Gaussian 09 GINC-KIMIK2032 CBGUSER 000030341 EM64L-G09RevD.01 1-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 264.21569999999986 0 1 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31265.inp" -scrdir="/scratch/" chk=000030341.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 000030341 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 18 18 18 19 19 19 2 3 7 8 17 6 16 32 17 39 9 10 20 11 12 21 22 23 24 25 26 14 27 15 28 14 15 17 30 31 18 19 29 33 34 35 36 37 38 1.4501 1.4504 1.7732 1.7661 1.2445 1.3869 1.4566 1.0196 1.3979 1.0151 1.5216 1.5215 1.0962 1.3848 1.3848 1.0951 1.0956 1.0951 1.096 1.095 1.093 1.3949 1.0857 1.395 1.0857 1.3947 1.395 1.4542 1.087 1.0861 1.5261 1.5253 1.0981 1.0959 1.0961 1.0952 1.0957 1.0954 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 6 6 16 5 5 17 1 1 1 9 9 10 1 1 11 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 5 18 18 19 4 4 6 16 16 16 33 33 34 16 16 16 36 36 37 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 7 8 7 8 8 16 32 32 17 39 39 9 10 20 10 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 17 17 13 30 30 13 31 31 18 19 29 19 29 29 6 13 13 33 34 35 34 35 35 36 37 38 37 38 38 120.5768 108.4522 107.1768 107.493 108.1405 103.7631 110.207 106.8107 109.8248 119.9353 117.0153 122.9203 110.2662 110.2644 106.8469 111.4322 108.4619 109.4402 119.2614 119.2847 121.4538 110.8315 111.4399 111.1661 107.9933 107.6958 107.5485 110.2577 112.2609 112.0043 107.4385 106.2227 108.3732 119.2761 121.9433 118.7805 119.2709 121.7561 118.968 120.0015 120.0016 119.9968 120.0005 118.8823 121.1168 119.9971 117.6778 122.2989 110.2789 109.4448 109.831 111.0575 108.6449 107.5338 122.7315 120.4716 116.7915 110.3843 111.5368 112.1816 107.4712 106.8721 108.167 111.1027 110.6867 111.5165 107.5583 107.9971 107.8178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 16 16 32 32 6 6 6 32 32 32 5 5 39 39 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 1 1 12 12 1 1 11 11 8 8 27 27 8 8 28 28 15 15 17 17 14 14 17 17 14 14 15 15 5 5 5 19 19 19 29 29 29 5 5 5 18 18 18 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 10 20 9 10 20 9 10 20 11 12 11 12 11 12 17 39 17 39 18 19 29 18 19 29 4 13 4 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 4 6 4 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 68.0153 -55.4574 -174.3056 -63.8534 172.6739 53.8257 -178.2653 58.2621 -60.5861 24.6278 -155.3181 156.047 -23.899 -90.0047 90.0494 121.3087 -62.7015 -119.4347 56.5551 -62.8075 174.7359 56.8995 179.7869 57.3304 -60.506 0.0046 -179.1513 -175.7389 5.1052 177.932 -61.7698 58.1914 -59.2767 61.0215 -179.0174 61.254 -178.4478 -58.4866 173.4754 53.724 -68.4685 50.6831 -69.0683 168.7392 -69.2714 170.9771 48.7846 -179.9397 0.1169 0.005 -179.9384 179.9394 -0.8863 -0.0053 179.169 -0.002 179.7706 179.9433 -0.2842 0.0026 178.1856 -179.1949 -1.012 -0.0006 -179.768 -179.9589 0.2738 0.0003 -178.096 179.9585 1.8622 27.7834 -153.0404 -152.1749 27.0013 -175.4372 -56.0329 65.4931 -53.9336 65.4707 -173.0033 64.1407 -176.4549 -54.929 -59.4886 -178.9194 61.051 178.5208 59.09 -60.9396 59.7755 -59.6553 -179.6849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10469 LenP2D= 32626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00301 0.00422 0.00473 0.00510 0.00671 0.00820 0.01270 0.01326 0.01589 0.01725 0.01730 0.01939 0.02156 0.02159 0.02173 0.02186 0.02216 0.02234 0.02254 0.02309 0.03311 0.04331 0.04490 0.04808 0.04820 0.05475 0.05546 0.05581 0.05616 0.05675 0.05704 0.05822 0.05884 0.05961 0.06169 0.08536 0.08753 0.12397 0.13285 0.14575 0.15406 0.15738 0.15931 0.15958 0.15981 0.15993 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16013 0.16028 0.16073 0.16076 0.16419 0.16715 0.16766 0.17556 0.18284 0.19079 0.21437 0.22020 0.22455 0.23191 0.23535 0.23882 0.24645 0.24981 0.25112 0.25724 0.27031 0.29795 0.29937 0.30139 0.30477 0.33922 0.34105 0.34122 0.34125 0.34148 0.34156 0.34172 0.34191 0.34210 0.34224 0.34245 0.34268 0.34401 0.34816 0.35167 0.35263 0.35304 0.35330 0.37420 0.37672 0.42507 0.42989 0.44536 0.45143 0.45814 0.46548 0.46980 0.47362 0.47890 0.48855 0.56724 0.85568 0.95824 RFO step: Lambda=-5.08617889D-08. 1 2 3 0.00141251 0.00000116 0.00000000 0.00000071 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.09995 3.10191 3.78735 3.58842 2.38431 2.66025 2.81310 1.94485 2.64009 1.94624 2.88671 2.88200 2.08742 2.65553 2.65236 2.09063 2.08663 2.08562 2.09082 2.08777 2.08610 2.66572 2.06941 2.67013 2.06959 2.68103 2.68395 2.86586 2.06824 2.07116 2.91098 2.91253 2.11796 2.08853 2.08577 2.08766 2.09233 2.08539 2.08713 2.12993 1.87568 1.86931 1.86327 1.86139 1.84644 2.01477 1.95723 1.99434 2.12759 2.08419 2.07010 1.83686 1.87042 1.75344 2.02927 1.96120 1.98140 2.06912 2.05676 2.15638 1.90370 1.93840 1.94022 1.88925 1.89356 1.89750 1.90373 1.92660 1.96229 1.88773 1.88225 1.89931 2.05672 2.09710 2.12896 2.05690 2.09757 2.12837 2.09121 2.04597 2.14545 2.10347 2.11343 2.06628 2.10150 2.07620 2.10494 1.92146 1.87383 1.93160 1.95424 1.89248 1.89036 2.17023 2.12183 1.99079 1.92832 1.91812 1.93946 1.90597 1.88796 1.88299 1.95024 1.92404 1.91998 1.88114 1.89290 1.89414 1.42985 -0.74054 -2.81415 -0.88262 -3.05300 1.15657 -2.86072 1.25208 -0.82153 0.38420 -2.71262 2.69098 -0.40585 -1.61281 1.57355 2.15792 -1.03930 -1.80003 1.28594 -1.17250 2.97924 0.91940 2.80266 0.67122 -1.38862 0.09834 -3.07118 -2.98805 0.12561 3.00364 -1.19877 0.91641 -1.21303 0.86775 2.98292 1.11163 -3.09078 -0.97560 3.05145 0.97965 -1.14478 1.00338 -1.06843 3.09033 -1.31209 2.89929 0.77487 -3.11386 -0.00222 -0.01977 3.09187 3.10499 -0.00866 0.01059 -3.10307 0.02116 -3.11503 -3.08990 0.05709 -0.00272 3.10371 3.11041 -0.06634 -0.01424 3.12209 -3.12114 0.01519 0.00474 -3.10111 3.10958 0.00373 0.50834 -2.60619 -2.59740 0.57126 3.10724 -1.07150 1.01142 -1.09284 1.01160 3.09453 0.99178 3.09622 -1.10404 -1.06703 3.12471 1.03648 3.10524 1.01381 -1.07442 1.01938 -1.07206 3.12290 0.00003 0.00005 0.00002 -0.00006 0.00001 0.00007 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00021 0.00031 0.00007 0.00019 -0.00001 -0.00006 0.00001 -0.00005 -0.00004 -0.00005 -0.00005 -0.00007 0.00005 -0.00004 0.00011 0.00002 0.00003 -0.00006 0.00004 -0.00005 -0.00007 0.00002 -0.00007 0.00002 0.00003 0.00012 0.00002 0.00012 -0.00062 -0.00066 -0.00061 -0.00065 0.00075 0.00066 0.00073 0.00063 0.00054 0.00061 0.00069 0.00060 0.00067 0.00063 0.00069 0.00056 0.00076 0.00082 0.00070 0.00069 0.00074 0.00062 3.10006 3.10205 3.78753 3.58847 2.38434 2.66055 2.81325 1.94496 2.64012 1.94621 2.88666 2.88201 2.08745 2.65553 2.65236 2.09065 2.08665 2.08561 2.09082 2.08775 2.08614 2.66572 2.06942 2.67013 2.06960 2.68105 2.68400 2.86576 2.06824 2.07116 2.91093 2.91252 2.11801 2.08853 2.08578 2.08767 2.09236 2.08540 2.08712 2.13002 1.87572 1.86928 1.86316 1.86126 1.84658 2.01445 1.95688 1.99387 2.12748 2.08415 2.07027 1.83689 1.87034 1.75345 2.02944 1.96120 1.98126 2.06915 2.05677 2.15633 1.90364 1.93851 1.94023 1.88919 1.89363 1.89743 1.90372 1.92671 1.96224 1.88788 1.88219 1.89918 2.05674 2.09714 2.12889 2.05692 2.09754 2.12838 2.09111 2.04592 2.14560 2.10352 2.11342 2.06624 2.10156 2.07608 2.10500 1.92138 1.87378 1.93166 1.95423 1.89254 1.89039 2.17009 2.12180 1.99095 1.92825 1.91812 1.93957 1.90594 1.88796 1.88299 1.95026 1.92401 1.92004 1.88110 1.89280 1.89423 1.43168 -0.73887 -2.81230 -0.88085 -3.05141 1.15834 -2.85882 1.25381 -0.81963 0.38476 -2.71208 2.69154 -0.40530 -1.61236 1.57399 2.15833 -1.03865 -1.80099 1.28522 -1.17200 2.97983 0.91995 2.80451 0.67315 -1.38672 0.09845 -3.07103 -2.98818 0.12553 3.00348 -1.19898 0.91620 -1.21318 0.86755 2.98272 1.11144 -3.09102 -0.97585 3.05186 0.97982 -1.14449 1.00371 -1.06833 3.09055 -1.31178 2.89937 0.77506 -3.11387 -0.00229 -0.01976 3.09183 3.10496 -0.00871 0.01053 -3.10314 0.02121 -3.11507 -3.08979 0.05711 -0.00269 3.10365 3.11046 -0.06638 -0.01431 3.12211 -3.12122 0.01521 0.00477 -3.10099 3.10961 0.00385 0.50772 -2.60684 -2.59801 0.57061 3.10799 -1.07084 1.01215 -1.09221 1.01215 3.09514 0.99247 3.09682 -1.10337 -1.06641 3.12540 1.03705 3.10601 1.01462 -1.07372 1.02007 -1.07132 3.12352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.005989 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.162223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 18 18 18 19 19 19 2 3 7 8 17 6 16 32 17 39 9 10 20 11 12 21 22 23 24 25 26 14 27 15 28 14 15 17 30 31 18 19 29 33 34 35 36 37 38 1.6404 1.6415 2.0042 1.8989 1.2617 1.4077 1.4886 1.0292 1.3971 1.0299 1.5276 1.5251 1.1046 1.4052 1.4036 1.1063 1.1042 1.1037 1.1064 1.1048 1.1039 1.4106 1.0951 1.413 1.0952 1.4187 1.4203 1.5165 1.0945 1.096 1.5404 1.5412 1.1208 1.1052 1.1037 1.1047 1.1072 1.1035 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 7 6 6 16 5 5 17 1 1 1 9 9 10 1 1 11 7 7 7 21 21 22 7 7 7 24 24 25 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 5 5 5 18 18 19 4 4 6 16 16 16 33 33 34 16 16 16 36 36 37 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 7 8 7 8 8 16 32 32 17 39 39 9 10 20 10 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 17 17 13 30 30 13 31 31 18 19 29 19 29 29 6 13 13 33 34 35 34 35 35 36 37 38 37 38 38 122.036 107.4686 107.1037 106.7573 106.65 105.7932 115.4377 112.1411 114.2673 121.9019 119.4155 118.6079 105.2445 107.1671 100.4645 116.2688 112.3685 113.5257 118.5517 117.8436 123.5512 109.0739 111.0619 111.1665 108.2462 108.4933 108.7185 109.0758 110.3861 112.4308 108.1592 107.8453 108.8227 117.8415 120.1548 121.9805 117.8516 120.1819 121.9464 119.8177 117.2252 122.9254 120.5197 121.0906 118.389 120.4072 118.9573 120.6044 110.0914 107.3625 110.6727 111.9694 108.4313 108.3098 124.3448 121.5718 114.0637 110.4847 109.9004 111.1229 109.2041 108.1724 107.8873 111.7404 110.2392 110.0069 107.7816 108.455 108.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 16 16 32 32 6 6 6 32 32 32 5 5 39 39 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 1 1 12 12 1 1 11 11 8 8 27 27 8 8 28 28 15 15 17 17 14 14 17 17 14 14 15 15 5 5 5 19 19 19 29 29 29 5 5 5 18 18 18 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 16 16 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 10 20 9 10 20 9 10 20 11 12 11 12 11 12 17 39 17 39 18 19 29 18 19 29 4 13 4 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 4 6 4 6 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 81.9241 -42.4298 -161.2392 -50.5702 -174.9241 66.2665 -163.907 71.739 -47.0704 22.0133 -155.4218 154.1815 -23.2536 -92.4071 90.1578 123.6396 -59.5478 -103.134 73.6787 -67.1796 170.6976 52.6776 160.5806 38.4578 -79.5622 5.6347 -175.9657 -171.2029 7.1968 172.0958 -68.6842 52.5063 -69.5017 49.7183 170.9088 63.6915 -177.0886 -55.898 174.8353 56.1296 -65.591 57.4894 -61.2164 177.0631 -75.1771 166.1172 44.3966 -178.4111 -0.1274 -1.1326 177.1512 177.9031 -0.4964 0.6066 -177.7929 1.2121 -178.4783 -177.0383 3.2712 -0.156 177.8295 178.2135 -3.801 -0.8158 178.8828 -178.8284 0.8703 0.2715 -177.6806 178.166 0.2139 29.1256 -149.3235 -148.82 32.7309 178.032 -61.3925 57.9502 -62.6149 57.9606 177.3033 56.825 177.4006 -63.2568 -61.1366 179.0328 59.3862 177.9174 58.0868 -61.5599 58.4061 -61.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 S 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H 1S|2S|39 H 1S|2S 0.74089 1.22758 0.97480 1.00639 1.14232 0.43404 1.79989 1.80030 1.80076 0.20844 0.20697 0.20835 0.74907 0.75964 0.75746 0.49980 0.18202 0.41860 1.13251 0.85910 0.95196 1.03183 1.18736 1.03109 1.19973 0.42401 0.32257 0.44474 1.13251 0.85910 0.95163 1.03210 1.23105 1.00852 1.17891 0.46253 0.31050 0.42499 1.13249 0.85919 0.97439 0.84997 1.31262 1.04442 1.03069 0.42395 0.26723 0.32786 1.15945 0.83074 0.85330 0.78911 0.81520 1.15184 1.05187 0.04220 0.30782 0.18429 1.15913 0.83115 0.82386 0.71144 0.90161 1.06329 1.14398 0.10773 0.29161 0.41438 1.17423 0.81402 0.72202 0.63310 0.91586 0.92879 0.83235 0.12969 0.12093 0.05117 1.17424 0.81382 0.74597 0.53279 0.87669 0.95302 0.83893 -0.06587 0.01022 0.23661 1.17418 0.81432 0.72319 0.68725 0.84667 0.94760 0.94148 0.10099 0.21898 0.21103 1.17417 0.81434 0.72215 0.68990 0.94239 0.88797 0.90863 0.20771 0.13566 0.20669 1.17434 0.81396 0.75481 0.52469 0.95028 0.93914 0.74621 0.02934 0.08920 0.20958 1.17434 0.81396 0.75233 0.53297 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30.3093 -3.8976 2.0877 -2.3666 0.2789 15.2693 30.3093 -3.8976 173.0410 -23.3075 -1.6570 22.3031 54.5839 -61.0617 50.1521 -7.2649 -2.3822 3.1065 -9952.8818 -878.1613 -719.2825 103.3509 518.6652 48.7537 -20.8565 83.5544 -7.2072 -1991.6294 -1816.9002 -288.8864 -55.9036 54.4318 0.2044 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 0 264.21569999999986 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640421 0.000000 1.641461 2.870899 0.000000 6.909612 7.393093 7.765984 0.000000 8.333504 9.075312 8.689464 2.859073 0.000000 6.931065 7.696043 7.297379 2.352174 1.407744 0.000000 2.004178 2.946444 2.933962 7.588489 9.246237 7.900728 0.000000 1.898912 2.851161 2.843669 5.043935 6.470042 5.076335 3.113549 0.000000 2.821390 3.517478 3.160579 9.079652 10.614306 9.251597 1.527583 4.384959 0.000000 2.854288 3.144710 4.210348 7.356170 9.409208 8.117998 1.525089 3.552621 2.592601 0.000000 2.851551 3.116767 4.091274 4.282580 6.176444 4.855612 3.892600 1.405245 5.260325 3.781321 0.000000 2.839990 4.093949 3.094567 4.845847 5.714269 4.331408 3.857748 1.403570 5.033062 4.564233 2.474853 0.000000 4.685869 5.394116 5.375208 2.428065 3.776471 2.445316 5.607570 2.787610 7.011879 5.723411 2.456710 2.458693 0.000000 4.162711 4.503464 5.212055 2.892263 4.907673 3.669985 5.100783 2.411677 6.532431 4.935577 1.410639 2.840941 1.418742 0.000000 4.156738 5.222841 4.478751 3.669741 4.312139 2.942653 5.080562 2.412370 6.357575 5.560527 2.841444 1.412970 1.420285 2.456409 0.000000 9.077035 10.008925 9.266573 4.025145 1.488628 2.449083 9.847846 7.268387 11.163628 10.133125 7.187357 6.303585 4.731048 6.009479 4.924751 0.000000 6.200992 6.844657 6.855285 1.261722 2.451992 1.397076 7.044782 4.302545 8.477353 7.057348 3.817701 3.868662 1.516546 2.506272 2.580435 3.569202 0.000000 8.944297 9.988983 9.212018 4.022045 2.482818 3.026505 9.405466 7.169131 10.737088 9.638188 7.138313 6.197435 4.757802 6.018517 4.876275 1.540426 3.714784 0.000000 10.559223 11.422408 10.760199 5.022429 2.441473 3.740311 11.359254 8.730944 12.690575 11.590201 8.553341 7.810755 6.111270 7.304371 6.422786 1.541245 4.811922 2.554361 0.000000 2.457864 3.757967 3.073772 7.206077 8.688663 7.380207 1.104617 3.036810 2.199547 2.211552 3.974925 3.402499 5.230379 4.980851 4.548151 9.155667 6.607839 8.619380 10.680461 0.000000 3.830781 4.536172 4.151843 9.649284 11.229037 9.902948 2.159159 5.215028 1.106313 2.921751 6.048511 5.774502 7.691830 7.251345 7.032768 11.699994 9.105213 11.143843 13.228552 2.554152 0.000000 3.059657 3.214773 3.537932 9.551018 11.205458 9.824649 2.182914 4.798539 1.104195 2.804754 5.506802 5.649103 7.511646 6.863361 6.981544 11.861243 8.995656 11.512175 13.371817 3.115395 1.791126 0.000000 2.897094 3.821290 2.621073 9.346082 10.608719 9.238948 2.183824 4.499504 1.103660 3.531970 5.581027 4.921592 7.134785 6.819871 6.300134 11.083276 8.613127 10.721427 12.618488 2.535693 1.793482 1.794295 0.000000 3.858785 4.175014 5.060262 8.059773 10.160354 8.914059 2.157076 4.559190 2.828060 1.106413 4.786659 5.445943 6.573026 5.839712 6.395156 10.809612 7.835724 10.184978 12.261265 2.644813 2.723511 3.081057 3.863736 0.000000 2.964177 2.653097 4.404269 7.781273 9.915938 8.607879 2.172636 3.895620 2.875812 1.104800 3.942556 5.097171 6.167443 5.197724 6.118736 10.753711 7.516525 10.371257 12.186138 3.108252 3.353909 2.648544 3.828538 1.790713 0.000000 3.087686 3.427319 4.556149 6.346210 8.522497 7.278222 2.197572 3.145151 3.547734 1.103917 3.098250 4.147478 4.898959 4.075927 4.922344 9.283004 6.143033 8.770632 10.705541 2.507786 3.892078 3.845067 4.368591 1.786439 1.796164 0.000000 2.952350 2.650950 4.408523 4.982040 7.084588 5.809950 3.908521 2.172553 5.185041 3.498851 1.095086 3.454865 3.460376 2.196687 3.935564 8.170208 4.702214 8.128060 9.489557 4.265173 5.983884 5.225766 5.647241 4.515863 3.377125 2.895839 0.000000 2.933968 4.404925 2.626601 5.815506 6.368936 5.032027 3.843231 2.171414 4.770075 4.863407 3.455570 1.095182 3.462789 3.935498 2.198524 6.770755 4.774341 6.635502 8.291286 3.278008 5.484155 5.483897 4.441967 5.670528 5.447337 4.654848 4.339345 0.000000 8.902705 9.918320 8.895894 4.711804 2.156421 2.700772 9.757741 7.185554 10.984231 10.207111 7.295625 6.087519 4.889289 6.249346 4.792717 1.120775 3.989204 2.172730 2.171844 9.041510 11.547545 11.704318 10.794799 10.914258 10.834454 9.442634 8.325552 6.401086 0.000000 5.038188 5.120390 6.198970 2.582182 4.979985 3.940475 5.896129 3.417422 7.340180 5.494112 2.186840 3.934980 2.165000 1.094466 3.437416 6.216630 2.661072 6.266690 7.365988 5.855563 8.031087 7.586766 7.721269 6.345928 5.652784 4.560556 2.556373 5.029755 6.615674 0.000000 5.007280 6.193783 5.062615 3.990836 3.933682 2.703020 5.836071 3.405101 7.031986 6.437732 3.937103 2.167323 2.191678 3.453680 1.096011 4.250814 2.821906 4.193020 5.776979 5.165731 7.646378 7.744914 6.864968 7.202677 7.073503 5.831095 5.031313 2.524053 3.963049 4.344874 0.000000 8.821218 9.441378 9.160400 3.366074 1.029172 2.032983 9.889140 6.980178 11.241056 10.041314 6.610459 6.299051 4.330692 5.335372 4.941410 2.129446 3.041401 3.389806 2.550861 9.403850 11.917864 11.769136 11.218870 10.847828 10.464277 9.164247 7.456362 6.969547 2.635700 5.308309 4.633284 0.000000 9.650722 10.795247 9.798565 5.113916 3.444727 4.013267 10.023779 7.949460 11.293404 10.341122 8.044705 6.879964 5.701771 6.998604 5.634104 2.187688 4.768973 1.105203 2.832406 9.164581 11.642527 12.129000 11.221955 10.833165 11.133131 9.518275 9.059668 7.180119 2.490618 7.310396 4.825367 4.261804 0.000000 9.347195 10.296139 9.784399 3.768669 2.744980 3.426508 9.716089 7.533111 11.110983 9.780640 7.323705 6.714866 5.015161 6.121329 5.385784 2.179134 3.821633 1.103741 2.785648 8.967728 11.483774 11.855305 11.197998 10.281441 10.498379 8.841918 8.238342 7.268839 3.093134 6.197338 4.875664 3.596354 1.800618 0.000000 7.941051 9.046054 8.214026 3.678793 2.736699 2.725489 8.334106 6.208331 9.653401 8.605356 6.272084 5.215567 3.978236 5.259303 3.953834 2.195430 3.200286 1.104744 3.517597 7.528012 10.046161 10.446617 9.641460 9.142912 9.368231 7.769602 7.284720 5.634584 2.542393 5.637683 3.278149 3.746493 1.789837 1.785424 0.000000 10.839011 11.624178 10.984441 5.447445 2.721122 3.999037 11.807868 9.030568 13.114393 12.072565 8.834923 8.134496 6.441325 7.594955 6.769029 2.205793 5.171281 3.524775 1.107212 11.186903 13.723635 13.745541 13.001739 12.812134 12.599114 11.210140 9.746708 8.612841 2.519759 7.634937 6.155197 2.410245 3.835758 3.815880 4.375945 0.000000 11.223444 12.187535 11.333303 5.939154 3.411207 4.598307 11.937134 9.435460 13.230346 12.234279 9.365687 8.420765 6.909129 8.164635 7.067246 2.184035 5.687147 2.792041 1.103541 11.187671 13.717649 13.970396 13.116128 12.858272 12.892310 11.374483 10.338777 8.798485 2.515232 8.295184 6.307240 3.612983 2.619717 3.112488 3.819613 1.786058 0.000000 10.893240 11.675317 11.246471 4.802793 2.679431 4.050008 11.618414 9.021630 13.009815 11.708020 8.692323 8.221620 6.299346 7.370546 6.811116 2.181758 4.876810 2.816522 1.104463 10.969212 13.522298 13.665445 13.027349 12.345216 12.288317 10.762749 9.565237 8.804741 3.094475 7.283484 6.289173 2.770341 3.217656 2.595100 3.813497 1.794431 1.792257 0.000000 6.570674 7.418888 6.727330 3.245773 2.113434 1.029905 7.673551 4.811666 8.931116 8.072316 4.832551 3.905787 2.558060 3.854308 2.603529 2.811984 2.095332 3.492149 4.152925 7.144685 9.628345 9.515739 8.804444 8.912288 8.555228 7.335803 5.836764 4.459869 2.632763 4.338949 2.192313 2.555310 4.319452 4.126780 3.090653 4.287178 4.905406 4.679747 0.000000 0.8937610 0.1132403 0.1104609 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= 228 228 228 228 228 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 10214 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1238.48090710677 -1237.98955675814 0.491350348635 -1238.71173845720 -0.722181699065 -1239.08658519950 -0.374846742298 -1239.13456248705 -0.047977287554 -1239.19631404071 -0.061751553658 -1239.20099596927 -0.004681928560 -1239.20234939014 -0.001353420868 -1239.20246868778 -0.000119297642 -1239.20248081812 -0.000012130340 -1239.20248276611 -0.000001947991 -1239.20245364759 0.000029118523 -1239.20245371102 -0.000000063433 -1239.20245384645 -0.000000135425 -1239.20245396700 -0.000000120556 -1239.20245399853 -0.000000031522 -1239.20245399972 -0.000000001193 -1239.20245399981 -0.000000000088 -1239.20245399986 -0.000000000049 -1239.20245399987 -0.000000000009 -1239.20245400 20 1.236495219952e+03 -6.126003382293e+03 2.041014388682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22666785e+00 1.41555658e+00 -8.48774378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.069590643 -0.003183804 -0.095404642 -0.086303548 -0.157608854 0.066245349 -0.018564231 0.165805700 0.093520328 0.011536219 -0.024523005 -0.013661766 0.009055845 -0.007725389 0.004731256 -0.021964995 -0.011409609 -0.000286388 -0.017998797 0.004968731 -0.061808294 0.028746780 -0.003693794 -0.005286535 -0.007729210 0.004156716 0.008174300 0.004169316 -0.004453126 -0.007591068 0.001968578 -0.016450309 -0.001385264 0.004030917 0.015484375 -0.000600105 -0.003274795 0.010655242 0.008150314 -0.004971552 -0.012449991 -0.000671227 -0.006433511 0.012105370 0.001949095 0.014495445 0.006227353 -0.018563340 0.019685055 0.005674928 0.003626760 -0.000428357 0.003869656 -0.005990315 0.003878965 -0.001294466 0.001201150 0.005631722 0.004547928 0.001821663 0.000917611 0.000165212 -0.005776696 -0.002826752 -0.005346322 0.001730774 -0.001435083 0.005183573 0.003522677 -0.003623137 0.002162238 -0.003985437 -0.003720864 -0.004023385 0.003996082 0.007081009 -0.002098092 -0.000513373 -0.007007109 -0.001931202 0.002327456 -0.006027599 0.004975136 0.002524079 -0.003062650 0.014245830 0.005683852 0.006087660 -0.002651888 -0.001520699 0.005649139 0.002829893 -0.001024782 0.010667398 -0.009305844 0.009071351 0.003612553 0.005244103 -0.001753654 0.000567535 -0.005869017 0.000052892 -0.006222892 -0.000167697 0.000207776 0.003775199 -0.001077576 0.007089481 0.001817196 0.004965445 -0.001832272 -0.000582335 -0.004984513 -0.002562100 -0.010787367 0.006980453 0.004591320 0.165805700 0.028920284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.29288925416 -1239.29290969569 -0.000020441533 -1239.29290789699 0.000001798703 -1239.29290995607 -0.000002059087 -1239.29290999558 -0.000000039503 -1239.29291000188 -0.000000006299 -1239.29291000598 -0.000000004106 -1239.29291000625 -0.000000000265 -1239.29291000624 0.000000000004 -1239.29291000629 -0.000000000047 -1239.29291001 10 1.234095114383e+03 -5.990846858598e+03 1.975431718680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 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 -88.274940 -18.753934 -18.753285 -18.741402 -14.061281 -14.029549 -10.012451 -9.966628 -9.964057 -9.948472 -9.947360 -9.944359 -9.943956 -9.941569 -9.935538 -9.911922 -9.907013 -9.898618 -9.887849 -7.867716 -5.887785 -5.885945 -5.884084 -0.961654 -0.953155 -0.908673 -0.864462 -0.816712 -0.778867 -0.753824 -0.726835 -0.711283 -0.689544 -0.645873 -0.641980 -0.628741 -0.584445 -0.581825 -0.546460 -0.542826 -0.533522 -0.512855 -0.488633 -0.465113 -0.453346 -0.441237 -0.431674 -0.429846 -0.422117 -0.408748 -0.407267 -0.393556 -0.381256 -0.376065 -0.370520 -0.361949 -0.360585 -0.359775 -0.352658 -0.345726 -0.341878 -0.335371 -0.333496 -0.331527 -0.327751 -0.314902 -0.309172 -0.262655 -0.260127 -0.240876 -0.236475 -0.230792 -0.228627 -0.222328 -0.209975 -0.199438 -0.096609 -0.071920 -0.071068 -0.027891 -0.009996 0.004397 0.013167 0.045940 0.053679 0.074451 0.078671 0.090637 0.093977 0.095801 0.099363 0.101599 0.106773 0.117803 0.129624 0.136917 0.138431 0.143194 0.147715 0.149900 0.153729 0.160982 0.164862 0.168744 0.174287 0.174657 0.180204 0.185613 0.188342 0.193859 0.198098 0.208154 0.215919 0.227564 0.241965 0.246129 0.258462 0.265440 0.269255 0.274676 0.275747 0.278403 0.292546 0.298233 0.303732 0.312826 0.316452 0.319427 0.323553 0.328554 0.332356 0.340065 0.343188 0.354748 0.358212 0.365293 0.380848 0.382345 0.384006 0.397417 0.398902 0.408847 0.415990 0.423961 0.429448 0.431384 0.443991 0.451324 0.459011 0.479945 0.501737 0.507169 0.511299 0.559376 0.561753 0.581986 0.591969 0.599853 0.607390 0.610108 0.635386 0.652878 0.655142 0.669193 0.697119 0.711047 0.733436 0.743277 0.767252 0.781563 0.794084 0.797138 0.807424 0.821828 0.840912 0.844718 0.870211 0.879728 0.884452 0.900399 0.922505 0.932107 0.942605 0.955975 0.963115 0.979883 0.987462 1.003913 1.019397 1.028336 1.031369 1.046807 1.055131 1.069153 1.076090 1.085011 1.086515 1.103286 1.122934 1.131994 1.137961 1.149284 1.165386 1.216814 1.226149 1.234448 1.247274 1.273710 1.366877 1.398915 1.412267 1.442988 1.454884 1.513195 1.693390 5.092369 5.173033 5.189954 7.416736 22.259529 22.466748 22.484018 22.490015 22.547782 22.553711 22.608573 22.618111 22.621511 22.631205 22.634052 22.695805 22.754654 31.435269 31.485167 41.432315 41.449987 41.554680 191.664067 121.097818 29.119562 29.119576 29.117383 22.046814 22.049519 15.956801 15.958128 15.953387 15.961128 15.954112 15.954475 15.954613 15.954350 15.954309 15.956402 15.956328 15.956570 15.956633 18.404850 17.466862 17.472432 17.475629 2.330614 2.574614 2.250782 2.838617 1.557206 1.804622 1.534496 1.680362 1.630405 1.673664 1.450894 2.190680 1.383046 1.642274 1.647132 1.632653 1.447334 1.603706 1.337677 1.485814 1.501542 1.181841 1.407317 1.792359 1.102677 1.370758 1.150919 1.141885 1.503353 1.947298 1.481868 1.641997 1.393514 1.192245 1.388770 1.481136 1.238263 1.436750 1.326406 1.431351 1.310403 1.183338 1.189014 1.211321 1.286529 1.226500 2.138490 2.044987 2.261624 2.321572 2.121381 2.372666 1.773207 1.718482 2.150375 2.260197 2.349846 2.645491 2.394474 2.702617 1.460343 1.642591 1.528683 1.249960 1.250907 1.238332 1.183553 1.143984 1.185856 1.210507 1.746962 1.218817 1.348678 1.215876 1.237459 1.168942 1.294248 1.494078 1.285473 1.294919 1.242753 1.171365 1.209126 1.248816 1.077456 1.161438 1.038194 1.153161 1.335169 1.656222 1.722838 1.347713 1.347693 1.505093 1.512598 1.623304 1.576072 1.417514 1.570118 1.759002 1.561200 1.386723 1.380640 1.783744 1.455854 1.626002 1.756685 1.400269 1.462429 1.812254 1.714758 1.693317 1.796434 2.353785 2.282718 1.410714 2.026838 1.855630 2.449888 2.136528 2.197040 2.353657 2.231477 2.331954 2.366941 1.973494 1.810511 2.378546 2.672112 2.140452 2.298568 2.220382 2.708584 2.737994 2.937821 2.299064 2.298946 2.146718 2.115378 2.369561 2.438292 2.486630 2.554494 2.438006 2.493618 2.711235 2.717342 2.533410 2.687143 2.674248 2.606309 2.721987 2.766314 2.809180 2.703478 2.741238 2.803312 2.878665 2.981748 3.037766 2.966868 3.102744 3.003573 2.977880 2.916904 2.888163 3.066738 2.992323 2.685789 3.024884 2.682619 2.589442 2.602774 2.628174 2.738267 2.656004 2.709149 2.675197 2.760842 2.645939 2.638666 2.803789 2.708018 2.800150 2.909606 3.143202 4.002481 3.838650 3.556408 3.309334 4.658478 5.145715 13.874987 13.879234 13.816867 29.766490 57.409828 57.415232 57.409595 57.414997 57.407922 57.402475 57.395007 57.381688 57.384691 57.385748 57.386140 57.397255 57.383616 80.094518 80.049464 105.856772 105.853914 105.844436 495.410684 1.234095114383D+03 PT3829.800S Mon May 1 19:53:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.082675 -0.584889 -0.591828 -0.222803 -0.185829 -0.448173 -0.322166 -0.116419 -0.665691 -0.689622 -0.231556 -0.279935 0.351780 -0.383339 -0.375717 -0.065408 0.184681 -0.680517 -0.706833 0.271787 0.225553 0.249228 0.259206 0.235501 0.254141 0.248191 0.294557 0.287096 0.180643 0.285650 0.239633 0.263918 0.211888 0.250199 0.216920 0.204905 0.217364 0.243232 0.291974 0.00000 -14.02955 -10.01245 -9.96663 -9.96406 -9.94847 -9.94736 -9.94436 -9.94396 -9.94157 -9.93554 -9.91192 -9.90701 -9.89862 -9.88785 -7.86772 -5.88778 -5.88595 -5.88408 -0.96165 -0.95315 -0.90867 -0.86446 -0.81671 -0.77887 -0.75382 -0.72684 -0.71128 -0.68954 -0.64587 -0.64198 -0.62874 -0.58444 -0.58183 -0.54646 -0.54283 -0.53352 -0.51286 -0.48863 -0.46511 -0.45335 -0.44124 -0.43167 -0.42985 -0.42212 -0.40875 -0.40727 -0.39356 -0.38126 -0.37606 -0.37052 -0.36195 -0.36058 -0.35977 -0.35266 -0.34573 -0.34188 -0.33537 -0.33350 -0.33153 -0.32775 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1S 2S 39 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74105 1.22735 0.97811 1.00510 1.12920 0.63258 1.79700 1.79586 1.79842 0.20979 0.20804 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H H H H H H H H H H H H H H H H 0.884370 -0.555341 -0.561827 -0.230217 -0.251558 -0.416317 -0.259657 -0.063820 -0.653717 -0.658340 -0.249130 -0.271152 0.299752 -0.360649 -0.358838 -0.043570 0.178795 -0.649463 -0.704571 0.264529 0.222950 0.242935 0.269188 0.229184 0.262612 0.239484 0.291961 0.289210 0.182518 0.282303 0.244013 0.284537 0.204047 0.237241 0.216535 0.207516 0.220711 0.238634 0.295143 0.00000 1.25012726e+00 1.29413278e+00 -9.86273757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1775 3.2894 -2.5069 5.2154 -115.6109 -126.6434 -125.2291 13.6824 34.1331 -4.9743 6.8835 -4.1489 -2.7346 13.6824 34.1331 -4.9743 177.3975 -17.5556 2.1170 27.0835 53.9040 -69.4130 44.5822 -6.0173 0.0632 -3.1556 -10532.0756 -998.4002 -738.1828 24.0634 601.0455 -2.4644 -25.0741 54.0319 -3.5519 -2154.4991 -1982.7104 -313.0867 -73.4375 52.1312 -23.1997 0 -1239.29291 5.849E-9 2.337E-5 5.1177461,-3.0846227,-2.0331234,10.1724953,25.3771139,-3.6982662 C01 [X(C13H20N2O3S1)] 1.2501273 1.2941328 -0.9862738 @ 0.000082709 -0.000039210 -0.000026604 -0.000010953 -0.000028028 0.000003826 -0.000000621 0.000042820 0.000018900 0.000008884 -0.000011085 -0.000009947 0.000067664 -0.000068308 -0.000050419 -0.000068605 0.000013740 0.000026633 -0.000029737 0.000016872 -0.000011388 -0.000108213 0.000031148 0.000026070 0.000013421 0.000030984 0.000017093 -0.000032356 -0.000001931 0.000001752 0.000031888 -0.000000624 -0.000009931 0.000049135 -0.000004703 0.000000011 0.000056235 -0.000026674 -0.000006090 -0.000020843 0.000003460 -0.000008757 -0.000037146 0.000008968 0.000007162 0.000013713 0.000037841 -0.000009911 -0.000044439 0.000015412 0.000000809 -0.000007945 -0.000003246 0.000011058 -0.000003075 -0.000009407 -0.000015490 0.000006797 -0.000001908 -0.000012756 -0.000000698 -0.000004082 -0.000003474 -0.000007270 0.000004423 0.000002876 0.000002215 -0.000005193 0.000006085 0.000010742 0.000017037 -0.000005479 0.000013450 0.000003153 -0.000003756 0.000007573 -0.000002522 0.000000759 -0.000000677 -0.000004510 -0.000001925 -0.000004774 -0.000000252 0.000003070 0.000003352 0.000000369 0.000008922 -0.000002270 -0.000001512 -0.000004387 -0.000002664 0.000001811 0.000000191 -0.000002123 0.000010927 0.000031794 0.000004292 -0.000002575 0.000004782 -0.000000792 -0.000002305 -0.000001457 -0.000000439 0.000001271 -0.000001111 0.000003988 -0.000011131 0.000004549 -0.000000977 0.000000290 0.000006682 -0.000000249 -0.000004535 0.000002774 0.000010810 -0.000006784 -0.000002917 264.21569999999986 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030341 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9262.inp" -scrdir="/scratch/" chk=000030341-Freq.chk nprocshared=8 mem=31GB #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 000030341 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000027 0.021502 0.006650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.259216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.0271387762 238 548 238 76 76 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640421 0.000000 1.641461 2.870899 0.000000 6.909612 7.393093 7.765984 0.000000 8.333504 9.075311 8.689464 2.859073 0.000000 6.931065 7.696042 7.297379 2.352174 1.407744 0.000000 2.004178 2.946444 2.933963 7.588488 9.246237 7.900728 0.000000 1.898912 2.851160 2.843669 5.043935 6.470042 5.076336 3.113549 0.000000 2.821390 3.517478 3.160579 9.079651 10.614305 9.251597 1.527583 4.384959 0.000000 2.854288 3.144709 4.210347 7.356170 9.409207 8.117998 1.525089 3.552620 2.592600 0.000000 2.851550 3.116766 4.091273 4.282581 6.176444 4.855612 3.892600 1.405244 5.260325 3.781320 0.000000 2.839990 4.093949 3.094567 4.845846 5.714269 4.331408 3.857748 1.403570 5.033062 4.564233 2.474853 0.000000 4.685868 5.394115 5.375208 2.428065 3.776471 2.445316 5.607570 2.787610 7.011879 5.723410 2.456710 2.458693 0.000000 4.162710 4.503463 5.212054 2.892263 4.907673 3.669985 5.100783 2.411676 6.532431 4.935577 1.410639 2.840940 1.418742 0.000000 4.156738 5.222841 4.478751 3.669740 4.312138 2.942653 5.080562 2.412371 6.357575 5.560527 2.841444 1.412971 1.420285 2.456408 0.000000 9.077035 10.008925 9.266573 4.025146 1.488629 2.449083 9.847846 7.268387 11.163628 10.133125 7.187357 6.303585 4.731048 6.009479 4.924751 0.000000 6.200992 6.844657 6.855285 1.261722 2.451991 1.397076 7.044782 4.302545 8.477353 7.057348 3.817701 3.868662 1.516547 2.506272 2.580434 3.569202 0.000000 8.944297 9.988982 9.212018 4.022046 2.482819 3.026505 9.405465 7.169131 10.737087 9.638188 7.138314 6.197435 4.757802 6.018517 4.876274 1.540426 3.714784 0.000000 10.559223 11.422408 10.760199 5.022429 2.441473 3.740311 11.359254 8.730944 12.690575 11.590201 8.553341 7.810754 6.111271 7.304371 6.422785 1.541245 4.811922 2.554362 0.000000 2.457864 3.757967 3.073772 7.206076 8.688663 7.380207 1.104617 3.036810 2.199547 2.211551 3.974924 3.402500 5.230379 4.980851 4.548152 9.155667 6.607839 8.619380 10.680461 0.000000 3.830781 4.536172 4.151843 9.649283 11.229036 9.902947 2.159159 5.215028 1.106313 2.921750 6.048511 5.774502 7.691830 7.251345 7.032768 11.699994 9.105212 11.143842 13.228552 2.554151 0.000000 3.059657 3.214773 3.537932 9.551019 11.205458 9.824650 2.182914 4.798539 1.104195 2.804754 5.506802 5.649104 7.511646 6.863361 6.981545 11.861244 8.995657 11.512175 13.371817 3.115395 1.791127 0.000000 2.897095 3.821290 2.621074 9.346082 10.608719 9.238948 2.183824 4.499504 1.103660 3.531970 5.581027 4.921593 7.134785 6.819871 6.300135 11.083277 8.613128 10.721428 12.618488 2.535693 1.793482 1.794294 0.000000 3.858785 4.175014 5.060262 8.059773 10.160354 8.914059 2.157076 4.559189 2.828060 1.106413 4.786660 5.445944 6.573026 5.839712 6.395156 10.809613 7.835724 10.184978 12.261265 2.644813 2.723510 3.081057 3.863736 0.000000 2.964177 2.653097 4.404269 7.781272 9.915938 8.607879 2.172637 3.895620 2.875812 1.104800 3.942556 5.097172 6.167442 5.197724 6.118736 10.753711 7.516525 10.371257 12.186138 3.108252 3.353910 2.648546 3.828539 1.790714 0.000000 3.087686 3.427318 4.556149 6.346209 8.522497 7.278223 2.197572 3.145151 3.547734 1.103917 3.098250 4.147478 4.898959 4.075927 4.922345 9.283004 6.143033 8.770632 10.705542 2.507786 3.892077 3.845067 4.368591 1.786439 1.796163 0.000000 2.952351 2.650950 4.408524 4.982039 7.084588 5.809949 3.908521 2.172553 5.185042 3.498851 1.095086 3.454866 3.460376 2.196686 3.935564 8.170208 4.702213 8.128060 9.489556 4.265174 5.983884 5.225767 5.647242 4.515864 3.377126 2.895839 0.000000 2.933968 4.404925 2.626601 5.815506 6.368935 5.032027 3.843231 2.171415 4.770075 4.863407 3.455569 1.095182 3.462789 3.935498 2.198525 6.770755 4.774341 6.635502 8.291286 3.278009 5.484154 5.483897 4.441967 5.670529 5.447338 4.654849 4.339345 0.000000 8.902705 9.918319 8.895894 4.711804 2.156421 2.700772 9.757741 7.185555 10.984231 10.207111 7.295625 6.087519 4.889290 6.249346 4.792716 1.120775 3.989204 2.172731 2.171844 9.041510 11.547545 11.704318 10.794799 10.914259 10.834454 9.442634 8.325552 6.401086 0.000000 5.038188 5.120389 6.198970 2.582182 4.979984 3.940475 5.896129 3.417421 7.340180 5.494112 2.186840 3.934980 2.165000 1.094466 3.437416 6.216630 2.661072 6.266690 7.365988 5.855563 8.031086 7.586767 7.721269 6.345928 5.652784 4.560556 2.556372 5.029755 6.615674 0.000000 5.007280 6.193783 5.062616 3.990836 3.933681 2.703020 5.836071 3.405102 7.031986 6.437732 3.937103 2.167324 2.191679 3.453680 1.096012 4.250814 2.821906 4.193020 5.776978 5.165731 7.646378 7.744915 6.864969 7.202677 7.073504 5.831096 5.031314 2.524053 3.963049 4.344874 0.000000 8.821218 9.441378 9.160400 3.366075 1.029172 2.032983 9.889140 6.980178 11.241056 10.041314 6.610460 6.299050 4.330693 5.335372 4.941410 2.129446 3.041401 3.389807 2.550861 9.403850 11.917864 11.769136 11.218870 10.847828 10.464276 9.164248 7.456362 6.969547 2.635700 5.308309 4.633284 0.000000 9.650723 10.795247 9.798565 5.113916 3.444727 4.013267 10.023779 7.949461 11.293404 10.341123 8.044706 6.879964 5.701771 6.998605 5.634103 2.187687 4.768974 1.105203 2.832406 9.164581 11.642527 12.129001 11.221955 10.833165 11.133131 9.518275 9.059669 7.180120 2.490618 7.310397 4.825367 4.261804 0.000000 9.347195 10.296139 9.784400 3.768670 2.744980 3.426508 9.716089 7.533111 11.110983 9.780641 7.323705 6.714866 5.015162 6.121329 5.385783 2.179134 3.821634 1.103741 2.785648 8.967729 11.483774 11.855306 11.197999 10.281442 10.498379 8.841919 8.238342 7.268839 3.093134 6.197339 4.875664 3.596354 1.800618 0.000000 7.941051 9.046053 8.214026 3.678794 2.736699 2.725489 8.334106 6.208331 9.653401 8.605356 6.272084 5.215567 3.978236 5.259304 3.953833 2.195430 3.200286 1.104744 3.517597 7.528012 10.046161 10.446618 9.641461 9.142913 9.368231 7.769602 7.284720 5.634585 2.542393 5.637683 3.278148 3.746494 1.789838 1.785425 0.000000 10.839010 11.624177 10.984441 5.447445 2.721122 3.999037 11.807868 9.030568 13.114392 12.072565 8.834923 8.134496 6.441325 7.594955 6.769028 2.205793 5.171280 3.524775 1.107211 11.186902 13.723635 13.745541 13.001739 12.812134 12.599114 11.210140 9.746707 8.612841 2.519759 7.634937 6.155196 2.410245 3.835758 3.815880 4.375945 0.000000 11.223444 12.187535 11.333304 5.939155 3.411207 4.598307 11.937134 9.435461 13.230346 12.234279 9.365687 8.420765 6.909130 8.164636 7.067245 2.184036 5.687147 2.792042 1.103542 11.187671 13.717649 13.970397 13.116129 12.858273 12.892310 11.374483 10.338777 8.798485 2.515232 8.295185 6.307240 3.612984 2.619716 3.112488 3.819613 1.786059 0.000000 10.893239 11.675316 11.246471 4.802794 2.679431 4.050008 11.618414 9.021630 13.009814 11.708019 8.692323 8.221620 6.299346 7.370546 6.811115 2.181757 4.876810 2.816522 1.104463 10.969211 13.522297 13.665445 13.027349 12.345216 12.288316 10.762749 9.565236 8.804741 3.094475 7.283484 6.289172 2.770341 3.217655 2.595100 3.813497 1.794430 1.792257 0.000000 6.570673 7.418887 6.727330 3.245774 2.113434 1.029906 7.673551 4.811666 8.931115 8.072316 4.832551 3.905786 2.558060 3.854308 2.603528 2.811985 2.095332 3.492150 4.152925 7.144685 9.628344 9.515739 8.804444 8.912288 8.555228 7.335803 5.836763 4.459869 2.632763 4.338949 2.192313 2.555311 4.319453 4.126781 3.090653 4.287178 4.905406 4.679747 0.000000 C13H20N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 AuxInfo=1/0/N:18,19,9,10,14,15,11,12,16,7,13,8,17,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:39SO1O1O1NNCC3CCC3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s1;s7;s7;s8;s8;;s11s13;s12s13;s5;s4s6s13;s16;s16;s7;s9;s9;s9;s10;s10;s10;s11;s12;s16;s14;s15;s5;s18;s18;s18;s19;s19;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8937610 0.1132403 0.1104610 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= 12561 NPrTT= 62586 LenC2= 10214 LenP2D= 31514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1238.53741484773 -1238.61280015235 -0.075385304617 -1238.49730236594 0.115497786411 -1237.10260331330 1.394699052633 -1237.10269978006 -0.000096466759 -1237.36267373175 -0.259973951688 -1234.84621587573 2.516457856018 -1235.19478971307 -0.348573837336 -1238.70816639225 -3.513376679185 -1232.07604730137 6.632119090885 -1238.59477342177 -6.518726120396 -1238.99714028993 -0.402366868164 -1239.21250914781 -0.215368857881 -1239.26105407870 -0.048544930884 -1239.28902509504 -0.027971016343 -1239.29222160710 -0.003196512066 -1239.29281181584 -0.000590208736 -1239.29289941637 -0.000087600532 -1239.29290872299 -0.000009306620 -1239.29291219138 -0.000003468388 -1239.29291287021 -0.000000678829 -1239.29291313503 -0.000000264824 -1239.29291316056 -0.000000025527 -1239.29291316201 -0.000000001454 -1239.29291316223 -0.000000000215 -1239.29291316226 -0.000000000029 -1239.29291316 26 1.234095117201e+03 -5.990846929910e+03 1.975431760771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477589. IVT= 192288 IEndB= 192288 NGot= 4160749568 MDV= 3756097820 LenX= 3756097820 LenY= 3756040735 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296904. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.04D+02 7.70D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.35D+02 3.63D+00. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.57D-01 1.07D-01. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.67D-04 2.03D-03. 75 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 3.30D-08 1.69D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.76D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 8.61D-16 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.087 2.446 177.674 -7.604 5.199 138.154 411.933 -5.993 428.140 5.551 27.122 257.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2111.700S Mon May 1 19:58:52 2017 -88.27494 -18.75393 -18.75328 -18.74140 -14.06128 -14.02955 -10.01245 -9.96663 -9.96406 -9.94847 -9.94736 -9.94436 -9.94396 -9.94157 -9.93554 -9.91192 -9.90701 -9.89862 -9.88785 -7.86771 -5.88778 -5.88594 -5.88408 -0.96165 -0.95315 -0.90867 -0.86446 -0.81671 -0.77887 -0.75382 -0.72684 -0.71128 -0.68954 -0.64587 -0.64198 -0.62874 -0.58444 -0.58183 -0.54646 -0.54283 -0.53352 -0.51286 -0.48863 -0.46511 -0.45335 -0.44124 -0.43167 -0.42985 -0.42212 -0.40875 -0.40727 -0.39356 -0.38126 -0.37607 -0.37052 -0.36195 -0.36059 -0.35977 -0.35266 -0.34573 -0.34188 -0.33537 -0.33350 -0.33153 -0.32775 -0.31490 -0.30917 -0.26265 -0.26013 -0.24088 -0.23648 -0.23079 -0.22863 -0.22233 -0.20997 -0.19944 -0.09661 -0.07192 -0.07107 -0.02789 -0.01000 0.00440 0.01316 0.04594 0.05368 0.07445 0.07867 0.09064 0.09398 0.09580 0.09936 0.10160 0.10677 0.11780 0.12962 0.13692 0.13843 0.14319 0.14772 0.14990 0.15373 0.16098 0.16486 0.16874 0.17429 0.17466 0.18020 0.18561 0.18834 0.19386 0.19810 0.20815 0.21592 0.22756 0.24197 0.24612 0.25846 0.26544 0.26926 0.27467 0.27575 0.27840 0.29254 0.29824 0.30373 0.31283 0.31645 0.31943 0.32355 0.32855 0.33235 0.34007 0.34318 0.35474 0.35821 0.36530 0.38085 0.38234 0.38400 0.39742 0.39890 0.40884 0.41598 0.42396 0.42945 0.43138 0.44399 0.45132 0.45902 0.47995 0.50174 0.50716 0.51129 0.55938 0.56176 0.58198 0.59197 0.59985 0.60739 0.61012 0.63540 0.65288 0.65515 0.66919 0.69712 0.71105 0.73343 0.74328 0.76725 0.78156 0.79408 0.79714 0.80742 0.82182 0.84091 0.84471 0.87021 0.87973 0.88445 0.90040 0.92250 0.93211 0.94260 0.95597 0.96312 0.97988 0.98746 1.00391 1.01940 1.02832 1.03138 1.04681 1.05513 1.06915 1.07609 1.08501 1.08652 1.10328 1.12293 1.13199 1.13796 1.14928 1.16539 1.21681 1.22615 1.23445 1.24728 1.27371 1.36688 1.39892 1.41227 1.44299 1.45488 1.51319 1.69340 5.09237 5.17303 5.18995 7.41674 22.25953 22.46675 22.48402 22.49002 22.54778 22.55371 22.60857 22.61811 22.62151 22.63121 22.63405 22.69580 22.75465 31.43527 31.48517 41.43231 41.44999 41.55468 191.66407 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.884348 -0.555341 -0.561817 -0.230249 -0.251543 -0.416361 -0.259604 -0.063763 -0.653744 -0.658396 -0.249155 -0.271187 0.299716 -0.360667 -0.358824 -0.043577 0.178882 -0.649470 -0.704574 0.264522 0.222954 0.242943 0.269191 0.229195 0.262624 0.239491 0.291962 0.289223 0.182522 0.282316 0.244015 0.284533 0.204050 0.237240 0.216536 0.207517 0.220710 0.238635 0.295149 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 S O O O N N C C C C C C C C C C C C C 0.884348 -0.555341 -0.561817 -0.230249 0.032990 -0.121212 0.004918 -0.063763 0.081344 0.072913 0.042806 0.018036 0.299716 -0.078351 -0.114809 0.138944 0.178882 0.008356 -0.037712 0.00000 1.26249672e+00 -1.24721180e+00 1.03002087e+00 2.86086940e+02 2.44586384e+00 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