Gaussian 09 GINC-KIMIK2028 CBGUSER 000265212 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.2945999999997 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,15,17,18,11,16,19,20,10,7,12,8,13,14,9,6,5,2,3,4,1/E:(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:43SO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s2s7;s8;s8;s9;s5s10;s1;s11;s13s15;s12;s12;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s7;s7;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24615.inp" -scrdir="/scratch/" chk=000265212.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 000265212 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 32 16 16 16 14 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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 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 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 14 9 5 5 13 7 8 27 9 28 29 10 11 12 13 30 15 31 17 18 16 19 20 16 32 33 21 34 22 35 23 36 24 37 25 38 25 39 26 40 26 41 42 43 1.8374 1.7646 1.2127 1.2217 1.2193 1.4809 1.5266 1.5011 1.1239 1.521 1.115 1.1104 1.4026 1.4049 1.4939 1.4012 1.0989 1.3988 1.0935 1.4023 1.4045 1.403 1.3961 1.3961 1.3951 1.0906 1.0948 1.397 1.0894 1.3971 1.0942 1.3994 1.0906 1.3989 1.0907 1.3998 1.0891 1.3982 1.0895 1.3992 1.089 1.3996 1.0892 1.0901 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 28 6 6 10 2 2 7 8 8 13 8 8 15 9 9 17 5 5 10 1 1 19 11 11 16 13 13 15 12 12 21 12 12 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 4 13 13 7 8 27 8 27 27 9 28 29 28 29 29 10 11 11 7 12 12 13 30 30 15 31 31 17 18 18 10 16 16 19 20 20 16 32 32 15 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 25 39 39 26 40 40 26 41 41 22 42 42 24 43 43 103.0126 124.6781 117.4275 117.8938 106.0994 109.0199 108.7922 112.9489 109.1809 110.6304 111.198 110.5442 111.1257 108.1539 110.1838 105.4411 118.969 121.5681 119.4616 121.4575 121.6031 116.938 119.2521 120.8647 119.878 120.5997 120.073 119.3259 122.5563 117.7181 119.7196 119.3777 119.1123 121.51 118.2364 120.0873 121.6097 120.4039 119.843 119.7531 118.7675 119.9699 121.2625 119.9661 120.6731 119.3582 120.1706 119.3298 120.4985 118.9667 120.8913 120.142 118.9903 120.8512 120.1584 120.1467 119.9266 119.9266 119.9199 119.9245 120.1549 120.0932 119.8727 120.0338 120.0846 119.9021 120.0133 120.0716 119.9256 120.0025 120.2543 119.8872 119.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 14 14 14 6 6 3 3 4 4 1 1 1 8 8 8 27 27 27 1 1 7 7 27 27 6 6 28 28 29 29 6 6 11 11 6 6 10 10 2 2 7 7 8 8 30 30 8 8 31 31 9 9 18 18 9 9 17 17 5 5 10 10 1 1 20 20 1 1 19 19 11 11 32 32 12 12 34 34 12 12 35 35 14 14 36 36 14 14 37 37 17 17 38 38 18 18 39 39 19 19 40 40 20 20 41 41 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 14 14 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 8 27 19 20 10 16 10 16 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 2 12 2 12 2 12 13 30 13 30 15 31 15 31 17 18 17 18 5 16 5 16 16 32 16 32 21 34 21 34 22 35 22 35 15 33 15 33 23 36 23 36 24 37 24 37 13 33 13 33 25 38 25 38 25 39 25 39 26 40 26 40 26 41 26 41 22 42 22 42 21 42 21 42 24 43 24 43 23 43 23 43 159.1075 -78.9711 41.7572 -108.879 74.0407 176.2878 -3.6823 -3.9825 176.0474 -163.0216 -42.8742 73.845 77.6008 -162.2518 -45.5326 -45.9313 74.2161 -169.0646 133.6093 -46.809 -108.7135 70.8682 14.0143 -166.404 13.9331 -165.6416 -107.6198 72.8056 137.6049 -41.9698 -179.5237 1.3097 0.8856 -178.281 179.7606 0.1935 -0.6596 179.7732 155.6597 -23.4508 -24.7664 156.1231 179.4261 -0.6046 -1.399 178.5704 0.1292 -179.8557 179.6995 -0.2853 -179.6307 -0.2153 -0.5374 178.878 -179.9971 0.3804 0.8662 -178.7563 -179.9545 0.1763 0.0761 -179.7931 -176.9047 3.0744 0.1289 -179.892 177.1636 -2.8452 0.184 -179.8248 0.1641 -179.9684 -179.8511 0.0164 -0.0918 179.8125 -179.5149 0.3893 -0.563 179.7299 179.055 -0.6521 -0.3275 179.8839 179.6933 -0.0953 -0.299 179.7298 179.7097 -0.2614 0.3978 -179.7978 -179.5064 0.298 -0.0696 -179.8739 179.6367 -0.1675 0.2145 -179.7181 -179.9973 0.0701 0.1033 -179.9641 -179.9256 0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 15689 LenP2D= 47984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.46D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00236 0.00417 0.00436 0.00620 0.00665 0.00940 0.01557 0.01644 0.01710 0.01936 0.02014 0.02035 0.02044 0.02061 0.02073 0.02075 0.02081 0.02091 0.02097 0.02100 0.02101 0.02102 0.02106 0.02108 0.02110 0.02114 0.02117 0.02122 0.02131 0.02137 0.02140 0.02157 0.02218 0.03131 0.04260 0.04654 0.05256 0.05452 0.08190 0.09341 0.09787 0.12516 0.15318 0.15763 0.15904 0.15982 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16011 0.16028 0.16042 0.17501 0.19658 0.19981 0.21876 0.21993 0.22000 0.22004 0.22031 0.22218 0.22920 0.23444 0.23587 0.23792 0.24161 0.24409 0.25009 0.25018 0.25048 0.25245 0.25337 0.27018 0.28643 0.29151 0.30226 0.30511 0.31427 0.32090 0.32582 0.32605 0.32956 0.33828 0.34250 0.34340 0.34406 0.34618 0.34739 0.34765 0.34806 0.34857 0.34867 0.34892 0.34912 0.34924 0.34964 0.35405 0.41392 0.41644 0.41745 0.41886 0.41955 0.42229 0.44961 0.45196 0.45322 0.45601 0.45703 0.45753 0.45825 0.45884 0.46088 0.46131 0.46501 0.48192 0.78511 0.95149 0.98188 RFO step: Lambda=-1.97967172D-08. 1 2 0.00050401 0.00000013 0.00000005 0.00000002 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 R40 R41 R42 R43 R44 R45 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 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.65446 3.48973 2.39253 2.44254 2.43908 2.80651 2.91179 2.86651 2.08137 2.90515 2.09765 2.09015 2.66915 2.68461 2.83541 2.66633 2.06559 2.66804 2.07129 2.68683 2.68761 2.66577 2.67442 2.67255 2.66529 2.06913 2.06523 2.66629 2.06927 2.66086 2.06941 2.67177 2.07014 2.67348 2.06870 2.67328 2.06983 2.67674 2.06972 2.67399 2.07014 2.67215 2.07019 2.07056 2.07031 1.74042 2.16186 2.05883 2.06249 1.84710 1.93974 1.85008 1.99714 1.90673 1.91633 1.95613 1.90925 1.93536 1.88514 1.91984 1.85461 2.09021 2.11857 2.07436 2.10120 2.11219 2.06964 2.08088 2.11739 2.08482 2.11274 2.08357 2.08662 2.13919 2.06360 2.08037 2.07377 2.07168 2.13774 2.09375 2.08782 2.10131 2.10151 2.09404 2.08761 2.05907 2.08904 2.13507 2.09951 2.10398 2.07967 2.10228 2.06127 2.11963 2.08895 2.09125 2.10292 2.08856 2.08865 2.10598 2.09576 2.09355 2.09388 2.09441 2.09446 2.09432 2.09692 2.08920 2.09705 2.09738 2.08873 2.09705 2.09402 2.09387 2.09529 2.09318 2.09460 2.09541 2.96700 -1.13827 0.94308 -1.34672 1.82103 3.12566 -0.01601 -0.01790 3.12362 -2.88552 -0.79516 1.24473 1.25584 -2.93699 -0.89710 -0.90047 1.18989 -3.05340 2.03822 -1.09199 -2.15419 0.99878 -0.00305 -3.13326 0.15345 -3.00721 -1.95095 1.17158 2.31510 -0.84557 -3.13337 0.02254 -0.00287 -3.13014 -3.14133 0.02465 0.01154 -3.10566 3.06421 -0.07010 -0.05819 3.09069 3.13483 -0.00668 -0.02081 3.12086 -0.01086 3.13878 3.10631 -0.02724 -3.13437 -0.00011 -0.00013 3.13412 3.13908 -0.00282 0.00453 -3.13737 -3.13407 0.00341 0.00744 -3.13825 -3.12430 0.00553 -0.00907 3.12075 3.11546 -0.02813 0.00014 3.13974 0.00135 -3.13602 3.13493 -0.00245 -0.00401 3.13792 -3.13837 0.00356 -0.00476 3.13741 3.13715 -0.00386 0.01025 -3.13720 -3.11949 0.01624 0.00764 3.14139 -3.13193 0.00182 0.00380 -3.13846 -3.13813 0.00279 0.00058 -3.14034 3.14159 0.00067 -0.00253 3.13935 -3.13824 0.00364 -0.00647 3.13484 -3.14018 0.00113 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -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 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00018 0.00000 -0.00003 -0.00002 0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00024 -0.00029 -0.00006 -0.00011 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00007 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00009 0.00007 -0.00001 -0.00003 -0.00009 -0.00011 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00006 -0.00004 -0.00008 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 0.00006 -0.00004 0.00002 -0.00008 -0.00006 0.00004 -0.00004 0.00006 -0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00011 -0.00004 0.00005 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00006 -0.00001 0.00003 0.00001 0.00005 0.00004 -0.00001 0.00014 -0.00023 0.00003 0.00006 -0.00009 0.00003 0.00009 0.00001 -0.00011 -0.00006 0.00003 0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00008 0.00006 -0.00008 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00013 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00028 0.00023 0.00022 -0.00031 -0.00039 -0.00025 -0.00027 -0.00019 -0.00021 0.00025 0.00048 0.00053 0.00036 0.00059 0.00064 0.00033 0.00057 0.00062 0.00023 0.00027 0.00017 0.00021 0.00021 0.00025 -0.00032 -0.00040 -0.00049 -0.00057 -0.00048 -0.00056 -0.00001 -0.00005 -0.00005 -0.00009 0.00003 0.00003 0.00007 0.00007 -0.00016 -0.00021 -0.00008 -0.00014 -0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00006 0.00009 0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00006 0.00003 0.00005 0.00005 -0.00006 0.00013 0.00001 -0.00008 -0.00009 -0.00015 -0.00017 -0.00001 -0.00003 -0.00004 -0.00006 -0.00005 -0.00004 -0.00008 -0.00007 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00009 0.00009 0.00008 0.00005 0.00010 0.00007 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00006 -0.00005 -0.00007 0.00002 0.00004 0.00005 0.00007 3.65439 3.48973 2.39253 2.44254 2.43907 2.80663 2.91175 2.86656 2.08137 2.90513 2.09763 2.09018 2.66914 2.68462 2.83544 2.66632 2.06558 2.66804 2.07129 2.68683 2.68760 2.66575 2.67438 2.67260 2.66531 2.06913 2.06523 2.66629 2.06927 2.66087 2.06941 2.67178 2.07014 2.67346 2.06871 2.67328 2.06983 2.67674 2.06972 2.67397 2.07015 2.67217 2.07019 2.07056 2.07031 1.74028 2.16186 2.05884 2.06248 1.84712 1.93964 1.85013 1.99714 1.90676 1.91634 1.95618 1.90928 1.93535 1.88529 1.91960 1.85464 2.09027 2.11848 2.07438 2.10129 2.11220 2.06953 2.08082 2.11742 2.08486 2.11274 2.08355 2.08664 2.13916 2.06361 2.08039 2.07374 2.07163 2.13782 2.09381 2.08774 2.10134 2.10149 2.09405 2.08762 2.05904 2.08906 2.13508 2.09951 2.10400 2.07966 2.10227 2.06127 2.11964 2.08892 2.09127 2.10293 2.08856 2.08852 2.10610 2.09576 2.09354 2.09389 2.09441 2.09446 2.09432 2.09693 2.08921 2.09703 2.09735 2.08875 2.09706 2.09402 2.09387 2.09530 2.09321 2.09456 2.09542 2.96728 -1.13805 0.94329 -1.34704 1.82064 3.12541 -0.01627 -0.01809 3.12341 -2.88527 -0.79468 1.24526 1.25620 -2.93639 -0.89645 -0.90013 1.19046 -3.05279 2.03845 -1.09172 -2.15402 0.99900 -0.00283 -3.13301 0.15313 -3.00762 -1.95144 1.17100 2.31461 -0.84613 -3.13338 0.02249 -0.00292 -3.13023 -3.14130 0.02468 0.01161 -3.10559 3.06405 -0.07031 -0.05827 3.09055 3.13482 -0.00668 -0.02078 3.12090 -0.01090 3.13878 3.10626 -0.02725 -3.13437 -0.00008 -0.00007 3.13421 3.13912 -0.00279 0.00451 -3.13741 -3.13403 0.00347 0.00747 -3.13821 -3.12424 0.00547 -0.00895 3.12076 3.11538 -0.02823 -0.00001 3.13957 0.00134 -3.13605 3.13488 -0.00251 -0.00406 3.13788 -3.13845 0.00349 -0.00479 3.13738 3.13714 -0.00388 0.01023 -3.13722 -3.11940 0.01634 0.00772 3.14144 -3.13183 0.00188 0.00381 -3.13846 -3.13814 0.00279 0.00061 -3.14031 -3.14155 0.00071 -0.00257 3.13928 -3.13828 0.00357 -0.00645 3.13488 -3.14013 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.002424 0.000504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.348762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 14 9 5 5 13 7 8 27 9 28 29 10 11 12 13 30 15 31 17 18 16 19 20 16 32 33 21 34 22 35 23 36 24 37 25 38 25 39 26 40 26 41 42 43 1.9339 1.8467 1.2661 1.2925 1.2907 1.4851 1.5409 1.5169 1.1014 1.5373 1.11 1.1061 1.4125 1.4206 1.5004 1.411 1.0931 1.4119 1.0961 1.4218 1.4222 1.4107 1.4152 1.4143 1.4104 1.0949 1.0929 1.4109 1.095 1.4081 1.0951 1.4138 1.0955 1.4147 1.0947 1.4146 1.0953 1.4165 1.0952 1.415 1.0955 1.414 1.0955 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 6 3 3 4 1 1 1 7 7 8 6 6 6 9 9 28 6 6 10 2 2 7 8 8 13 8 8 15 9 9 17 5 5 10 1 1 19 11 11 16 13 13 15 12 12 21 12 12 22 14 14 23 14 14 24 17 17 25 18 18 25 19 19 26 20 20 26 21 21 22 23 23 24 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 4 13 13 7 8 27 8 27 27 9 28 29 28 29 29 10 11 11 7 12 12 13 30 30 15 31 31 17 18 18 10 16 16 19 20 20 16 32 32 15 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 25 39 39 26 40 40 26 41 41 22 42 42 24 43 43 99.7185 123.8656 117.9626 118.1718 105.8312 111.139 106.0017 114.4279 109.2476 109.7979 112.078 109.3918 110.8882 108.0108 109.9985 106.2616 119.7602 121.3848 118.8519 120.3896 121.0197 118.5814 119.2258 121.3175 119.4516 121.0508 119.3799 119.5547 122.5667 118.2354 119.1966 118.8182 118.6983 122.4835 119.9632 119.6232 120.3965 120.4075 119.9797 119.6112 117.9761 119.693 122.3305 120.2932 120.5494 119.156 120.4519 118.1022 121.4459 119.6881 119.8199 120.4885 119.6656 119.6706 120.6638 120.078 119.9515 119.9705 120.001 120.0036 119.9954 120.1445 119.7023 120.1524 120.1713 119.6752 120.152 119.9784 119.97 120.0515 119.9304 120.0117 120.0579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 6 6 3 3 4 4 1 1 1 8 8 8 27 27 27 1 1 7 7 27 27 6 6 28 28 29 29 6 6 11 11 6 6 10 10 2 2 7 7 8 8 30 30 8 8 31 31 9 9 18 18 9 9 17 17 5 5 10 10 1 1 20 20 1 1 19 19 11 11 32 32 12 12 34 34 12 12 35 35 14 14 36 36 14 14 37 37 17 17 38 38 18 18 39 39 19 19 40 40 20 20 41 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 14 14 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 7 8 27 19 20 10 16 10 16 9 28 29 9 28 29 9 28 29 10 11 10 11 10 11 2 12 2 12 2 12 13 30 13 30 15 31 15 31 17 18 17 18 5 16 5 16 16 32 16 32 21 34 21 34 22 35 22 35 15 33 15 33 23 36 23 36 24 37 24 37 13 33 13 33 25 38 25 38 25 39 25 39 26 40 26 40 26 41 26 41 22 42 22 42 21 42 21 42 24 43 24 43 23 43 23 169.9965 -65.2182 54.0343 -77.1616 104.3375 179.0871 -0.917 -1.0255 178.9703 -165.3282 -45.5593 71.3178 71.9541 -168.2769 -51.3999 -51.5931 68.1759 -174.9471 116.7815 -62.5665 -123.4259 57.2261 -0.1746 -179.5226 8.7921 -172.3005 -111.781 67.1264 132.6452 -48.4474 -179.529 1.2917 -0.1645 -179.3439 -179.9849 1.4123 0.6613 -177.9414 175.5662 -4.0162 -3.3341 177.0835 179.6127 -0.3829 -1.1924 178.812 -0.6221 179.839 177.9782 -1.5606 -179.5861 -0.0064 -0.0075 179.5721 179.8562 -0.1614 0.2594 -179.7583 -179.5691 0.1956 0.4265 -179.8087 -179.0089 0.3167 -0.5198 178.8058 178.5025 -1.6119 0.0083 179.8938 0.0775 -179.6807 179.618 -0.1401 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 346.2945999999997 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2.942786 6.592665 6.388162 6.076185 5.652432 3.955667 5.187096 3.652777 6.429550 4.181510 3.624375 7.702463 4.617771 2.175140 4.148809 4.631160 7.990420 8.868116 3.443528 1.094707 9.342150 10.099687 3.925762 2.186228 10.313950 3.447558 4.453266 5.566906 5.178871 4.702318 3.734581 4.620792 5.378225 7.319175 8.893207 4.343275 0.000000 7.346892 5.836107 11.207460 10.635732 10.351936 6.582266 5.047697 7.256467 4.735480 8.301937 7.189402 3.448699 9.147822 9.092333 8.162790 9.109620 2.175680 3.922688 9.702862 9.990039 1.095304 3.443947 11.082427 11.336979 2.179214 11.834028 7.092032 4.876769 4.660722 8.625548 6.612246 8.363423 9.957780 2.491280 5.017456 9.225171 9.745339 0.000000 8.807567 4.891926 10.051865 9.308293 9.281882 7.225957 6.036255 7.560408 4.681596 7.930777 7.907040 3.448538 8.585738 10.077260 8.562999 8.897683 3.924802 2.173608 10.346963 11.014165 3.443775 1.095249 11.502534 12.110806 2.181086 12.335043 7.284525 6.293584 6.178869 7.948431 7.929789 9.035059 9.586811 5.019717 2.527091 9.806779 11.004018 4.348501 0.000000 5.008334 7.101195 7.737592 6.063601 6.682730 5.477002 6.810558 5.900545 7.521061 5.608394 6.981907 8.956063 6.482490 3.437951 7.705949 7.495958 9.659187 9.800265 2.175747 3.926575 11.032097 11.154520 1.095473 3.442937 11.718695 2.181646 4.827870 6.803610 7.572705 5.019914 7.444765 8.627272 8.271081 9.262281 9.478769 2.512504 5.021222 11.660755 11.866382 0.000000 5.003201 8.175666 6.483151 6.125837 5.922614 5.821487 7.263679 5.403038 8.318207 5.313221 5.632604 9.721986 5.463650 3.437367 5.792294 5.717853 10.207212 10.753920 3.926052 2.176287 11.594892 12.075650 3.443113 1.095497 12.461815 2.180782 5.940838 7.636207 7.456501 5.535708 6.031483 6.314471 6.188060 9.624906 10.585464 5.021359 2.515427 12.086449 12.894266 4.350175 0.000000 9.000882 6.154056 11.528324 10.928643 10.744147 7.802697 6.345922 8.307937 5.432455 9.046021 8.390924 3.932825 9.775431 10.572914 9.177256 9.855120 3.440013 3.438632 11.024112 11.505526 2.179531 2.182058 12.324921 12.760781 1.095695 13.137589 8.104004 6.368927 6.185445 9.239237 8.079484 9.454109 10.599882 4.336007 4.357439 10.483137 11.351176 2.509155 2.512721 12.794506 13.530418 0.000000 5.767432 8.382470 7.174115 6.112298 6.430310 6.407023 7.904821 6.316743 8.761668 5.930076 7.036412 10.242874 6.335580 3.920968 7.389310 7.071832 10.903764 11.148160 3.443759 3.444389 12.313893 12.528423 2.180208 2.179824 13.066089 1.095560 6.083434 8.121618 8.417574 5.668521 7.557334 8.147674 7.613851 10.428118 10.832789 4.352439 4.353929 12.906341 13.267820 2.513251 2.513041 14.157870 0.000000 0.2578336 0.1107582 0.0899094 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= 285 285 285 285 285 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 96737 LenC2= 15600 LenP2D= 47640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.97D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 282 283 283 284 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1486.79055703642 -1486.27302937797 0.517527658456 -1484.66561348148 1.607415896482 -1487.14275092281 -2.477137441324 -1487.21022405627 -0.067473133461 -1487.19872483123 0.011499225035 -1487.27904052704 -0.080315695804 -1487.31432065538 -0.035280128346 -1487.31476370804 -0.000443052656 -1487.31506268285 -0.000298974814 -1487.31507566922 -0.000012986368 -1487.31515249926 -0.000076830042 -1487.31515641590 -0.000003916636 -1487.31514890174 0.000007514156 -1487.31515961525 -0.000010713505 -1487.31516256345 -0.000002948196 -1487.31516264382 -0.000000080370 -1487.31516264663 -0.000000002812 -1487.31516264681 -0.000000000188 -1487.31516264684 -0.000000000024 -1487.31516265 20 1.482507692755e+03 -8.068443245368e+03 2.806604921926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05114909e+00 1.81658181e+00 1.05049325e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 8 7 6 6 6 6 6 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 0.019176175 0.034699605 0.019756536 -0.031148123 -0.045028215 -0.052904057 -0.016379632 -0.077350663 0.053639755 -0.002700465 0.006495788 -0.096550390 0.015379366 0.057572955 0.035737042 0.000649462 -0.005749361 -0.017571300 0.005447042 0.008245303 0.005979745 0.002750143 -0.006861243 -0.008740091 0.030947545 0.038125047 0.046653830 -0.001168959 -0.003795464 -0.011277469 0.004323119 0.004978054 0.007417885 -0.007834816 -0.002460369 -0.003586138 0.002227302 0.007392127 0.006333737 -0.004995376 -0.001850325 -0.002440320 0.001456552 0.002292749 0.009034240 -0.004403726 -0.015279195 0.002302961 -0.003064267 0.007449842 0.005415206 -0.001001696 -0.009809919 -0.006261847 -0.001870166 0.007514202 -0.007421395 -0.005513878 -0.008695470 0.004719334 0.004467018 0.008585098 0.004043862 0.002564019 -0.009485527 -0.004119102 -0.003691117 0.006623924 -0.007214495 -0.005773461 -0.008048022 0.002870798 0.011649120 0.001102595 0.002272484 -0.010807123 -0.000862001 -0.004387890 0.003599993 0.001263937 0.012506171 -0.002089036 -0.002686592 -0.000286368 -0.000853891 -0.000287672 -0.002510477 -0.000556424 0.000115774 0.003566545 -0.000898242 0.001870180 -0.000581694 -0.000056354 -0.000229882 0.002882616 -0.000085815 0.000179666 -0.001554958 -0.002211213 0.003039621 0.001423689 -0.001619464 0.000228023 -0.000021657 0.003000593 0.001029861 0.000431136 0.001060746 -0.000106070 0.002210681 0.002060624 0.003438969 0.001551598 0.002173280 -0.003204209 -0.000879878 -0.001439964 0.002819922 -0.003158613 -0.002646508 -0.003069664 0.001558806 0.003789705 0.000006305 0.000603593 -0.003912090 -0.000209685 -0.001444111 0.096550390 0.017306062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1487.34527540600 -1487.34541210913 -0.000136703123 -1487.34541321537 -0.000001106243 -1487.34542420711 -0.000010991745 -1487.34541002272 0.000014184396 -1487.34542598854 -0.000015965824 -1487.34542575765 0.000000230888 -1487.34542988299 -0.000004125337 -1487.34543078472 -0.000000901725 -1487.34543078526 -0.000000000539 -1487.34543078540 -0.000000000144 -1487.34543078539 0.000000000005 -1487.34543079 12 1.480874581355e+03 -8.009058893046e+03 2.778098025828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 939524096 MDV= 939336371 LenX= 939336371 LenY= 939244726 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.088820 -18.794107 -18.793656 -18.768415 -14.204479 -10.004915 -9.970779 -9.954727 -9.943234 -9.940605 -9.935855 -9.934041 -9.933410 -9.932234 -9.931828 -9.931570 -9.930849 -9.930414 -9.929307 -9.926951 -9.925404 -9.919152 -9.918429 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74106 1.22733 0.97825 1.00747 1.07149 0.88131 1.78966 1.79685 1.80836 0.21218 0.21196 0.20961 0.58859 0.66922 0.82366 0.32086 0.62145 0.85729 1.13254 0.85914 0.97560 0.87526 1.30002 1.04290 1.02093 0.40924 0.30167 0.29762 1.13276 0.85883 0.99070 0.93037 1.07029 0.97848 1.23776 0.36953 0.25851 0.38506 1.13276 0.85882 0.99176 0.92909 1.09735 1.30635 0.88202 0.38193 0.43217 0.19078 1.15967 0.83046 0.89528 0.64929 0.96779 0.97866 0.95931 0.28500 0.16155 0.09435 1.17439 0.81392 0.70468 0.86265 0.84388 0.80845 0.93289 0.12626 0.13247 0.31901 1.17424 0.81407 0.71960 0.67958 0.85321 0.91406 0.92038 0.05521 0.18507 0.18444 1.17441 0.81391 0.75741 0.36352 0.79583 0.87414 0.91027 0.10847 -0.15832 -0.30826 1.17465 0.81372 0.79154 0.36448 0.92353 0.77246 0.75602 0.02428 0.11723 0.11874 1.17437 0.81392 0.75577 0.59029 0.77426 0.87757 0.96482 0.19541 0.16032 0.23014 1.17440 0.81398 0.75473 0.56903 0.77702 0.90666 0.92030 0.23243 0.15413 0.08150 1.17437 0.81386 0.75350 0.46954 0.89761 0.86780 0.83951 -0.09520 -0.05859 0.04456 1.17440 0.81394 0.76781 0.36616 0.82961 0.83946 0.90387 0.16768 -0.04587 -0.20159 1.17445 0.81400 0.74275 0.60217 0.83539 0.80914 0.91798 0.03118 0.22021 0.00798 1.17440 0.81411 0.75451 0.53540 0.78552 0.88408 0.94113 0.18235 -0.01334 0.14335 1.17438 0.81403 0.75457 0.58577 0.78287 0.92672 0.90374 0.19644 0.15374 0.09296 1.17439 0.81399 0.75346 0.57215 0.93121 0.85962 0.81700 0.03818 0.18296 0.19524 1.17441 0.81401 0.75623 0.56099 0.92597 0.86023 0.81510 0.05705 0.18374 0.19899 1.17442 0.81406 0.75681 0.52467 0.91454 0.77649 0.91121 0.06931 0.22717 0.07118 1.17443 0.81405 0.75827 0.52965 0.89833 0.76430 0.93719 -0.04945 0.20567 0.21058 1.17441 0.81410 0.75402 0.53437 0.91622 0.86409 0.82662 0.01329 0.15523 0.19522 1.17441 0.81413 0.75558 0.53348 0.92457 0.86076 0.82041 0.02753 0.14774 0.16924 1.17443 0.81416 0.75781 0.51587 0.89667 0.76943 0.93475 -0.00932 0.21316 0.14382 1.17443 0.81416 0.75778 0.51512 0.90917 0.77212 0.91981 0.07558 0.23515 0.03696 1.17445 0.81413 0.76016 0.53205 0.94428 0.84194 0.80468 0.14794 0.07167 0.12947 1.17443 0.81418 0.75765 0.53073 0.92544 0.76612 0.90709 0.14079 0.21716 -0.00867 0.51057 0.17048 0.50307 0.23342 0.50911 0.24155 0.50569 0.19963 0.51455 0.23841 0.51443 0.24980 0.50684 0.20620 0.51839 0.23511 0.50941 0.21056 0.51375 0.23492 0.51351 0.23592 0.51523 0.25136 0.51487 0.24807 0.51499 0.25232 0.51508 0.25262 0.51498 0.24857 0.51510 0.25142 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 40 41 42 43 S O O O N C C C C C 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 0.183392 -0.214902 -0.212298 -0.203031 0.018646 -0.718610 -0.499863 0.668629 0.143367 -0.536865 -0.384193 0.293032 0.384532 -0.155269 -0.201495 -0.385213 -0.338191 -0.346728 -0.239857 -0.243032 -0.247564 -0.227845 -0.210766 -0.210280 -0.220782 -0.224923 0.318956 0.263514 0.249338 0.294686 0.247039 0.235773 0.286968 0.246499 0.280032 0.251328 0.250571 0.233411 0.237065 0.232689 0.232306 0.236454 0.233481 0.00000 1.55158702e+00 1.74929079e+00 1.20857493e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9437 4.4463 3.0719 6.6902 -127.3454 -180.8293 -149.2453 -7.0418 1.0764 -7.5177 25.1279 -28.3560 3.2281 -7.0418 1.0764 -7.5177 148.8539 17.1477 -10.1949 102.9290 32.6313 -17.4944 -13.9078 -12.7107 1.0430 46.7543 -9006.8363 -4439.1584 -1270.4105 -181.3253 171.5674 -298.7971 83.1800 167.0282 49.7619 -2684.1838 -2010.3006 -842.3917 124.8751 47.9313 -88.2521 0 -1487.3454308 5.947E-9 1.054E-5 18.6819797,-21.0819574,2.3999777,-5.2353745,0.8002467,-5.5892175 C01 [X(C21H17N1O3S1)] 1.551587 1.7492908 1.2085749 @ 0.000007587 -0.000006182 0.000017122 0.000004736 0.000003886 -0.000007841 -0.000001624 -0.000016208 -0.000003184 -0.000000826 0.000001184 -0.000018262 -0.000007303 -0.000002420 -0.000008534 0.000012792 0.000023820 0.000003825 -0.000009326 0.000023083 -0.000023171 -0.000013640 -0.000015206 0.000000438 -0.000011862 -0.000016198 0.000023991 -0.000003344 -0.000007008 -0.000022337 -0.000002875 0.000000181 0.000002878 0.000006830 0.000003657 -0.000008384 0.000027284 0.000038404 0.000028117 -0.000003705 0.000004151 -0.000033169 0.000008868 0.000005965 -0.000000101 -0.000014172 -0.000023947 -0.000017040 -0.000004231 0.000003369 0.000000370 0.000000168 0.000004737 0.000001641 0.000019114 -0.000007535 0.000015814 -0.000026642 -0.000016036 0.000016215 -0.000000527 0.000000114 0.000002070 -0.000000203 0.000005967 0.000000006 -0.000011154 -0.000002418 0.000011260 0.000002734 0.000001155 0.000009514 -0.000001900 0.000001097 0.000000910 0.000008802 0.000004783 -0.000008361 -0.000001091 0.000000678 -0.000003032 -0.000006839 0.000000763 0.000011811 0.000010877 -0.000018743 0.000004366 -0.000001275 0.000002293 0.000001842 -0.000000621 -0.000001637 -0.000001814 0.000000049 -0.000005404 -0.000002644 0.000003062 -0.000003115 -0.000007941 0.000001129 -0.000001819 0.000005593 -0.000000927 0.000005118 -0.000002366 -0.000002453 0.000005095 0.000003314 0.000015155 -0.000003856 0.000002536 -0.000000800 0.000000456 0.000002329 0.000000125 0.000003529 -0.000000366 -0.000002051 0.000001898 0.000002368 0.000000513 -0.000003819 0.000000424 -0.000000433 0.000003014 0.000000027 -0.000000001 0.000003154 -0.000000235 346.2945999999997 AuxInfo=1/0/N:25,26,21,22,23,24,15,17,18,11,16,19,20,10,7,12,8,13,14,9,6,5,2,3,4,1/E:(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:43SO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s2s7;s8;s8;s9;s5s10;s1;s11;s13s15;s12;s12;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s7;s7;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000265212 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.2945999999997 0 1 AuxInfo=1/0/N:25,26,21,22,23,24,15,17,18,11,16,19,20,10,7,12,8,13,14,9,6,5,2,3,4,1/E:(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:43SO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s2s7;s8;s8;s9;s5s10;s1;s11;s13s15;s12;s12;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s7;s7;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25654.inp" -scrdir="/scratch/" chk=000265212-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 000265212 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 32 16 16 16 14 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 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 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 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| 0.000163 0.000044 0.085346 0.026243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2262.7408616525 302 704 302 95 95 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 43 43 43 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 0 0 0 0 346.2945999999997 AuxInfo=1/0/N:25,26,21,22,23,24,15,17,18,11,16,19,20,10,7,12,8,13,14,9,6,5,2,3,4,1/E:(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:43SO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s2s7;s8;s8;s9;s5s10;s1;s11;s13s15;s12;s12;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s7;s7;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.635933 0.000000 7.324946 6.356694 0.000000 6.397917 5.117972 2.279439 0.000000 6.253128 5.248713 1.292534 1.290704 0.000000 1.933859 2.783934 6.167850 5.133928 5.026886 0.000000 2.782055 2.436313 7.173998 6.248676 6.092289 1.540853 0.000000 2.855973 3.181362 4.817232 4.188453 3.788531 1.516894 2.570675 0.000000 4.197833 1.266075 7.080350 6.064052 6.014957 2.553109 1.537339 3.202885 0.000000 3.905074 3.384578 3.651594 2.776461 2.493321 2.534359 3.676828 1.412452 3.889185 0.000000 3.381656 4.156542 5.011545 5.010582 4.272029 2.561973 3.157836 1.420636 3.900403 2.439214 0.000000 5.384785 2.410843 8.202007 7.343248 7.233824 3.941693 2.611853 4.529982 1.500434 5.261119 4.941574 0.000000 5.037930 4.451855 2.382535 2.383599 1.485143 3.826246 4.851566 2.435556 4.973068 1.410963 2.786914 6.200721 0.000000 1.846688 5.446664 6.740391 5.682336 5.685904 2.890635 4.234659 3.309791 5.399650 3.770272 4.033900 6.773858 4.760471 0.000000 4.665330 5.066216 4.179690 4.800754 3.775250 3.861274 4.486503 2.465908 4.989672 2.830618 1.411868 5.938929 2.417831 4.989095 0.000000 5.382664 5.207844 2.770322 3.650271 2.491524 4.375405 5.210404 2.858535 5.465966 2.473603 2.449168 6.521995 1.410666 5.317470 1.410410 0.000000 5.571117 3.704256 9.239453 8.517268 8.304437 4.528425 3.005987 5.224747 2.563105 6.201443 5.380236 1.421809 7.132654 7.196683 6.442225 7.263700 0.000000 6.661290 2.831899 8.462148 7.594452 7.562563 5.054344 3.902822 5.466832 2.508612 5.925607 5.926324 1.422220 6.732463 7.904201 6.735111 7.120237 2.452971 0.000000 2.832625 5.622896 7.133345 5.683921 5.997875 3.520251 4.836948 4.125304 5.781267 4.263779 5.130519 7.192441 5.342438 1.415241 6.066907 6.173737 7.748423 8.206272 0.000000 2.827055 6.388224 6.380488 5.713411 5.520325 3.815069 5.192105 3.714134 6.363122 4.036897 4.082442 7.729059 4.646985 1.414251 4.707947 4.977563 8.132002 8.849723 2.455292 0.000000 6.940865 4.866607 10.362981 9.721724 9.490949 5.936810 4.416688 6.570771 3.848992 7.507182 6.628132 2.456856 8.357132 8.596983 7.586546 8.416207 1.410940 2.827390 9.140207 9.522067 0.000000 7.840679 4.239350 9.672381 8.921425 8.845522 6.344768 5.067909 6.761536 3.811550 7.277759 7.074515 2.456672 8.014452 9.195076 7.832172 8.288227 2.829555 1.408067 9.529774 10.138921 2.451547 0.000000 4.150416 6.683043 7.170696 5.702178 6.131799 4.754153 6.154932 5.085284 7.000206 4.912270 6.058431 8.451452 5.764070 2.446199 6.775120 6.657758 9.091229 9.382401 1.413842 2.831104 10.487342 10.738972 0.000000 4.147063 7.343473 6.434868 5.741957 5.677394 4.980355 6.440909 4.765418 7.491992 4.725989 5.209314 8.916387 5.137685 2.445845 5.601670 5.578658 9.423188 9.954511 2.830559 1.414746 10.824626 11.287249 2.449175 0.000000 7.963473 5.082361 10.559967 9.903276 9.733872 6.718751 5.276793 7.239040 4.336830 7.977293 7.381874 2.837131 8.748880 9.503658 8.214776 8.877653 2.447985 2.446137 9.948642 10.441985 1.414639 1.416471 11.241578 11.683956 0.000000 4.671884 7.472821 6.834506 5.733222 5.979536 5.369065 6.851993 5.359901 7.770576 5.121622 6.094121 9.238058 5.672586 2.825411 6.574032 6.392111 9.851860 10.194944 2.451645 2.451911 11.261971 11.560905 1.415016 1.414040 12.049036 0.000000 2.475327 2.558688 6.191753 4.780222 4.953414 1.101412 2.169389 2.155419 2.725694 2.597993 3.460363 4.193435 4.005832 2.944305 4.621274 4.856801 4.978523 5.134539 3.105217 4.046008 6.364144 6.485290 4.276136 5.004451 7.011975 5.099322 0.000000 2.787241 3.085171 8.169235 7.091057 7.041635 2.177653 1.110026 3.502937 2.156582 4.584740 4.113765 2.919018 5.839111 4.370310 5.490741 6.246413 3.018010 4.246951 4.834423 5.489418 4.367141 5.290571 6.221225 6.743874 5.341160 7.055249 2.555837 0.000000 3.059889 3.216296 7.359509 6.760990 6.400981 2.193832 1.106059 2.785860 2.179410 4.071296 2.833508 2.816825 5.037136 4.661210 4.123747 5.090402 2.832601 4.163076 5.504816 5.411168 4.169088 5.163442 6.814341 6.742650 5.167758 7.351197 3.093868 1.772885 0.000000 4.163164 3.212615 3.970330 2.428699 2.687210 2.760365 3.933387 2.189699 3.972146 1.093063 3.442701 5.402254 2.168464 3.827327 3.923159 3.450974 6.465529 5.959431 3.942788 4.307436 7.773234 7.355106 4.500120 4.830756 8.161081 4.915980 2.359899 4.698861 4.574015 0.000000 3.182832 4.553162 6.082812 6.083247 5.367639 2.769412 2.999829 2.178864 3.990196 3.431277 1.096079 4.841238 3.882629 4.225581 2.172878 3.437514 4.985934 5.977160 5.435645 4.331165 6.193543 7.012158 6.488872 5.603061 7.107672 6.561682 3.829155 3.811636 2.359472 4.352132 0.000000 5.338968 5.952960 4.841280 5.772890 4.659157 4.737124 5.188639 3.454706 5.738547 3.925518 2.176512 6.515776 3.414494 5.766687 1.094934 2.171234 6.848713 7.320626 6.945994 5.355309 7.889150 8.297196 7.653047 6.255600 8.556121 7.351504 5.590929 6.155893 4.626616 5.018092 2.499783 0.000000 6.426705 6.152159 2.424005 3.970463 2.688507 5.467720 6.274518 3.950959 6.456898 3.452648 3.453361 7.437667 2.170647 6.259332 2.198253 1.092875 8.182677 7.935440 7.097181 5.769038 9.268811 9.046576 7.450324 6.211078 9.662551 7.045846 5.921645 7.322551 6.107053 4.333963 4.358253 2.536061 0.000000 4.865601 4.060085 9.316041 8.624762 8.362765 4.157745 2.640258 4.962287 2.804526 6.110384 5.022719 2.191637 7.087214 6.601999 6.188765 7.149158 1.095012 3.451458 7.253293 7.512586 2.166845 3.924482 8.633094 8.854251 3.434352 9.351520 4.747253 2.481211 2.275211 6.445596 4.457488 6.548655 8.107717 0.000000 6.840865 2.469800 7.858840 6.885569 6.961523 5.077967 4.200173 5.361053 2.671718 5.557598 5.976096 2.165450 6.311728 7.865851 6.681986 6.849124 3.434667 1.095082 8.054669 8.792694 3.922172 2.188768 9.125641 9.788207 3.448613 9.938586 4.988075 4.656776 4.624343 5.465176 6.221624 7.365816 7.622412 4.344156 0.000000 2.954578 5.233949 7.686483 6.047151 6.474857 3.452043 4.550670 4.379257 5.385208 4.581106 5.509029 6.733744 5.815347 2.178273 6.578983 6.726728 7.294919 7.711302 1.095471 3.445040 8.650615 9.003516 2.184181 3.925882 9.423424 3.447007 2.834096 4.369969 5.360010 4.118542 5.756050 7.492193 7.706293 6.848320 7.573325 0.000000 2.942787 6.592665 6.388162 6.076185 5.652432 3.955667 5.187096 3.652777 6.429551 4.181509 3.624375 7.702462 4.617771 2.175140 4.148810 4.631160 7.990420 8.868116 3.443528 1.094707 9.342150 10.099687 3.925761 2.186228 10.313950 3.447557 4.453266 5.566906 5.178871 4.702318 3.734581 4.620792 5.378225 7.319175 8.893207 4.343274 0.000000 7.346892 5.836107 11.207460 10.635732 10.351937 6.582266 5.047697 7.256467 4.735479 8.301937 7.189402 3.448700 9.147822 9.092333 8.162790 9.109621 2.175681 3.922688 9.702861 9.990038 1.095305 3.443948 11.082428 11.336980 2.179215 11.834028 7.092033 4.876769 4.660722 8.625548 6.612246 8.363423 9.957779 2.491280 5.017456 9.225172 9.745339 0.000000 8.807567 4.891927 10.051865 9.308294 9.281882 7.225958 6.036256 7.560408 4.681596 7.930778 7.907040 3.448538 8.585738 10.077260 8.563000 8.897684 3.924802 2.173609 10.346963 11.014165 3.443776 1.095249 11.502535 12.110807 2.181086 12.335043 7.284525 6.293584 6.178869 7.948431 7.929789 9.035059 9.586811 5.019717 2.527091 9.806780 11.004018 4.348501 0.000000 5.008335 7.101195 7.737593 6.063601 6.682730 5.477002 6.810559 5.900545 7.521062 5.608394 6.981907 8.956063 6.482490 3.437952 7.705950 7.495958 9.659188 9.800266 2.175747 3.926575 11.032097 11.154520 1.095474 3.442938 11.718695 2.181647 4.827870 6.803611 7.572705 5.019914 7.444765 8.627273 8.271081 9.262281 9.478769 2.512504 5.021222 11.660755 11.866383 0.000000 5.003202 8.175665 6.483151 6.125837 5.922614 5.821487 7.263679 5.403038 8.318207 5.313221 5.632603 9.721986 5.463650 3.437367 5.792294 5.717853 10.207212 10.753920 3.926052 2.176287 11.594891 12.075650 3.443112 1.095497 12.461815 2.180782 5.940838 7.636207 7.456501 5.535709 6.031483 6.314471 6.188060 9.624906 10.585464 5.021359 2.515427 12.086449 12.894267 4.350175 0.000000 9.000882 6.154056 11.528324 10.928643 10.744147 7.802697 6.345922 8.307937 5.432455 9.046021 8.390924 3.932825 9.775431 10.572914 9.177256 9.855120 3.440013 3.438632 11.024112 11.505526 2.179532 2.182058 12.324921 12.760782 1.095695 13.137589 8.104005 6.368927 6.185445 9.239237 8.079484 9.454109 10.599882 4.336007 4.357438 10.483138 11.351176 2.509156 2.512721 12.794506 13.530418 0.000000 5.767432 8.382470 7.174115 6.112297 6.430310 6.407023 7.904820 6.316743 8.761668 5.930076 7.036411 10.242873 6.335579 3.920968 7.389310 7.071831 10.903764 11.148160 3.443759 3.444388 12.313893 12.528422 2.180207 2.179824 13.066089 1.095560 6.083434 8.121618 8.417574 5.668521 7.557333 8.147673 7.613850 10.428117 10.832789 4.352439 4.353928 12.906341 13.267820 2.513251 2.513041 14.157869 0.000000 C21H17NO3S 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 0 0 0 0 346.2945999999997 AuxInfo=1/0/N:25,26,21,22,23,24,15,17,18,11,16,19,20,10,7,12,8,13,14,9,6,5,2,3,4,1/E:(3,4)(5,6)(8,9)(12,13)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:43SO1O1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1;s6;s6;s2s7;s8;s8;s9;s5s10;s1;s11;s13s15;s12;s12;s14;s14;s17;s18;s19;s20;s21s22;s23s24;s6;s7;s7;s10;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578336 0.1107582 0.0899094 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= 18915 NPrTT= 96737 LenC2= 15600 LenP2D= 47640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 6.97D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 280 281 282 283 284 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1486.81068915230 -1486.19269077430 0.617998378000 -1484.66782191019 1.524868864113 -1487.14210197537 -2.474280065181 -1487.20830920445 -0.066207229083 -1487.10466598405 0.103643220400 -1487.30806380537 -0.203397821318 -1487.34270322263 -0.034639417262 -1487.34430510494 -0.001601882313 -1487.34540617924 -0.001101074292 -1487.34542157328 -0.000015394044 -1487.34542962631 -0.000008053027 -1487.34539160116 0.000038025149 -1487.34538779539 0.000003805773 -1487.34539367577 -0.000005880387 -1487.34538963683 0.000004038943 -1487.34539985964 -0.000010222807 -1487.34540147642 -0.000001616781 -1487.34540149774 -0.000000021324 -1487.34540149867 -0.000000000928 -1487.34540149872 -0.000000000050 -1487.34540149868 0.000000000036 -1487.34540150 22 1.480874739758e+03 -8.009059011138e+03 2.778098008229e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 6.18D+02 1.01D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.48D+02 6.24D+00. 129 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.33D+00 8.72D-02. 129 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.77D-04 2.52D-03. 110 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.61D-07 4.23D-05. 18 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.79D-11 5.47D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.55D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 647 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.841 18.017 231.562 -24.352 -10.519 222.980 552.932 88.976 468.911 -70.860 -29.240 545.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6941.500S Mon Mar 5 12:21:15 2018 -88.08883 -18.79410 -18.79365 -18.76843 -14.20447 -10.00492 -9.97077 -9.95473 -9.94323 -9.94059 -9.93585 -9.93404 -9.93341 -9.93223 -9.93183 -9.93157 -9.93085 -9.93040 -9.92931 -9.92695 -9.92541 -9.91915 -9.91843 -9.91757 -9.91727 -9.91698 -7.68979 -5.71313 -5.70870 -5.69854 -1.10291 -0.96416 -0.94732 -0.81666 -0.79929 -0.79130 -0.76601 -0.73102 -0.71700 -0.70652 -0.69768 -0.69172 -0.68570 -0.64799 -0.63885 -0.60423 -0.58093 -0.56594 -0.56006 -0.55549 -0.53903 -0.52055 -0.50471 -0.48835 -0.48004 -0.46599 -0.46180 -0.45592 -0.45263 -0.43764 -0.43615 -0.42302 -0.41773 -0.41297 -0.41220 -0.40822 -0.40574 -0.39488 -0.38768 -0.38485 -0.38016 -0.37070 -0.36188 -0.35338 -0.34733 -0.34089 -0.33673 -0.33126 -0.32874 -0.32105 -0.31906 -0.31412 -0.31335 -0.29034 -0.26298 -0.25484 -0.25085 -0.25055 -0.24800 -0.24540 -0.23669 -0.23479 -0.23180 -0.21829 -0.20346 -0.13213 -0.10914 -0.06956 -0.05880 -0.05290 -0.04804 -0.04641 -0.02070 0.00799 0.01955 0.05931 0.07198 0.07612 0.08103 0.08841 0.09030 0.09681 0.10333 0.11193 0.11422 0.11958 0.12494 0.12590 0.13047 0.13266 0.13536 0.14078 0.14208 0.14744 0.15733 0.16117 0.16449 0.17568 0.17966 0.19064 0.19281 0.19462 0.20220 0.20719 0.20860 0.21253 0.22363 0.22926 0.23843 0.24694 0.25245 0.25337 0.25675 0.26410 0.26623 0.26979 0.27419 0.28503 0.29867 0.30280 0.30713 0.31227 0.31616 0.31970 0.32119 0.32538 0.32830 0.33207 0.34237 0.34723 0.34858 0.35106 0.35458 0.35526 0.35790 0.36209 0.36346 0.36762 0.37422 0.37847 0.38034 0.38560 0.38914 0.39146 0.39816 0.40185 0.40428 0.40833 0.41232 0.41428 0.41883 0.43029 0.43790 0.44544 0.44853 0.45571 0.45921 0.46787 0.47793 0.49117 0.49783 0.50132 0.50564 0.51070 0.52750 0.53186 0.53835 0.54763 0.55920 0.56999 0.58627 0.59040 0.59468 0.59616 0.59900 0.60605 0.60890 0.61326 0.61546 0.62402 0.63049 0.64857 0.65615 0.66929 0.67653 0.68125 0.68492 0.70520 0.71335 0.72690 0.73695 0.74320 0.76116 0.78079 0.79365 0.80643 0.80698 0.84047 0.85221 0.86383 0.88715 0.89499 0.90271 0.90831 0.91740 0.92332 0.93110 0.94789 0.95066 0.95175 0.96599 0.97210 0.99408 1.01212 1.01979 1.02982 1.03848 1.05216 1.07387 1.10367 1.10627 1.11827 1.12327 1.15273 1.16534 1.18327 1.20161 1.22122 1.24896 1.26778 1.29234 1.30113 1.33051 1.34886 1.39002 1.41294 1.46564 1.48047 1.48967 1.55150 1.68208 1.75035 5.15779 5.19044 5.28189 7.48517 22.26586 22.29555 22.32717 22.48490 22.51991 22.53134 22.53480 22.54141 22.54525 22.57744 22.60516 22.63116 22.63256 22.65127 22.65968 22.66967 22.68960 22.69228 22.75545 22.76077 22.76357 31.34994 41.45484 41.53777 41.56048 191.73877 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 40 41 42 43 S O O O N C C C C C 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 0.183468 -0.214794 -0.212315 -0.203059 0.018661 -0.718900 -0.499745 0.668881 0.143140 -0.536918 -0.384378 0.293056 0.384624 -0.155161 -0.201534 -0.385218 -0.338104 -0.346787 -0.239885 -0.243028 -0.247590 -0.227791 -0.210819 -0.210293 -0.220747 -0.224909 0.318985 0.263504 0.249355 0.294679 0.247092 0.235781 0.286980 0.246444 0.280042 0.251348 0.250551 0.233415 0.237047 0.232719 0.232296 0.236442 0.233470 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N C C C C C C C C C C C C C C C C C C C C C 0.183468 -0.214794 -0.212315 -0.203059 0.018661 -0.399915 0.013114 0.668881 0.143140 -0.242239 -0.137287 0.293056 0.384624 -0.155161 0.034247 -0.098238 -0.091660 -0.066746 0.011463 0.007522 -0.014175 0.009256 0.021899 0.022003 0.015695 0.008560 0.00000 -1.60256242e+00 -1.55138929e+00 1.39775898e+00 3.29840529e+02 1.80169458e+01 2.31561593e+02 -2.43522087e+01 -1.05189761e+01 2.22979818e+02 -8.9686 -5.1100 -0.0008 0.0005 0.0013 3.6000 8.1891 12.2243 16.0702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.1529 11.5688 15.7872 24.0728 27.0335 37.8938 51.9584 64.9365 87.6385 108.6641 130.6413 151.5544 164.2987 178.5391 194.0846 222.3849 250.8336 276.7295 303.7958 311.6108 375.8814 399.9477 401.2274 403.5071 414.6657 418.2759 426.4333 473.2078 494.0775 514.4877 545.7613 559.4780 599.5976 610.2255 612.8068 618.6547 657.8270 675.6921 681.8007 694.5136 696.7820 697.3696 717.6223 744.2869 754.7021 773.5780 807.1651 822.9826 848.3191 857.6167 860.7414 924.1749 928.0724 938.8158 949.7959 970.6250 976.3515 978.2318 986.0643 989.6457 989.9809 993.4902 996.2679 998.4710 1013.5264 1014.6889 1027.2516 1069.3759 1072.2360 1077.3934 1085.0819 1089.3425 1091.8343 1158.5706 1172.8294 1172.9196 1175.2783 1180.6598 1182.2091 1190.5271 1206.8341 1222.2857 1233.8652 1292.1593 1297.4027 1305.7839 1320.5992 1339.4610 1370.6975 1373.1592 1388.2018 1405.4345 1425.4235 1435.1233 1437.1009 1439.5203 1457.0133 1478.4073 1480.4388 1568.8725 1586.2556 1586.8261 1589.3202 1597.4180 1612.1356 1613.8916 2977.1607 3039.9240 3073.7411 3129.6916 3131.1262 3132.5871 3137.2568 3140.5319 3149.2363 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