Gaussian 09 GINC-KIMIK2026 CBGUSER 000054928 EM64L-G09RevD.01 19-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 230.24579999999986 0 1 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7096.inp" -scrdir="/scratch/" chk=000054928.chk nprocshared=4 mem=7GB #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 000054928 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 32 32 16 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 7 11 11 6 6 7 10 11 12 13 8 16 9 17 18 10 19 20 21 22 14 23 24 15 25 26 27 28 29 30 31 32 1.8181 1.7745 1.6898 1.2349 1.3096 1.4678 1.4679 1.409 1.4648 1.4662 1.525 1.0973 1.5215 1.0943 1.0984 1.5253 1.0947 1.0961 1.0958 1.0985 1.5148 1.0941 1.0962 1.5146 1.0931 1.0965 1.095 1.0942 1.0945 1.0949 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 7 11 11 12 3 1 1 1 4 4 8 7 7 7 9 9 17 8 8 8 10 10 19 4 4 4 9 9 21 1 1 2 5 5 5 14 14 23 5 5 5 15 15 25 12 12 12 27 27 28 13 13 13 30 30 31 1 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 7 10 10 12 13 13 4 4 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 5 5 14 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 98.5156 115.8054 115.0981 106.9452 122.3881 123.9844 113.6268 109.9195 115.0728 109.7557 110.9276 101.8001 108.8351 110.0557 103.8403 113.7918 112.0657 110.5403 108.5156 107.9603 105.3421 111.1079 110.2175 112.0935 110.0725 108.0126 105.569 110.9941 112.3024 111.0084 109.024 107.9516 117.3925 116.8836 125.7175 111.4919 110.2074 109.2864 109.5587 110.1638 105.9849 111.493 110.749 109.0723 109.9257 109.8556 105.5709 111.1586 111.8473 110.2694 107.4354 107.9619 108.0129 111.1578 111.8094 110.2764 107.4552 107.9524 108.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 4 4 4 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 8 16 2 5 3 3 1 8 16 1 8 16 9 21 22 9 21 22 1 2 1 2 14 23 24 14 23 24 15 25 26 15 25 26 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -174.1746 -60.1002 61.7336 -59.1305 120.0067 144.2764 -89.9928 -71.4316 169.9502 53.7556 158.7868 40.1685 -76.026 -156.684 82.9487 -37.997 -26.5009 -146.8683 92.1861 -179.0455 0.011 0.6489 179.7054 88.3852 -33.5065 -149.5908 -91.3382 146.7701 30.6857 88.4026 -34.3391 -150.1055 -91.879 145.3793 29.6129 -160.0983 79.6672 -43.1764 -37.7529 -157.9874 79.169 77.5482 -42.6863 -165.5299 22.1386 143.7381 -96.5662 144.5501 -93.8504 25.8453 -97.2369 24.3625 144.0583 1.8062 122.1642 -119.0427 -119.1509 1.207 120.0001 120.608 -119.034 -0.2409 60.4011 -59.6869 -179.9 -177.333 62.5791 -57.634 -61.115 178.7971 58.584 60.2837 -59.8032 179.9749 -176.5044 63.4088 -56.8131 -60.7523 179.1609 58.9389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 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= 8778 NPrTT= 42559 LenC2= 7933 LenP2D= 24913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.76D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00183 0.00265 0.00511 0.00571 0.00580 0.00647 0.00832 0.01023 0.01039 0.01832 0.02664 0.03082 0.03496 0.04317 0.04384 0.04768 0.05094 0.05167 0.05317 0.05464 0.05557 0.05640 0.05666 0.05788 0.05832 0.05898 0.06037 0.06118 0.06790 0.07037 0.07196 0.07481 0.08290 0.09261 0.09501 0.09566 0.10733 0.12773 0.12898 0.13472 0.15907 0.15952 0.15985 0.16016 0.16042 0.16065 0.19069 0.20752 0.21296 0.21830 0.22003 0.22663 0.24134 0.24755 0.25906 0.27649 0.28055 0.28733 0.29482 0.30876 0.31130 0.32222 0.33684 0.33808 0.33882 0.34043 0.34097 0.34119 0.34205 0.34230 0.34252 0.34282 0.34294 0.34313 0.34329 0.34341 0.34352 0.34379 0.34533 0.35032 0.35824 0.36241 0.36667 0.40214 0.44936 0.53064 0.55102 0.73476 0.87543 RFO step: Lambda=-2.59896038D-08. 1 2 3 0.00240801 0.00000372 0.00000000 0.00000190 0.00000041 0.00000041 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 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 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 3.60281 3.55318 3.23544 2.44321 2.59288 2.78057 2.81293 2.58344 2.81829 2.81838 2.92681 2.09677 2.93795 2.08185 2.08766 2.92421 2.08317 2.08719 2.09235 2.08360 2.91342 2.08423 2.08936 2.91563 2.08568 2.08911 2.08885 2.08440 2.08830 2.08767 2.08397 2.08859 1.76349 2.09858 2.19316 1.98660 2.09830 2.16925 2.01527 1.98117 1.96433 1.94652 1.79910 1.80960 1.95188 1.99805 1.82670 1.93418 1.92219 1.97912 1.92145 1.88031 1.81429 1.95884 1.92894 1.95810 1.91526 1.88809 1.78057 1.92248 1.90300 1.96761 2.00696 1.88048 2.13950 1.96637 2.17682 1.95832 1.88283 1.86865 1.92247 1.93594 1.89325 1.96264 1.91049 1.86431 1.92801 1.93213 1.86256 1.94745 1.92245 1.91793 1.89782 1.88666 1.89024 1.94115 1.92965 1.91982 1.89188 1.88644 1.89363 1.99309 -2.26470 -0.11278 0.29209 -2.88209 -3.10836 -0.07915 -1.10180 3.07541 0.91387 2.13956 0.03358 -2.12795 -2.70367 1.48625 -0.57384 0.33182 -1.76145 2.46165 -3.10895 -0.00076 0.06337 -3.11163 1.55849 -0.56220 -2.59678 -1.61122 2.55128 0.51670 1.55051 -0.59942 -2.60975 -1.56168 2.57158 0.56124 -2.50508 1.63853 -0.44033 -0.38710 -2.52668 1.67764 1.74399 -0.39558 -2.47445 0.59312 2.71309 -1.46075 2.70319 -1.46003 0.64931 -1.47213 0.64784 2.75718 -0.55365 1.50767 -2.61047 -2.67411 -0.61279 1.55225 1.50967 -2.71219 -0.54715 1.03249 -1.07708 3.12497 3.13031 1.02074 -1.06040 -1.05657 3.11704 1.03591 1.02465 -1.07810 3.11406 -3.11845 1.06199 -1.02904 -1.05918 3.12126 1.03023 0.00000 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00058 0.00020 -0.00003 0.00010 -0.00011 0.00036 0.00004 -0.00006 0.00001 0.00003 -0.00015 0.00000 -0.00010 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00013 -0.00009 -0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00018 0.00011 0.00015 -0.00016 -0.00006 -0.00021 -0.00013 0.00005 -0.00005 0.00008 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0.00003 -0.00010 0.00001 -0.00015 0.00006 0.00008 -0.00002 0.00003 -0.00007 0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00009 0.00012 -0.00010 0.00010 -0.00003 -0.00007 0.00008 0.00002 0.00003 -0.00003 -0.00006 0.00008 -0.00003 -0.00001 0.00001 0.00001 -0.00200 -0.00203 -0.00203 0.00183 0.00181 -0.00012 0.00061 0.00334 0.00321 0.00361 0.00271 0.00258 0.00298 -0.00262 -0.00264 -0.00265 -0.00192 -0.00194 -0.00195 0.00041 0.00039 0.00088 0.00087 -0.00034 -0.00038 -0.00034 -0.00078 -0.00082 -0.00078 -0.00042 -0.00055 -0.00062 0.00004 -0.00009 -0.00016 -0.00227 -0.00228 -0.00244 -0.00214 -0.00215 -0.00230 -0.00253 -0.00254 -0.00269 0.00114 0.00117 0.00116 0.00113 0.00116 0.00115 0.00126 0.00130 0.00128 0.00036 0.00030 0.00026 0.00024 0.00018 0.00013 0.00030 0.00025 0.00020 0.00000 0.00004 0.00007 0.00004 0.00009 0.00011 0.00007 0.00011 0.00014 0.00006 0.00006 0.00001 0.00011 0.00011 0.00007 0.00025 0.00025 0.00021 3.60214 3.55346 3.23543 2.44328 2.59270 2.78097 2.81309 2.58334 2.81833 2.81850 2.92661 2.09679 2.93778 2.08184 2.08768 2.92423 2.08316 2.08722 2.09235 2.08358 2.91340 2.08425 2.08934 2.91565 2.08567 2.08907 2.08884 2.08440 2.08830 2.08767 2.08396 2.08860 1.76330 2.09884 2.19303 1.98653 2.09824 2.16921 2.01535 1.98112 1.96447 1.94665 1.79931 1.80943 1.95174 1.99787 1.82650 1.93424 1.92221 1.97920 1.92140 1.88039 1.81430 1.95895 1.92888 1.95808 1.91526 1.88805 1.78063 1.92239 1.90310 1.96763 2.00686 1.88049 2.13935 1.96643 2.17690 1.95830 1.88286 1.86858 1.92249 1.93598 1.89324 1.96261 1.91047 1.86422 1.92814 1.93203 1.86267 1.94742 1.92238 1.91800 1.89784 1.88669 1.89022 1.94108 1.92973 1.91980 1.89187 1.88645 1.89364 1.99110 -2.26673 -0.11482 0.29392 -2.88027 -3.10848 -0.07854 -1.09846 3.07861 0.91748 2.14227 0.03616 -2.12497 -2.70628 1.48361 -0.57649 0.32990 -1.76339 2.45970 -3.10854 -0.00037 0.06425 -3.11076 1.55815 -0.56257 -2.59712 -1.61200 2.55046 0.51592 1.55009 -0.59997 -2.61037 -1.56164 2.57149 0.56109 -2.50735 1.63625 -0.44277 -0.38924 -2.52882 1.67534 1.74146 -0.39812 -2.47714 0.59426 2.71427 -1.45959 2.70432 -1.45886 0.65046 -1.47087 0.64914 2.75847 -0.55329 1.50797 -2.61022 -2.67387 -0.61261 1.55239 1.50998 -2.71195 -0.54695 1.03249 -1.07703 3.12505 3.13035 1.02083 -1.06028 -1.05651 3.11715 1.03605 1.02471 -1.07804 3.11407 -3.11833 1.06210 -1.02897 -1.05893 3.12151 1.03044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.009238 0.002408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198212e-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 1 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 7 11 11 6 6 7 10 11 12 13 8 16 9 17 18 10 19 20 21 22 14 23 24 15 25 26 27 28 29 30 31 32 1.9065 1.8803 1.7121 1.2929 1.3721 1.4714 1.4885 1.3671 1.4914 1.4914 1.5488 1.1096 1.5547 1.1017 1.1047 1.5474 1.1024 1.1045 1.1072 1.1026 1.5417 1.1029 1.1056 1.5429 1.1037 1.1055 1.1054 1.103 1.1051 1.1047 1.1028 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 7 11 11 12 3 1 1 1 4 4 8 7 7 7 9 9 17 8 8 8 10 10 19 4 4 4 9 9 21 1 1 2 5 5 5 14 14 23 5 5 5 15 15 25 12 12 12 27 27 28 13 13 13 30 30 31 1 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 7 10 10 12 13 13 4 4 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 5 5 14 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.0406 120.2395 125.6589 113.824 120.2237 124.2886 115.4663 113.5129 112.548 111.5272 103.0807 103.6822 111.8344 114.4798 104.6625 110.8201 110.1336 113.395 110.0908 107.7338 103.9512 112.2331 110.5199 112.1911 109.7363 108.1797 102.019 110.1501 109.0341 112.7356 114.9904 107.7438 122.584 112.6645 124.7227 112.2033 107.8781 107.0656 110.1493 110.9213 108.4754 112.451 109.4629 106.8171 110.467 110.7032 106.717 111.5808 110.1484 109.8891 108.7369 108.0976 108.3031 111.2196 110.5608 109.9978 108.3965 108.0851 108.497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 10 6 6 6 10 10 10 6 6 6 7 7 7 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 4 4 4 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 8 16 2 5 3 3 1 8 16 1 8 16 9 21 22 9 21 22 1 2 1 2 14 23 24 14 23 24 15 25 26 15 25 26 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 4 21 22 4 21 22 4 21 22 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 114.1959 -129.7578 -6.4618 16.7357 -165.1314 -178.0959 -4.5349 -63.1287 176.2078 52.3609 122.5877 1.9242 -121.9226 -154.9086 85.1558 -32.8784 19.0118 -100.9238 141.042 -178.1296 -0.0437 3.6308 -178.2833 89.2947 -32.2116 -148.7845 -92.3162 146.1775 29.6046 88.8376 -34.3444 -149.5279 -89.4777 147.3404 32.1569 -143.5303 93.8811 -25.2293 -22.1793 -144.7678 96.1218 99.9233 -22.6652 -141.7756 33.9835 155.4488 -83.6949 154.8812 -83.6535 37.2028 -84.3466 37.1187 157.975 -31.7218 86.3831 -149.5691 -153.2152 -35.1102 88.9375 86.4979 -155.3972 -31.3494 59.1575 -61.7119 179.0479 179.3535 58.484 -60.7562 -60.5371 178.5935 59.3533 58.7081 -61.7704 178.4222 -178.6738 60.8477 -58.9597 -60.6865 178.8351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.24579999999986 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960324 0.000000 3.989301 6.236349 0.000000 2.778816 4.683940 2.083751 0.000000 2.719419 2.760617 6.621143 5.065806 0.000000 3.279074 5.147978 1.234916 1.309588 5.862698 0.000000 1.818115 3.267226 3.346469 1.467816 3.776174 2.354372 0.000000 2.739653 3.729590 4.377869 2.322879 3.671618 3.550487 1.525042 0.000000 4.016492 4.943226 4.284771 2.383885 5.185522 3.561451 2.398124 1.521540 0.000000 4.012828 5.420380 2.941237 1.467851 5.887007 2.345283 2.359021 2.422735 1.525284 0.000000 1.774467 1.689848 5.633189 4.098182 1.409029 4.746630 2.722082 3.060986 4.527713 5.012943 0.000000 4.114160 3.183056 8.006324 6.344937 1.464845 7.172347 4.976370 4.677703 6.119696 7.016462 2.518395 0.000000 3.053127 4.127127 6.639069 5.272722 1.466183 6.119100 4.260005 4.041129 5.492890 6.127317 2.538619 2.452955 0.000000 4.846595 3.737954 8.435404 6.559283 2.462975 7.554210 5.219873 4.514007 5.765311 6.921490 3.317529 1.514787 3.267739 0.000000 3.604881 4.860775 7.090397 6.085813 2.463915 6.705808 5.185842 5.291954 6.739568 7.149452 3.338876 3.273189 1.514578 4.435129 0.000000 2.436139 2.849175 3.782098 2.097259 4.170830 2.596759 1.097291 2.162762 2.778494 2.721733 2.922566 5.191992 4.947284 5.402670 5.851644 0.000000 3.158713 3.230818 5.366351 3.297279 3.328931 4.430495 2.206708 1.094251 2.163520 3.316764 2.828575 4.044996 3.979217 3.669891 5.338601 2.456888 0.000000 2.817348 4.312349 4.601178 2.749328 3.487580 4.011449 2.188776 1.098379 2.140784 2.967327 3.241659 4.565489 3.459092 4.436557 4.727834 3.079766 1.773431 0.000000 4.716950 5.805407 4.858871 3.139930 5.640186 4.349540 3.297812 2.170998 1.094733 2.186550 5.214552 6.526304 5.733283 6.033678 7.029390 3.827626 2.742671 2.306120 0.000000 4.652567 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3.691108 1.548803 0.000000 4.083824 5.429662 4.154696 2.359995 6.589640 3.661303 2.456598 1.554696 0.000000 3.924068 5.566817 2.757388 1.488537 6.374256 2.545519 2.479963 2.443695 1.547426 0.000000 1.880259 1.712122 5.250445 3.914300 1.367096 3.989015 2.922876 4.113301 5.353844 5.263064 0.000000 4.149622 3.095325 7.124451 6.233101 1.491374 5.976994 5.385639 6.577609 7.827105 7.650752 2.479066 0.000000 2.976084 4.134453 6.342834 5.425714 1.491421 5.305862 4.760681 5.821844 7.045940 6.678989 2.527960 2.522165 0.000000 4.910429 3.681531 8.403375 7.232670 2.517707 7.190153 6.160798 7.113088 8.500846 8.566864 3.319755 1.541716 3.373211 0.000000 3.585340 4.895914 5.789852 5.421253 2.522376 4.977605 5.164891 6.386264 7.367876 6.679667 3.372072 3.349632 1.542886 4.544019 0.000000 2.413191 2.375984 3.956638 2.147236 3.983495 2.757884 1.109563 2.248136 3.094439 3.251960 2.636097 4.974242 4.898268 5.716793 5.380525 0.000000 3.379697 4.168559 5.468978 3.278125 5.522486 4.508003 2.196677 1.101665 2.234034 3.409041 4.263274 6.628020 6.187177 6.961151 6.947482 2.433457 0.000000 2.793365 4.904053 5.065061 2.936201 5.395832 4.224959 2.190238 1.104740 2.194882 2.889333 4.346900 6.743143 5.629179 7.211503 6.238934 3.073733 1.782003 0.000000 4.825901 6.409976 4.963178 3.314321 7.436566 4.610725 3.414018 2.220192 1.102368 2.213214 6.246494 8.724808 7.774850 9.325568 8.124007 4.125669 2.764037 2.440878 0.000000 4.729268 5.438491 4.411160 2.826677 7.011587 3.953826 2.902024 2.200186 1.104494 2.183746 5.698537 8.119188 7.655232 8.773503 7.995294 3.169606 2.467237 3.086242 1.787421 0.000000 4.088359 6.250364 3.080141 2.139436 6.639204 3.042296 3.081449 2.940802 2.223692 1.107221 5.668282 8.008879 6.698817 8.935781 6.612490 4.034112 3.999683 2.977114 2.469729 3.093340 0.000000 4.851589 6.154696 2.490942 2.121789 7.129720 2.718348 3.323530 3.402718 2.247633 1.102596 6.015501 8.326787 7.491610 9.325542 7.352402 3.880541 4.251013 3.958576 2.811708 2.449283 1.784874 0.000000 4.424607 2.632584 6.850539 6.083298 2.109640 5.722629 5.305012 6.579816 7.719316 7.535089 2.596148 1.102930 3.371998 2.182844 3.957782 4.706393 6.589616 6.921033 8.690667 7.872360 8.023294 8.101218 0.000000 4.776663 4.085116 7.453474 6.818766 2.101057 6.407707 6.132028 7.389097 8.585258 8.252843 3.304265 1.105641 2.548114 2.194696 3.005218 5.811436 7.545333 7.493530 9.478073 8.932590 8.525428 8.897164 1.792142 0.000000 2.492313 4.395420 6.276172 5.119217 2.130590 5.244052 4.393958 5.231651 6.492845 6.214962 2.707610 3.392242 1.103695 4.002927 2.188498 4.734493 5.633125 4.866720 7.109184 7.207254 6.128212 7.122748 4.211573 3.594907 0.000000 3.960517 4.794512 7.436982 6.509795 2.097744 6.401078 5.766001 6.749221 8.043896 7.749969 3.334638 2.556392 1.105509 3.039952 2.192864 5.846372 7.021886 6.505777 8.742595 8.647950 7.754704 8.582717 3.594887 2.362307 1.772634 0.000000 5.045260 4.454105 8.850626 7.610490 2.795946 7.648654 6.519582 7.361850 8.809433 8.882871 3.755965 2.202808 3.180605 1.105371 4.476941 6.240257 7.247982 7.294117 9.550342 9.196075 9.132472 9.719238 3.110897 2.562995 3.676601 2.565641 0.000000 4.712958 3.165126 8.326890 6.947803 2.792858 7.064697 5.744623 6.554491 7.967854 8.212567 3.143968 2.182898 3.866946 1.103015 5.147931 5.220113 6.257704 6.714313 8.773011 8.168374 8.659235 8.984478 2.514100 3.105327 4.285253 3.731962 1.794933 0.000000 5.954629 4.386710 9.203051 8.152468 3.465884 8.016308 7.118553 8.109727 9.466339 9.520426 4.272692 2.181124 4.291474 1.105080 5.298521 6.584329 7.917312 8.265460 10.322904 9.671700 9.933059 10.227370 2.525785 2.529793 5.020782 3.849788 1.789399 1.789813 0.000000 4.391689 5.063988 6.179303 6.039746 2.792419 5.409163 5.822939 7.156392 8.106047 7.380979 3.773743 3.135794 2.198824 4.447587 1.104746 5.868456 7.665948 7.126612 8.935523 8.635599 7.407559 7.959237 3.619564 2.511383 3.111539 2.555919 4.513934 5.188690 5.006572 0.000000 3.106697 4.671321 4.705790 4.484712 2.805071 3.956310 4.444061 5.722088 6.545847 5.726704 3.214007 3.843598 2.189008 5.147931 1.102787 4.739356 6.392955 5.644322 7.321088 7.169343 5.661560 6.338397 4.228453 3.697470 2.541560 3.107691 5.220235 5.589581 5.951446 1.790412 0.000000 4.257664 5.933034 6.380860 6.088397 3.470289 5.692866 5.909640 7.007842 7.957943 7.218421 4.338025 4.270883 2.183663 5.307830 1.105236 6.264435 7.630847 6.713230 8.617151 8.681937 6.990751 7.913828 4.980292 3.812976 2.522225 2.527159 5.047542 5.965017 6.046229 1.788877 1.791941 0.000000 0.7829933 0.2631779 0.2391157 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 42559 LenC2= 7812 LenP2D= 24229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1387.37091932168 -1387.47082198177 -0.099902660086 -1387.49000241603 -0.019180434262 -1387.11267182714 0.377330588887 -1387.63115271915 -0.518480892008 -1387.66599999351 -0.034847274359 -1387.67207490365 -0.006074910141 -1387.67227855435 -0.000203650700 -1387.67248128637 -0.000202732022 -1387.67251760901 -0.000036322632 -1387.67266158442 -0.000143975418 -1387.67266093563 0.000000648794 -1387.67266159573 -0.000000660103 -1387.67266207042 -0.000000474683 -1387.67266213101 -0.000000060591 -1387.67266213980 -0.000000008789 -1387.67266214032 -0.000000000522 -1387.67266214039 -0.000000000073 -1387.67266214041 -0.000000000018 -1387.67266214 19 1.384000378840e+03 -5.896339953269e+03 1.811889891740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56582335e+00 1.39457059e+00 1.92497148e+00 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 16 16 8 7 7 7 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 -0.010195064 -0.052928048 0.013462311 0.009811275 0.012892475 -0.011802948 -0.061828768 -0.038704493 0.018840216 0.071458419 0.055300769 0.050011927 -0.024523152 -0.000718828 -0.015800397 -0.003417669 -0.046062067 -0.080000297 -0.009407278 0.033797115 -0.005375704 0.005500899 0.009439487 0.008797882 -0.000075589 0.014544825 0.003721424 -0.019815315 0.009683984 0.028486461 0.037240978 0.013632648 0.012058625 0.004517735 0.000583641 -0.013432703 -0.006327686 -0.001468839 0.007905228 -0.000291836 0.009597486 0.005459526 0.004087429 -0.009666265 0.000360631 0.007213464 -0.000671304 -0.011187943 0.005815997 -0.001631351 -0.005008944 0.002684005 -0.007065960 -0.000613561 -0.001104594 0.002104631 0.004022271 -0.001632030 0.004951118 -0.001196544 -0.004672828 -0.002437344 0.001787116 -0.004717492 -0.003314420 -0.008665933 -0.003266278 -0.000228603 -0.008030737 0.002563871 -0.005332280 0.004032292 -0.008289356 0.000033284 -0.000806236 0.004985401 0.005105419 0.001301689 -0.000071410 0.000136876 0.007623443 -0.004236784 0.001802146 -0.004924932 0.005733835 0.003670255 -0.000943911 0.006662609 -0.000464087 -0.002416478 -0.004876481 -0.002328321 -0.003422075 0.000473695 -0.004253948 0.005758302 0.080000297 0.019224396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1387.76188489762 -1387.76192178563 -0.000036888008 -1387.76190858728 0.000013198347 -1387.76192268396 -0.000014096681 -1387.76207689479 -0.000154210832 -1387.76207699893 -0.000000104140 -1387.76207703686 -0.000000037930 -1387.76207721338 -0.000000176518 -1387.76207723729 -0.000000023906 -1387.76207723881 -0.000000001523 -1387.76207723908 -0.000000000274 -1387.76207723914 -0.000000000054 -1387.76207723915 -0.000000000012 -1387.76207724 13 1.382801283511e+03 -5.828014906682e+03 1.778790133854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22730 0.97841 1.00737 1.08302 0.84659 1.78969 1.80771 1.79711 0.21213 0.20950 0.21150 0.58785 0.81705 0.67703 0.37571 0.85288 0.60885 0.74104 1.22737 0.97752 1.00912 1.06362 0.88554 1.80661 1.79580 1.79358 0.21027 0.21242 0.21272 0.79450 0.65036 0.62362 0.88236 0.61766 0.49589 1.13272 0.85895 0.98712 0.93169 1.10143 1.06517 1.13019 0.31416 0.34666 0.41615 1.15944 0.83078 0.85015 0.67782 0.95849 0.99652 1.05543 0.12299 0.16107 0.26318 1.15925 0.83106 0.82789 0.67266 0.97897 1.05793 1.02115 0.06455 0.21933 0.16165 1.16047 0.82964 0.95902 0.86050 1.06859 0.80734 0.81403 0.15608 0.08806 0.19276 1.17445 0.81403 0.72566 0.74955 0.81651 0.81532 0.92606 0.00854 0.10365 0.18720 1.17429 0.81424 0.72552 0.62520 0.84313 0.91037 0.91094 0.04547 0.20994 0.17466 1.17428 0.81428 0.72547 0.62721 0.87369 0.85736 0.93210 0.11752 0.08567 0.23751 1.17432 0.81430 0.73618 0.61927 0.80171 0.89381 0.93839 0.08535 0.10224 0.21409 1.17465 0.81416 0.77427 0.61489 0.82324 0.81376 0.85049 0.16947 0.20533 0.17707 1.17435 0.81424 0.73751 0.62965 0.79841 0.92802 0.90028 0.07378 0.13942 0.16743 1.17433 0.81426 0.73558 0.63768 0.95823 0.84019 0.83104 0.18971 0.06724 0.12777 1.17424 0.81441 0.72691 0.67370 0.89887 0.89557 0.91474 0.17660 0.16865 0.19813 1.17424 0.81440 0.72648 0.67692 0.93568 0.85304 0.92187 0.22386 0.11014 0.19795 0.49440 0.17944 0.51197 0.23480 0.51216 0.24455 0.51284 0.25226 0.51336 0.24786 0.51048 0.24463 0.50769 0.22065 0.50728 0.23056 0.51612 0.26771 0.51328 0.24178 0.51504 0.25856 0.51036 0.28256 0.50710 0.24121 0.50835 0.26938 0.50981 0.27535 0.50642 0.23574 0.50823 0.27388 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 S S O N N N 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 0.169231 0.000022 -0.284255 -0.075875 0.005563 0.063493 -0.320969 -0.433774 -0.445104 -0.379670 -0.417335 -0.363096 -0.376039 -0.641821 -0.634561 0.326159 0.253226 0.243299 0.234899 0.238782 0.244893 0.271659 0.262163 0.216168 0.244941 0.226396 0.207082 0.251691 0.222273 0.214841 0.257832 0.217885 0.00000 7.85609328e-01 5.62003806e-01 1.67523364e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9968 1.4285 4.2580 4.9151 -84.2680 -109.7191 -108.2546 -18.2195 -3.9049 -2.5691 16.4792 -8.9719 -7.5073 -18.2195 -3.9049 -2.5691 -65.5782 -107.0846 -30.7059 -33.1949 -15.4984 11.0890 -34.0868 -38.1797 1.3347 6.3700 -4275.3319 -1313.7724 -713.1343 -37.9254 -45.4153 15.2639 19.5182 26.4309 22.0235 -1015.6872 -871.5669 -344.5701 -19.7499 -5.5413 -6.4369 0 -1387.7620772 6.475E-9 1.669E-5 12.2518995,-6.6703874,-5.5815121,-13.5457644,-2.9032127,-1.910097 C01 [X(C9H17N3O1S2)] 0.7856093 0.5620038 1.6752336 @ -0.000015978 -0.000002069 0.000016665 -0.000010349 0.000003681 -0.000005522 0.000038314 0.000024021 0.000005349 0.000056548 -0.000029890 -0.000032671 0.000001705 0.000025171 -0.000009930 -0.000047977 -0.000038575 -0.000004418 -0.000008627 0.000050218 0.000012083 -0.000006893 -0.000035573 -0.000010306 0.000030520 -0.000002334 0.000014453 -0.000063877 -0.000010057 0.000006599 0.000026250 0.000000560 0.000009225 0.000005278 0.000023117 -0.000004063 -0.000014652 -0.000027931 0.000032290 0.000003685 0.000003797 0.000003629 0.000000643 0.000003139 -0.000005596 0.000000391 -0.000005197 -0.000002121 -0.000002627 0.000001844 0.000002342 -0.000005395 -0.000005610 -0.000002890 -0.000007112 -0.000005932 -0.000005949 -0.000003990 -0.000003569 -0.000005626 0.000007246 -0.000005269 -0.000000904 0.000008470 0.000003047 -0.000001003 0.000001699 -0.000001123 -0.000006148 0.000000332 0.000008242 0.000007223 0.000000913 0.000009768 -0.000002180 -0.000003003 -0.000001290 -0.000012576 -0.000004616 0.000001257 0.000000902 -0.000003186 0.000003352 0.000000695 -0.000000890 0.000012237 0.000001539 0.000007743 0.000004652 -0.000001286 0.000006950 -0.000004466 -0.000001544 0.000002486 0.000000779 0.000001742 230.24579999999986 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000054928 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H17N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.24579999999986 0 1 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8232.inp" -scrdir="/scratch/" chk=000054928-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 000054928 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 32 32 16 14 14 14 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 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000059 0.101517 0.030206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.6614126044 200 452 200 66 66 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 32 32 32 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 0 230.24579999999986 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.151839 0.000000 4.482833 5.599559 0.000000 2.819806 4.269096 2.229278 0.000000 2.717597 2.732542 6.068176 5.009702 0.000000 3.315272 4.348563 1.292891 1.372094 4.895043 0.000000 1.906522 3.231849 3.597940 1.471416 4.164249 2.466015 0.000000 2.863678 4.326134 4.578968 2.375279 5.332122 3.691108 1.548802 0.000000 4.083824 5.429662 4.154696 2.359996 6.589641 3.661303 2.456599 1.554696 0.000000 3.924067 5.566817 2.757388 1.488537 6.374256 2.545519 2.479963 2.443695 1.547426 0.000000 1.880260 1.712122 5.250444 3.914300 1.367096 3.989015 2.922875 4.113301 5.353844 5.263063 0.000000 4.149623 3.095324 7.124451 6.233101 1.491373 5.976994 5.385638 6.577609 7.827105 7.650751 2.479066 0.000000 2.976085 4.134454 6.342834 5.425714 1.491421 5.305862 4.760681 5.821844 7.045940 6.678989 2.527960 2.522165 0.000000 4.910430 3.681530 8.403374 7.232670 2.517707 7.190153 6.160798 7.113088 8.500847 8.566864 3.319755 1.541716 3.373211 0.000000 3.585340 4.895914 5.789851 5.421253 2.522376 4.977605 5.164891 6.386264 7.367876 6.679666 3.372073 3.349633 1.542886 4.544020 0.000000 2.413191 2.375984 3.956637 2.147237 3.983494 2.757885 1.109564 2.248137 3.094440 3.251960 2.636096 4.974241 4.898268 5.716793 5.380525 0.000000 3.379697 4.168560 5.468978 3.278125 5.522486 4.508003 2.196677 1.101666 2.234034 3.409041 4.263275 6.628020 6.187178 6.961152 6.947483 2.433457 0.000000 2.793364 4.904053 5.065060 2.936201 5.395832 4.224958 2.190237 1.104740 2.194882 2.889333 4.346900 6.743143 5.629179 7.211503 6.238934 3.073733 1.782003 0.000000 4.825900 6.409975 4.963178 3.314320 7.436566 4.610725 3.414018 2.220192 1.102367 2.213214 6.246494 8.724807 7.774850 9.325568 8.124006 4.125669 2.764037 2.440878 0.000000 4.729268 5.438491 4.411160 2.826678 7.011588 3.953827 2.902025 2.200187 1.104494 2.183746 5.698538 8.119188 7.655233 8.773503 7.995295 3.169607 2.467237 3.086242 1.787421 0.000000 4.088359 6.250364 3.080141 2.139436 6.639204 3.042296 3.081449 2.940802 2.223693 1.107222 5.668282 8.008879 6.698817 8.935781 6.612490 4.034113 3.999683 2.977114 2.469729 3.093340 0.000000 4.851589 6.154696 2.490943 2.121789 7.129721 2.718348 3.323531 3.402717 2.247633 1.102596 6.015502 8.326787 7.491610 9.325542 7.352401 3.880541 4.251013 3.958576 2.811708 2.449283 1.784874 0.000000 4.424607 2.632584 6.850538 6.083298 2.109640 5.722629 5.305012 6.579816 7.719317 7.535089 2.596148 1.102930 3.371998 2.182844 3.957782 4.706392 6.589616 6.921033 8.690667 7.872360 8.023294 8.101218 0.000000 4.776664 4.085117 7.453474 6.818767 2.101058 6.407707 6.132029 7.389097 8.585259 8.252843 3.304265 1.105642 2.548114 2.194697 3.005219 5.811436 7.545334 7.493530 9.478074 8.932591 8.525429 8.897165 1.792143 0.000000 2.492314 4.395420 6.276172 5.119217 2.130590 5.244052 4.393958 5.231652 6.492846 6.214962 2.707610 3.392242 1.103695 4.002928 2.188498 4.734493 5.633126 4.866720 7.109184 7.207255 6.128212 7.122748 4.211573 3.594907 0.000000 3.960518 4.794512 7.436982 6.509794 2.097744 6.401078 5.766001 6.749221 8.043896 7.749969 3.334638 2.556392 1.105509 3.039953 2.192864 5.846372 7.021886 6.505777 8.742595 8.647951 7.754704 8.582717 3.594887 2.362307 1.772633 0.000000 5.045260 4.454105 8.850626 7.610490 2.795946 7.648655 6.519582 7.361851 8.809434 8.882871 3.755965 2.202809 3.180605 1.105371 4.476942 6.240257 7.247983 7.294117 9.550342 9.196075 9.132473 9.719238 3.110897 2.562995 3.676601 2.565641 0.000000 4.712958 3.165126 8.326889 6.947802 2.792858 7.064697 5.744622 6.554491 7.967854 8.212567 3.143968 2.182897 3.866945 1.103015 5.147931 5.220112 6.257705 6.714313 8.773010 8.168374 8.659235 8.984478 2.514101 3.105328 4.285252 3.731961 1.794933 0.000000 5.954630 4.386711 9.203051 8.152468 3.465884 8.016308 7.118553 8.109727 9.466340 9.520426 4.272693 2.181124 4.291474 1.105080 5.298522 6.584329 7.917313 8.265460 10.322904 9.671700 9.933059 10.227370 2.525786 2.529793 5.020782 3.849788 1.789398 1.789813 0.000000 4.391690 5.063988 6.179302 6.039746 2.792419 5.409163 5.822939 7.156392 8.106047 7.380979 3.773743 3.135795 2.198824 4.447587 1.104747 5.868456 7.665949 7.126612 8.935522 8.635600 7.407559 7.959236 3.619564 2.511383 3.111539 2.555919 4.513935 5.188690 5.006572 0.000000 3.106697 4.671321 4.705790 4.484711 2.805071 3.956309 4.444061 5.722088 6.545847 5.726704 3.214007 3.843598 2.189008 5.147931 1.102787 4.739356 6.392955 5.644322 7.321087 7.169344 5.661560 6.338397 4.228452 3.697470 2.541559 3.107691 5.220235 5.589581 5.951446 1.790412 0.000000 4.257664 5.933034 6.380860 6.088396 3.470288 5.692866 5.909640 7.007842 7.957943 7.218420 4.338025 4.270883 2.183662 5.307830 1.105236 6.264435 7.630847 6.713230 8.617150 8.681937 6.990751 7.913828 4.980292 3.812976 2.522224 2.527159 5.047542 5.965017 6.046229 1.788877 1.791941 0.000000 C9H17N3OS2 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 0 230.24579999999986 AuxInfo=1/0/N:14,15,12,13,9,8,10,7,11,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:9.3,10.2,13.1,14.1/rA:32SS1O1NNN2CCCCC3CCCCHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s1s4;s7;s8;s4s9;s1s2s5;s5;s5;s12;s13;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7829933 0.2631779 0.2391157 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= 8778 NPrTT= 42559 LenC2= 7812 LenP2D= 24229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1387.44654864712 -1386.73854074209 0.708007905036 -1387.29890301517 -0.560362273086 -1387.67234085088 -0.373437835705 -1387.73331400820 -0.060973157324 -1387.74435475252 -0.011040744314 -1387.76037947424 -0.016024721723 -1387.76150585148 -0.001126377246 -1387.76187916100 -0.000373309517 -1387.76194496841 -0.000065807411 -1387.76195173381 -0.000006765400 -1387.76205785427 -0.000106120455 -1387.76205789733 -0.000000043063 -1387.76205796926 -0.000000071928 -1387.76205811716 -0.000000147899 -1387.76205818440 -0.000000067239 -1387.76205818710 -0.000000002702 -1387.76205818751 -0.000000000413 -1387.76205818758 -0.000000000065 -1387.76205818757 0.000000000011 -1387.76205819 20 1.382801309814e+03 -5.828015048005e+03 1.778790267400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.93D-15 1.01D-09 XBig12= 3.07D+02 9.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.93D-15 1.01D-09 XBig12= 2.53D+02 3.40D+00. 96 vectors produced by pass 2 Test12= 8.93D-15 1.01D-09 XBig12= 1.05D+00 9.91D-02. 96 vectors produced by pass 3 Test12= 8.93D-15 1.01D-09 XBig12= 3.79D-04 2.17D-03. 56 vectors produced by pass 4 Test12= 8.93D-15 1.01D-09 XBig12= 3.33D-08 2.64D-05. 5 vectors produced by pass 5 Test12= 8.93D-15 1.01D-09 XBig12= 1.88D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.01D-09 XBig12= 5.33D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.211 1.441 151.067 2.470 -6.697 132.306 322.744 1.791 306.016 -6.415 -34.170 288.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1749.600S 2017-05-19T13:55:20.000+02:00 -88.09970 -88.04094 -18.76561 -14.10045 -14.06520 -14.05883 -10.00106 -9.97630 -9.95305 -9.94629 -9.94381 -9.92109 -9.92025 -9.89856 -9.89641 -7.70090 -7.64301 -5.72382 -5.71925 -5.71065 -5.66660 -5.65851 -5.65472 -1.02967 -0.89877 -0.88677 -0.75331 -0.74058 -0.71623 -0.70122 -0.66050 -0.64378 -0.62780 -0.58745 -0.58556 -0.55520 -0.51260 -0.48643 -0.47374 -0.45598 -0.44743 -0.43143 -0.41380 -0.40688 -0.39951 -0.39298 -0.38830 -0.38287 -0.36956 -0.35727 -0.34831 -0.34533 -0.34318 -0.33400 -0.33176 -0.32086 -0.31738 -0.31163 -0.30528 -0.30243 -0.28839 -0.22777 -0.21525 -0.19582 -0.18621 -0.17478 -0.08785 -0.05791 -0.01616 0.00254 0.06716 0.07323 0.07904 0.08327 0.08418 0.08515 0.09473 0.10401 0.10931 0.11656 0.12461 0.13453 0.14103 0.14133 0.14897 0.15109 0.16184 0.16384 0.17194 0.17403 0.17616 0.18592 0.19327 0.19887 0.20140 0.20349 0.20835 0.22546 0.22932 0.23812 0.24574 0.24975 0.25511 0.26423 0.27246 0.28437 0.28700 0.28889 0.32413 0.33125 0.34073 0.34596 0.36039 0.36724 0.37878 0.38263 0.38495 0.39364 0.40219 0.41547 0.41992 0.42671 0.43150 0.45531 0.46538 0.47113 0.49312 0.50901 0.52029 0.55542 0.56113 0.58083 0.60387 0.61473 0.62678 0.68018 0.69057 0.69312 0.70380 0.71198 0.73427 0.76291 0.77355 0.81221 0.82817 0.84537 0.86949 0.87646 0.90247 0.91644 0.92612 0.94496 0.95132 0.96717 0.99542 1.02507 1.04883 1.05829 1.07761 1.08525 1.08924 1.09529 1.10049 1.10994 1.13299 1.14038 1.15084 1.15762 1.17690 1.20420 1.22773 1.24360 1.38818 1.40438 1.43213 1.44975 1.60068 5.14533 5.15084 5.16301 5.19576 5.23539 5.32564 7.38501 7.47761 22.39633 22.45462 22.49206 22.52165 22.55127 22.59715 22.60822 22.63233 22.64749 31.30596 31.45857 31.47969 41.48645 191.62272 191.72981 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 S S O N N N 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 0.169201 0.000192 -0.284273 -0.075737 0.005593 0.063521 -0.321115 -0.433908 -0.445061 -0.379632 -0.417483 -0.363107 -0.376030 -0.641905 -0.634548 0.326219 0.253255 0.243353 0.234887 0.238770 0.244849 0.271628 0.262171 0.216169 0.244960 0.226366 0.207110 0.251726 0.222293 0.214826 0.257831 0.217876 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 S S O N N N C C C C C C C C C 0.169201 0.000192 -0.284273 -0.075737 0.005593 0.063521 0.005104 0.062700 0.028597 0.136845 -0.417483 0.115233 0.095296 0.039224 0.055985 0.00000 7.26008808e-01 -3.59006492e-01 -1.75612665e+00 2.12210774e+02 1.44054800e+00 1.51066675e+02 2.47021021e+00 -6.69745864e+00 1.32306335e+02 -13.0479 -9.3278 0.0016 0.0022 0.0029 3.1012 3.8548 19.8546 49.3310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.4231 19.6721 49.1534 60.9545 71.2520 83.2979 99.0518 129.2704 147.5995 188.1610 205.0166 210.2592 222.5981 229.4158 279.6860 293.2999 333.0264 343.4695 364.7442 396.9909 427.8722 467.4475 494.4937 537.6801 564.3636 581.3507 651.2715 736.6227 762.5120 776.8890 804.8983 812.7497 854.7452 883.3090 905.2048 918.3354 957.1916 978.3890 1007.9566 1039.9147 1066.4990 1077.3247 1085.6288 1094.4354 1098.6463 1148.0651 1166.1862 1185.2421 1191.6565 1199.3137 1223.1616 1262.5798 1273.3469 1278.8863 1291.2910 1297.2961 1308.2909 1326.7703 1335.1782 1341.6042 1352.5423 1383.8826 1389.4269 1427.2379 1462.8298 1467.3377 1468.3790 1469.1747 1473.1332 1480.7735 1483.6907 1484.4653 1504.8623 2942.2264 2987.6466 2990.1666 2996.7787 3007.0158 3010.9656 3019.6999 3020.5522 3061.4393 3070.2483 3076.9671 3087.0893 3087.6123 3088.0288 3100.9935 3102.9664 3104.4392 5.4969 5.2717 3.2188 5.5102 2.9673 2.8867 4.7337 3.3680 6.0222 2.0059 1.9586 1.0323 4.2525 1.7949 5.1313 3.7710 3.4799 5.6911 4.8846 6.0005 3.6701 4.3243 5.5476 3.4600 2.5225 4.4533 3.4852 6.0732 1.7555 1.1358 2.2356 2.3318 2.0226 1.5324 2.9575 2.5473 2.6074 1.9852 2.8337 2.2426 2.2476 1.8790 2.1985 1.8736 1.9477 1.8959 3.3794 1.5653 2.4463 2.1859 1.3788 1.3255 1.2967 1.5595 1.2410 1.4009 1.2240 1.7173 1.2735 2.6176 1.2747 1.2109 1.2026 1.9649 1.0890 1.0494 1.0602 1.0829 1.0816 1.0574 1.0744 1.0884 1.2972 1.0880 1.0356 1.0356 1.0655 1.0616 1.0613 1.0623 1.0646 1.1019 1.1007 1.0971 1.0999 1.0997 1.1010 1.1048 1.1018 1.1018 0.0003 0.0012 0.0046 0.0121 0.0089 0.0118 0.0274 0.0332 0.0773 0.0418 0.0485 0.0269 0.1241 0.0557 0.2365 0.1911 0.2274 0.3956 0.3829 0.5572 0.3959 0.5567 0.7992 0.5893 0.4734 0.8868 0.8710 1.9416 0.6014 0.4039 0.8533 0.9075 0.8706 0.7044 1.4278 1.2657 1.4075 1.1196 1.6962 1.4289 1.5062 1.2849 1.5266 1.3223 1.3851 1.4723 2.7078 1.2956 2.0467 1.8524 1.2154 1.2450 1.2388 1.5028 1.2191 1.3891 1.2344 1.7811 1.3376 2.7758 1.3739 1.3663 1.3678 2.3582 1.3730 1.3313 1.3468 1.3772 1.3829 1.3660 1.3935 1.4131 1.7308 5.5492 5.4465 5.4557 5.6380 5.6557 5.6690 5.7073 5.7226 6.0848 6.1131 6.1200 6.1760 6.1770 6.1859 6.2594 6.2505 6.2562 2.1992 2.7891 2.5871 1.2510 1.3235 0.1493 1.5604 0.3757 0.3768 1.2906 1.6469 0.1343 10.0967 1.1074 3.1524 3.0827 3.2332 4.2547 10.0149 12.1943 14.2358 5.4405 6.9177 9.7382 2.7190 2.1617 13.8811 99.5561 7.0235 2.5142 60.4953 3.6504 2.5007 8.4741 55.4013 12.3363 41.6111 4.4574 19.0679 41.2554 18.8890 20.6832 93.5580 13.0169 20.7746 27.6845 19.9087 8.4387 68.4848 69.9959 6.9528 65.6916 27.8561 53.5413 21.8882 8.3240 1.9785 13.2461 11.1880 54.1802 19.4815 14.3838 26.2772 135.2185 15.7912 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