 4.140371 4.659601 6.292558 6.459529 7.746660 5.037781 5.705404 4.231007 8.289228 9.288739 1.793427 0.000000 3.023123 10.669373 5.223006 7.849502 6.304756 6.601078 4.728106 8.966623 5.759320 7.933914 2.197336 10.469772 1.104967 10.692771 7.288769 6.290805 5.795453 6.916294 5.422219 4.966899 8.918084 9.271671 6.691801 6.173188 5.133160 7.430915 7.702283 9.011159 3.120814 2.562910 9.543085 11.335532 0.000000 3.015038 9.726449 4.462974 7.006340 5.589155 5.656521 4.435888 7.942466 4.678469 7.367480 2.187601 9.567131 1.104177 9.608756 6.532968 5.869732 4.887759 5.726858 5.176487 4.952324 7.721683 8.251347 5.701039 4.858695 4.024176 7.071220 7.146336 8.470880 2.530562 3.111765 8.747040 10.522766 1.787774 0.000000 3.815491 9.722166 5.100125 6.916661 5.899187 5.786033 5.034176 7.917012 5.724401 6.935608 2.181128 9.815982 1.106598 10.109631 6.971626 5.918849 4.809020 6.102875 5.961804 5.183945 7.913542 8.048019 6.786214 5.859852 5.324803 6.610958 6.509436 8.018091 2.566206 2.537277 8.968000 10.730881 1.786806 1.791744 0.000000 9.498250 3.079176 6.682812 4.798053 5.672861 5.365234 7.842754 4.031618 6.434184 5.921361 9.643429 2.190801 10.742341 1.103828 4.835320 6.296739 6.415093 4.950004 7.959752 8.047684 3.663112 4.825190 6.030672 5.941397 7.467244 6.477442 6.730167 5.725258 8.681296 10.043370 3.119163 2.552567 11.678676 10.529633 11.026271 0.000000 7.843571 3.095965 5.042652 3.631363 4.167099 3.830145 6.294952 3.111172 4.726134 4.977684 7.972336 2.193647 9.017107 1.105482 3.436708 4.962236 4.871698 3.277247 6.490780 6.609518 2.490360 4.071746 4.446880 4.171129 5.750752 5.473087 5.733732 5.108349 7.006817 8.453156 2.556065 3.118269 9.957333 8.764508 9.329941 1.785357 0.000000 8.328705 3.856859 5.609643 4.676607 4.740411 4.920176 6.595272 4.438336 5.334381 5.817595 8.762106 2.187785 9.950769 1.107849 3.721904 5.361235 6.029381 4.605846 6.532365 6.841024 4.100102 5.459128 4.722795 5.102239 6.358780 6.085079 6.761500 5.793907 7.914073 9.160251 2.561673 2.559032 10.791521 9.761293 10.386969 1.792586 1.787016 0.000000 0.9789692 0.1806461 0.1642141 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= 192 193 194 194 194 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 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= 9870 NPrTT= 46724 LenC2= 8712 LenP2D= 26673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1299.82101231432 -1299.91095929216 -0.089946977837 -1300.14634655886 -0.235387266706 -1300.14989610802 -0.003549549153 -1300.15707742977 -0.007181321749 -1300.15718612982 -0.000108700051 -1300.15719974532 -0.000013615503 -1300.15714502204 0.000054723275 -1300.15714541764 -0.000000395597 -1300.15714539615 0.000000021494 -1300.15714550422 -0.000000108069 -1300.15714550614 -0.000000001929 -1300.15714550626 -0.000000000119 -1300.15714550629 -0.000000000025 -1300.15714551 14 1.296380405004e+03 -5.369512344907e+03 1.619787941469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.03013149e-02 -1.11532625e-02 -5.59321181e-03 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 16 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013369992 -0.029900235 -0.007103050 0.013793332 0.032447396 0.005192536 -0.009341906 -0.002256872 0.008009738 0.014768530 0.002850229 -0.009239008 -0.008859425 0.012366735 0.006793154 0.005733847 -0.012998215 -0.005407323 0.009447881 0.006412428 -0.002241558 -0.012732232 -0.001511500 0.003047594 -0.008943915 -0.003060483 0.015034083 0.007980077 0.001737936 -0.014994495 -0.001450590 0.021070208 0.011847142 0.004448349 -0.018650805 -0.007018702 -0.006613147 -0.000049205 0.000959675 0.001912363 -0.014637175 -0.003630618 0.008077540 -0.009861356 -0.005378107 0.001360036 0.005088165 -0.003894598 -0.007947537 0.010052912 0.005366311 -0.001676319 -0.005216241 0.004048068 -0.002442467 -0.011952897 -0.007744703 0.004980306 0.006799619 -0.001755445 -0.004295813 -0.007409468 0.000172836 0.003127267 0.012414995 0.007629926 0.007066436 -0.011142740 -0.005291415 0.006504753 0.002870916 0.001712401 -0.009126605 0.000973683 -0.004864318 -0.006799583 -0.003016332 -0.001501577 -0.006317189 0.011240717 0.005337116 0.009105769 -0.000835801 0.005102007 0.006998408 0.000302400 0.001368466 0.002851123 0.005525762 -0.004559018 -0.005540543 0.000855093 -0.002945586 0.006162616 0.004587412 -0.000920186 -0.005064609 -0.001563661 -0.003853357 -0.001352076 -0.004954259 0.003563255 -0.000958780 0.005972283 0.003211428 0.003050919 0.002282117 0.004758985 -0.006208164 0.000905148 0.002116069 0.001671341 -0.007738910 -0.002927729 0.032447396 0.008289873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.18417387890 -1300.18418876267 -0.000014883762 -1300.18418814729 0.000000615375 -1300.18418917356 -0.000001026272 -1300.18418918223 -0.000000008667 -1300.18418918564 -0.000000003410 -1300.18418918571 -0.000000000074 -1300.18418918572 -0.000000000005 -1300.18418919 8 1.295292535332e+03 -5.363316808321e+03 1.617444504558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -88.057714 -88.055344 -14.003372 -14.002836 -9.947782 -9.947630 -9.930337 -9.928880 -9.916804 -9.915349 -9.913435 -9.913258 -9.887467 -9.887376 -7.658637 -7.656215 -5.681879 -5.679426 -5.677420 -5.674920 -5.667784 -5.665513 -0.855590 -0.844247 -0.717490 -0.712741 -0.687819 -0.659884 -0.655203 -0.628824 -0.605697 -0.583067 -0.547073 -0.530324 -0.509425 -0.505599 -0.452361 -0.445954 -0.430080 -0.422271 -0.407908 -0.399859 -0.394283 -0.387395 -0.380615 -0.371588 -0.369149 -0.349497 -0.342770 -0.342602 -0.337799 -0.336360 -0.333575 -0.329111 -0.318425 -0.311437 -0.303783 -0.299126 -0.294355 -0.261395 -0.256856 -0.181068 -0.179219 -0.172162 -0.167202 0.007776 0.013617 0.031868 0.033195 0.055504 0.063551 0.091526 0.094131 0.095885 0.100710 0.103142 0.112349 0.117687 0.121165 0.124491 0.133568 0.139130 0.144984 0.146996 0.152010 0.158753 0.161259 0.167340 0.172600 0.175438 0.178196 0.182363 0.189077 0.194128 0.198906 0.202531 0.205508 0.219995 0.220828 0.225101 0.227634 0.237260 0.247596 0.253550 0.274360 0.278899 0.282221 0.284661 0.291797 0.293377 0.305739 0.306276 0.310292 0.316446 0.323195 0.328500 0.340501 0.352469 0.374373 0.375897 0.381830 0.391331 0.399304 0.412878 0.423691 0.438730 0.456624 0.466024 0.473691 0.483320 0.497764 0.517062 0.556143 0.563869 0.625128 0.631407 0.636932 0.647490 0.667563 0.699109 0.699962 0.720383 0.787069 0.793733 0.847811 0.868366 0.876659 0.882094 0.898690 0.907667 0.912690 0.923360 0.946040 0.956051 0.977275 0.992222 1.015220 1.027725 1.032648 1.054607 1.061897 1.069757 1.076195 1.078828 1.083909 1.097258 1.105796 1.113901 1.119762 1.130824 1.159449 1.162237 1.199781 1.207704 1.252399 1.266241 1.274909 1.283179 1.328912 1.383831 1.437605 1.490589 5.171015 5.177832 5.178660 5.180148 5.246554 5.266172 7.407847 7.419094 22.470143 22.503246 22.523537 22.531806 22.571831 22.576284 22.586353 22.633400 22.638684 22.652177 31.495698 31.510909 191.643162 191.654029 121.096290 121.096283 22.049581 22.049640 15.958987 15.959208 15.958588 15.958356 15.957899 15.957737 15.958388 15.958365 15.957830 15.957718 18.392784 18.392866 17.453212 17.453428 17.460150 17.460348 17.472945 17.472801 1.749831 1.809939 1.603204 1.610156 1.462300 1.513720 1.514105 1.545916 1.804225 1.682267 1.464318 1.497507 1.589225 1.682494 1.165593 1.034070 1.182621 1.230300 1.082901 1.005018 0.991223 1.119120 1.059991 1.136020 1.179755 1.241460 1.270069 1.179844 1.202960 1.201222 1.152766 1.225897 1.225204 1.168746 1.177836 1.371908 1.375073 1.725830 1.759879 1.813567 1.843168 1.824707 1.736911 1.858152 1.966217 1.998448 1.998581 0.987924 1.408786 1.096305 1.297911 1.233152 1.154491 1.183609 1.241431 1.204536 1.234799 1.344236 1.052958 1.124428 1.143063 1.166283 1.291492 1.162846 1.296625 1.074205 1.213634 1.206868 0.992272 1.072448 1.106006 1.209763 1.156091 1.221875 1.339592 1.395656 1.267861 1.458861 0.991227 1.419801 1.472723 1.358247 1.469966 1.468137 1.448950 1.503248 1.370289 1.512672 1.378525 1.266689 1.247801 1.756436 1.370960 1.655525 1.548608 1.634446 2.201369 2.523812 2.572937 2.247543 1.848708 2.361497 2.400474 2.537393 2.046203 1.937436 2.114864 2.251826 2.025530 2.048577 2.557796 2.599066 2.756910 2.717958 2.607664 2.572128 2.452841 2.381915 2.407772 2.341402 2.519221 2.512735 2.583020 2.627974 2.860049 2.873523 2.930220 2.862462 2.947006 2.997591 2.945256 2.923346 3.072802 2.849734 2.842527 2.679446 2.774022 2.749640 2.572346 2.597003 2.640537 2.659788 2.569276 2.677900 2.681765 2.648543 2.679190 2.686970 2.733905 2.705248 2.654685 2.734012 2.642826 2.654858 2.677152 2.716519 2.762259 3.514412 3.970341 3.341960 13.881509 13.875009 13.859368 13.857976 13.875523 13.875661 29.707733 29.706755 57.395816 57.395440 57.407366 57.397417 57.401174 57.396593 57.397154 57.382155 57.379672 57.384455 80.072329 80.072302 495.152992 495.162235 1.295292535332D+03 PT4710.200S 2017-05-17T17:02:01.000+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 S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.202342 0.209022 -0.035858 -0.032478 -0.387140 -0.382489 -0.687381 -0.704030 -0.666266 -0.662827 -0.605161 -0.641318 -0.667437 -0.657094 0.200813 0.239935 0.201950 0.238495 0.242573 0.271052 0.276207 0.246645 0.197076 0.236012 0.255952 0.235128 0.198104 0.256638 0.277640 0.246186 0.277175 0.250440 0.227072 0.227988 0.221656 0.232285 0.242266 0.218826 0.00000 -9.94763 -9.93034 -9.92888 -9.91680 -9.91535 -9.91344 -9.91326 -9.88747 -9.88738 -7.65864 -7.65622 -5.68188 -5.67943 -5.67742 -5.67492 -5.66778 -5.66551 -0.85559 -0.84425 -0.71749 -0.71274 -0.68782 -0.65988 -0.65520 -0.62882 -0.60570 -0.58307 -0.54707 -0.53032 -0.50942 -0.50560 -0.45236 -0.44595 -0.43008 -0.42227 -0.40791 -0.39986 -0.39428 -0.38739 -0.38062 -0.37159 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0.04806 0.11756 0.19455 -0.03621 -0.00476 -0.02601 0.00443 -0.08239 0.00556 -0.02969 0.05294 -0.08959 0.04975 -0.00442 0.00475 -0.17127 -0.01655 -0.04110 -0.09331 0.05841 0.04081 -0.02411 -0.01968 -0.07167 -0.05041 0.05750 -0.00268 0.00449 -0.00094 -0.03435 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74106 1.22734 0.97784 1.00879 1.06876 0.86884 1.79374 1.79380 1.80734 0.21234 0.21217 0.21019 0.63029 0.63349 0.80530 0.51650 0.49559 0.86467 0.74106 1.22734 0.97788 1.00869 1.06948 0.86011 1.79529 1.79593 1.80363 0.21222 0.21189 0.21073 0.64839 0.66014 0.75825 0.56890 0.56498 0.75418 1.15924 0.83117 0.81820 0.68214 0.95668 1.07514 1.02137 0.10844 0.23129 0.16871 1.15918 0.83126 0.81379 0.66639 0.94144 1.05013 1.07734 0.07255 0.20442 0.23275 1.17438 0.81416 0.73632 0.61325 0.82174 0.89290 0.90240 0.08759 0.15629 0.13686 1.17437 0.81418 0.73569 0.61559 0.83002 0.88933 0.89971 0.09435 0.15364 0.14031 1.17440 0.81424 0.72219 0.79074 0.78647 0.96124 0.85191 0.10946 0.25891 0.17125 1.17440 0.81426 0.72238 0.78911 0.78541 0.95877 0.85362 0.10333 0.25989 0.17733 1.17427 0.81437 0.73289 0.69421 0.96041 0.84231 0.87908 0.22066 0.13579 0.16061 1.17427 0.81438 0.73314 0.69350 0.95990 0.83199 0.89003 0.21826 0.12623 0.17450 1.17435 0.81427 0.71868 0.75833 0.92741 0.80309 0.90042 0.14970 0.14660 0.18811 1.17435 0.81426 0.71751 0.76996 0.94670 0.80187 0.88194 0.21756 0.11072 0.17478 1.17425 0.81440 0.72492 0.67752 0.89154 0.92071 0.89245 0.16143 0.21686 0.17426 1.17427 0.81441 0.72746 0.65696 0.92615 0.87491 0.89797 0.23379 0.13494 0.18678 0.51160 0.28666 0.51655 0.27866 0.51143 0.28189 0.51697 0.27750 0.51015 0.24572 0.51360 0.23566 0.51400 0.23714 0.51070 0.24410 0.50918 0.29036 0.51521 0.26523 0.50839 0.24156 0.51482 0.26771 0.50972 0.28424 0.50856 0.24040 0.50632 0.22799 0.51236 0.24340 0.50649 0.23093 0.51042 0.24276 0.50954 0.26553 0.50864 0.26285 0.50917 0.27756 0.50901 0.25809 0.51154 0.27187 0.50900 0.28025 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 S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.131970 0.130905 -0.052383 -0.049247 -0.335891 -0.347192 -0.640813 -0.638513 -0.614594 -0.616206 -0.580977 -0.609652 -0.648345 -0.627628 0.201744 0.204787 0.206673 0.205527 0.244128 0.250739 0.248860 0.245196 0.200452 0.219561 0.250052 0.217471 0.206042 0.251042 0.265696 0.244240 0.262581 0.246818 0.224935 0.228514 0.213274 0.232892 0.216596 0.210745 0.00000 -1.00769116e-01 6.30508529e-02 9.11572540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2561 0.1603 0.2317 0.3807 -131.1360 -100.5170 -102.3359 -11.4139 -4.1383 0.2618 -19.8064 10.8126 8.9937 -11.4139 -4.1383 0.2618 -23.1305 9.2977 11.7319 0.8124 3.4009 10.3095 4.4492 2.6845 3.1843 6.0576 -7824.6542 -1255.4164 -509.9486 -530.9427 -331.3790 -180.2647 -44.7591 -139.7849 -66.2520 -1426.4093 -1310.7104 -290.6021 -21.4191 -37.3955 -64.5067 0 -1300.1841892 6.384E-9 1.275E-5 -14.7255482,8.0389192,6.686629,-8.4859399,-3.076711,0.1946597 C01 [X(C10H24N2S2)] -0.1007691 0.0630509 0.0911573 @ 0.000044343 -0.000027940 -0.000015896 0.000022117 0.000002812 -0.000003066 -0.000012321 0.000001539 0.000021647 -0.000000813 0.000007437 0.000035462 0.000012118 -0.000005504 -0.000006450 0.000028460 0.000016971 -0.000022847 -0.000035544 -0.000001268 0.000020793 -0.000060727 0.000011585 -0.000023862 0.000006090 0.000013565 -0.000015072 -0.000000590 -0.000032089 0.000014626 -0.000014179 0.000031504 0.000005173 -0.000001752 -0.000012562 0.000009184 0.000004581 -0.000002758 -0.000006885 -0.000006243 0.000020898 0.000001636 0.000004120 0.000001453 0.000000431 -0.000003256 -0.000008954 -0.000001572 -0.000006002 0.000000305 0.000002060 -0.000001698 -0.000000816 -0.000000553 0.000004667 -0.000008820 -0.000006235 0.000003943 -0.000005282 -0.000000174 0.000006385 0.000005092 -0.000001487 0.000010439 0.000007133 0.000001575 -0.000001432 -0.000002117 0.000006648 0.000000238 0.000000354 0.000004164 -0.000002626 -0.000002028 0.000006681 -0.000000032 0.000001731 -0.000007957 0.000000865 0.000000775 -0.000008462 -0.000000179 0.000003279 -0.000009992 0.000002011 -0.000004681 0.000005310 -0.000005400 -0.000013373 -0.000003704 -0.000001809 -0.000000199 -0.000001017 -0.000001582 0.000000023 -0.000005236 -0.000002337 0.000003214 0.000001198 -0.000001557 -0.000002598 -0.000002931 0.000001138 0.000003340 -0.000000219 0.000003736 0.000002932 0.000004202 -0.000003074 -0.000001466 -0.000001157 0.000007902 -0.000003487 0.000003985 212.2503999999999 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000052303 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H24N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.2503999999999 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10689.inp" -scrdir="/scratch/" chk=000052303-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 000052303 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 32 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000189 0.000049 0.073805 0.028025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.061468e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.3955480274 204 456 204 65 65 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 0 212.2503999999999 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.942140 0.000000 2.833728 6.222307 0.000000 6.317284 2.847486 3.820102 0.000000 4.124490 4.861133 1.476613 2.514596 0.000000 5.007858 4.105568 2.516475 1.474191 1.552984 0.000000 1.925187 7.353378 1.450736 4.932854 2.506164 3.766116 0.000000 7.525811 1.940137 4.927370 1.441755 3.713209 2.519380 6.175930 0.000000 3.409598 6.584092 1.472136 4.531567 2.497733 3.196309 2.459286 5.322093 0.000000 6.652169 3.450649 4.536828 1.469621 3.246842 2.505370 5.354528 2.464143 5.552893 0.000000 1.895918 8.557687 3.229955 5.741886 4.154123 4.520419 2.892937 6.938425 4.092374 5.851372 0.000000 8.299588 1.890999 5.516976 3.215494 4.229506 4.056035 6.534520 2.905496 5.744358 4.068839 8.319514 0.000000 2.822075 9.690416 4.482749 6.882117 5.490036 5.627136 4.256655 7.943517 5.025482 7.030629 1.536052 9.571827 0.000000 8.443764 2.875033 5.632164 4.007626 4.616863 4.456409 6.757103 3.516507 5.455522 5.174185 8.637041 1.536487 9.784052 0.000000 4.876188 4.465678 2.161257 2.744687 1.116343 2.178204 3.090868 3.702530 2.715964 3.652301 5.175202 3.455839 6.505986 3.742584 0.000000 4.187054 5.117565 2.105854 2.738625 1.106220 2.176581 2.554908 4.118102 3.408099 2.945435 4.103996 4.564692 5.561152 5.242780 1.784424 0.000000 4.659642 4.927644 2.703185 2.152197 2.173064 1.114366 3.792365 3.176594 3.527390 2.692116 3.792306 5.105617 4.783895 5.543481 3.088940 2.530366 0.000000 5.336594 4.183983 2.788546 2.105679 2.184527 1.105832 4.207492 2.556216 2.923957 3.402048 4.975360 4.092096 5.906467 4.116693 2.515519 3.089137 1.781719 0.000000 2.415004 7.832431 2.165295 5.657935 3.148995 4.553305 1.111860 6.836131 2.683802 6.164611 3.833797 6.771072 5.085893 6.873244 3.389443 3.252880 4.753304 4.882290 0.000000 2.488896 7.225089 2.098465 4.782818 2.573128 3.845333 1.102266 6.143371 3.390145 4.913450 3.037973 6.487600 4.539385 6.953231 3.215079 2.136743 3.824067 4.536418 1.802681 0.000000 7.434358 2.501502 4.786066 2.095054 3.781569 2.581929 6.153703 1.101590 4.875869 3.390970 6.966493 3.092652 7.874754 3.187017 3.695960 4.447506 3.299944 2.137711 6.751156 6.316052 0.000000 8.153117 2.414646 5.722876 2.154901 4.570577 3.216193 6.952819 1.110737 6.167370 2.680988 7.335423 3.834655 8.223309 4.473707 4.715100 4.879798 3.564361 3.280914 7.705533 6.871015 1.801956 0.000000 4.086662 6.610522 2.163593 4.926176 2.875757 3.784808 2.889177 5.633754 1.116948 6.007858 5.041451 5.484600 6.036530 5.052094 2.654803 3.755501 4.346999 3.486972 2.706488 3.773640 5.160045 6.590901 0.000000 4.222691 6.105719 2.129897 4.183181 2.734228 2.873542 3.392909 4.732363 1.103610 5.365510 4.533121 5.464240 5.312229 5.054359 2.940446 3.783468 3.231794 2.256781 3.757889 4.216844 4.127912 5.516243 1.798144 0.000000 2.908613 7.649832 2.105081 5.489889 3.422084 4.079591 2.612693 6.298169 1.104221 6.430787 3.809172 6.847494 4.505727 6.514529 3.764861 4.203354 4.181145 3.805832 2.756611 3.678694 5.824763 7.073170 1.803629 1.784231 0.000000 6.026875 4.256554 4.146937 2.126645 2.925590 2.703376 4.700790 3.391860 5.358493 1.104043 5.322048 4.489616 6.623067 5.617766 3.422576 2.278555 2.815278 3.761992 5.497381 4.093162 4.212509 3.754238 5.794213 5.391894 6.182872 0.000000 6.853303 4.136521 5.009078 2.161286 3.915155 2.932677 5.820606 2.900866 6.028032 1.116036 5.762084 5.028957 6.774330 6.046950 4.510565 3.643375 2.713639 3.757530 6.744276 5.391640 3.772680 2.719734 6.637856 5.760013 6.799610 1.796633 0.000000 7.653074 2.967526 5.455523 2.106257 4.068683 3.419905 6.245783 2.627548 6.420517 1.104623 6.921118 3.795989 8.123866 5.099006 4.239699 3.730506 3.755897 4.204301 6.967992 5.751993 3.694326 2.749026 6.750795 6.221164 7.359803 1.784828 1.802329 0.000000 2.435759 7.550078 2.597321 4.738473 3.350412 3.489088 2.763979 5.878273 3.490567 4.960700 1.105258 7.399993 2.198013 7.705640 4.414444 3.444316 2.720394 3.919784 3.817167 2.961980 5.883897 6.266970 4.510063 3.744420 3.431144 4.567006 4.872065 6.051878 0.000000 2.476824 8.711092 3.765431 5.889664 4.436136 4.857375 3.227790 7.180618 4.866922 5.729804 1.104281 8.525393 2.195133 9.021178 5.470929 4.103590 4.109715 5.507305 4.169682 2.984613 7.370932 7.532181 5.737323 5.358177 4.714454 5.065263 5.609813 6.749108 1.805007 0.000000 7.321078 2.434835 4.598090 2.630426 3.262815 3.329949 5.523827 2.843475 5.004919 3.428788 7.372493 1.105635 8.686338 2.202314 2.497530 3.504122 4.377596 3.573770 5.783753 5.413796 3.140363 3.861638 4.793398 4.875079 6.104145 3.642682 4.471911 3.334640 6.504104 7.530488 0.000000 9.077524 2.422144 6.359844 4.103427 5.052882 5.029101 7.243768 3.838626 6.645661 4.706292 9.161816 1.103394 10.474491 2.198407 4.224765 5.232922 6.057887 5.158552 7.398154 7.104603 4.140372 4.659601 6.292559 6.459529 7.746661 5.037781 5.705404 4.231007 8.289229 9.288739 1.793427 0.000000 3.023123 10.669372 5.223006 7.849502 6.304756 6.601078 4.728105 8.966623 5.759320 7.933914 2.197335 10.469772 1.104967 10.692771 7.288768 6.290805 5.795453 6.916294 5.422219 4.966899 8.918084 9.271672 6.691801 6.173188 5.133160 7.430915 7.702283 9.011159 3.120814 2.562910 9.543086 11.335532 0.000000 3.015038 9.726449 4.462975 7.006341 5.589156 5.656520 4.435888 7.942466 4.678470 7.367480 2.187602 9.567130 1.104178 9.608755 6.532968 5.869733 4.887759 5.726859 5.176487 4.952324 7.721683 8.251347 5.701039 4.858695 4.024176 7.071220 7.146336 8.470881 2.530562 3.111766 8.747040 10.522766 1.787775 0.000000 3.815491 9.722166 5.100125 6.916661 5.899187 5.786033 5.034176 7.917012 5.724401 6.935608 2.181128 9.815981 1.106597 10.109630 6.971626 5.918850 4.809020 6.102875 5.961804 5.183945 7.913542 8.048020 6.786214 5.859852 5.324803 6.610958 6.509436 8.018091 2.566206 2.537278 8.968000 10.730881 1.786806 1.791744 0.000000 9.498250 3.079176 6.682812 4.798053 5.672861 5.365235 7.842755 4.031618 6.434184 5.921361 9.643430 2.190802 10.742341 1.103828 4.835320 6.296739 6.415093 4.950004 7.959753 8.047684 3.663112 4.825191 6.030673 5.941397 7.467245 6.477442 6.730167 5.725259 8.681297 10.043371 3.119163 2.552568 11.678676 10.529634 11.026271 0.000000 7.843572 3.095965 5.042652 3.631364 4.167099 3.830146 6.294953 3.111172 4.726134 4.977685 7.972337 2.193647 9.017108 1.105482 3.436709 4.962237 4.871699 3.277247 6.490781 6.609518 2.490361 4.071746 4.446881 4.171129 5.750753 5.473087 5.733733 5.108350 7.006818 8.453157 2.556066 3.118270 9.957334 8.764508 9.329941 1.785357 0.000000 8.328705 3.856859 5.609643 4.676608 4.740411 4.920176 6.595272 4.438336 5.334380 5.817595 8.762106 2.187785 9.950768 1.107848 3.721904 5.361234 6.029381 4.605846 6.532365 6.841024 4.100101 5.459128 4.722796 5.102239 6.358781 6.085079 6.761500 5.793907 7.914074 9.160252 2.561672 2.559032 10.791521 9.761293 10.386969 1.792586 1.787016 0.000000 C10H24N2S2 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 0 212.2503999999999 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:38SSNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4;s3;s4;s1;s2;s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9789691 0.1806461 0.1642141 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= 9870 NPrTT= 46724 LenC2= 8712 LenP2D= 26673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 196 196 196 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1299.87180925625 -1299.93832404775 -0.066514791502 -1300.15916455197 -0.220840504222 -1300.17132621802 -0.012161666052 -1300.18351538757 -0.012189169543 -1300.18380971801 -0.000294330447 -1300.18383089355 -0.000021175534 -1300.18383373375 -0.000002840203 -1300.18408105374 -0.000247319985 -1300.18408118106 -0.000000127324 -1300.18408125015 -0.000000069094 -1300.18408137147 -0.000000121318 -1300.18408137554 -0.000000004065 -1300.18408137563 -0.000000000097 -1300.18408137563 0.000000000000 -1300.18408138 15 1.295293013125e+03 -5.363317542724e+03 1.617444900196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943034. 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= 20910 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= 9.04D-15 1.00D-09 XBig12= 2.21D+02 4.69D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 3.84D+01 9.26D-01. 114 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 9.04D-02 2.23D-02. 114 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 2.12D-05 4.48D-04. 51 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 6.11D-10 2.27D-06. 3 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 1.79D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 510 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.031 -11.695 163.146 5.950 -8.256 123.885 300.395 -10.990 268.334 13.625 -22.550 207.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2199.700S 2017-05-18T16:37:56.000+02:00 -88.05770 -88.05534 -14.00335 -14.00281 -9.94778 -9.94762 -9.93033 -9.92887 -9.91681 -9.91535 -9.91344 -9.91326 -9.88747 -9.88738 -7.65862 -7.65621 -5.68187 -5.67942 -5.67741 -5.67491 -5.66777 -5.66551 -0.85558 -0.84424 -0.71749 -0.71274 -0.68782 -0.65988 -0.65520 -0.62882 -0.60570 -0.58306 -0.54707 -0.53032 -0.50942 -0.50560 -0.45235 -0.44595 -0.43008 -0.42227 -0.40791 -0.39986 -0.39428 -0.38739 -0.38062 -0.37159 -0.36915 -0.34949 -0.34277 -0.34260 -0.33780 -0.33636 -0.33357 -0.32911 -0.31843 -0.31144 -0.30379 -0.29912 -0.29435 -0.26139 -0.25685 -0.18106 -0.17921 -0.17215 -0.16719 0.00778 0.01361 0.03187 0.03320 0.05551 0.06357 0.09153 0.09414 0.09588 0.10073 0.10315 0.11235 0.11768 0.12117 0.12450 0.13358 0.13912 0.14498 0.14700 0.15202 0.15876 0.16126 0.16734 0.17260 0.17544 0.17819 0.18237 0.18907 0.19413 0.19891 0.20253 0.20551 0.21999 0.22083 0.22511 0.22761 0.23727 0.24759 0.25355 0.27436 0.27889 0.28222 0.28466 0.29180 0.29338 0.30574 0.30627 0.31029 0.31645 0.32319 0.32850 0.34050 0.35247 0.37438 0.37591 0.38184 0.39133 0.39933 0.41288 0.42369 0.43875 0.45665 0.46603 0.47371 0.48333 0.49779 0.51707 0.55617 0.56391 0.62515 0.63142 0.63694 0.64751 0.66759 0.69916 0.69999 0.72040 0.78709 0.79374 0.84782 0.86837 0.87666 0.88209 0.89870 0.90766 0.91270 0.92337 0.94605 0.95606 0.97729 0.99223 1.01522 1.02773 1.03265 1.05461 1.06190 1.06976 1.07620 1.07883 1.08391 1.09726 1.10579 1.11390 1.11976 1.13083 1.15945 1.16224 1.19978 1.20771 1.25240 1.26624 1.27491 1.28318 1.32892 1.38382 1.43759 1.49059 5.17103 5.17785 5.17867 5.18016 5.24656 5.26619 7.40786 7.41910 22.47015 22.50325 22.52354 22.53181 22.57184 22.57628 22.58635 22.63340 22.63868 22.65218 31.49572 31.51093 191.64317 191.65404 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 S N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.131979 0.130797 -0.052423 -0.049105 -0.335704 -0.347141 -0.640797 -0.638469 -0.614528 -0.616269 -0.580978 -0.609502 -0.648391 -0.627622 0.201675 0.204712 0.206632 0.205466 0.244125 0.250726 0.248848 0.245181 0.200436 0.219512 0.250052 0.217476 0.206059 0.251047 0.265683 0.244243 0.262506 0.246794 0.224947 0.228526 0.213283 0.232888 0.216590 0.210744 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 S S N N C C C C C C C C C C 0.131979 0.130797 -0.052423 -0.049105 0.070683 0.064957 -0.145946 -0.144439 0.055472 0.058313 -0.071052 -0.100202 0.018365 0.032600 0.00000 9.25820348e-02 -8.16884444e-02 8.47695465e-02 2.02031475e+02 -1.16945359e+01 1.63145932e+02 5.94991091e+00 -8.25625459e+00 1.23885245e+02 -19.0232 -12.3421 -8.0181 -4.8365 0.0016 0.0017 0.0020 9.4851 17.8332 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 -11.5836 4.2353 17.3543 31.4429 36.8890 51.6111 62.3784 92.4323 107.6333 132.6494 150.2901 160.9178 172.3610 179.9140 189.5576 227.9556 235.6707 244.1111 273.9065 299.1302 310.6359 329.6537 359.3503 363.1330 393.4455 436.9389 509.8641 608.4814 619.2017 641.9807 659.8918 751.1892 773.6592 788.5358 809.6101 842.6210 903.6444 908.4337 981.1966 993.8376 1032.1801 1033.3535 1036.0504 1041.0973 1048.1472 1057.0872 1060.2303 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