Gaussian 09 GINC-KIMIK2024 CBGUSER 000229206 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2980999999998 0 1 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25373.inp" -scrdir="/scratch/" chk=000229206.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229206 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 20 20 21 22 22 22 3 4 6 9 16 21 19 8 27 12 19 28 15 10 11 13 23 14 24 13 14 25 26 16 17 18 29 30 31 20 32 22 21 33 34 35 36 37 1.4526 1.4388 1.7506 1.7086 1.7465 1.7358 1.21 1.3563 1.0286 1.4223 1.4253 1.0238 1.3113 1.402 1.4025 1.3927 1.0982 1.3896 1.0983 1.4068 1.4173 1.0968 1.0866 1.4572 1.4991 1.3668 1.0993 1.0994 1.0995 1.4427 1.0803 1.5012 1.3626 1.0815 1.076 1.0986 1.1049 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 16 1 1 8 12 12 19 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 8 8 16 2 2 15 15 15 15 29 29 30 16 16 20 5 5 7 18 18 21 2 2 20 19 19 19 35 35 36 1 1 1 1 1 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 6 9 6 9 9 21 8 27 27 19 28 28 15 10 11 11 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 16 17 17 15 18 18 29 30 31 30 31 31 20 32 32 7 22 22 21 33 33 20 34 34 35 36 37 36 37 37 119.2334 100.6194 110.1591 108.9691 111.2445 105.2109 92.8324 113.7395 122.318 122.0988 126.3399 115.7217 117.9382 122.9754 120.6745 119.6414 119.6835 120.6291 120.0718 119.299 120.6553 119.7515 119.5925 122.6774 117.1043 120.2183 119.4755 119.9763 120.5478 119.337 119.7423 120.9207 115.3344 126.5824 118.0832 119.2503 110.1823 130.566 111.8185 112.1383 111.1518 106.183 108.0835 107.1889 113.0252 125.1341 121.8388 122.2342 124.4468 113.319 113.5853 121.4716 124.943 110.3743 121.2858 128.3398 112.7649 109.7055 112.7218 106.6157 108.0782 106.5946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 6 6 21 21 16 16 1 27 19 19 28 28 12 12 28 28 6 6 1 1 11 11 1 1 10 10 9 9 23 23 9 9 24 24 7 7 14 14 7 7 13 13 8 8 17 17 8 8 8 16 16 16 2 2 15 15 16 16 32 32 5 5 5 7 7 7 18 18 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 16 16 21 21 8 8 12 12 12 12 19 19 19 19 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 21 8 27 8 27 8 27 10 11 10 11 10 11 15 18 20 34 15 15 13 14 13 14 5 22 5 22 16 17 13 23 13 23 14 24 14 24 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 2 18 2 18 29 30 31 29 30 31 20 32 20 32 21 33 21 33 35 36 37 35 36 37 2 34 2 34 172.4937 -22.6828 -61.3593 103.4642 58.0158 -137.1607 175.5024 -4.2153 41.0036 -138.7141 -76.8444 103.4379 -179.7964 -0.1649 0.1367 -179.9396 171.9173 7.0564 -0.54 179.445 179.6082 -0.4068 -0.0733 179.9669 179.7756 -0.1842 177.8329 -2.0928 -179.3309 0.7311 0.3867 -179.5513 179.3045 -0.386 -0.4161 179.8934 -0.1476 -179.931 179.7908 0.0075 0.2054 -179.7705 179.8964 -0.0796 179.9199 -0.298 -0.0647 179.7174 -179.9494 0.0263 0.036 -179.9883 28.4353 -151.1094 -151.6323 28.823 -47.7416 -166.8839 73.1493 132.3345 13.1922 -106.7746 0.1505 -179.3579 179.7273 0.2189 -0.0504 -179.9823 179.4763 -0.4555 118.9318 0.2662 -118.3455 -61.1095 -179.7751 61.6132 -0.0756 -179.9925 179.8535 -0.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 12018 LenP2D= 36412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00092 0.00152 0.00591 0.00796 0.01198 0.01373 0.01401 0.01518 0.01567 0.01725 0.01801 0.01852 0.01901 0.01926 0.01970 0.02078 0.02096 0.02119 0.02142 0.02153 0.02178 0.02261 0.02275 0.02905 0.03732 0.04195 0.04449 0.06409 0.06770 0.06982 0.07199 0.07508 0.10034 0.10828 0.12409 0.12826 0.14610 0.15435 0.15861 0.15925 0.15967 0.16000 0.16003 0.16013 0.16017 0.16044 0.16052 0.16089 0.16174 0.16674 0.16778 0.18651 0.20809 0.21972 0.22156 0.22877 0.23186 0.23529 0.23696 0.24220 0.24873 0.24943 0.25055 0.25481 0.25983 0.27281 0.28295 0.29518 0.30814 0.31863 0.32484 0.33325 0.33550 0.33767 0.33798 0.33876 0.33882 0.33893 0.34020 0.34089 0.35220 0.35846 0.36109 0.36511 0.36755 0.37524 0.38296 0.39400 0.40507 0.41843 0.43762 0.44351 0.44592 0.44826 0.45845 0.46926 0.48491 0.50562 0.52785 0.54121 0.66019 0.69600 0.73867 0.94542 RFO step: Lambda=-7.56174733D-09. 1 2 3 0.00265669 0.00000152 0.00000000 0.00000073 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.07789 3.07392 3.73175 3.52684 3.43398 3.38502 2.38835 2.58084 1.98050 2.68309 2.65050 1.93208 2.51751 2.65243 2.65496 2.66391 2.06764 2.65582 2.06784 2.68985 2.69248 2.06132 2.07293 2.74957 2.86906 2.64275 2.09685 2.07643 2.09134 2.71759 2.06440 2.88440 2.62208 2.06445 2.05766 2.08587 2.08562 2.08504 2.13185 1.77815 1.91488 1.94333 1.89912 1.75813 1.57245 1.93497 1.82038 2.07925 2.24584 2.01334 2.02400 2.11508 2.07257 2.05656 2.15393 2.07086 2.10169 2.11058 2.05491 2.10383 2.12426 2.14358 2.04307 2.09653 2.08587 2.11392 2.08339 2.10424 2.08342 2.09553 2.03943 2.13443 2.10883 2.09218 1.92801 2.26296 1.93468 1.95798 1.93024 1.87330 1.87417 1.89038 1.99038 2.15185 2.14096 2.15479 2.12941 1.99899 1.97518 2.15605 2.15195 1.95875 2.07708 2.24735 1.99254 1.90042 1.89992 1.89836 1.89905 1.86975 -3.02114 -0.76257 -0.72154 1.53702 1.28982 -2.73480 2.80853 -0.31645 0.43513 -2.68985 -1.60910 1.54911 3.13150 -0.00279 0.00097 -3.14029 2.67210 0.56023 0.00495 -3.14098 -3.13808 -0.00083 -0.00163 3.13816 3.14141 -0.00198 3.08494 -0.02322 -3.12397 0.00775 0.00003 3.13174 3.12128 -0.00072 -0.00286 -3.12486 -0.00072 -3.13962 -3.13239 0.01191 0.00641 -3.13456 3.12817 -0.01281 3.14141 -0.00284 0.00429 -3.13996 3.13856 -0.00366 -0.00726 3.13371 0.03136 -3.11912 3.14003 -0.01045 -0.97008 -3.06397 1.10663 2.20625 0.11237 -2.00022 0.00398 -3.13676 -3.12938 0.01306 -0.00336 3.13948 3.13738 -0.00296 -3.11844 1.03983 -0.99301 0.02492 -2.09999 2.15036 0.00108 -3.14089 3.14143 -0.00054 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 0.00003 0.00002 0.00006 0.00000 0.00001 0.00004 -0.00007 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 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0.00006 0.00000 0.00003 0.00008 0.00006 0.00004 0.00002 0.00005 0.00004 0.00002 0.00001 -0.00009 -0.00008 -0.00003 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00009 -0.00004 0.00021 0.00009 -0.00083 -0.00084 -0.00082 -0.00096 -0.00097 -0.00095 -0.00006 -0.00003 0.00006 0.00009 0.00001 0.00002 -0.00002 -0.00001 -0.00153 -0.00167 -0.00148 -0.00168 -0.00181 -0.00163 0.00003 -0.00002 0.00003 -0.00003 3.07790 3.07392 3.73176 3.52680 3.43400 3.38503 2.38840 2.58082 1.98049 2.68313 2.65044 1.93208 2.51751 2.65244 2.65496 2.66392 2.06764 2.65583 2.06784 2.68984 2.69247 2.06132 2.07293 2.74956 2.86905 2.64275 2.09686 2.07644 2.09134 2.71759 2.06441 2.88434 2.62209 2.06445 2.05766 2.08585 2.08562 2.08508 2.13193 1.77805 1.91478 1.94336 1.89913 1.75820 1.57244 1.93507 1.82022 2.07919 2.24583 2.01332 2.02404 2.11502 2.07261 2.05652 2.15392 2.07086 2.10169 2.11059 2.05493 2.10381 2.12428 2.14355 2.04307 2.09656 2.08587 2.11395 2.08337 2.10422 2.08343 2.09554 2.03948 2.13439 2.10883 2.09219 1.92801 2.26295 1.93472 1.95800 1.93020 1.87327 1.87417 1.89037 1.99038 2.15184 2.14096 2.15479 2.12928 1.99911 1.97517 2.15605 2.15196 1.95877 2.07703 2.24739 1.99267 1.90041 1.89988 1.89839 1.89905 1.86962 -3.01952 -0.76109 -0.71986 1.53857 1.29155 -2.73320 2.80897 -0.31604 0.43552 -2.68949 -1.60877 1.54941 3.13146 -0.00273 0.00091 -3.14030 2.67227 0.56059 0.00469 -3.14130 -3.13823 -0.00104 -0.00161 3.13833 3.14133 -0.00192 3.08513 -0.02316 -3.12406 0.00769 -0.00004 3.13172 3.12131 -0.00066 -0.00286 -3.12483 -0.00064 -3.13955 -3.13235 0.01193 0.00646 -3.13452 3.12819 -0.01280 3.14132 -0.00291 0.00426 -3.13997 3.13858 -0.00363 -0.00729 3.13369 0.03145 -3.11916 3.14025 -0.01036 -0.97091 -3.06480 1.10581 2.20529 0.11140 -2.00118 0.00393 -3.13678 -3.12932 0.01315 -0.00335 3.13951 3.13737 -0.00296 -3.11998 1.03817 -0.99449 0.02324 -2.10180 2.14873 0.00112 -3.14091 3.14145 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.012788 0.002657 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.326188e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 20 20 21 22 22 22 3 4 6 9 16 21 19 8 27 12 19 28 15 10 11 13 23 14 24 13 14 25 26 16 17 18 29 30 31 20 32 22 21 33 34 35 36 37 1.6287 1.6266 1.9748 1.8663 1.8172 1.7913 1.2639 1.3657 1.048 1.4198 1.4026 1.0224 1.3322 1.4036 1.4049 1.4097 1.0941 1.4054 1.0943 1.4234 1.4248 1.0908 1.0969 1.455 1.5182 1.3985 1.1096 1.0988 1.1067 1.4381 1.0924 1.5264 1.3875 1.0925 1.0889 1.1038 1.1037 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 16 1 1 8 12 12 19 6 1 1 10 9 9 13 9 9 14 7 7 13 10 10 12 11 11 12 8 8 16 2 2 15 15 15 15 29 29 30 16 16 20 5 5 7 18 18 21 2 2 20 19 19 19 35 35 36 1 1 1 1 1 1 2 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 6 9 6 9 9 21 8 27 27 19 28 28 15 10 11 11 13 23 23 14 24 24 13 14 14 12 25 25 12 26 26 16 17 17 15 18 18 29 30 31 30 31 31 20 32 32 7 22 22 21 33 33 20 34 34 35 36 37 36 37 37 122.1458 101.8805 109.7147 111.3447 108.8116 100.7337 90.0947 110.8655 104.3003 119.1321 128.6771 115.3562 115.9667 121.1854 118.7496 117.8322 123.4109 118.6518 120.4181 120.9276 117.738 120.5408 121.7114 122.818 117.0592 120.1223 119.5118 121.1187 119.3693 120.5641 119.371 120.0649 116.8508 122.294 120.8271 119.8733 110.4669 129.6582 110.8492 112.1839 110.5945 107.3319 107.382 108.3108 114.0401 123.2917 122.6682 123.4603 122.006 114.5336 113.1695 123.5327 123.2977 112.2283 119.0079 128.7637 114.1643 108.8861 108.8576 108.7679 108.8076 107.1286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 6 6 21 21 16 16 1 27 19 19 28 28 12 12 28 28 6 6 1 1 11 11 1 1 10 10 9 9 23 23 9 9 24 24 7 7 14 14 7 7 13 13 8 8 17 17 8 8 8 16 16 16 2 2 15 15 16 16 32 32 5 5 5 7 7 7 18 18 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 16 16 21 21 8 8 12 12 12 12 19 19 19 19 15 15 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 21 21 21 8 27 8 27 8 27 10 11 10 11 10 11 15 18 20 34 15 15 13 14 13 14 5 22 5 22 16 17 13 23 13 23 14 24 14 24 12 25 12 25 12 26 12 26 10 25 10 25 11 26 11 26 2 18 2 18 29 30 31 29 30 31 20 32 20 32 21 33 21 33 35 36 37 35 36 37 2 34 2 -173.0984 -43.6923 -41.3412 88.065 73.9011 -156.6928 160.917 -18.1311 24.931 -154.1171 -92.1944 88.7574 179.4216 -0.16 0.0553 -179.9254 153.1001 32.0987 0.2838 -179.9651 -179.7988 -0.0477 -0.0933 179.8036 179.9897 -0.1134 176.754 -1.3302 -178.9901 0.4439 0.0015 179.4355 178.8362 -0.0411 -0.1641 -179.0413 -0.0414 -179.8867 -179.4725 0.6822 0.3674 -179.5971 179.2307 -0.7337 179.9895 -0.1624 0.2457 -179.9063 179.826 -0.2099 -0.4158 179.5484 1.7967 -178.7125 179.9107 -0.5985 -55.5816 -175.5524 63.4051 126.409 6.4382 -114.6043 0.2282 -179.7229 -179.3005 0.7484 -0.1926 179.8791 179.7589 -0.1694 -178.6736 59.578 -56.895 1.4279 -120.3205 123.2064 0.0619 -179.9597 179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2980999999998 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.032406 0.000000 1.452560 6.386129 0.000000 1.438783 4.840692 2.494260 0.000000 6.805909 6.433961 7.792286 7.117996 0.000000 1.750649 4.284815 2.472234 2.602381 7.340110 0.000000 5.928572 7.131136 6.550517 6.597746 2.309857 6.623559 0.000000 2.610731 2.966048 3.697290 3.068369 6.800900 1.356258 6.486424 0.000000 1.708618 5.016126 2.596141 2.602118 5.212591 2.748410 4.220360 3.102577 0.000000 2.707257 4.203928 3.891572 3.079933 4.143011 3.419566 3.739686 3.194680 1.402023 0.000000 2.693812 6.244792 2.907984 3.779960 5.270954 3.672231 3.698529 4.215341 1.402484 2.424893 0.000000 4.507759 6.148584 5.184782 5.204536 2.916089 5.255834 1.422300 5.197704 2.799211 2.417939 2.422714 0.000000 4.002129 4.890913 5.022000 4.427564 2.805069 4.659117 2.482427 4.343548 2.427898 1.392651 2.806156 1.406758 0.000000 3.990266 6.740835 4.294528 4.942289 4.313737 4.847076 2.422534 5.146256 2.425929 2.805379 1.389555 1.417331 2.448424 0.000000 3.868842 2.767895 4.814091 4.256587 7.537097 2.344103 7.390683 1.311280 4.357383 4.332977 5.380197 6.199708 5.334175 6.221261 0.000000 4.907781 1.746545 6.036294 5.097547 7.208956 3.628949 7.490316 2.340586 5.081674 4.651577 6.157320 6.450028 5.428459 6.773928 1.457248 0.000000 4.673225 4.088602 5.269687 5.172380 8.894180 2.943943 8.565330 2.511936 5.411876 5.641354 6.271022 7.374572 6.657749 7.202381 1.499099 2.535279 0.000000 6.205731 2.562401 7.274728 6.461068 7.764144 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0.24029 0.11523 0.17416 1.17414 0.81429 0.72477 0.72256 0.89112 0.93479 0.93391 0.16429 0.23711 0.22101 0.50589 0.21479 0.50693 0.21053 0.50023 0.18125 0.51807 0.24407 0.48023 0.17300 0.49656 0.19275 0.50876 0.25660 0.50877 0.22842 0.50778 0.24592 0.51819 0.22737 0.51727 0.23543 0.51181 0.21290 0.50662 0.24781 0.50261 0.22839 0.50650 0.24705 3.1417 -3.4794 -5.9686 7.5895 -97.4774 -158.5397 -142.4834 -1.6129 -2.4878 -6.5600 35.3562 -25.7062 -9.6499 -1.6129 -2.4878 -6.5600 221.1080 -136.1656 -14.4195 -2.6400 -32.2754 -104.2141 17.5823 -23.2380 -23.1956 26.3449 -6715.8000 -4504.7648 -807.3690 -261.0218 -41.2287 171.3139 60.0806 55.5525 52.2825 -1759.1855 -1368.1927 -833.0096 82.2068 -21.9510 66.1661 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2980999999998 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185257 0.000000 1.628749 6.705156 0.000000 1.626648 4.936287 2.849239 0.000000 7.034505 6.919827 8.107288 7.282257 0.000000 1.974759 4.332724 2.806566 2.980608 7.668992 0.000000 6.068102 7.324499 6.767484 6.783473 2.349326 6.739589 0.000000 2.772372 2.987336 4.003492 3.216078 7.347861 1.365720 6.811491 0.000000 1.866323 5.188005 2.861265 2.843766 5.290557 2.958995 4.202270 3.403295 0.000000 2.823687 4.564607 4.121289 3.138281 4.255209 3.731640 3.767369 3.666141 1.403605 0.000000 2.811662 6.298662 3.115951 4.079175 5.387052 3.681832 3.725786 4.366011 1.404946 2.472992 0.000000 4.650058 6.346587 5.413835 5.396707 2.987206 5.394907 1.419829 5.529764 2.783874 2.447480 2.457977 0.000000 4.137521 5.247765 5.258441 4.522331 2.897723 4.918537 2.496527 4.797296 2.419662 1.409682 2.853870 1.423407 0.000000 4.118686 6.803158 4.504849 5.208825 4.388509 4.872969 2.426212 5.343500 2.405619 2.832862 1.405399 1.424798 2.468137 0.000000 4.008292 2.837794 5.089866 4.296990 8.326263 2.350360 7.916195 1.332207 4.724755 4.911147 5.621669 6.703902 5.960351 6.551756 0.000000 5.069050 1.817182 6.343710 5.072586 8.256682 3.653803 8.232842 2.375463 5.519494 5.347789 6.511517 7.137550 6.238071 7.254341 1.455008 0.000000 4.706296 4.259020 5.383193 5.168603 9.663488 2.852991 9.027731 2.498208 5.687988 6.140802 6.394917 7.803512 7.219531 7.431483 1.518241 2.585761 0.000000 6.424731 2.652380 7.635750 6.370282 9.343709 4.917807 9.445882 3.718687 6.911355 6.706363 7.868724 8.421679 7.526128 8.572794 2.582646 1.398484 3.133815 0.000000 7.070780 7.563531 7.938599 7.567501 1.263860 7.710201 1.402582 7.578407 5.227277 4.475176 4.989977 2.544043 3.069468 3.775931 8.609233 8.708741 9.835966 9.841097 0.000000 7.337051 2.648483 8.688347 7.112391 9.276846 6.029869 9.721906 4.723661 7.615900 7.158677 8.631428 8.817668 7.821714 9.183544 3.795639 2.379589 4.552181 1.438089 9.915999 0.000000 6.924475 1.791275 8.409160 6.593088 8.117799 5.908886 8.781022 4.544625 6.970640 6.299732 8.043014 7.937562 6.849431 8.474653 3.974492 2.553737 5.097290 2.358727 8.854440 1.387547 0.000000 8.476544 8.945036 9.226020 9.050088 2.443767 9.077201 2.464729 8.987118 6.614276 5.968170 6.186353 3.844833 4.572546 4.851849 9.984480 10.072188 11.163701 11.154733 1.526360 11.192836 10.143187 0.000000 2.938092 3.920109 4.445000 2.702890 4.711260 3.779297 4.673044 3.437323 2.173103 1.094146 3.455154 3.447685 2.183988 3.926688 4.590113 4.858174 5.923819 6.185696 5.173949 6.545379 5.629426 6.697647 0.000000 2.919492 6.964940 2.642325 4.386124 6.430989 3.697400 4.613214 4.661921 2.175708 3.455888 1.094256 3.460221 3.947744 2.188440 5.854505 6.921828 6.384253 8.252632 5.942933 9.152992 8.699554 7.035733 4.344278 0.000000 5.006780 5.231549 6.239046 5.137081 2.175498 5.717631 2.738654 5.382788 3.419542 2.183218 3.944504 2.176900 1.090802 3.451461 6.442403 6.486322 7.804564 7.690698 2.772037 7.785340 6.679776 4.287638 2.535792 5.038473 0.000000 4.977321 7.777223 5.089806 6.176104 4.897884 5.648094 2.639119 6.225608 3.403461 3.929798 2.165800 2.190741 3.461753 1.096950 7.387518 8.142287 8.148240 9.429543 4.038539 10.076064 9.413908 4.810697 5.023604 2.518750 4.356165 0.000000 2.453660 5.029656 2.798288 3.347749 8.695100 1.048033 7.692725 2.087383 3.804847 4.684502 4.420403 6.339736 5.910294 5.696148 2.636737 4.061715 2.596254 5.176930 8.709714 6.416152 6.477408 10.062081 4.688286 4.218520 6.728765 6.393143 0.000000 6.533522 8.130205 7.022769 7.409985 3.222223 7.175734 1.022411 7.387320 4.700852 4.522147 3.932266 2.074743 3.377461 2.529454 8.489283 8.905253 9.491492 10.115905 2.065993 10.467263 9.595442 2.527986 5.504951 4.640500 3.743250 2.291903 8.075829 0.000000 4.450525 4.909022 4.929630 4.826466 10.143359 2.818631 9.425057 2.813094 5.747214 6.332226 6.479179 8.124585 7.533733 7.651807 2.176107 3.353128 1.109605 3.951321 10.301449 5.342032 5.842902 11.665821 6.087244 6.358140 8.181164 8.371188 2.208023 9.876149 0.000000 5.750879 4.501997 6.457327 6.071948 10.415567 3.931842 9.915036 3.403454 6.709918 7.055637 7.446790 8.732322 8.096477 8.434591 2.184539 2.691750 1.098801 2.706406 10.648776 4.133372 4.951016 11.964102 6.759336 7.465743 8.598731 9.154645 3.667390 10.403328 1.779052 0.000000 4.855784 4.856773 5.336551 5.632177 9.648273 2.897893 8.800544 2.856120 5.669141 6.264785 6.144010 7.631320 7.240810 7.132044 2.170680 3.278916 1.106688 3.831516 9.687830 5.222146 5.747909 10.935883 6.237784 6.029236 7.905647 7.730024 2.651620 9.159968 1.785968 1.787794 0.000000 6.914338 3.711728 7.962656 6.954042 10.294723 5.249843 10.247991 4.226493 7.559584 7.513015 8.441379 9.197842 8.383988 9.220277 2.934061 2.196894 2.921947 1.092434 10.722706 2.226543 3.382752 12.017224 7.048091 8.705608 8.629022 10.023440 5.317019 10.858967 3.716708 2.152970 3.576871 0.000000 8.408442 3.703144 9.734482 8.159559 10.177525 7.056547 10.704464 5.775247 8.705447 8.235625 9.705152 9.848024 8.859364 10.234931 4.770168 3.406669 5.337865 2.235467 10.842572 1.092461 2.187035 12.076423 7.613302 10.216264 8.776810 11.110268 7.383935 11.446895 6.120659 4.745483 5.986908 2.631261 0.000000 7.656737 2.507184 9.198792 7.226855 8.027027 6.809222 8.970441 5.448411 7.547584 6.710039 8.630313 8.244141 7.107526 8.937135 5.004776 3.614268 6.176892 3.414327 8.873473 2.236702 1.088866 10.111877 6.003037 9.372858 6.771449 9.885269 7.438292 9.831683 6.905770 6.037278 6.812483 4.394573 2.669817 0.000000 8.611658 9.520882 9.184434 9.346486 3.366470 9.207732 2.574827 9.261442 6.751595 6.322986 6.100475 3.985397 4.990487 4.704529 10.283798 10.499584 11.362856 11.610505 2.219794 11.760107 10.787438 1.103793 7.170875 6.822686 4.927654 4.416292 10.148651 2.183865 11.839674 12.202642 11.041061 12.413292 12.663120 10.841534 0.000000 9.051655 8.948759 9.888406 9.623457 2.761488 9.456406 3.185110 9.248954 7.205668 6.492524 6.838766 4.493930 5.103161 5.535815 10.140261 10.106358 11.328060 11.091265 2.153696 11.035272 9.992715 1.103662 7.157354 7.702659 4.713675 5.520364 10.462041 3.291076 11.920464 12.057523 11.088195 11.955796 11.855594 9.898754 1.794524 0.000000 9.063288 9.590672 9.817251 9.504597 2.744713 9.824309 3.202436 9.725731 7.222809 6.501010 6.863479 4.510970 5.109114 5.560717 10.759179 10.817450 11.987034 11.913416 2.153101 11.894840 10.777787 1.103356 7.158086 7.727845 4.709595 5.549371 10.807849 3.317627 12.447181 12.795659 11.818456 12.814330 12.776827 10.678176 1.794720 1.775600 0.000000 0.2860500 0.1291426 0.0972658 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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 72895 LenC2= 11670 LenP2D= 35004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 252 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1726.13281622377 -1725.86135386567 0.271462358101 -1726.60279243544 -0.741438569763 -1726.72137450179 -0.118582066357 -1726.88899882565 -0.167624323859 -1726.91206599231 -0.023067166653 -1726.91528458882 -0.003218596518 -1726.91598943762 -0.000704848794 -1726.91607419808 -0.000084760462 -1726.91607973442 -0.000005536337 -1726.91609484282 -0.000015108409 -1726.91609416524 0.000000677579 -1726.91609527408 -0.000001108836 -1726.91609545129 -0.000000177206 -1726.91609551205 -0.000000060762 -1726.91609551692 -0.000000004867 -1726.91609551732 -0.000000000406 -1726.91609551734 -0.000000000022 -1726.91609551737 -0.000000000023 -1726.91609552 19 1.722693171645e+03 -8.166180272048e+03 2.665319716733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23604419e+00 -1.36890550e+00 -2.34824077e+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 33 34 35 36 37 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007722986 -0.078077980 -0.076607281 0.025686200 0.017567481 0.037559292 0.035726151 0.154611302 -0.084590433 -0.049457006 -0.001589638 0.188096947 -0.043619156 -0.035209751 0.048190344 -0.032933268 -0.024208857 -0.019303019 -0.003341015 -0.002265401 0.003181076 0.005214372 -0.003103665 0.004617247 0.045048888 -0.044830198 -0.010135251 -0.012684871 -0.000679537 0.010403861 -0.002242287 0.017995162 -0.010532632 0.017519168 -0.006356217 -0.007982059 -0.003972277 -0.012029898 0.008844793 -0.001150559 -0.004688875 0.003949570 -0.003673637 -0.009121558 0.000973632 0.002171589 0.017454282 -0.005366608 -0.003964194 0.003702253 -0.007677463 -0.012741411 -0.021496957 -0.004917947 0.034493415 0.042205979 -0.046049904 -0.012789724 -0.002159027 -0.024824709 0.000274971 -0.011498352 0.006425724 0.013348826 -0.015048985 -0.000419633 0.001715981 0.001311631 -0.001732296 -0.001457028 -0.001175918 0.001647836 0.000866876 0.005115241 -0.003155490 0.005019862 0.001206466 -0.003573397 0.007092485 0.008372318 0.000637371 0.000257362 -0.002083498 0.001073574 -0.000103773 0.006162067 0.001495942 0.000731868 -0.002133811 0.001494288 0.001678710 0.002547570 -0.005650216 -0.003144842 0.002354707 -0.007824203 -0.002384560 -0.007764870 -0.000606630 0.001942280 -0.004521915 0.006646105 -0.001079077 0.002021411 -0.004966446 -0.002677924 0.002541810 0.000361434 0.002350590 0.004875231 0.000316583 0.188096947 0.030890513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1727.00254024197 -1727.00255709102 -0.000016849053 -1727.00255283094 0.000004260082 -1727.00255730257 -0.000004471633 -1727.00255744528 -0.000000142712 -1727.00255746152 -0.000000016242 -1727.00255746838 -0.000000006854 -1727.00255746875 -0.000000000366 -1727.00255746869 0.000000000052 -1727.00255746878 -0.000000000081 -1727.00255747 10 1.720513463215e+03 -8.002304335414e+03 2.585070818268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.291806 -88.118654 -18.769151 -18.767670 -18.756166 -14.066258 -14.065891 -14.043982 -10.028393 -9.982763 -9.968843 -9.959460 -9.946701 -9.940388 -9.937431 -9.935600 -9.933980 -9.923696 -9.921250 -9.920395 -9.919162 -9.917794 -7.883593 -7.719776 -5.903600 -5.901589 -5.900596 -5.741699 -5.736858 -5.731413 -0.975609 -0.971416 -0.935274 -0.886029 -0.881351 -0.813823 -0.805867 -0.765537 -0.728158 -0.707289 -0.690161 -0.683770 -0.670471 -0.660901 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-0.00036 0.00218 0.00076 0.00539 0.00059 0.01356 -0.00060 -0.00123 0.00064 -0.00365 -0.00347 0.00040 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74109 1.22729 0.97874 1.00408 1.15173 0.59209 1.79780 1.79666 1.79566 0.20976 0.20870 0.20882 0.70178 0.69996 0.68752 0.52679 0.37963 0.33948 0.74108 1.22729 0.97852 1.00669 1.10090 0.85392 1.79988 1.79335 1.80144 0.20994 0.21102 0.21013 0.72691 0.64151 0.74070 0.58173 0.40251 0.67314 1.13287 0.85888 0.98098 1.01425 1.21024 0.90234 1.14594 0.49835 0.32997 0.46582 1.13289 0.85887 0.98354 1.01527 1.18862 1.21635 0.84652 0.47577 0.49279 0.29632 1.13252 0.85919 0.97403 0.86265 1.17986 1.17077 1.02764 0.36757 0.38299 0.28767 1.15979 0.83049 0.86467 0.89781 1.01890 0.89568 0.98387 0.31095 0.10341 0.41007 1.15917 0.83109 0.82669 0.74288 1.01900 1.03175 1.06424 0.24730 0.22163 0.31085 1.15977 0.83026 0.88781 0.76457 1.01065 0.91350 0.97462 0.16408 0.04415 0.27277 1.17441 0.81391 0.74916 0.58594 0.80735 0.86861 0.90853 0.02724 0.05527 0.08105 1.17440 0.81399 0.75679 0.56132 0.89835 0.84934 0.86080 0.11445 0.00760 0.17539 1.17438 0.81405 0.75573 0.54025 0.86397 0.90321 0.84768 0.01404 0.17534 0.12872 1.17442 0.81409 0.76946 0.31116 0.82207 0.85877 0.88036 -0.05140 -0.04478 -0.03551 1.17435 0.81406 0.75290 0.55963 0.85880 0.91166 0.85354 0.05007 0.18681 0.15991 1.17433 0.81411 0.74734 0.55685 0.89577 0.86817 0.86432 0.20001 0.10887 0.19340 1.17439 0.81408 0.76712 0.32351 0.83262 0.88846 0.84026 0.02045 -0.01319 0.11608 1.17442 0.81393 0.74433 0.65716 0.86757 0.88830 0.82489 0.04732 0.01224 0.16636 1.17417 0.81434 0.72338 0.71022 0.91794 0.91509 0.90760 0.21893 0.20147 0.18788 1.17437 0.81412 0.75155 0.52720 0.89192 0.88012 0.84317 0.10426 0.09570 0.20394 1.17459 0.81417 0.79607 0.24146 0.86632 0.80140 0.79767 0.07351 0.11346 0.09153 1.17441 0.81422 0.75833 0.45419 0.89692 0.89028 0.82449 0.08985 0.10230 0.13337 1.17445 0.81417 0.75825 0.64094 0.85296 0.87222 0.86501 0.09924 0.18325 0.25484 1.17419 0.81432 0.72645 0.71993 0.87989 0.93302 0.92682 0.16556 0.22153 0.21675 0.50570 0.21000 0.50673 0.20904 0.50247 0.17739 0.51388 0.25493 0.48639 0.21825 0.49632 0.19613 0.50533 0.25999 0.51135 0.24131 0.50353 0.23801 0.51291 0.24675 0.51116 0.24269 0.50719 0.22652 0.51096 0.27436 0.50280 0.23452 0.50282 0.23357 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 S S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.952429 0.299351 -0.539636 -0.506935 -0.244894 -0.475640 -0.454607 -0.022175 -0.071491 -0.212429 -0.217380 0.501358 -0.321738 -0.423167 0.236215 -0.196523 -0.771016 -0.286347 0.229819 -0.138365 -0.515336 -0.778450 0.284297 0.284230 0.320136 0.231181 0.295361 0.307549 0.234679 0.247337 0.258466 0.240331 0.246147 0.266288 0.214671 0.262677 0.263608 0.00000 6.79517252e-01 -1.23338389e+00 -2.24864853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7272 -3.1349 -5.7155 6.7437 -88.9726 -158.6744 -145.6255 3.3191 -6.0446 -6.7798 42.1183 -27.5836 -14.5347 3.3191 -6.0446 -6.7798 154.0390 -98.0828 6.5021 -23.0701 -31.1306 -119.1021 24.8973 0.3915 -6.3921 37.5201 -7841.9260 -4226.2190 -818.3328 -191.3361 -199.5016 86.4277 101.4987 -68.9020 114.6000 -2028.4752 -1716.8917 -814.1144 91.0253 -127.6660 12.3738 0 -1727.0025575 5.6E-9 7.871E-6 31.3138975,-20.5077301,-10.8061675,2.4676748,-4.494048,-5.0405905 C01 [X(C14H15N3O3S2)] 0.6795173 -1.2333839 -2.2486485 @ 0.000004338 -0.000002676 0.000011025 0.000006774 -0.000001565 0.000005405 0.000001497 -0.000003074 0.000002150 0.000003267 0.000002189 -0.000006943 -0.000005198 -0.000016136 0.000018463 -0.000004880 -0.000019675 0.000002546 0.000011005 -0.000016219 0.000010528 -0.000000952 0.000022501 -0.000007503 -0.000015943 0.000010177 -0.000000663 0.000003972 -0.000000950 0.000001679 0.000004146 -0.000000084 0.000000746 -0.000016508 0.000008512 -0.000003658 0.000000360 -0.000002448 0.000002875 0.000004698 -0.000000043 0.000000508 0.000007051 -0.000003757 -0.000000335 -0.000005509 -0.000000243 -0.000007182 0.000003247 -0.000000201 0.000003207 -0.000000403 0.000003001 0.000003140 0.000016049 0.000031923 -0.000034301 -0.000000318 -0.000002129 0.000000257 -0.000005837 -0.000003407 -0.000005499 -0.000017237 0.000014495 -0.000007791 -0.000000378 -0.000000203 -0.000000112 -0.000001700 0.000001423 0.000002403 0.000001076 -0.000003219 -0.000003839 -0.000000541 0.000000843 0.000000781 0.000002910 -0.000007021 0.000003871 -0.000002410 0.000003203 0.000001391 -0.000004658 0.000001114 -0.000000078 -0.000001872 0.000000265 -0.000000733 0.000001227 0.000000908 0.000000743 -0.000000198 -0.000000332 -0.000002286 -0.000000494 0.000000285 -0.000002555 0.000004810 0.000000673 0.000000511 0.000003527 -0.000006300 0.000003812 0.000004815 -0.000007488 0.000003086 0.000000266 -0.000004341 0.000004351 322.2980999999998 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000229206 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H15N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2980999999998 0 1 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27144.inp" -scrdir="/scratch/" chk=000229206-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 000229206 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000052 0.121456 0.028328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100761e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.7174932874 266 612 266 88 88 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 37 37 37 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 0 322.2980999999998 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.185256 0.000000 1.628749 6.705155 0.000000 1.626648 4.936287 2.849240 0.000000 7.034505 6.919828 8.107288 7.282258 0.000000 1.974759 4.332723 2.806567 2.980609 7.668992 0.000000 6.068101 7.324499 6.767484 6.783474 2.349326 6.739589 0.000000 2.772372 2.987335 4.003493 3.216078 7.347861 1.365719 6.811490 0.000000 1.866322 5.188005 2.861265 2.843766 5.290557 2.958995 4.202270 3.403295 0.000000 2.823686 4.564607 4.121288 3.138281 4.255209 3.731640 3.767369 3.666141 1.403604 0.000000 2.811662 6.298662 3.115951 4.079176 5.387052 3.681833 3.725785 4.366011 1.404947 2.472992 0.000000 4.650057 6.346586 5.413835 5.396707 2.987207 5.394907 1.419829 5.529764 2.783874 2.447479 2.457977 0.000000 4.137520 5.247766 5.258441 4.522331 2.897724 4.918538 2.496527 4.797295 2.419662 1.409682 2.853870 1.423407 0.000000 4.118686 6.803158 4.504849 5.208825 4.388510 4.872969 2.426212 5.343499 2.405619 2.832862 1.405398 1.424798 2.468137 0.000000 4.008292 2.837793 5.089866 4.296990 8.326264 2.350359 7.916195 1.332207 4.724754 4.911147 5.621669 6.703901 5.960351 6.551756 0.000000 5.069049 1.817181 6.343710 5.072586 8.256683 3.653802 8.232842 2.375463 5.519494 5.347789 6.511517 7.137549 6.238071 7.254341 1.455008 0.000000 4.706297 4.259020 5.383193 5.168604 9.663489 2.852991 9.027731 2.498209 5.687988 6.140802 6.394917 7.803512 7.219532 7.431484 1.518241 2.585760 0.000000 6.424731 2.652380 7.635750 6.370282 9.343710 4.917806 9.445881 3.718686 6.911355 6.706362 7.868724 8.421679 7.526128 8.572794 2.582646 1.398484 3.133815 0.000000 7.070780 7.563531 7.938598 7.567501 1.263860 7.710201 1.402582 7.578407 5.227277 4.475176 4.989977 2.544043 3.069468 3.775931 8.609233 8.708741 9.835966 9.841097 0.000000 7.337051 2.648482 8.688347 7.112391 9.276847 6.029868 9.721906 4.723661 7.615900 7.158677 8.631429 8.817668 7.821714 9.183544 3.795639 2.379589 4.552181 1.438089 9.915999 0.000000 6.924475 1.791276 8.409161 6.593088 8.117800 5.908886 8.781022 4.544625 6.970640 6.299732 8.043014 7.937562 6.849431 8.474653 3.974492 2.553738 5.097291 2.358727 8.854440 1.387547 0.000000 8.476544 8.945036 9.226020 9.050089 2.443767 9.077201 2.464729 8.987118 6.614277 5.968170 6.186352 3.844833 4.572546 4.851849 9.984480 10.072189 11.163701 11.154733 1.526361 11.192837 10.143188 0.000000 2.938091 3.920109 4.444999 2.702890 4.711261 3.779297 4.673045 3.437322 2.173103 1.094146 3.455154 3.447685 2.183988 3.926688 4.590113 4.858174 5.923819 6.185696 5.173949 6.545379 5.629426 6.697648 0.000000 2.919491 6.964939 2.642325 4.386124 6.430989 3.697400 4.613214 4.661920 2.175707 3.455887 1.094255 3.460221 3.947744 2.188440 5.854505 6.921828 6.384253 8.252632 5.942933 9.152991 8.699554 7.035733 4.344277 0.000000 5.006779 5.231549 6.239046 5.137081 2.175499 5.717631 2.738654 5.382787 3.419542 2.183218 3.944504 2.176900 1.090801 3.451460 6.442403 6.486322 7.804564 7.690698 2.772037 7.785341 6.679777 4.287639 2.535793 5.038472 0.000000 4.977321 7.777222 5.089806 6.176104 4.897885 5.648094 2.639119 6.225607 3.403461 3.929798 2.165800 2.190741 3.461753 1.096950 7.387517 8.142287 8.148240 9.429542 4.038539 10.076064 9.413908 4.810696 5.023604 2.518751 4.356165 0.000000 2.453660 5.029655 2.798288 3.347750 8.695101 1.048033 7.692725 2.087383 3.804847 4.684502 4.420403 6.339735 5.910294 5.696148 2.636737 4.061714 2.596254 5.176930 8.709714 6.416151 6.477408 10.062081 4.688286 4.218519 6.728765 6.393142 0.000000 6.533521 8.130205 7.022769 7.409985 3.222223 7.175734 1.022412 7.387320 4.700852 4.522147 3.932265 2.074743 3.377461 2.529453 8.489283 8.905253 9.491492 10.115904 2.065994 10.467263 9.595443 2.527987 5.504951 4.640499 3.743250 2.291903 8.075829 0.000000 4.450525 4.909022 4.929630 4.826466 10.143359 2.818630 9.425057 2.813094 5.747213 6.332226 6.479179 8.124584 7.533733 7.651807 2.176107 3.353127 1.109605 3.951321 10.301448 5.342032 5.842903 11.665821 6.087243 6.358139 8.181164 8.371187 2.208022 9.876149 0.000000 5.750879 4.501996 6.457327 6.071949 10.415568 3.931842 9.915036 3.403455 6.709918 7.055637 7.446791 8.732321 8.096477 8.434591 2.184539 2.691749 1.098801 2.706405 10.648775 4.133372 4.951016 11.964102 6.759335 7.465742 8.598731 9.154645 3.667390 10.403328 1.779053 0.000000 4.855783 4.856772 5.336551 5.632177 9.648273 2.897892 8.800544 2.856120 5.669141 6.264785 6.144009 7.631319 7.240810 7.132044 2.170680 3.278915 1.106688 3.831516 9.687830 5.222146 5.747910 10.935882 6.237783 6.029235 7.905646 7.730024 2.651619 9.159967 1.785968 1.787795 0.000000 6.914338 3.711727 7.962657 6.954042 10.294723 5.249843 10.247990 4.226494 7.559584 7.513015 8.441380 9.197842 8.383988 9.220276 2.934061 2.196893 2.921948 1.092433 10.722705 2.226542 3.382751 12.017223 7.048091 8.705607 8.629022 10.023440 5.317020 10.858966 3.716709 2.152970 3.576872 0.000000 8.408442 3.703144 9.734482 8.159559 10.177525 7.056546 10.704463 5.775247 8.705446 8.235624 9.705152 9.848023 8.859363 10.234931 4.770168 3.406669 5.337864 2.235467 10.842571 1.092461 2.187034 12.076423 7.613302 10.216263 8.776809 11.110267 7.383934 11.446894 6.120659 4.745482 5.986908 2.631260 0.000000 7.656737 2.507184 9.198793 7.226855 8.027028 6.809222 8.970441 5.448411 7.547584 6.710040 8.630313 8.244141 7.107526 8.937135 5.004776 3.614269 6.176892 3.414327 8.873473 2.236702 1.088865 10.111877 6.003038 9.372858 6.771449 9.885269 7.438292 9.831684 6.905771 6.037278 6.812483 4.394572 2.669816 0.000000 8.611658 9.520883 9.184434 9.346486 3.366470 9.207733 2.574827 9.261442 6.751595 6.322986 6.100474 3.985398 4.990488 4.704529 10.283799 10.499584 11.362857 11.610506 2.219794 11.760108 10.787439 1.103793 7.170875 6.822686 4.927654 4.416292 10.148652 2.183866 11.839674 12.202643 11.041061 12.413292 12.663120 10.841535 0.000000 9.051654 8.948760 9.888407 9.623458 2.761488 9.456406 3.185111 9.248954 7.205669 6.492525 6.838765 4.493931 5.103162 5.535816 10.140262 10.106359 11.328061 11.091265 2.153696 11.035273 9.992715 1.103663 7.157355 7.702660 4.713676 5.520364 10.462041 3.291077 11.920464 12.057523 11.088195 11.955796 11.855593 9.898754 1.794524 0.000000 9.063287 9.590672 9.817251 9.504597 2.744712 9.824309 3.202435 9.725730 7.222809 6.501010 6.863478 4.510970 5.109114 5.560717 10.759178 10.817450 11.987034 11.913416 2.153100 11.894840 10.777787 1.103357 7.158086 7.727845 4.709595 5.549370 10.807849 3.317628 12.447180 12.795659 11.818455 12.814330 12.776826 10.678176 1.794720 1.775600 0.000000 C14H15N3O3S2 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 0 322.2980999999998 AuxInfo=1/0/N:17,22,20,18,13,14,10,11,21,15,19,12,9,16,7,8,6,5,3,4,2,1/E:(5,6)(7,8)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1,20.1/rA:37SSO1O1O1NNN2C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;;s6;s1;s9;s9;s7;s10s12;s11s12;s8;s2s15;s15;s16;s5s7;s18;s2s20;s19;s10;s11;s13;s14;s6;s7;s17;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2860500 0.1291426 0.0972658 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= 14535 NPrTT= 72895 LenC2= 11670 LenP2D= 35004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1726.18100258520 -1725.16260081856 1.018401766637 -1724.71804843695 0.444552381614 -1724.62385615623 0.094192280714 -1726.72566262457 -2.101806468341 -1726.67149271686 0.054169907710 -1726.90186275779 -0.230370040932 -1726.98865994054 -0.086797182743 -1726.99075920886 -0.002099268326 -1727.00148581612 -0.010726607256 -1727.00244103778 -0.000955221659 -1727.00259179042 -0.000150752640 -1727.00260842352 -0.000016633101 -1727.00262175887 -0.000013335355 -1727.00261887514 0.000002883733 -1727.00262249720 -0.000003622064 -1727.00262252641 -0.000000029203 -1727.00262280441 -0.000000277999 -1727.00262282825 -0.000000023839 -1727.00262283058 -0.000000002332 -1727.00262283074 -0.000000000164 -1727.00262283081 -0.000000000072 -1727.00262283083 -0.000000000011 -1727.00262283 23 1.720513104427e+03 -8.002303695431e+03 2.585070474886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061446. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 9.96D+02 1.64D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.85D+02 2.87D+00. 111 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.69D+00 1.36D-01. 111 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.53D-03 3.28D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.41D-07 5.69D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.55D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 5.00D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.459 22.380 298.569 3.411 -23.882 156.017 578.924 109.979 695.918 10.670 -90.557 372.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3230.900S Fri Jan 5 22:28:22 2018 -88.29181 -88.11866 -18.76915 -18.76767 -18.75617 -14.06626 -14.06589 -14.04398 -10.02839 -9.98277 -9.96884 -9.95947 -9.94670 -9.94040 -9.93744 -9.93561 -9.93398 -9.92371 -9.92125 -9.92040 -9.91916 -9.91779 -7.88360 -7.71978 -5.90361 -5.90160 -5.90060 -5.74170 -5.73686 -5.73142 -0.97561 -0.97142 -0.93527 -0.88603 -0.88135 -0.81382 -0.80589 -0.76554 -0.72816 -0.70728 -0.69016 -0.68377 -0.67047 -0.66090 -0.63465 -0.59613 -0.57776 -0.56392 -0.53762 -0.52485 -0.51175 -0.50052 -0.48019 -0.47176 -0.45129 -0.44188 -0.43513 -0.42930 -0.42344 -0.41707 -0.40961 -0.40217 -0.39739 -0.39181 -0.38806 -0.37513 -0.36828 -0.36590 -0.36193 -0.35952 -0.34957 -0.34444 -0.33832 -0.33376 -0.33203 -0.31021 -0.29358 -0.27312 -0.25556 -0.25294 -0.25111 -0.24383 -0.23888 -0.23137 -0.23041 -0.22286 -0.22210 -0.18893 -0.11140 -0.08454 -0.07722 -0.06231 -0.04487 -0.01420 -0.01023 0.00283 0.00595 0.01885 0.02945 0.03361 0.04179 0.05066 0.07819 0.08416 0.09802 0.09889 0.11394 0.11485 0.12286 0.12606 0.12768 0.14295 0.14666 0.15006 0.15139 0.15256 0.15473 0.16332 0.17784 0.18115 0.19115 0.20482 0.21770 0.22884 0.23195 0.23341 0.24324 0.25229 0.25464 0.25612 0.26166 0.27617 0.28760 0.28883 0.28919 0.29440 0.30313 0.30805 0.31547 0.31736 0.32526 0.32886 0.33545 0.34128 0.34341 0.35371 0.35822 0.36579 0.36823 0.37318 0.37899 0.38048 0.39043 0.39492 0.40363 0.40658 0.41415 0.41760 0.42017 0.42528 0.44017 0.44168 0.45307 0.46103 0.47512 0.47966 0.48659 0.49553 0.50997 0.51745 0.54056 0.55797 0.56544 0.57468 0.58378 0.58689 0.59341 0.60156 0.61075 0.61445 0.62235 0.62962 0.63551 0.64541 0.65510 0.67110 0.69317 0.70964 0.72407 0.73293 0.75477 0.76831 0.77077 0.79454 0.79873 0.80943 0.81851 0.83262 0.84290 0.84766 0.86428 0.89242 0.89708 0.90981 0.91594 0.92550 0.93475 0.94028 0.95407 0.97561 0.98474 1.01807 1.03475 1.04016 1.04205 1.06370 1.07422 1.08491 1.09495 1.10161 1.12638 1.13877 1.18269 1.20201 1.21117 1.24579 1.28594 1.29687 1.36114 1.37147 1.38885 1.43987 1.44487 1.46378 1.56059 1.66627 5.07629 5.08394 5.09153 5.13234 5.14137 5.25253 7.40147 7.43161 22.26365 22.32567 22.38996 22.45482 22.52405 22.55191 22.56377 22.59294 22.59872 22.60578 22.66373 22.69501 22.72713 22.75679 31.39313 31.47081 31.51563 41.43034 41.44429 41.52485 191.64272 191.69035 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 S S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.952303 0.299306 -0.539642 -0.506889 -0.244857 -0.475624 -0.454431 -0.022182 -0.071837 -0.212130 -0.217200 0.501091 -0.321629 -0.423152 0.236214 -0.196412 -0.770904 -0.286343 0.229674 -0.138377 -0.515330 -0.778403 0.284299 0.284237 0.320119 0.231187 0.295346 0.307517 0.234645 0.247302 0.258425 0.240294 0.246156 0.266286 0.214668 0.262669 0.263601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O N N N C C C C C C C C C C C C C C 0.952303 0.299306 -0.539642 -0.506889 -0.244857 -0.180278 -0.146914 -0.022182 -0.071837 0.072169 0.067037 0.501091 -0.001509 -0.191965 0.236214 -0.196412 -0.030531 -0.046049 0.229674 0.107778 -0.249043 -0.037465 0.00000 6.53834911e-01 -9.98231301e-01 -2.36966649e+00 3.36459238e+02 2.23801759e+01 2.98569269e+02 3.41077471e+00 -2.38818055e+01 1.56016757e+02 -3.1569 -1.7995 -0.0023 -0.0014 -0.0013 6.5326 10.4737 18.3817 22.5806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9166 18.3426 22.3919 39.8771 48.2402 50.6106 59.1246 74.4480 92.4649 94.4801 103.6825 141.0474 148.0292 154.0991 171.8347 199.5192 214.2613 247.2125 293.9692 310.0931 325.5176 343.6383 351.0622 381.3792 399.1801 413.3157 416.5843 438.1055 454.5380 487.7372 529.0299 540.8042 549.7823 588.0147 597.1587 616.7456 619.2158 641.8656 649.6647 675.2828 693.8374 703.8038 729.9353 777.8797 809.5137 819.8732 821.8711 827.3620 833.1096 868.7060 907.6022 912.0586 930.0413 950.5719 962.2027 986.9728 995.3546 1000.3604 1007.8456 1026.8734 1040.7443 1056.9115 1063.3380 1087.4186 1094.9747 1123.3490 1184.6558 1214.4278 1220.2426 1264.9330 1281.6671 1298.3070 1316.4830 1354.3423 1372.3701 1390.8734 1394.8629 1408.2109 1448.7188 1457.1109 1469.2746 1470.3810 1476.2312 1477.2053 1502.7360 1517.5493 1550.4997 1595.1889 1601.7494 1632.3979 2965.7414 2997.6585 3041.4631 3099.1965 3101.5108 3126.2072 3126.5712 3165.8681 3167.1980 3170.7238 3188.4625 3195.9214 3200.2064 3234.8035 3533.3960 7.6560 5.0729 4.2721 1.3627 3.8137 5.1828 2.1425 4.5794 1.7548 5.8517 3.5550 5.9936 6.4912 5.6105 7.4228 6.1731 7.0494 6.0069 4.2342 7.7528 4.3113 5.7968 4.7061 5.1242 5.5833 3.0463 5.9664 5.1133 5.6862 6.4242 2.9081 3.4780 4.3432 3.4013 3.1063 4.5446 6.8584 3.7399 1.1995 6.0078 5.6849 1.1765 3.2815 2.2322 9.6058 1.3669 3.9823 4.5237 1.4207 1.4414 1.3709 3.4190 6.3412 14.8540 1.3766 4.0557 1.7180 1.3695 2.2592 1.5274 1.6404 2.3984 1.8441 2.5519 1.1687 1.3150 1.1252 3.4307 1.5314 1.8853 1.3268 1.4097 2.3918 3.2797 4.0990 1.2276 1.2035 4.6975 1.0449 1.4494 1.1302 1.4268 1.7176 2.1797 2.2523 7.8397 5.2561 6.8196 5.7565 4.9027 1.0433 1.0364 1.0941 1.0998 1.0988 1.0950 1.0901 1.0926 1.0944 1.0893 1.0970 1.0735 1.0952 1.1002 1.0766 0.0004 0.0010 0.0013 0.0013 0.0052 0.0078 0.0044 0.0150 0.0088 0.0308 0.0225 0.0703 0.0838 0.0785 0.1291 0.1448 0.1907 0.2163 0.2156 0.4392 0.2692 0.4033 0.3417 0.4391 0.5242 0.3066 0.6101 0.5782 0.6922 0.9004 0.4795 0.5993 0.7735 0.6929 0.6526 1.0185 1.5494 0.9078 0.2983 1.6141 1.6124 0.3434 1.0301 0.7958 3.7088 0.5414 1.5849 1.8245 0.5810 0.6409 0.6653 1.6757 3.2316 7.9079 0.7509 2.3277 1.0028 0.8075 1.3520 0.9489 1.0468 1.5785 1.2285 1.7779 0.8256 0.9777 0.9304 2.9811 1.3435 1.7773 1.2842 1.4001 2.4424 3.5444 4.5486 1.3992 1.3796 5.4885 1.2921 1.8131 1.4375 1.8174 2.2053 2.8024 2.9967 10.6374 7.4449 10.2243 8.7016 7.6973 5.4067 5.4869 5.9632 6.2239 6.2274 6.3052 6.2783 6.4522 6.4681 6.4525 6.5705 6.4603 6.6086 6.7832 7.9197 0.6772 0.8199 5.2597 1.2798 0.1677 0.9055 0.4694 6.1023 1.8021 0.2501 5.1489 9.4133 7.4206 1.7784 2.0351 13.5300 4.1085 5.2497 25.1339 2.3020 19.1418 55.2738 1.2819 2.1807 44.6435 1.5682 23.1255 28.0584 29.7496 15.4572 60.9614 1.5596 69.6410 11.1510 1.6259 13.4145 2.7129 75.4094 55.2818 1.9421 15.6086 101.1301 0.0661 215.2366 82.4872 16.7373 12.2932 43.1856 32.4337 49.1212 0.1391 20.4530 6.2749 61.4994 1.1276 7.0680 12.7810 2.6523 7.2827 7.0371 15.0746 49.7077 17.2803 3.8448 0.3326 9.4021 36.9720 68.1685 10.6304 67.0894 8.2026 52.6356 12.2131 17.1721 239.1316 43.5435 29.6082 15.2185 15.8204 34.2917 16.6203 15.5362 25.5965 44.3447 431.4663 21.5199 10.4037 102.9271 31.6745 100.9028 14.7309 11.1783 16.0900 13.9310 9.0318 14.5151 14.7252 0.0713 9.5185 8.6764 10.8404 19.9046 9.1436 0.6301 15.9833 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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