Gaussian 09 GINC-KIMIK2029 CBGUSER 000234129 EM64L-G09RevD.01 18-Dec-2017 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 256.23499999999984 0 1 AuxInfo=1/0/N:8,9,18,19,14,16,15,17,10,12,11,13,5,6,7,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.1,18.1/rA:37SO1O1CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1607.inp" -scrdir="/scratch/" chk=000234129.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 000234129 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 16 16 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 20 8 9 21 10 12 11 13 22 23 24 25 26 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 36 37 1.4573 1.4499 1.7984 1.7857 1.5039 1.5086 1.1267 1.5247 1.5221 1.1213 1.4046 1.404 1.4052 1.4028 1.0977 1.1002 1.1013 1.1 1.1018 1.0961 1.3977 1.088 1.3972 1.0877 1.3963 1.0972 1.3971 1.0967 1.3978 1.0892 1.3981 1.0887 1.3989 1.0899 1.3982 1.0895 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 8 8 9 4 4 10 4 4 11 5 5 5 22 22 23 5 5 5 25 25 26 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 3 4 5 4 5 5 6 7 20 7 20 20 8 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 119.3314 108.6447 107.3024 107.0018 108.9889 104.6333 111.5405 111.3041 106.7469 110.96 108.8484 107.2248 107.5335 110.0191 110.1816 111.9716 108.1688 108.9403 119.2086 121.3345 119.4558 118.6965 121.8293 119.4669 111.1723 112.198 111.8872 106.7915 106.9466 107.5437 110.7527 112.1009 112.5733 106.1467 106.4281 108.4789 120.1413 120.3162 119.536 120.1714 120.3184 119.51 120.1085 120.2144 119.6768 120.0509 120.5762 119.3658 120.2478 119.7721 119.9795 120.2296 119.7761 119.9942 120.3384 119.65 120.0113 120.4105 119.563 120.0261 119.7069 120.1649 120.1274 119.6705 120.1635 120.1657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 20 20 1 1 6 6 20 20 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 10 12 10 12 10 12 11 13 11 13 11 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 37 -64.6026 59.9188 176.6152 165.3227 -70.156 46.5404 49.76 174.2813 -69.0223 -59.4767 178.3337 58.203 71.0499 -51.1397 -171.2704 -174.7802 63.0302 -57.1005 -128.0649 52.3235 107.2211 -72.3905 -10.5434 169.845 130.6927 -50.2916 -104.4598 74.5559 14.2885 -166.6958 176.8721 -63.6132 57.3696 -62.1574 57.3573 178.3401 57.8938 177.4085 -61.6087 169.8425 51.4931 -71.1419 50.3213 -68.0281 169.337 -69.2782 172.3725 49.7375 -179.9924 -0.9278 -0.3735 178.6912 179.9495 0.154 0.3389 -179.4566 179.1843 -0.9499 0.1448 -179.9894 -179.178 1.7991 -0.1696 -179.1926 0.0947 179.8081 -178.9772 0.7362 -0.1065 179.7906 -179.9734 -0.0763 -0.0255 -179.8238 179.7711 -0.0271 0.1569 -179.6286 179.1917 -0.5938 0.2204 179.897 -179.4924 0.1842 0.0918 179.8849 -179.8052 -0.012 -0.2553 -179.932 179.5423 -0.1344 -0.1171 -179.9102 179.6674 -0.1258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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= 11935 NPrTT= 59792 LenC2= 10962 LenP2D= 35141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.60D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00369 0.00443 0.00463 0.00507 0.00941 0.01651 0.01762 0.02047 0.02063 0.02083 0.02093 0.02106 0.02109 0.02112 0.02116 0.02118 0.02121 0.02122 0.02123 0.02136 0.02173 0.02234 0.02361 0.03264 0.03851 0.04565 0.05481 0.05544 0.05726 0.05805 0.05999 0.06107 0.06299 0.07258 0.07551 0.11147 0.11948 0.13838 0.15317 0.15585 0.15977 0.15989 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16010 0.16020 0.16052 0.16110 0.16217 0.16324 0.17210 0.19457 0.20500 0.21870 0.21996 0.22006 0.22093 0.22186 0.22679 0.23552 0.23903 0.25682 0.29767 0.30339 0.31205 0.31586 0.32173 0.33139 0.33477 0.33526 0.33649 0.33679 0.33866 0.34026 0.34155 0.34387 0.34838 0.34889 0.34927 0.34979 0.35031 0.35062 0.35103 0.35555 0.38053 0.41535 0.41747 0.41966 0.42572 0.44990 0.45331 0.45506 0.45903 0.45954 0.46036 0.46148 0.52113 0.53120 0.92480 RFO step: Lambda=-5.28855897D-07. 1 2 3 0.00235277 0.00000313 0.00000000 0.00000155 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D94 D95 D96 3.10202 3.10822 4.10060 3.79713 2.82187 2.81738 2.08311 2.88812 2.88386 2.08507 2.68878 2.69312 2.69581 2.68761 2.09159 2.08682 2.08541 2.09120 2.08741 2.08711 2.66709 2.07348 2.66122 2.06958 2.66654 2.06908 2.66527 2.06656 2.67313 2.07025 2.67426 2.06979 2.67412 2.07035 2.67246 2.07029 2.07038 2.07066 2.07731 1.90842 1.86537 1.86439 1.86256 1.87716 1.83964 1.82121 1.65583 2.14294 1.96972 1.95342 1.83980 1.86670 1.76078 2.02432 1.95863 1.98421 2.07537 2.13438 2.07301 2.06324 2.14658 2.07333 1.90326 1.94019 1.93891 1.89144 1.89344 1.89544 1.90532 1.92729 1.96179 1.89064 1.88034 1.89662 2.10869 2.08435 2.08992 2.10415 2.08338 2.09530 2.09776 2.08625 2.09788 2.10180 2.09434 2.08662 2.09411 2.09220 2.09688 2.09760 2.08970 2.09588 2.10419 2.08572 2.09324 2.10039 2.08898 2.09381 2.08828 2.09688 2.09800 2.08904 2.09718 2.09696 -1.13559 1.14300 3.13469 2.87801 -1.12657 0.86511 0.88388 -3.12071 -1.12902 -0.82609 -2.99027 1.21426 1.41404 -0.75014 -2.82880 -2.87379 1.24522 -0.83344 -2.05678 1.05317 2.15135 -1.02188 -0.27263 2.83732 1.23610 -1.91424 -2.96326 0.16959 -0.53344 2.59941 3.00648 -1.19241 0.92049 -1.21564 0.86866 2.98156 1.10550 -3.09339 -0.98049 3.03334 0.95658 -1.16454 0.98717 -1.08959 3.07248 -1.32221 2.88422 0.76310 3.14013 -0.02473 0.02906 -3.13581 -3.12958 -0.04245 -0.01959 3.06754 3.13789 -0.03247 0.00467 3.11749 -3.12832 -0.01848 0.00448 3.11433 -0.01769 3.12542 -3.13593 0.00717 -0.00770 3.12940 -3.12032 0.01678 -0.00111 3.13099 -3.08787 0.04423 -0.01064 3.13060 -3.12063 0.02062 -0.00348 -3.13721 3.13660 0.00286 0.00156 -3.13670 -3.13553 0.00940 0.01283 -3.13662 -3.11923 0.01450 0.00760 -3.13733 -3.13365 0.00461 -0.00008 -0.00032 0.00017 -0.00008 0.00001 -0.00007 0.00001 0.00007 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00013 0.00002 0.00004 -0.00006 0.00012 0.00001 -0.00009 0.00004 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00004 -0.00005 -0.00004 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00010 -0.00029 0.00104 -0.00046 -0.00001 -0.00022 -0.00005 0.00014 0.00018 0.00001 0.00013 0.00001 0.00010 -0.00003 0.00001 0.00003 -0.00008 0.00002 -0.00007 0.00011 -0.00009 0.00005 0.00001 0.00003 0.00010 -0.00003 0.00000 -0.00007 0.00012 0.00002 0.00008 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00005 -0.00127 -0.00014 0.00041 -0.00042 0.00162 -0.00049 -0.00045 0.00012 0.00059 0.00006 -0.00010 -0.00024 0.00029 0.00043 0.00000 -0.00003 -0.00036 0.00003 0.00009 -0.00012 -0.00004 0.00003 0.00000 -0.00033 -0.00016 0.00000 0.00013 0.00038 0.00000 -0.00040 0.00010 0.00001 0.00036 0.00011 -0.00016 0.00010 -0.00013 0.00002 -0.00001 -0.00003 0.00003 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-0.00205 -0.00218 -0.00196 -0.00209 -0.00171 -0.00150 -0.00163 0.00011 0.00013 0.00081 0.00083 0.00028 0.00030 0.00046 0.00067 -0.00006 0.00014 0.00042 0.00062 0.00053 0.00052 0.00060 0.00044 0.00044 0.00051 0.00033 0.00032 0.00040 0.00083 0.00078 0.00076 0.00091 0.00085 0.00083 0.00104 0.00099 0.00097 0.00002 0.00016 0.00001 0.00014 -0.00018 0.00000 -0.00016 0.00002 -0.00026 0.00029 -0.00046 0.00009 -0.00067 0.00044 -0.00047 0.00064 0.00016 -0.00007 0.00003 -0.00020 0.00074 0.00031 0.00019 -0.00024 0.00015 0.00009 -0.00003 -0.00009 0.00111 0.00033 0.00000 -0.00078 -0.00017 -0.00015 0.00006 0.00009 -0.00010 -0.00014 0.00033 0.00029 0.00002 -0.00001 0.00008 0.00005 -0.00082 -0.00079 -0.00003 0.00000 -0.00011 -0.00044 0.00189 -0.00107 -0.00017 -0.00027 0.00000 0.00038 0.00017 0.00001 0.00005 0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00008 -0.00002 -0.00007 0.00005 -0.00008 0.00003 -0.00001 0.00006 0.00005 -0.00003 0.00001 -0.00005 0.00009 0.00001 0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00009 -0.00176 -0.00011 0.00078 -0.00061 0.00189 -0.00062 -0.00095 0.00032 0.00072 0.00009 0.00006 -0.00020 0.00030 0.00058 -0.00020 -0.00002 -0.00031 -0.00003 0.00006 -0.00003 0.00006 -0.00007 0.00000 -0.00024 -0.00024 -0.00012 0.00012 0.00034 0.00016 -0.00030 0.00001 -0.00014 0.00040 0.00007 -0.00001 0.00004 -0.00011 0.00007 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00008 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00004 -0.00001 0.00002 -0.00010 0.00008 0.00002 -0.00004 0.00002 -0.00002 -0.00007 0.00009 0.00001 -0.00001 0.00000 -0.00091 -0.00096 -0.00098 -0.00037 -0.00042 -0.00044 -0.00094 -0.00098 -0.00101 -0.00257 -0.00238 -0.00242 -0.00291 -0.00272 -0.00276 -0.00142 -0.00123 -0.00127 0.00125 0.00117 0.00261 0.00253 0.00135 0.00127 -0.00057 -0.00046 -0.00177 -0.00166 -0.00052 -0.00041 0.00142 0.00127 0.00123 0.00154 0.00139 0.00135 0.00086 0.00070 0.00066 0.00254 0.00223 0.00233 0.00270 0.00239 0.00250 0.00326 0.00295 0.00306 -0.00021 -0.00016 -0.00013 -0.00009 0.00010 0.00004 0.00002 -0.00004 -0.00031 -0.00011 -0.00042 -0.00022 -0.00007 0.00030 0.00004 0.00041 0.00016 0.00007 0.00012 0.00002 0.00037 0.00028 0.00017 0.00008 0.00007 0.00006 0.00013 0.00012 0.00039 0.00013 0.00002 -0.00024 -0.00007 -0.00007 0.00002 0.00003 0.00006 -0.00014 0.00015 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00044 -0.00024 -0.00018 0.00002 3.10191 3.10778 4.10249 3.79606 2.82170 2.81711 2.08312 2.88849 2.88403 2.08508 2.68883 2.69316 2.69584 2.68763 2.09155 2.08684 2.08533 2.09118 2.08734 2.08716 2.66702 2.07351 2.66120 2.06964 2.66659 2.06905 2.66529 2.06651 2.67322 2.07026 2.67434 2.06980 2.67408 2.07037 2.67244 2.07031 2.07039 2.07067 2.07741 1.90666 1.86525 1.86517 1.86194 1.87904 1.83902 1.82026 1.65615 2.14367 1.96981 1.95348 1.83959 1.86700 1.76136 2.02412 1.95861 1.98390 2.07535 2.13444 2.07297 2.06330 2.14652 2.07334 1.90302 1.93995 1.93880 1.89156 1.89378 1.89560 1.90502 1.92730 1.96165 1.89104 1.88041 1.89661 2.10873 2.08424 2.08999 2.10417 2.08333 2.09533 2.09776 2.08626 2.09788 2.10178 2.09442 2.08657 2.09411 2.09225 2.09683 2.09757 2.08974 2.09587 2.10421 2.08562 2.09331 2.10041 2.08894 2.09383 2.08826 2.09681 2.09809 2.08905 2.09717 2.09696 -1.13650 1.14205 3.13370 2.87764 -1.12699 0.86467 0.88294 -3.12169 -1.13003 -0.82866 -2.99265 1.21184 1.41113 -0.75286 -2.83156 -2.87521 1.24399 -0.83471 -2.05553 1.05434 2.15396 -1.01936 -0.27128 2.83859 1.23552 -1.91470 -2.96503 0.16793 -0.53396 2.59900 3.00791 -1.19114 0.92172 -1.21410 0.87005 2.98290 1.10636 -3.09268 -0.97983 3.03587 0.95881 -1.16220 0.98987 -1.08720 3.07497 -1.31895 2.88717 0.76616 3.13992 -0.02489 0.02892 -3.13589 -3.12948 -0.04242 -0.01957 3.06749 3.13758 -0.03258 0.00425 3.11727 -3.12839 -0.01818 0.00452 3.11473 -0.01752 3.12549 -3.13582 0.00720 -0.00733 3.12968 -3.12015 0.01686 -0.00104 3.13105 -3.08774 0.04436 -0.01025 3.13074 -3.12061 0.02038 -0.00355 -3.13728 3.13662 0.00289 0.00161 -3.13684 -3.13538 0.00935 0.01279 -3.13667 -3.11926 0.01446 0.00716 -3.13757 -3.13383 0.00463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000035 0.009812 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.209558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 3 4 5 6 7 20 8 9 21 10 12 11 13 22 23 24 25 26 27 14 28 15 29 16 30 17 31 18 32 19 33 18 34 19 35 36 37 1.6415 1.6448 2.1699 2.0094 1.4933 1.4909 1.1023 1.5283 1.5261 1.1034 1.4228 1.4251 1.4266 1.4222 1.1068 1.1043 1.1036 1.1066 1.1046 1.1045 1.4114 1.0972 1.4083 1.0952 1.4111 1.0949 1.4104 1.0936 1.4146 1.0955 1.4152 1.0953 1.4151 1.0956 1.4142 1.0956 1.0956 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 8 8 9 4 4 10 4 4 11 5 5 5 22 22 23 5 5 5 25 25 26 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 3 4 5 4 5 5 6 7 20 7 20 20 8 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 18 34 34 19 35 35 16 36 36 17 37 37 119.0214 109.3444 106.8776 106.8217 106.7167 107.5531 105.4036 104.3475 94.8719 122.7816 112.8567 111.9226 105.4125 106.9539 100.885 115.9848 112.2212 113.6868 118.9101 122.2912 118.7745 118.215 122.99 118.7931 109.0486 111.1645 111.0916 108.3715 108.4863 108.6009 109.167 110.4257 112.4024 108.3257 107.7356 108.6683 120.819 119.4242 119.7434 120.5587 119.3688 120.0519 120.1929 119.5335 120.1996 120.4241 119.9967 119.5543 119.9834 119.8743 120.1422 120.1839 119.7307 120.0849 120.5611 119.5031 119.9336 120.3436 119.6897 119.9667 119.6493 120.1426 120.2065 119.6933 120.1594 120.1471 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 20 20 1 1 6 6 20 20 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 7 20 6 7 20 6 7 20 8 9 21 8 9 21 8 9 21 10 12 10 12 10 12 11 13 11 13 11 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 32 18 32 19 33 19 33 18 34 18 34 19 35 19 35 16 36 16 36 17 37 17 37 14 36 14 36 15 37 15 -65.0647 65.4893 179.6045 164.8981 -64.548 49.5673 50.6427 -178.8034 -64.6882 -47.3316 -171.3298 69.572 81.0183 -42.9799 -162.0781 -164.6562 71.3456 -47.7526 -117.8448 60.3422 123.2635 -58.5495 -15.6207 162.5663 70.8231 -109.6778 -169.7821 9.7171 -30.564 148.9351 172.2587 -68.3198 52.7401 -69.6509 49.7706 170.8305 63.3404 -177.2381 -56.1782 173.7974 54.8079 -66.723 56.5604 -62.4291 176.0399 -75.7571 165.2534 43.7225 179.9164 -1.417 1.6649 -179.6685 -179.3118 -2.4325 -1.1224 175.7569 179.7881 -1.8604 0.2675 178.619 -179.2396 -1.0586 0.2568 178.4378 -1.0133 179.0734 -179.6757 0.411 -0.4412 179.3016 -178.7814 0.9614 -0.0636 179.3927 -176.922 2.5344 -0.6098 179.3704 -178.7988 1.1814 -0.1993 -179.749 179.7137 0.164 0.0891 -179.7198 -179.6528 0.5383 0.7353 -179.7153 -178.7187 0.8306 0.4354 -179.7556 -179.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.23499999999984 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0.74662 0.45198 0.38566 0.23871 1.13249 0.85913 0.94805 1.03574 1.24554 1.22288 0.95368 0.47774 0.47164 0.26446 1.13252 0.85907 0.95309 1.03417 1.17002 1.07842 1.16590 0.42241 0.35215 0.41405 1.17417 0.81374 0.69401 0.92444 0.91332 0.85660 0.92257 0.13270 0.07857 0.34948 1.17424 0.81402 0.72210 0.63909 0.82140 0.93799 0.90565 0.06628 0.13093 0.04753 1.17434 0.81391 0.75137 0.35600 0.82322 0.84997 0.93350 0.07246 -0.03953 -0.28163 1.17434 0.81386 0.75188 0.35723 0.86546 0.80287 0.93608 -0.18842 0.18800 -0.29032 1.17418 0.81431 0.72079 0.70410 0.92240 0.88250 0.92719 0.20000 0.14348 0.20379 1.17418 0.81433 0.72085 0.69956 0.93738 0.94029 0.85587 0.23430 0.21681 0.11046 1.17436 0.81402 0.75323 0.53440 0.82717 0.86892 0.93420 0.18438 0.15042 0.21121 1.17436 0.81400 0.75413 0.53689 0.91709 0.78058 0.93081 0.10151 0.23203 0.20171 1.17434 0.81397 0.75161 0.54456 0.82811 0.87134 0.93432 0.16596 0.12668 0.12151 1.17434 0.81395 0.75329 0.55018 0.92994 0.76623 0.93632 0.05922 0.20087 0.13832 1.17438 0.81411 0.75565 0.51462 0.82275 0.86457 0.93539 0.17757 0.12880 0.04061 1.17438 0.81411 0.75572 0.51074 0.91740 0.77084 0.93518 0.05721 0.23190 0.06010 1.17438 0.81407 0.75500 0.52723 0.81916 0.85754 0.94541 0.14919 0.08879 0.12944 1.17438 0.81407 0.75515 0.52427 0.91683 0.76373 0.94171 0.02283 0.22627 0.12074 1.17439 0.81413 0.75571 0.53088 0.82795 0.87282 0.91976 0.19797 0.17820 -0.02821 1.17439 0.81413 0.75619 0.52637 0.93361 0.76776 0.91852 0.14905 0.23165 -0.02865 0.49954 0.21077 0.49875 0.22043 0.51012 0.26409 0.50784 0.24632 0.50679 0.22902 0.50881 0.25985 0.50508 0.23193 0.51638 0.24151 0.52032 0.24528 0.52087 0.25274 0.50892 0.20321 0.50867 0.20830 0.51894 0.24846 0.51934 0.25135 0.51837 0.24578 0.51889 0.24954 0.51891 0.24494 0.51948 0.24686 3.1674 3.1622 2.0549 4.9249 -106.0543 -129.0270 -113.4145 -6.9056 1.3598 -1.6711 10.1110 -12.8617 2.7508 -6.9056 1.3598 -1.6711 -48.9147 97.2778 -1.5344 49.2982 31.9150 -6.6819 -12.1360 41.0667 -7.2671 -5.3161 -3257.3720 -2589.2196 -864.8380 35.7382 15.4756 151.0204 7.8781 7.1151 -26.1377 -931.8805 -677.9181 -570.4173 4.5170 4.9435 54.1288 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 0 256.23499999999984 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,4,6,7;8,9,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;4.1,5.1,6.3/rA:37S3O1O1C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641518 0.000000 1.644801 2.831899 0.000000 2.169944 3.124585 3.078927 0.000000 2.009352 2.940631 2.940094 3.372851 0.000000 2.942766 3.502210 4.264411 1.493269 3.508565 0.000000 2.921433 3.483490 3.420967 1.490893 4.602512 2.619815 0.000000 2.829414 3.140922 3.503124 4.664230 1.528326 4.802929 5.705953 0.000000 2.855652 4.209787 3.133343 3.760828 1.526074 4.108320 5.026900 2.590063 0.000000 3.995702 4.775891 5.180886 2.511698 4.002297 1.422840 3.710165 5.413689 4.237121 0.000000 3.401485 4.158361 3.180903 2.503781 5.170706 3.886707 1.426563 6.188737 5.335394 4.830809 0.000000 3.368697 3.231500 4.908207 2.556295 3.934488 1.425137 3.289616 4.905312 4.929541 2.451052 4.668190 0.000000 3.922787 3.951955 4.628473 2.560182 5.596729 3.081412 1.422220 6.595011 6.235314 4.218131 2.451981 3.248657 0.000000 5.093072 5.617997 6.424464 3.817197 4.801384 2.464566 4.936938 6.065135 5.153407 1.411365 6.155205 2.832400 5.184628 0.000000 4.609028 5.072441 4.254539 3.806636 6.484295 5.073819 2.461923 7.385906 6.699102 6.052361 1.408255 5.678172 2.827765 7.316042 0.000000 4.610006 4.375252 6.200198 3.841828 4.733280 2.458625 4.628379 5.604581 5.724935 2.819927 6.027520 1.411074 4.434516 2.446200 7.010809 0.000000 5.009976 4.912183 5.424729 3.844003 6.832304 4.488256 2.458355 7.734697 7.436862 5.574881 2.823754 4.587668 1.410402 6.520807 2.446503 5.704299 0.000000 5.350927 5.455884 6.866146 4.340056 5.127814 2.847334 5.314416 6.155364 5.833514 2.447116 6.666443 2.454414 5.276744 1.414557 7.735944 1.415083 6.578811 0.000000 5.297836 5.404060 5.273277 4.335058 7.218266 5.321821 2.845079 8.087430 7.641131 6.369595 2.447413 5.650560 2.450404 7.478055 1.415159 6.879368 1.414202 7.703542 0.000000 2.515968 3.858570 2.991204 1.102335 3.363293 2.173422 2.159882 4.772859 3.277802 2.637173 2.655677 3.466350 3.424057 4.041293 4.040580 4.619429 4.580190 4.855274 4.831301 0.000000 2.468250 3.116500 3.760870 3.269443 1.103372 2.927886 4.613692 2.197426 2.213424 3.293706 5.447429 3.200833 5.429233 3.873260 6.770496 3.781290 6.759555 4.094185 7.344144 3.421466 0.000000 3.838865 4.142510 4.521332 5.482333 2.159859 5.424178 6.642530 1.106820 2.919340 5.819363 7.182095 5.498194 7.518648 6.282233 8.421796 5.973412 8.715644 6.357943 9.122691 5.521354 2.549588 0.000000 3.065240 3.490533 3.193495 5.078266 2.184938 5.495897 5.970537 1.104300 2.802674 6.161220 6.205939 5.715671 6.958852 6.954969 7.332468 6.553026 7.984628 7.136265 8.153159 5.078223 3.114628 1.793038 0.000000 2.906269 2.602518 3.811075 4.779009 2.183457 4.818860 5.672007 1.103553 3.529867 5.619849 6.266380 4.614780 6.359325 6.186977 7.364022 5.280180 7.450001 6.039021 7.901506 5.126537 2.533979 1.793728 1.792971 0.000000 3.861163 5.060565 4.155390 4.766672 2.159263 4.909122 6.091047 2.818839 1.106613 4.832657 6.434698 5.649590 7.262801 5.534409 7.802056 6.248101 8.499184 6.207563 8.740163 4.276193 2.652387 2.714487 3.067228 3.856915 0.000000 2.951268 4.373287 2.621362 4.086260 2.173861 4.763186 5.129086 2.881842 1.104612 5.043742 5.146498 5.620217 6.430330 6.093070 6.431434 6.568029 7.499135 6.785959 7.504724 3.523302 3.108177 3.365310 2.657016 3.831283 1.792606 0.000000 3.098611 4.580189 3.439600 3.298486 2.198501 3.613891 4.624550 3.546204 1.104450 3.499340 4.972215 4.673974 5.852629 4.501955 6.368633 5.454491 7.076961 5.392497 7.302306 2.613554 2.507119 3.885299 3.847156 4.368738 1.785785 1.794711 0.000000 4.269953 5.344197 5.163091 2.706841 4.226616 2.182280 3.884396 5.729838 4.064164 1.097238 4.752529 3.445681 4.621583 2.175422 6.005121 3.917159 5.899353 3.439917 6.499108 2.380342 3.718948 6.123978 6.353714 6.112568 4.646255 4.784175 3.123612 0.000000 3.243794 4.334920 2.613260 2.692865 4.815705 4.175914 2.183328 5.837747 4.720676 4.965992 1.095175 5.131172 3.443597 6.357768 2.174235 6.484923 3.918785 7.013298 3.439928 2.440661 5.259888 6.800376 5.730429 6.088781 5.802465 4.377999 4.377241 4.712238 0.000000 3.131147 2.526999 4.638711 2.780285 4.058829 2.183616 3.163551 4.788883 5.227162 3.442934 4.472174 1.094908 2.963215 3.926241 5.344028 2.178133 4.171163 3.445674 5.225949 3.822833 3.517677 5.509457 5.508876 4.307668 6.017275 5.772721 5.142702 4.350406 5.022277 0.000000 4.192036 4.023824 5.212112 2.797310 5.627316 2.746665 2.184895 6.617058 6.405159 3.847921 3.446999 2.554830 1.093575 4.568175 3.921122 3.551816 2.169492 4.448312 3.437181 3.778104 5.255002 7.453525 7.137957 6.299839 7.355239 6.769372 6.018748 4.466655 4.352866 2.349836 0.000000 5.989231 6.635298 7.224704 4.686433 5.502540 3.454184 5.821726 6.782952 5.631834 2.175420 6.955475 3.927924 6.121863 1.095530 8.125112 3.441048 7.423129 2.181170 8.334675 4.720086 4.598187 6.880803 7.664229 7.010959 5.867031 6.599084 4.892909 2.501417 7.080638 5.021690 5.541216 0.000000 5.268031 5.819941 4.588275 4.674071 7.101332 6.026859 3.451823 7.939422 7.172334 6.944706 2.170877 6.701903 3.923022 8.255255 1.095288 8.052911 3.440467 8.748274 2.180897 4.732554 7.511062 8.983055 7.747556 7.985158 8.261465 6.753073 6.874911 6.787256 2.499935 6.362375 5.016407 9.021570 0.000000 5.244554 4.681762 6.865306 4.724323 5.388125 3.448213 5.358066 6.027152 6.532440 3.915383 6.759207 2.171199 4.974309 3.439526 7.639136 1.095585 6.122988 2.179449 7.370835 5.585054 4.450473 6.360596 6.996855 5.527228 7.017116 7.358213 6.381877 5.012619 7.286189 2.501735 4.015049 4.347728 8.697284 0.000000 5.888185 5.578738 6.422239 4.729287 7.664085 5.136359 3.448221 8.515919 8.368165 6.192514 3.919283 5.005381 2.172584 6.969699 3.440062 5.946253 1.095551 6.863033 2.178984 5.537276 7.497843 9.474478 8.826056 8.133580 9.407642 8.490711 8.013169 6.617825 5.014333 4.549822 2.492514 7.871118 4.347237 6.213824 0.000000 6.375694 6.389588 7.913417 5.435616 6.001894 3.942927 6.385812 6.924230 6.706961 3.440600 7.748477 3.446212 6.261172 2.181232 8.790116 2.182391 7.514719 1.095599 8.693116 5.928967 4.925178 7.001319 7.953393 6.776093 6.960653 7.706708 6.292194 4.345229 8.106845 4.349638 5.366147 2.514836 9.813493 2.513031 7.704074 0.000000 6.317761 6.332547 6.191859 5.430724 8.266618 6.395348 3.940826 9.076682 8.687257 7.430215 3.440171 6.661122 3.442745 8.507642 2.182077 7.849265 2.181084 8.696526 1.095748 5.903761 8.416211 10.129709 9.092778 8.855281 9.790302 8.497670 8.363498 7.550389 4.345028 6.187782 4.340200 9.352785 2.514734 8.276714 2.511739 9.657821 0.000000 0.4017103 0.3018848 0.2087110 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= 228 228 228 228 229 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 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= 11935 NPrTT= 59792 LenC2= 10820 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1167.08165726274 -1167.11875941941 -0.037102156673 -1167.53358495139 -0.414825531981 -1167.58191786613 -0.048332914739 -1167.68122982381 -0.099311957679 -1167.68796891302 -0.006739089212 -1167.68875300385 -0.000784090826 -1167.68896484068 -0.000211836831 -1167.68898246727 -0.000017626591 -1167.68894942259 0.000033044681 -1167.68894893302 0.000000489571 -1167.68894995380 -0.000001020780 -1167.68895005285 -0.000000099058 -1167.68895007024 -0.000000017389 -1167.68895007270 -0.000000002459 -1167.68895007276 -0.000000000058 -1167.68895007281 -0.000000000050 -1167.68895007 17 1.164670430458e+03 -6.003731186527e+03 2.037887015384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24614089e+00 1.24411431e+00 8.08476812e-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 16 8 8 6 6 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 1 1 1 0.071002914 0.082076943 0.060154861 -0.021178567 0.017277848 -0.179420852 -0.087168318 -0.144743315 0.085290132 -0.012818573 0.046168515 0.040212101 0.066152619 0.001929613 0.009278859 0.002789210 -0.003921320 0.003253253 0.000048451 -0.007324557 0.002920530 0.000966584 -0.010080142 -0.009919806 0.002442438 -0.003403546 0.011805020 -0.000355016 -0.001005838 0.003395545 0.002108146 -0.001302002 0.003268396 -0.006154665 -0.002926042 -0.013170962 0.004698767 0.000198725 -0.014700630 0.003787894 0.006406754 0.008624405 -0.005542556 0.003414191 0.008494251 0.001657380 0.002483433 -0.009119827 -0.003212982 0.000574307 -0.008034021 0.006525303 0.007861116 -0.002725522 -0.009374943 0.002044103 -0.001969982 0.000573655 -0.002235252 -0.015198499 -0.013086110 -0.006253652 0.000948393 0.004181442 0.002874780 0.002629349 -0.003141476 -0.001857543 0.002122464 -0.001446545 0.001094143 -0.001674078 0.003713210 0.000233519 -0.002656970 -0.003197047 -0.001538252 -0.001117987 -0.001455028 0.004784145 0.002588684 -0.001226815 -0.002485520 0.005710189 0.002875714 -0.001047316 0.005515381 0.002480268 0.001274641 0.002446008 -0.002752724 -0.000198815 0.003197495 0.001876158 0.002519081 0.003280636 -0.002830180 0.001081291 0.003724572 0.000736035 0.000876842 -0.003742938 -0.001542660 -0.000015981 -0.003878846 0.003130003 0.003909465 -0.000901580 -0.005261985 0.001255639 -0.000628021 0.179420852 0.029241576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.77694118927 -1167.77696877325 -0.000027583981 -1167.77696440010 0.000004373148 -1167.77696903641 -0.000004636307 -1167.77696919115 -0.000000154741 -1167.77696921994 -0.000000028792 -1167.77696922855 -0.000000008604 -1167.77696922904 -0.000000000491 -1167.77696922903 0.000000000007 -1167.77696922905 -0.000000000018 -1167.77696923 10 1.162676318122e+03 -5.857629844085e+03 1.966744920156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 -88.242039 -18.743338 -18.743324 -9.959077 -9.955916 -9.937412 -9.928360 -9.925639 -9.923542 -9.923137 -9.920796 -9.917838 -9.912251 -9.911685 -9.910367 -9.909142 -9.908815 -9.907133 -9.899225 -7.835456 -5.856071 -5.853201 -5.851538 -0.933178 -0.848978 -0.801245 -0.782784 -0.743849 -0.733839 -0.691288 -0.686932 -0.678334 -0.639130 -0.635888 -0.599543 -0.565025 -0.559159 -0.546056 -0.528985 -0.517412 -0.477856 -0.463018 -0.444688 -0.437107 -0.423697 -0.418433 -0.413903 -0.405901 -0.395655 -0.389016 -0.384660 -0.378818 -0.372870 -0.370775 -0.361873 -0.354394 -0.346091 -0.337698 -0.328961 -0.325252 -0.323425 -0.318629 -0.315961 -0.309166 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74112 1.22724 0.97921 1.00483 1.14454 0.63092 1.79717 1.79777 1.79481 0.21031 0.21024 0.20889 0.68923 0.69515 0.67748 0.51137 0.52028 0.27592 1.13285 0.85895 0.97594 1.02236 1.23479 1.20466 0.81955 0.52223 0.50565 0.29565 1.13285 0.85895 0.97556 1.02119 1.13428 1.03630 1.08757 0.46227 0.42122 0.44401 1.17449 0.81370 0.72387 0.84140 0.89926 0.74895 0.90556 0.08554 0.17051 0.27028 1.17453 0.81398 0.73230 0.67403 0.71281 0.93088 0.89331 0.12905 0.13786 0.05349 1.17436 0.81397 0.74925 0.41581 0.85090 0.82692 0.92079 0.02459 0.02711 -0.25831 1.17437 0.81395 0.75357 0.39460 0.87812 0.85297 0.86439 -0.17045 0.00357 -0.07237 1.17421 0.81435 0.72373 0.69896 0.91462 0.87967 0.92678 0.18770 0.13840 0.19714 1.17422 0.81436 0.72418 0.69167 0.93333 0.93690 0.85034 0.22113 0.21880 0.10070 1.17441 0.81401 0.75296 0.56008 0.84062 0.83166 0.93362 0.16221 0.15608 0.21629 1.17441 0.81400 0.75677 0.55838 0.92020 0.82881 0.85548 0.02105 0.18539 0.22831 1.17439 0.81396 0.75354 0.56683 0.85231 0.83750 0.92121 0.17876 0.17555 0.10774 1.17439 0.81398 0.75440 0.56443 0.93172 0.83724 0.83950 0.07126 0.19936 0.18972 1.17441 0.81414 0.75533 0.52541 0.84768 0.83272 0.92446 0.16204 0.17234 0.01633 1.17441 0.81413 0.75525 0.53125 0.92563 0.83445 0.84690 0.06018 0.16665 0.12986 1.17441 0.81411 0.75485 0.53787 0.83849 0.82381 0.94273 0.09426 0.12259 0.14750 1.17441 0.81412 0.75512 0.52671 0.91449 0.83874 0.85361 -0.00222 0.17992 0.18148 1.17443 0.81415 0.75639 0.54147 0.85104 0.83317 0.91418 0.17669 0.18735 -0.01304 1.17444 0.81414 0.75767 0.53924 0.93958 0.82086 0.83537 0.14037 0.11640 0.09258 0.51140 0.20624 0.51003 0.21472 0.50531 0.27672 0.50613 0.25329 0.50351 0.22677 0.50480 0.27082 0.50201 0.23032 0.51126 0.26759 0.51574 0.24744 0.51220 0.22235 0.50934 0.17231 0.51672 0.22698 0.51543 0.25238 0.51558 0.25348 0.51518 0.24915 0.51578 0.25642 0.51524 0.25061 0.51561 0.25311 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 O O C C 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 H H H 0.883547 -0.572634 -0.574200 -0.633567 -0.252248 0.454614 0.507294 -0.655571 -0.665636 -0.441939 -0.342802 -0.381788 -0.376010 -0.224862 -0.238705 -0.250635 -0.236381 -0.235835 -0.230656 0.282354 0.275254 0.217971 0.240583 0.269724 0.224379 0.267664 0.221153 0.236820 0.265444 0.318348 0.256300 0.232182 0.230937 0.235663 0.227807 0.234149 0.231283 0.00000 1.28067857e+00 1.50272650e+00 7.96348264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2552 3.8195 2.0241 5.4113 -100.6941 -127.2025 -117.5393 -4.2949 2.4075 -7.0617 14.4512 -12.0572 -2.3940 -4.2949 2.4075 -7.0617 -51.4398 84.1618 -9.8181 44.9727 19.0260 -6.9840 4.6445 40.2110 -10.6593 6.8524 -3554.9389 -2798.1268 -875.2643 78.8671 39.9851 44.3553 206.8293 13.0200 160.4819 -989.9779 -782.0983 -597.2975 -6.4752 22.9454 41.7506 0 -1167.7769692 4.778E-9 6.806E-5 10.74411,-8.9642511,-1.7798589,-3.1931754,1.7899277,-5.2502002 C01 [X(C16H18O2S1)] 1.2806786 1.5027265 0.7963483 @ -0.000063957 -0.000430732 0.000120100 -0.000015999 0.000082492 0.000076357 0.000183644 0.000184358 -0.000181155 -0.000098993 0.000302692 -0.000036534 -0.000102632 0.000067306 -0.000000773 0.000078345 -0.000033765 0.000045684 0.000019665 -0.000106033 0.000104053 0.000029921 -0.000109153 -0.000082282 0.000003691 -0.000032711 0.000053374 -0.000028230 0.000010291 -0.000012985 0.000011885 0.000021347 -0.000069902 0.000001372 0.000008625 -0.000046808 0.000038643 0.000041877 -0.000012641 -0.000001279 -0.000014888 0.000006366 -0.000009555 -0.000012464 0.000009873 0.000011729 0.000008435 0.000015880 0.000003374 -0.000029667 0.000004935 -0.000009032 -0.000012711 -0.000009568 0.000008935 0.000036611 -0.000014365 -0.000025963 -0.000000873 0.000018965 0.000024387 -0.000010566 0.000000636 -0.000016017 0.000009370 0.000014684 -0.000008047 0.000012626 0.000019497 -0.000007144 0.000014399 0.000023124 -0.000002003 0.000011959 -0.000018588 -0.000009779 0.000006820 -0.000018114 -0.000012740 0.000003274 -0.000009755 -0.000003791 -0.000008977 -0.000003875 0.000006104 -0.000008844 0.000004227 0.000002901 0.000001815 0.000011324 -0.000028023 -0.000025697 -0.000008212 0.000004245 -0.000001629 -0.000004916 -0.000005889 0.000011402 -0.000002472 0.000002135 -0.000002937 0.000001564 0.000009245 0.000001977 -0.000006967 0.000003489 -0.000000047 0.000009727 0.000005362 0.000004019 -0.000000457 256.23499999999984 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,4,6,7;8,9,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;4.1,5.1,6.3/rA:37S3O1O1C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000234129 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23499999999984 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,4,6,7;8,9,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;4.1,5.1,6.3/rA:37S3O1O1C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2601.inp" -scrdir="/scratch/" chk=000234129-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 000234129 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 16 16 12 12 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 1 1 1 31.9720718 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000530 0.000090 0.074420 0.020892 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.295659e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.4316226071 234 540 234 73 73 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 0 256.23499999999984 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,4,6,7;8,9,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;4.1,5.1,6.3/rA:37S3O1O1C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641518 0.000000 1.644801 2.831899 0.000000 2.169944 3.124585 3.078927 0.000000 2.009353 2.940632 2.940094 3.372851 0.000000 2.942767 3.502210 4.264412 1.493270 3.508566 0.000000 2.921433 3.483489 3.420967 1.490893 4.602512 2.619815 0.000000 2.829414 3.140922 3.503124 4.664229 1.528326 4.802929 5.705953 0.000000 2.855652 4.209787 3.133343 3.760827 1.526073 4.108320 5.026899 2.590063 0.000000 3.995703 4.775892 5.180886 2.511698 4.002298 1.422841 3.710165 5.413689 4.237121 0.000000 3.401485 4.158361 3.180903 2.503781 5.170706 3.886707 1.426563 6.188737 5.335393 4.830809 0.000000 3.368698 3.231501 4.908207 2.556296 3.934488 1.425137 3.289616 4.905312 4.929540 2.451052 4.668190 0.000000 3.922787 3.951955 4.628473 2.560182 5.596730 3.081412 1.422220 6.595011 6.235314 4.218131 2.451981 3.248657 0.000000 5.093072 5.617997 6.424464 3.817197 4.801384 2.464566 4.936939 6.065135 5.153407 1.411365 6.155205 2.832400 5.184628 0.000000 4.609028 5.072441 4.254539 3.806637 6.484296 5.073819 2.461923 7.385907 6.699102 6.052361 1.408256 5.678173 2.827765 7.316042 0.000000 4.610007 4.375252 6.200199 3.841829 4.733280 2.458625 4.628378 5.604581 5.724935 2.819927 6.027520 1.411074 4.434516 2.446200 7.010809 0.000000 5.009976 4.912182 5.424729 3.844004 6.832304 4.488256 2.458354 7.734696 7.436862 5.574880 2.823754 4.587668 1.410402 6.520807 2.446502 5.704299 0.000000 5.350928 5.455884 6.866145 4.340056 5.127814 2.847334 5.314416 6.155364 5.833514 2.447116 6.666443 2.454413 5.276744 1.414557 7.735944 1.415083 6.578811 0.000000 5.297835 5.404059 5.273277 4.335058 7.218266 5.321820 2.845079 8.087430 7.641130 6.369594 2.447413 5.650560 2.450403 7.478054 1.415158 6.879367 1.414202 7.703541 0.000000 2.515969 3.858570 2.991205 1.102335 3.363293 2.173423 2.159883 4.772859 3.277801 2.637173 2.655678 3.466351 3.424057 4.041294 4.040581 4.619430 4.580190 4.855274 4.831301 0.000000 2.468251 3.116500 3.760870 3.269443 1.103372 2.927886 4.613691 2.197426 2.213423 3.293707 5.447429 3.200834 5.429233 3.873260 6.770497 3.781291 6.759555 4.094186 7.344143 3.421466 0.000000 3.838865 4.142511 4.521333 5.482333 2.159859 5.424178 6.642530 1.106820 2.919340 5.819364 7.182096 5.498194 7.518648 6.282233 8.421797 5.973412 8.715644 6.357942 9.122691 5.521354 2.549587 0.000000 3.065240 3.490533 3.193495 5.078265 2.184937 5.495897 5.970537 1.104300 2.802674 6.161220 6.205939 5.715670 6.958852 6.954969 7.332468 6.553025 7.984627 7.136265 8.153158 5.078222 3.114627 1.793039 0.000000 2.906269 2.602518 3.811076 4.779009 2.183457 4.818861 5.672006 1.103553 3.529867 5.619849 6.266381 4.614780 6.359325 6.186977 7.364022 5.280179 7.450001 6.039021 7.901506 5.126537 2.533979 1.793728 1.792971 0.000000 3.861163 5.060565 4.155390 4.766671 2.159263 4.909123 6.091047 2.818839 1.106613 4.832658 6.434698 5.649590 7.262802 5.534410 7.802057 6.248102 8.499184 6.207563 8.740162 4.276192 2.652387 2.714487 3.067227 3.856916 0.000000 2.951268 4.373287 2.621362 4.086259 2.173861 4.763186 5.129085 2.881842 1.104612 5.043742 5.146498 5.620216 6.430329 6.093069 6.431434 6.568029 7.499135 6.785959 7.504724 3.523301 3.108176 3.365310 2.657016 3.831283 1.792606 0.000000 3.098612 4.580190 3.439601 3.298485 2.198502 3.613892 4.624550 3.546204 1.104450 3.499340 4.972215 4.673974 5.852629 4.501955 6.368634 5.454491 7.076961 5.392497 7.302306 2.613553 2.507118 3.885300 3.847155 4.368738 1.785785 1.794711 0.000000 4.269953 5.344197 5.163091 2.706841 4.226616 2.182280 3.884396 5.729838 4.064163 1.097238 4.752529 3.445681 4.621584 2.175422 6.005121 3.917160 5.899353 3.439918 6.499108 2.380342 3.718948 6.123978 6.353714 6.112568 4.646255 4.784175 3.123612 0.000000 3.243794 4.334920 2.613261 2.692864 4.815705 4.175914 2.183328 5.837747 4.720677 4.965992 1.095175 5.131172 3.443596 6.357768 2.174235 6.484922 3.918784 7.013298 3.439927 2.440661 5.259888 6.800376 5.730429 6.088782 5.802465 4.377999 4.377241 4.712238 0.000000 3.131147 2.526998 4.638711 2.780285 4.058829 2.183616 3.163551 4.788882 5.227161 3.442934 4.472175 1.094909 2.963215 3.926242 5.344029 2.178133 4.171164 3.445674 5.225949 3.822834 3.517677 5.509457 5.508875 4.307668 6.017275 5.772720 5.142702 4.350406 5.022277 0.000000 4.192036 4.023824 5.212112 2.797311 5.627317 2.746664 2.184895 6.617058 6.405159 3.847921 3.447000 2.554830 1.093575 4.568175 3.921123 3.551816 2.169492 4.448312 3.437181 3.778105 5.255003 7.453525 7.137956 6.299840 7.355240 6.769372 6.018748 4.466655 4.352866 2.349836 0.000000 5.989232 6.635298 7.224705 4.686434 5.502541 3.454185 5.821727 6.782953 5.631834 2.175421 6.955476 3.927924 6.121864 1.095530 8.125113 3.441049 7.423129 2.181171 8.334675 4.720087 4.598187 6.880804 7.664229 7.010960 5.867032 6.599084 4.892909 2.501418 7.080639 5.021691 5.541217 0.000000 5.268031 5.819941 4.588275 4.674071 7.101332 6.026859 3.451823 7.939422 7.172334 6.944706 2.170877 6.701903 3.923022 8.255255 1.095288 8.052911 3.440467 8.748274 2.180897 4.732554 7.511062 8.983055 7.747556 7.985158 8.261465 6.753073 6.874911 6.787256 2.499934 6.362375 5.016408 9.021571 0.000000 5.244554 4.681761 6.865306 4.724323 5.388126 3.448213 5.358066 6.027151 6.532439 3.915383 6.759208 2.171199 4.974309 3.439527 7.639136 1.095585 6.122988 2.179449 7.370834 5.585054 4.450474 6.360595 6.996854 5.527227 7.017117 7.358213 6.381876 5.012620 7.286189 2.501735 4.015049 4.347729 8.697284 0.000000 5.888185 5.578737 6.422239 4.729288 7.664086 5.136359 3.448221 8.515919 8.368164 6.192514 3.919283 5.005381 2.172584 6.969699 3.440062 5.946253 1.095551 6.863033 2.178984 5.537277 7.497843 9.474478 8.826056 8.133580 9.407643 8.490710 8.013170 6.617825 5.014332 4.549823 2.492514 7.871119 4.347237 6.213824 0.000000 6.375695 6.389588 7.913417 5.435616 6.001894 3.942926 6.385812 6.924230 6.706961 3.440600 7.748478 3.446211 6.261172 2.181232 8.790116 2.182391 7.514719 1.095600 8.693116 5.928967 4.925178 7.001319 7.953392 6.776092 6.960654 7.706707 6.292194 4.345230 8.106845 4.349638 5.366147 2.514836 9.813494 2.513031 7.704074 0.000000 6.317761 6.332546 6.191859 5.430724 8.266619 6.395348 3.940826 9.076683 8.687257 7.430215 3.440171 6.661123 3.442745 8.507642 2.182077 7.849265 2.181084 8.696525 1.095749 5.903761 8.416212 10.129709 9.092778 8.855281 9.790302 8.497670 8.363498 7.550389 4.345028 6.187782 4.340200 9.352786 2.514735 8.276714 2.511738 9.657821 0.000000 C16H18O2S 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 0 256.23499999999984 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,4,6,7;8,9,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;4.1,5.1,6.3/rA:37S3O1O1C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4017103 0.3018848 0.2087110 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= 11935 NPrTT= 59792 LenC2= 10820 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.34D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 37 MxSgA2= 37. 1 Closed 1 0 1 -1167.12740135203 -1167.27825575622 -0.150854404184 -1167.21758265536 0.060673100856 -1166.48263918229 0.734943473066 -1166.48297780413 -0.000338621833 -1165.66755780531 0.815419998822 -1166.82890843038 -1.161350625076 -1165.97835550590 0.850552924482 -1167.67857390511 -1.700218399212 -1167.58084962229 0.097724282823 -1167.43853112701 0.142318495278 -1167.76483878071 -0.326307653696 -1167.77540822178 -0.010569441077 -1167.77687959579 -0.001471374011 -1167.77695564549 -0.000076049701 -1167.77697644638 -0.000020800885 -1167.77697875616 -0.000002309782 -1167.77697899130 -0.000000235140 -1167.77697899913 -0.000000007832 -1167.77697900004 -0.000000000905 -1167.77697900019 -0.000000000152 -1167.77697900023 -0.000000000042 -1167.77697900019 0.000000000040 -1167.77697900 23 1.162676133112e+03 -5.857629391453e+03 1.966744656733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501016. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 7.06D+02 1.78D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.18D+02 3.48D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.22D+00 1.39D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.36D-04 2.48D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.34D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.80D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.49D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.954 -6.097 226.208 4.959 14.842 164.432 495.215 -30.219 493.753 7.291 50.938 400.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3400.700S 2017-12-18T18:44:25.000+01:00 -88.24204 -18.74333 -18.74333 -9.95908 -9.95592 -9.93741 -9.92837 -9.92563 -9.92353 -9.92313 -9.92080 -9.91784 -9.91226 -9.91169 -9.91038 -9.90915 -9.90883 -9.90714 -9.89923 -7.83546 -5.85607 -5.85320 -5.85154 -0.93318 -0.84898 -0.80124 -0.78279 -0.74385 -0.73384 -0.69129 -0.68693 -0.67833 -0.63913 -0.63589 -0.59954 -0.56502 -0.55916 -0.54606 -0.52899 -0.51741 -0.47785 -0.46302 -0.44469 -0.43711 -0.42370 -0.41844 -0.41391 -0.40590 -0.39566 -0.38902 -0.38466 -0.37882 -0.37287 -0.37078 -0.36187 -0.35440 -0.34609 -0.33770 -0.32896 -0.32526 -0.32344 -0.31863 -0.31596 -0.30917 -0.30120 -0.25903 -0.24320 -0.23581 -0.23167 -0.22149 -0.21843 -0.21493 -0.19902 -0.10602 -0.05581 -0.05368 -0.03999 -0.03392 -0.00963 -0.00196 0.02701 0.06306 0.07968 0.08700 0.09325 0.09932 0.10288 0.10670 0.11405 0.12141 0.12668 0.13033 0.13356 0.13731 0.14267 0.14867 0.15159 0.16626 0.17035 0.17355 0.17817 0.18694 0.19274 0.19671 0.20243 0.21285 0.21479 0.22762 0.23332 0.24340 0.24788 0.25687 0.26547 0.27303 0.27534 0.27891 0.28426 0.29150 0.30335 0.30925 0.32041 0.32456 0.32529 0.33539 0.34123 0.34471 0.34683 0.35038 0.35703 0.36017 0.36896 0.36996 0.37966 0.38448 0.38911 0.39356 0.39803 0.40522 0.41088 0.41422 0.42027 0.42351 0.44252 0.45129 0.45838 0.46600 0.47203 0.48331 0.49702 0.50955 0.52087 0.53768 0.55091 0.56195 0.59745 0.60127 0.60390 0.61339 0.62004 0.62312 0.63579 0.64347 0.66116 0.67159 0.68257 0.69445 0.71467 0.73274 0.73927 0.78019 0.78681 0.79366 0.82296 0.82678 0.84759 0.87725 0.89542 0.90521 0.91313 0.92211 0.93470 0.94576 0.95414 0.97482 0.98794 1.00955 1.01542 1.02945 1.03473 1.04787 1.05903 1.06946 1.10048 1.10809 1.12346 1.14466 1.14487 1.16503 1.17811 1.19933 1.22692 1.24269 1.27092 1.29399 1.34889 1.35134 1.38366 1.42828 1.50066 1.50624 1.55927 5.16086 5.18540 5.25790 7.35923 22.28649 22.38587 22.47823 22.52592 22.53883 22.54705 22.55602 22.61396 22.61932 22.63136 22.63814 22.66813 22.68270 22.71745 22.76384 22.77524 41.43988 41.46424 191.58740 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 O O C C 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 H H H 0.883517 -0.572682 -0.574172 -0.633436 -0.252145 0.454348 0.507149 -0.655503 -0.665853 -0.441829 -0.342924 -0.381626 -0.375787 -0.224759 -0.238609 -0.250645 -0.236476 -0.235927 -0.230675 0.282353 0.275238 0.217961 0.240560 0.269699 0.224421 0.267714 0.221194 0.236777 0.265504 0.318274 0.256278 0.232158 0.230902 0.235653 0.227844 0.234200 0.231303 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 C C C C C C C C C C C C C C C C 0.883517 -0.572682 -0.574172 -0.351083 0.023093 0.454348 0.507149 0.072717 0.047476 -0.205052 -0.077420 -0.063352 -0.119509 0.007399 -0.007706 -0.014992 -0.008631 -0.001728 0.000628 0.00000 -1.13129290e+00 1.41691136e+00 -1.11567429e+00 2.71954385e+02 -6.09733094e+00 2.26207658e+02 4.95873092e+00 1.48417537e+01 1.64431873e+02 -7.0798 -0.0014 0.0013 0.0014 5.1527 6.4623 25.6298 32.4469 38.3571 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 25.5549 32.3727 38.0492 45.7394 58.7585 84.4303 107.6604 110.0052 153.0813 169.0788 177.1289 193.8395 216.8242 231.7910 239.7254 246.3959 281.2127 291.5402 348.0472 374.1992 399.0378 401.8452 412.6967 468.0932 476.5660 490.4872 566.0966 575.5723 611.2969 615.0215 645.0391 690.5999 704.7109 755.1705 773.3430 793.9259 810.3725 841.6533 857.6059 863.8163 870.4931 892.2129 921.3025 932.9381 937.0943 945.8553 974.0040 979.6110 988.2280 990.7931 997.3448 1001.7426 1026.9677 1028.7629 1034.9993 1071.5647 1084.5148 1096.3283 1139.7072 1164.7016 1174.6214 1174.9370 1188.4501 1194.6896 1200.7664 1218.7884 1220.4898 1303.5814 1316.1363 1333.2790 1356.1684 1380.5383 1382.0552 1393.2000 1395.0884 1440.3877 1445.9738 1452.7724 1466.3171 1470.2222 1480.7514 1484.9138 1487.3430 1581.7355 1584.1267 1605.5467 1609.2875 2980.0518 2983.3032 3059.0961 3068.0873 3072.1865 3078.5182 3092.6826 3102.6407 3118.0301 3128.5750 3131.3025 3139.0049 3143.6032 3150.8185 3155.1246 3162.1646 3167.3815 3171.7540 4.0753 3.8162 3.2504 4.6130 4.3771 4.4539 5.2016 5.5804 6.4444 1.9337 4.1181 1.5687 2.9233 3.8033 1.6215 4.2037 5.2021 4.5211 3.2575 4.0780 2.8646 3.5963 3.2660 3.2802 4.0992 6.1263 3.4436 6.0733 6.1783 6.4686 5.7062 1.6961 1.8312 2.0075 2.0888 9.2013 3.6969 1.2737 1.2561 4.2162 2.6700 6.7565 1.4546 1.4311 1.1582 1.3495 1.4332 1.7147 4.7793 3.1456 1.3390 1.3600 2.2723 2.1265 1.3205 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