Gaussian 09 GINC-KIMIK2063 CBGUSER 000282289 EM64L-G09RevD.01 25-Apr-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 298.14759999999984 0 1 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5123.inp" -scrdir="/scratch/" chk=000282289.chk nprocshared=4 mem=3GB #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 000282289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 21 21 21 22 22 22 14 15 12 29 13 30 16 32 18 20 14 17 18 18 20 33 10 19 11 21 22 13 14 23 15 24 25 16 26 27 28 19 31 20 34 35 36 37 38 39 1.4341 1.4555 1.414 0.9857 1.4312 0.9825 1.4286 0.9817 1.2156 1.2079 1.4875 1.4067 1.4395 1.4083 1.4442 1.0321 1.2737 1.4349 1.3444 1.4911 1.4897 1.5529 1.5555 1.1147 1.5441 1.1129 1.1244 1.5392 1.1126 1.1039 1.1085 1.3635 1.107 1.4778 1.1021 1.107 1.1025 1.0996 1.1061 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 13 16 14 14 17 18 18 20 10 9 10 10 21 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 7 7 12 1 1 1 13 13 16 4 4 4 15 15 27 7 7 19 5 5 7 9 9 17 6 6 8 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 29 30 32 17 18 18 20 33 33 19 11 21 22 22 13 14 23 14 23 23 12 15 24 15 24 24 7 12 25 12 25 25 13 16 26 16 26 26 15 27 28 27 28 28 19 31 31 7 8 8 17 20 20 8 19 19 34 35 36 35 36 36 37 38 39 38 39 39 111.6996 111.7589 110.7197 110.6035 121.291 117.1041 121.1002 125.8584 116.5591 117.5817 115.7723 118.5036 112.1694 122.3726 114.5126 111.7701 110.7936 103.105 104.9347 112.8795 113.5613 109.4266 104.755 110.371 105.8834 112.7063 113.2954 108.3701 107.1645 105.0154 112.4723 109.2523 114.1307 107.4101 104.4895 106.5567 113.3444 111.3641 113.0354 110.1752 110.7699 103.7276 111.5905 111.4942 108.8115 121.5467 116.9202 121.5238 121.2395 122.8634 115.8764 117.5244 120.0688 122.1006 116.7784 129.7709 113.4466 112.7946 110.6329 108.3591 107.7714 109.3639 107.7997 109.7592 109.4464 112.9084 108.0007 109.1965 107.3899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 29 29 29 30 30 30 32 32 32 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 19 10 10 9 9 10 10 10 22 22 22 10 10 10 21 21 21 2 2 2 14 14 14 23 23 23 2 2 2 13 13 13 23 23 23 3 3 3 12 12 12 24 24 24 1 1 1 13 13 13 26 26 26 7 7 31 31 9 9 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 10 19 19 11 11 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 7 12 25 13 16 26 13 14 23 12 15 24 15 27 28 1 12 25 1 12 25 19 31 19 31 5 8 5 8 5 7 5 7 6 19 6 19 11 17 20 21 22 34 35 36 34 35 36 37 38 39 37 38 39 3 15 24 3 15 24 3 15 24 1 7 25 1 7 25 1 7 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 9 20 9 20 6 8 6 8 104.4661 -17.142 -138.8678 10.427 131.0882 -109.0135 -57.8671 58.7803 -179.3887 83.0703 -163.7894 -41.5109 -73.087 50.8739 167.4674 -65.4635 52.8229 -179.3636 106.4715 -135.2421 -7.4285 174.676 -6.4166 3.0627 -178.03 6.6111 -174.9936 178.5625 -3.0423 179.7733 1.4068 -0.5734 -178.9399 -179.0681 0.2633 1.2817 -179.3869 -171.5921 129.5407 -56.6811 -155.9534 -13.8827 90.0772 -30.7203 -148.6972 -55.1319 -175.9294 66.0936 171.6251 53.2622 -66.2952 -47.1036 -165.4665 74.976 -137.7187 109.8773 -14.5096 102.1388 -10.2652 -134.6521 -22.0271 -134.431 101.182 -104.2062 136.8001 11.61 16.583 -102.4107 132.3991 140.3144 21.3206 -103.8695 -114.9596 130.1472 1.3578 0.669 -114.2243 116.9863 124.688 9.7947 -118.9947 -156.6682 79.8473 -42.06 -40.0448 -163.5294 74.5634 87.8828 -35.6018 -157.5091 172.4161 -1.227 -6.441 179.9159 5.3302 -173.8932 178.8156 -0.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 11704 LenP2D= 36778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.47D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00140 0.00280 0.00329 0.00534 0.00687 0.00742 0.00927 0.01007 0.01152 0.01224 0.01289 0.01330 0.01413 0.01425 0.01756 0.01903 0.02622 0.03247 0.03399 0.03599 0.04154 0.04195 0.04392 0.04788 0.04934 0.05062 0.05440 0.05821 0.06075 0.06354 0.06672 0.06787 0.07065 0.07149 0.07267 0.07380 0.07560 0.07898 0.08625 0.10725 0.11529 0.13053 0.13972 0.15405 0.15639 0.15801 0.15897 0.15978 0.15996 0.16028 0.16041 0.16106 0.16178 0.16372 0.16628 0.17720 0.19235 0.20625 0.21880 0.22677 0.23009 0.23811 0.24306 0.24728 0.24998 0.25095 0.25315 0.25839 0.26936 0.27221 0.27740 0.29320 0.31374 0.31500 0.32138 0.32233 0.32312 0.32679 0.32776 0.32932 0.32946 0.33217 0.33268 0.33343 0.33413 0.33446 0.33489 0.33751 0.34524 0.34954 0.36768 0.37943 0.38432 0.38920 0.40669 0.41484 0.42148 0.42569 0.42592 0.43173 0.44363 0.45375 0.50507 0.50922 0.51035 0.51794 0.60510 0.77834 0.91914 0.99257 RFO step: Lambda=-1.08491679D-07. 1 2 3 0.00136944 0.00000174 0.00000000 0.00000136 0.00000023 0.00000023 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.79279 2.81426 2.76987 1.87629 2.78031 1.87004 2.77369 1.87248 2.38411 2.38040 2.79098 2.64185 2.69308 2.64130 2.70782 1.93800 2.50049 2.67804 2.56706 2.76899 2.78235 2.95907 2.93192 2.08061 2.92716 2.09020 2.08086 2.90414 2.09720 2.09383 2.08327 2.61735 2.07063 2.80699 2.09130 2.07913 2.09125 2.08118 2.08914 2.08962 1.89526 1.90466 1.91806 1.90927 2.13845 2.02536 2.11716 2.26390 2.00899 2.01001 1.99454 1.96464 2.01773 2.14027 2.12469 1.93966 1.92284 1.82739 1.83801 1.96398 1.97427 1.98076 1.86028 1.92635 1.83378 1.90484 1.95661 1.97088 1.81345 1.85033 2.02502 1.84009 1.95941 1.86045 1.87255 1.91326 2.00116 1.88535 1.92885 1.93471 1.95295 1.83482 1.91891 1.92702 1.89352 2.16388 2.04293 2.07636 2.15564 2.14781 1.97965 2.01842 2.18792 2.07446 2.07613 2.24036 1.96623 1.93844 1.87714 1.94078 1.90321 1.89553 1.90829 1.89521 1.93047 1.92647 1.92088 1.92146 1.86953 1.62841 -0.58020 -2.64841 0.42010 2.57171 -1.61635 -1.15017 0.88023 3.00822 1.35632 -2.91688 -0.78814 -1.06457 1.08439 3.13626 -1.33798 0.75273 2.93270 1.73298 -2.45949 -0.27952 3.07090 -0.07697 0.00358 3.13889 0.06068 -3.09500 3.13258 -0.02310 3.13150 0.00392 0.01750 -3.11008 -3.08010 0.03142 0.03388 -3.13778 3.10350 2.77147 -0.44545 -3.13303 -0.02504 2.07810 -0.00317 -2.09200 -1.03021 -3.11148 1.08288 -3.11670 1.05696 -1.00892 -0.01074 -2.12027 2.09704 -2.43467 1.82286 -0.27841 1.76664 -0.25901 -2.36028 -0.39161 -2.41726 1.76466 -1.58539 2.52366 0.40620 0.50764 -1.66649 2.49923 2.65934 0.48521 -1.63225 -2.19001 2.02395 -0.13506 -0.08301 -2.15224 1.97194 1.98369 -0.08554 -2.24455 -3.03933 1.07537 -1.01329 -0.97693 3.13776 1.04911 1.15869 -1.00980 -3.09846 3.10681 0.03535 -0.02839 -3.09985 -0.00479 -3.11282 3.05926 -0.04877 -0.00004 0.00004 -0.00006 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00005 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 -0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00007 0.00006 -0.00001 -0.00001 0.00003 0.00017 0.00004 0.00000 0.00001 -0.00005 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00011 0.00002 0.00003 -0.00005 0.00005 -0.00001 -0.00002 0.00011 -0.00009 0.00018 0.00001 -0.00010 0.00001 0.00010 0.00000 0.00013 -0.00003 -0.00001 0.00006 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0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00006 -0.00008 0.00002 -0.00005 -0.00003 0.00011 0.00004 -0.00005 -0.00002 0.00006 0.00018 -0.00006 -0.00005 -0.00006 -0.00007 0.00056 0.00050 0.00043 -0.00066 -0.00078 -0.00076 -0.00065 -0.00057 -0.00061 -0.00046 -0.00044 -0.00048 -0.00028 -0.00029 -0.00030 0.00083 0.00092 0.00086 0.00059 0.00068 0.00062 -0.00021 -0.00040 0.00005 -0.00014 -0.00019 0.00004 -0.00044 -0.00020 0.00058 0.00034 0.00010 -0.00014 -0.00037 -0.00028 0.00010 0.00019 -0.00004 0.00029 -0.00027 -0.00084 0.00103 0.00241 0.00241 0.00239 0.00056 0.00056 0.00053 0.00098 0.00089 0.00090 0.00296 0.00288 0.00289 -0.00015 -0.00016 -0.00016 -0.00024 -0.00025 -0.00025 -0.00017 -0.00018 -0.00018 -0.00018 -0.00021 -0.00008 -0.00013 -0.00015 -0.00002 -0.00018 -0.00021 -0.00008 0.00056 0.00060 0.00063 0.00055 0.00059 0.00062 0.00060 0.00064 0.00066 -0.00070 -0.00078 -0.00080 -0.00071 -0.00079 -0.00081 -0.00072 -0.00080 -0.00082 -0.00051 0.00001 -0.00032 0.00020 0.00077 0.00066 0.00019 0.00008 -0.00005 0.00011 -0.00004 -0.00002 0.00009 0.00001 -0.00002 -0.00001 0.00006 0.00003 0.00010 -0.00002 -0.00003 -0.00009 0.00004 -0.00001 0.00000 -0.00011 0.00013 -0.00006 -0.00007 -0.00002 -0.00007 0.00001 -0.00007 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00006 0.00001 0.00003 -0.00005 0.00009 0.00014 -0.00004 0.00003 -0.00008 0.00004 0.00001 -0.00001 0.00014 -0.00012 0.00006 -0.00011 -0.00014 -0.00004 0.00025 0.00000 0.00019 -0.00004 0.00002 0.00003 -0.00019 -0.00002 -0.00001 -0.00005 0.00006 0.00004 -0.00002 -0.00014 0.00016 0.00009 -0.00008 -0.00010 0.00009 0.00004 -0.00003 -0.00005 -0.00019 0.00011 0.00012 -0.00002 0.00003 -0.00001 0.00007 -0.00006 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00005 0.00006 -0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00005 0.00013 0.00008 -0.00002 -0.00011 0.00003 0.00012 -0.00008 -0.00006 -0.00003 0.00002 0.00056 0.00064 0.00042 -0.00070 -0.00091 -0.00082 -0.00103 -0.00089 -0.00104 -0.00040 -0.00034 -0.00039 -0.00024 -0.00013 -0.00015 0.00118 0.00122 0.00120 0.00079 0.00084 0.00082 -0.00066 -0.00078 -0.00026 -0.00038 0.00024 0.00046 -0.00014 0.00008 0.00090 0.00068 -0.00007 -0.00029 -0.00100 -0.00113 -0.00002 -0.00015 0.00040 0.00057 0.00037 -0.00059 0.00146 0.00288 0.00282 0.00292 0.00086 0.00080 0.00089 0.00090 0.00088 0.00083 0.00306 0.00304 0.00299 0.00020 0.00018 0.00015 -0.00004 -0.00006 -0.00009 0.00017 0.00015 0.00011 -0.00045 -0.00034 -0.00021 -0.00033 -0.00022 -0.00010 -0.00040 -0.00029 -0.00017 0.00044 0.00056 0.00046 0.00045 0.00057 0.00046 0.00052 0.00064 0.00054 -0.00033 -0.00040 -0.00038 -0.00041 -0.00048 -0.00046 -0.00031 -0.00039 -0.00037 -0.00042 -0.00025 -0.00030 -0.00012 0.00089 0.00103 0.00069 0.00083 2.79274 2.81437 2.76983 1.87626 2.78040 1.87005 2.77367 1.87246 2.38416 2.38043 2.79108 2.64183 2.69305 2.64122 2.70786 1.93799 2.50049 2.67793 2.56719 2.76893 2.78228 2.95906 2.93186 2.08061 2.92709 2.09019 2.08089 2.90416 2.09716 2.09381 2.08329 2.61737 2.07064 2.80698 2.09125 2.07913 2.09131 2.08120 2.08917 2.08958 1.89536 1.90480 1.91802 1.90930 2.13837 2.02540 2.11718 2.26389 2.00913 2.00989 1.99460 1.96454 2.01758 2.14022 2.12493 1.93967 1.92303 1.82735 1.83803 1.96401 1.97408 1.98074 1.86027 1.92629 1.83384 1.90487 1.95659 1.97074 1.81361 1.85042 2.02494 1.83999 1.95950 1.86049 1.87252 1.91321 2.00098 1.88546 1.92897 1.93469 1.95298 1.83481 1.91898 1.92696 1.89350 2.16389 2.04294 2.07634 2.15558 2.14786 1.97966 2.01838 2.18799 2.07443 2.07607 2.24037 1.96627 1.93841 1.87708 1.94091 1.90330 1.89551 1.90818 1.89524 1.93059 1.92639 1.92082 1.92143 1.86955 1.62898 -0.57957 -2.64799 0.41940 2.57080 -1.61717 -1.15120 0.87934 3.00718 1.35593 -2.91722 -0.78853 -1.06481 1.08426 3.13611 -1.33681 0.75395 2.93390 1.73378 -2.45865 -0.27870 3.07024 -0.07775 0.00333 3.13852 0.06092 -3.09453 3.13244 -0.02302 3.13240 0.00460 0.01743 -3.11037 -3.08110 0.03029 0.03386 -3.13793 3.10391 2.77203 -0.44508 -3.13361 -0.02358 2.08098 -0.00035 -2.08908 -1.02935 -3.11068 1.08377 -3.11580 1.05784 -1.00809 -0.00768 -2.11722 2.10003 -2.43447 1.82305 -0.27826 1.76660 -0.25907 -2.36037 -0.39144 -2.41711 1.76477 -1.58584 2.52333 0.40599 0.50731 -1.66671 2.49913 2.65894 0.48492 -1.63242 -2.18957 2.02451 -0.13461 -0.08256 -2.15167 1.97240 1.98421 -0.08490 -2.24401 -3.03966 1.07496 -1.01367 -0.97734 3.13728 1.04865 1.15838 -1.01019 -3.09882 3.10639 0.03510 -0.02869 -3.09997 -0.00391 -3.11179 3.05995 -0.04794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.007018 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.360118e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 19 21 21 21 22 22 22 14 15 12 29 13 30 16 32 18 20 14 17 18 18 20 33 10 19 11 21 22 13 14 23 15 24 25 16 26 27 28 19 31 20 34 35 36 37 38 39 1.4779 1.4892 1.4658 0.9929 1.4713 0.9896 1.4678 0.9909 1.2616 1.2597 1.4769 1.398 1.4251 1.3977 1.4329 1.0255 1.3232 1.4172 1.3584 1.4653 1.4724 1.5659 1.5515 1.101 1.549 1.1061 1.1011 1.5368 1.1098 1.108 1.1024 1.385 1.0957 1.4854 1.1067 1.1002 1.1066 1.1013 1.1055 1.1058 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 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 14 12 13 16 14 14 17 18 18 20 10 9 10 10 21 2 2 2 13 13 14 3 3 3 12 12 15 1 1 1 7 7 12 1 1 1 13 13 16 4 4 4 15 15 27 7 7 19 5 5 7 9 9 17 6 6 8 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 4 7 7 7 8 8 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 15 29 30 32 17 18 18 20 33 33 19 11 21 22 22 13 14 23 14 23 23 12 15 24 15 24 24 7 12 25 12 25 25 13 16 26 16 26 26 15 27 28 27 28 28 19 31 31 7 8 8 17 20 20 8 19 19 34 35 36 35 36 36 37 38 39 38 39 39 108.5905 109.1288 109.8969 109.393 122.5243 116.0445 121.3044 129.7118 115.1065 115.1649 114.2787 112.5658 115.6073 122.6282 121.7356 111.1346 110.1709 104.7017 105.3105 112.5279 113.1172 113.4892 106.5861 110.3716 105.0679 109.1391 112.1054 112.9232 103.903 106.0161 116.0251 105.4295 112.2658 106.5958 107.2893 109.6219 114.6583 108.0228 110.5151 110.8508 111.8959 105.1273 109.9454 110.41 108.4908 123.9811 117.0513 118.9667 123.5091 123.0604 113.4253 115.6471 125.3587 118.8577 118.9532 128.3633 112.6567 111.0645 107.552 111.1985 109.046 108.6058 109.3368 108.5874 110.6077 110.3784 110.0583 110.0918 107.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 29 29 29 30 30 30 32 32 32 17 17 17 18 18 18 14 14 18 18 14 14 17 17 20 20 33 33 18 18 33 33 19 10 10 9 9 10 10 10 22 22 22 10 10 10 21 21 21 2 2 2 14 14 14 23 23 23 2 2 2 13 13 13 23 23 23 3 3 3 12 12 12 24 24 24 1 1 1 13 13 13 26 26 26 7 7 31 31 9 9 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 14 14 14 15 15 15 12 12 12 13 13 13 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 10 19 19 11 11 21 21 21 21 21 21 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 7 12 25 13 16 26 13 14 23 12 15 24 15 27 28 1 12 25 1 12 25 19 31 19 31 5 8 5 8 5 7 5 7 6 19 6 19 11 17 20 21 22 34 35 36 34 35 36 37 38 39 37 38 39 3 15 24 3 15 24 3 15 24 1 7 25 1 7 25 1 7 25 1 16 26 1 16 26 1 16 26 4 27 28 4 27 28 4 27 28 9 20 9 20 6 8 6 93.3011 -33.2431 -151.7429 24.0698 147.3482 -92.6098 -65.8998 50.4334 172.3584 77.7117 -167.125 -45.157 -60.9955 62.1311 179.6945 -76.6609 43.1281 168.0312 99.2926 -140.9183 -16.0153 175.9499 -4.41 0.2053 179.8454 3.4766 -177.3302 179.4835 -1.3233 179.4218 0.2244 1.0029 -178.1945 -176.4768 1.8 1.9414 -179.7818 177.8177 158.7934 -25.5225 -179.5093 -1.4348 119.0665 -0.1817 -119.8625 -59.0267 -178.2749 62.0442 -178.5737 60.5595 -57.8066 -0.6154 -121.4822 120.1517 -139.4964 104.4424 -15.9516 101.221 -14.8402 -135.2342 -22.4375 -138.4987 101.1073 -90.8362 144.5952 23.2733 29.0858 -95.4828 143.1953 152.3692 27.8006 -93.5213 -125.4782 115.9638 -7.7385 -4.756 -123.3141 112.9837 113.657 -4.9011 -128.6033 -174.1407 61.6139 -58.0572 -55.974 179.7806 60.1095 66.388 -57.8573 -177.5284 178.0069 2.0253 -1.6268 -177.6084 -0.2746 -178.3515 175.2828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.14759999999984 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266223 0.000000 3.310804 3.562092 0.000000 3.604903 4.351949 3.631865 0.000000 3.628957 4.513852 5.818409 7.112077 0.000000 6.120578 7.545322 6.669590 9.287538 4.568223 0.000000 2.369373 3.630747 3.646664 5.634889 2.316203 4.087346 0.000000 4.484003 5.792572 5.820184 7.948361 2.306322 2.262016 2.413479 0.000000 5.236126 6.566207 4.442852 7.510013 5.509524 2.987567 3.703107 3.774952 0.000000 5.973416 7.689237 5.411054 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1.793826 0.000000 2.828788 0.992888 4.122579 4.500840 4.711728 8.127442 4.016484 6.168863 7.129809 8.364828 9.287658 2.021895 2.728298 2.582884 3.194573 3.607498 4.880053 4.842264 6.237917 6.885212 10.660126 9.131912 2.877759 2.620935 2.504928 4.237486 4.378540 2.990354 0.000000 4.297032 3.826916 0.989581 4.085203 6.554892 7.229850 4.351461 6.405285 4.752279 6.004988 6.363387 2.876623 2.033451 4.010933 3.290368 4.270012 3.789620 5.756707 4.800312 6.154387 7.810893 5.650549 2.700240 2.321621 4.969498 3.324110 5.199135 4.677549 4.397270 0.000000 3.209025 4.210790 2.119623 4.951654 4.496338 4.592103 2.132693 3.803729 2.549308 3.814071 4.630398 2.746973 2.672089 2.705200 2.929803 4.431515 1.095732 3.429895 2.142184 3.469041 6.019570 4.553813 2.618177 3.734390 3.726479 2.520247 4.930576 5.050386 4.667052 2.763837 0.000000 4.042427 5.442268 3.425313 0.990871 7.530013 8.841563 5.749769 7.775725 6.664312 7.603588 8.035360 4.769582 3.286425 5.068806 2.669792 2.025346 5.529619 6.980660 6.547854 7.737849 9.232384 7.652310 5.493732 3.232592 5.936011 2.575547 2.432330 2.887997 5.209381 4.043380 4.749512 0.000000 5.284838 6.638206 6.805376 8.748215 2.524440 2.485136 3.279799 1.025545 4.629739 4.918466 6.256659 5.726583 6.631941 4.507786 6.308015 7.604147 3.734166 2.054694 3.353311 2.086805 6.977055 7.174344 5.641090 7.654159 4.421213 6.135583 7.605747 7.951459 6.871742 7.410271 4.828978 8.700555 0.000000 9.535242 10.770434 8.113073 10.763342 9.323590 5.110452 7.812935 7.100122 4.214736 3.130436 2.130127 9.354710 9.236022 9.086514 9.285044 10.573127 6.565872 8.107582 5.362433 5.669168 1.106667 2.874012 8.851061 10.186088 9.868669 8.392432 10.730943 11.450549 11.327208 8.351784 6.702625 10.102092 7.553047 0.000000 8.622373 10.271157 7.825853 10.161995 8.252383 3.998891 6.964303 6.005386 3.707035 2.390689 2.080847 8.838416 8.759129 8.296726 8.543597 9.796381 5.846291 7.086892 4.564561 4.630619 1.100226 3.450691 8.496271 9.785308 9.017130 7.626622 9.801133 10.686935 10.707634 8.262742 6.175213 9.517043 6.378814 1.797184 0.000000 9.078319 10.707566 7.763397 9.942805 9.356985 5.506085 7.735363 7.251074 4.224397 3.136698 2.131766 9.247222 8.882173 8.908814 8.705517 9.832658 6.467878 8.139812 5.389687 5.871178 1.106639 2.896613 8.930772 9.814428 9.770280 7.700665 9.868282 10.802187 11.143150 8.134954 6.501941 9.184151 7.783183 1.797456 1.800406 0.000000 8.648038 9.575483 6.427792 9.100392 9.317113 6.073822 7.317335 7.436887 3.736916 3.364315 2.101061 8.187007 7.764459 8.296689 8.030314 9.211936 5.926336 8.056696 5.152188 6.091679 2.602053 1.101315 7.682449 8.553193 9.245770 7.152064 9.539438 10.096347 10.165531 6.501932 5.622992 8.406772 8.173457 2.646824 3.661289 2.678330 0.000000 6.957115 8.006039 4.723152 7.304212 8.043592 5.554351 5.889733 6.418591 2.665305 2.818553 2.129750 6.600211 6.046682 6.726102 6.254576 7.407229 4.497705 6.803832 4.006765 5.223997 3.301398 1.105524 6.225500 6.842069 7.733676 5.369022 7.751586 8.299991 8.528290 4.912996 4.033627 6.626160 7.280279 3.823119 4.100781 3.403388 1.808383 0.000000 7.535059 8.097058 5.293724 8.389673 7.988284 5.139859 5.982444 6.228075 2.647034 2.797688 2.127079 6.756004 6.563426 6.954825 7.036404 8.361983 4.632205 6.749803 3.959036 4.976767 3.291263 1.105782 6.122432 7.376688 7.850508 6.316906 8.814804 9.125799 8.770448 5.288860 4.353149 7.851419 7.011267 3.372968 4.079121 3.838832 1.808963 1.778905 0.000000 0.3706218 0.1643658 0.1276723 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= 247 247 247 247 248 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 11705 LenP2D= 36728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.54D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1152.53639387849 -1152.60916526344 -0.072771384948 -1152.69308210973 -0.083916846286 -1151.94559916066 0.747482949071 -1152.93176482956 -0.986165668903 -1152.95789351031 -0.026128680754 -1152.97205155875 -0.014158048437 -1152.97446282707 -0.002411268323 -1152.97469148269 -0.000228655619 -1152.97473694373 -0.000045461034 -1152.97496396783 -0.000227024107 -1152.97496460189 -0.000000634056 -1152.97496480840 -0.000000206516 -1152.97496560480 -0.000000796399 -1152.97496564810 -0.000000043291 -1152.97496565272 -0.000000004629 -1152.97496565291 -0.000000000183 -1152.97496565295 -0.000000000040 -1152.97496565298 -0.000000000033 -1152.97496565 19 1.148822342826e+03 -6.529283986739e+03 2.313093979279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -5.06918865e-02 2.50357300e+00 -1.07210715e+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 8 8 8 8 8 8 7 7 7 7 7 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 -0.004382152 -0.001707794 0.017771251 -0.028538728 -0.015956494 -0.011169965 0.019775240 0.019719671 -0.012198194 -0.016737893 0.018777524 -0.014315399 -0.043926907 -0.044222793 0.026720814 0.078857773 -0.013549695 0.002814194 0.011350302 -0.007953391 0.002271892 -0.012805808 0.015848239 -0.007390549 -0.030971078 0.002752214 -0.028724417 0.013183347 -0.007004033 0.045229322 0.028480119 0.000376164 -0.017489525 0.006271070 -0.001372969 0.002514876 0.000622296 -0.001317350 0.004422535 0.013073355 -0.013264377 0.001253134 -0.006833993 0.001209563 0.009365132 -0.000578351 -0.003394246 0.005115901 -0.018842081 -0.003949238 0.000462199 0.033417140 0.033536955 -0.022499672 0.022454846 0.003227182 -0.005457968 -0.069177777 0.003110273 0.003886178 -0.005553407 0.009445424 0.009561965 -0.013477113 0.005628471 -0.001176881 -0.000266260 0.005566327 0.009445698 0.001405073 -0.005397513 0.005106987 0.013500605 0.003830309 -0.012248293 -0.006028457 0.003548308 -0.006664686 0.002242038 -0.003116925 0.004031405 0.007627389 -0.001705166 0.001302637 -0.002889729 0.000762307 0.002756097 0.001382576 -0.000487526 -0.005621419 0.003866535 -0.007414590 0.001028534 0.002252592 0.006464639 -0.001137356 -0.001480201 0.005923716 -0.003360328 0.000005516 -0.002589385 -0.004324794 -0.005121491 -0.000181397 -0.004889923 0.001992595 0.000640422 -0.001489959 0.002566188 0.000796010 0.002977688 0.001320723 -0.002099259 0.001784470 0.001964107 -0.004479579 0.000336421 0.078857773 0.016199673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1153.00839799145 -1153.00842009493 -0.000022103485 -1153.00841948383 0.000000611100 -1153.00842032371 -0.000000839883 -1153.00842051252 -0.000000188812 -1153.00842054909 -0.000000036567 -1153.00842054934 -0.000000000249 -1153.00842054961 -0.000000000265 -1153.00842054971 -0.000000000106 -1153.00842054970 0.000000000007 -1153.00842055 10 1.148042781786e+03 -6.501784864253e+03 2.299663506457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797957 -18.794795 -18.788163 -18.779763 -18.753083 -18.745636 -14.075872 -14.068334 -14.063567 -14.052995 -14.017902 -10.048675 -10.018474 -10.008924 -9.985704 -9.982657 -9.974630 -9.964546 -9.959514 -9.950980 -9.936473 -9.935432 -0.996270 -0.982872 -0.980184 -0.960277 -0.955821 -0.952500 -0.945239 -0.899508 -0.853105 -0.850692 -0.745645 -0.727046 -0.712162 -0.678109 -0.665698 -0.640191 -0.625692 -0.606812 -0.582079 -0.560411 -0.540712 -0.516994 -0.504500 -0.499555 -0.488960 -0.469402 -0.465747 -0.455865 -0.452139 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0.02162 0.00017 0.00095 -0.00107 0.00107 0.00056 0.00235 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85926 0.95021 0.92571 1.29172 0.94441 1.15596 0.43512 0.16533 0.37707 1.13237 0.85942 0.94824 0.91453 0.98398 1.29396 1.15584 0.24209 0.49966 0.38914 1.13235 0.85946 0.94345 0.92081 1.13841 1.27120 1.02983 0.40706 0.50374 0.26002 1.13237 0.85949 0.94876 0.90462 1.14377 1.02661 1.26251 0.38334 0.28156 0.48296 1.13252 0.85919 0.97305 0.86050 1.17808 1.10935 1.09352 0.35027 0.33385 0.37502 1.13254 0.85913 0.97749 0.85823 1.06335 1.22361 1.08228 0.23916 0.40449 0.38271 1.15918 0.83102 0.82536 0.70782 0.97127 1.02034 1.10182 0.07766 0.14672 0.32075 1.15921 0.83103 0.83168 0.73618 0.96499 1.04179 1.10680 0.04991 0.29183 0.40019 1.15980 0.83018 0.88621 0.83849 0.88226 0.97969 1.02842 -0.01698 0.27643 0.29488 1.16016 0.82987 0.92401 0.86440 0.89716 0.88224 1.00264 0.02243 0.15786 0.23645 1.15927 0.83109 0.83851 0.64686 0.97326 1.04517 1.02245 0.11006 0.23224 0.19090 1.17446 0.81401 0.74420 0.55436 0.76958 0.86188 0.91666 0.09389 0.04725 0.17833 1.17446 0.81403 0.74462 0.57602 0.82315 0.84551 0.87631 0.13264 0.06364 0.11695 1.17448 0.81395 0.74995 0.58471 0.78435 0.90883 0.83650 0.11493 0.10780 0.07633 1.17447 0.81394 0.74939 0.54964 0.94964 0.75839 0.83986 0.12464 0.03996 0.06210 1.17441 0.81416 0.74355 0.63480 0.92568 0.75405 0.90718 0.16358 0.09371 0.17878 1.17435 0.81401 0.76183 0.51653 0.90299 0.86927 0.82752 0.00284 0.15152 0.19993 1.17443 0.81436 0.79263 0.12445 0.86027 0.83893 0.80978 0.07336 0.12704 0.15351 1.17429 0.81404 0.75469 0.40415 0.90281 0.86009 0.84699 -0.06418 0.10780 0.17621 1.17454 0.81402 0.79147 0.24297 0.84308 0.85365 0.79028 0.03981 0.15053 0.16415 1.17425 0.81445 0.73859 0.68287 0.78595 0.96466 0.94118 0.08002 0.20818 0.20843 1.17425 0.81442 0.73808 0.68047 0.95074 0.90698 0.83279 0.18160 0.19923 0.14115 0.51401 0.20796 0.51066 0.20670 0.50462 0.19098 0.51272 0.24064 0.51333 0.25913 0.51479 0.26892 0.48521 0.16329 0.48441 0.15674 0.49975 0.16083 0.48737 0.16650 0.48158 0.15897 0.51052 0.25924 0.50603 0.22009 0.51082 0.26221 0.51182 0.26794 0.50623 0.23830 0.50583 0.23787 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 O O O O O O N N N N N 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 -0.237249 -0.419230 -0.466341 -0.425994 -0.265344 -0.222982 -0.161950 -0.413621 -0.159378 0.022778 -0.049812 -0.154594 -0.167342 -0.151829 -0.062023 -0.389882 -0.220799 0.231237 0.023132 0.135505 -0.598577 -0.619719 0.278027 0.282647 0.304403 0.246640 0.227537 0.216291 0.351501 0.358852 0.339425 0.346130 0.359445 0.230246 0.273884 0.226969 0.220243 0.255475 0.256300 0.00000 4.58758112e-01 2.22358243e+00 -1.23570002e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1660 5.6518 -3.1408 6.5702 -123.6932 -132.2005 -127.1210 12.6521 -6.1229 1.4958 3.9783 -4.5289 0.5505 12.6521 -6.1229 1.4958 123.7408 15.3950 -74.8211 71.5939 54.3236 -36.9450 21.5418 22.4153 -24.0066 -13.3077 -6518.5556 -2566.5549 -926.3473 685.5471 -146.4298 41.3917 383.0021 117.1760 301.8723 -1766.5470 -1390.4976 -574.9546 77.4559 21.7606 -74.1609 0 -1153.0084205 4.608E-9 3.149E-5 2.9578055,-3.3671259,0.4093204,9.4065082,-4.5522585,1.112106 C01 [X(C11H17N5O6)] 0.4587581 2.2235824 -1.2357 @ 0.000040609 -0.000065840 0.000000001 0.000048113 0.000028167 0.000027736 0.000020068 0.000006616 -0.000025588 0.000029088 -0.000020881 -0.000024061 -0.000028448 -0.000018313 0.000026084 0.000019060 0.000004878 0.000009813 0.000071992 -0.000043777 -0.000004850 -0.000028353 -0.000023537 -0.000037506 -0.000049005 -0.000079932 -0.000004094 0.000000479 0.000012571 0.000034878 0.000059520 0.000028516 -0.000086756 -0.000070131 -0.000041278 -0.000027416 -0.000022012 0.000002932 0.000026759 -0.000103664 0.000063298 0.000036181 0.000024718 0.000057388 -0.000010561 0.000003948 0.000007872 -0.000000924 -0.000044099 0.000020118 0.000005941 0.000018898 0.000038619 -0.000032332 0.000105459 0.000040061 -0.000001746 -0.000041993 0.000006426 0.000012107 -0.000057628 -0.000023397 0.000006928 -0.000009380 -0.000038109 0.000100570 -0.000003265 0.000009542 0.000007256 0.000004423 0.000009829 0.000008889 0.000022384 0.000009373 0.000001402 -0.000017497 -0.000004631 -0.000005004 0.000003294 -0.000017132 0.000002360 -0.000012984 0.000020081 0.000001138 0.000012742 -0.000003480 -0.000024560 -0.000001890 -0.000002634 0.000008178 -0.000001447 -0.000003870 0.000003750 -0.000017493 -0.000002664 0.000011738 0.000005457 0.000009228 -0.000004415 0.000012477 0.000000449 -0.000000155 -0.000003745 -0.000006783 -0.000005436 0.000008327 0.000002918 -0.000000432 0.000005460 0.000000292 -0.000019457 -0.000002897 0.000010426 -0.000011499 -0.000000583 0.000006656 -0.000004918 298.14759999999984 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000282289 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H17N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.14759999999984 0 1 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6154.inp" -scrdir="/scratch/" chk=000282289-Freq.chk nprocshared=4 mem=3GB #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 000282289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 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 (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| 0.000206 0.000054 0.117830 0.027693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1901.0701210251 254 596 254 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.14759999999984 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.134728 0.000000 3.477646 3.698909 0.000000 3.747404 4.837289 3.528024 0.000000 3.582872 4.678976 5.936398 7.315633 0.000000 6.323812 7.723158 6.704890 9.133700 4.654832 0.000000 2.462876 3.734671 3.698424 5.695268 2.368081 4.139556 0.000000 4.505995 5.892445 5.792949 7.846581 2.338636 2.321111 2.359736 0.000000 5.408569 6.622614 4.319758 7.110687 5.584434 3.091872 3.696413 3.782173 0.000000 6.451688 7.895828 5.556338 8.136661 6.339075 2.852941 4.734220 4.259257 1.323204 0.000000 7.468357 8.772810 6.040962 8.662551 7.646637 4.081733 5.899132 5.600120 2.230637 1.358430 0.000000 2.386041 1.465754 2.540301 4.402213 4.143382 6.502704 2.568909 4.860789 5.189805 6.463457 7.332606 0.000000 2.436176 2.501100 1.471276 3.003638 5.249583 7.064205 3.354574 5.684343 5.192482 6.441429 7.136100 1.565875 0.000000 1.477881 2.474660 3.377816 4.785865 2.784628 5.614138 1.476923 3.703861 4.885922 6.018792 7.086624 1.551507 2.478334 0.000000 1.489244 3.370699 2.421802 2.474246 4.912800 6.871672 3.233309 5.409860 5.264045 6.359580 7.159971 2.472332 1.548988 2.409419 0.000000 2.437211 4.087324 3.532163 1.467773 6.013747 8.285976 4.662534 6.768097 6.685675 7.716464 8.451180 3.647224 2.597585 3.663202 1.536807 0.000000 3.219538 4.465995 3.155259 5.688511 3.627310 3.667867 1.398008 2.708750 2.371880 3.518398 4.585480 3.065705 3.400998 2.521107 3.419258 4.936413 0.000000 3.350856 4.650466 5.122907 6.904818 1.261615 3.654503 1.425115 1.397719 4.323131 5.098570 6.394353 3.755243 4.710074 2.461818 4.435190 5.733084 2.460842 0.000000 4.459178 5.796837 4.242074 6.839855 4.174930 2.472993 2.457080 2.428880 1.417158 2.302449 3.517427 4.418796 4.724198 3.810713 4.670048 6.145248 1.385043 2.913428 0.000000 5.093055 6.501055 5.586533 7.968639 3.697689 1.259656 2.887125 1.432919 2.578970 2.870926 4.205265 5.268528 5.843165 4.362823 5.656964 7.088992 2.471968 2.562456 1.485395 0.000000 8.702507 10.174209 7.465298 9.912557 8.659036 4.612315 7.119293 6.477916 3.565890 2.390186 1.465290 8.730468 8.538704 8.373457 8.451027 9.693071 5.875468 7.440154 4.692226 5.061895 0.000000 7.601573 8.549519 5.512625 8.291611 8.229697 5.197284 6.217257 6.398736 2.660315 2.483951 1.472357 7.146576 6.793900 7.211270 7.051813 8.297219 4.827353 6.970723 4.075851 5.089248 2.566034 0.000000 3.335828 2.044452 2.635216 5.228079 4.389887 6.186404 2.708423 4.767768 4.808907 6.109342 6.915678 1.101009 2.232771 2.227271 3.356182 4.629445 2.937097 3.854753 4.144566 5.020381 8.334902 6.655276 0.000000 3.158433 2.500149 2.126280 2.718962 6.094513 8.156212 4.377750 6.729294 6.222223 7.478131 8.096699 2.193423 1.106086 3.319464 2.216364 2.634770 4.494326 5.684488 5.813722 6.933997 9.510795 7.634632 2.838980 0.000000 2.072352 2.544983 4.415072 5.541244 2.226532 5.963691 2.063779 3.812069 5.723247 6.796317 7.938839 2.216833 3.385102 1.101142 3.291834 4.304568 3.364855 2.427423 4.517709 4.766682 9.179145 8.150278 2.820528 4.045399 0.000000 2.135298 4.292232 2.345173 2.795215 5.169790 6.351126 3.268907 5.202120 4.535796 5.535708 6.272111 3.151742 2.166731 2.937937 1.109789 2.188339 3.064521 4.476067 4.119641 5.207756 7.515738 6.202228 3.811620 2.973719 3.929222 0.000000 2.693658 4.943236 4.371705 2.143597 6.094343 8.342276 4.972084 6.839740 6.962687 7.865301 8.643522 4.455374 3.543701 4.120510 2.179722 1.108008 5.287111 5.869394 6.377416 7.196968 9.784675 8.636787 5.452015 3.722476 4.675833 2.514023 0.000000 2.668839 3.655844 4.077977 2.052857 6.075082 8.880822 5.000425 7.165772 7.443328 8.535140 9.323242 3.628973 2.862110 3.760510 2.181461 1.102422 5.497045 5.990659 6.789772 7.649727 10.601865 9.154845 4.679106 2.611741 4.174520 3.103342 1.793826 0.000000 2.828787 0.992887 4.122579 4.500840 4.711728 8.127442 4.016484 6.168863 7.129809 8.364828 9.287658 2.021895 2.728299 2.582884 3.194574 3.607499 4.880053 4.842263 6.237917 6.885212 10.660126 9.131913 2.877759 2.620935 2.504928 4.237486 4.378541 2.990354 0.000000 4.297032 3.826917 0.989581 4.085203 6.554893 7.229850 4.351462 6.405285 4.752279 6.004989 6.363387 2.876624 2.033452 4.010933 3.290368 4.270013 3.789620 5.756707 4.800312 6.154387 7.810893 5.650549 2.700240 2.321621 4.969498 3.324110 5.199135 4.677549 4.397271 0.000000 3.209025 4.210791 2.119623 4.951654 4.496338 4.592103 2.132694 3.803729 2.549308 3.814072 4.630398 2.746972 2.672088 2.705199 2.929803 4.431515 1.095732 3.429895 2.142184 3.469041 6.019570 4.553814 2.618177 3.734390 3.726479 2.520247 4.930577 5.050385 4.667052 2.763837 0.000000 4.042426 5.442267 3.425313 0.990872 7.530013 8.841562 5.749769 7.775724 6.664312 7.603588 8.035360 4.769582 3.286425 5.068806 2.669792 2.025345 5.529618 6.980659 6.547854 7.737848 9.232385 7.652310 5.493732 3.232592 5.936010 2.575546 2.432330 2.887996 5.209381 4.043380 4.749511 0.000000 5.284838 6.638206 6.805376 8.748214 2.524440 2.485137 3.279798 1.025545 4.629740 4.918467 6.256659 5.726583 6.631940 4.507785 6.308015 7.604147 3.734166 2.054694 3.353311 2.086805 6.977055 7.174345 5.641090 7.654158 4.421212 6.135583 7.605747 7.951459 6.871741 7.410271 4.828979 8.700554 0.000000 9.535243 10.770435 8.113073 10.763343 9.323591 5.110453 7.812935 7.100122 4.214736 3.130436 2.130128 9.354710 9.236022 9.086515 9.285044 10.573128 6.565873 8.107582 5.362433 5.669169 1.106668 2.874012 8.851061 10.186089 9.868669 8.392432 10.730943 11.450549 11.327209 8.351785 6.702626 10.102093 7.553047 0.000000 8.622373 10.271157 7.825853 10.161995 8.252383 3.998891 6.964303 6.005386 3.707035 2.390689 2.080847 8.838415 8.759129 8.296725 8.543597 9.796381 5.846291 7.086892 4.564560 4.630620 1.100225 3.450692 8.496270 9.785308 9.017130 7.626623 9.801133 10.686935 10.707634 8.262742 6.175213 9.517043 6.378815 1.797185 0.000000 9.078319 10.707567 7.763398 9.942806 9.356986 5.506085 7.735363 7.251074 4.224398 3.136698 2.131767 9.247222 8.882173 8.908815 8.705518 9.832658 6.467879 8.139812 5.389687 5.871179 1.106640 2.896613 8.930772 9.814429 9.770280 7.700666 9.868282 10.802187 11.143151 8.134955 6.501942 9.184151 7.783184 1.797457 1.800406 0.000000 8.648038 9.575484 6.427792 9.100393 9.317113 6.073822 7.317335 7.436887 3.736916 3.364315 2.101061 8.187006 7.764458 8.296689 8.030313 9.211936 5.926336 8.056696 5.152188 6.091679 2.602054 1.101314 7.682448 8.553193 9.245770 7.152064 9.539438 10.096347 10.165531 6.501932 5.622992 8.406772 8.173457 2.646824 3.661289 2.678330 0.000000 6.957115 8.006039 4.723152 7.304213 8.043592 5.554351 5.889733 6.418592 2.665305 2.818553 2.129749 6.600211 6.046682 6.726102 6.254577 7.407230 4.497706 6.803832 4.006764 5.223997 3.301398 1.105524 6.225499 6.842069 7.733676 5.369023 7.751587 8.299992 8.528291 4.912996 4.033627 6.626160 7.280279 3.823119 4.100781 3.403389 1.808382 0.000000 7.535059 8.097059 5.293725 8.389674 7.988285 5.139859 5.982445 6.228075 2.647034 2.797688 2.127078 6.756004 6.563426 6.954825 7.036404 8.361984 4.632206 6.749803 3.959035 4.976767 3.291263 1.105781 6.122432 7.376688 7.850508 6.316906 8.814805 9.125799 8.770449 5.288860 4.353150 7.851419 7.011267 3.372968 4.079121 3.838832 1.808963 1.778904 0.000000 C11H17N5O6 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 0 298.14759999999984 AuxInfo=1/0/N:21,22,17,16,19,15,13,12,20,14,18,8,9,10,11,7,4,3,2,6,5,1/E:(1,2)/CRV:3.3,5.3,9.3,11.3,13.2,14.2,20.1,21.1/rA:39OOOOO1O1NNN2N2NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s2;s3s12;s1s7s12;s1s13;s4s15;s7;s5s7s8;s9s17;s6s8s19;s11;s11;s12;s13;s14;s15;s16;s16;s2;s3;s17;s4;s8;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3706218 0.1643658 0.1276723 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= 13861 NPrTT= 71389 LenC2= 11705 LenP2D= 36728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.54D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1152.56548489066 -1152.55976788673 0.005717003934 -1152.49420285128 0.065565035447 -1152.08777121598 0.406431635296 -1152.98285418509 -0.895082969104 -1152.94525793382 0.037596251269 -1152.99761412666 -0.052356192846 -1153.00739518186 -0.009781055199 -1153.00812768672 -0.000732504862 -1153.00822464028 -0.000096953560 -1153.00824394780 -0.000019307516 -1153.00832682057 -0.000082872772 -1153.00831666065 0.000010159924 -1153.00832922786 -0.000012567209 -1153.00832880615 0.000000421710 -1153.00832932600 -0.000000519850 -1153.00832939807 -0.000000072075 -1153.00832939979 -0.000000001715 -1153.00832939996 -0.000000000173 -1153.00832939999 -0.000000000032 -1153.00832940002 -0.000000000030 -1153.00832940 21 1.148043261532e+03 -6.501785695941e+03 2.299663983983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 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= 730000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 9.01D+02 2.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 5.74D+02 2.79D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.24D+00 1.07D-01. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.08D-03 2.45D-03. 93 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.22D-07 2.51D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.21D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.47D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.183 -39.795 201.107 -4.719 -9.050 117.159 575.948 -105.054 356.393 -25.570 -20.876 190.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4720.100S 2018-04-25T02:37:31.000+02:00 -18.79796 -18.79480 -18.78816 -18.77975 -18.75308 -18.74563 -14.07586 -14.06832 -14.06356 -14.05299 -14.01788 -10.04867 -10.01847 -10.00892 -9.98569 -9.98265 -9.97463 -9.96454 -9.95951 -9.95097 -9.93647 -9.93543 -0.99627 -0.98287 -0.98018 -0.96028 -0.95582 -0.95250 -0.94524 -0.89950 -0.85310 -0.85069 -0.74564 -0.72704 -0.71216 -0.67811 -0.66569 -0.64019 -0.62569 -0.60681 -0.58208 -0.56041 -0.54071 -0.51699 -0.50450 -0.49955 -0.48896 -0.46940 -0.46574 -0.45586 -0.45214 -0.43830 -0.43476 -0.43035 -0.42064 -0.41418 -0.40550 -0.38849 -0.37874 -0.37691 -0.37240 -0.36760 -0.36275 -0.35940 -0.35857 -0.35510 -0.34186 -0.34015 -0.32066 -0.31488 -0.31002 -0.29873 -0.29475 -0.27383 -0.25985 -0.24512 -0.24483 -0.24182 -0.23657 -0.23305 -0.22292 -0.18858 -0.17568 -0.08226 -0.06229 -0.02709 -0.00892 0.00708 0.02539 0.04447 0.05868 0.06348 0.06941 0.07693 0.08209 0.09002 0.09616 0.10128 0.10336 0.11142 0.11880 0.12353 0.12642 0.12993 0.13584 0.13795 0.14433 0.14701 0.15145 0.15561 0.16079 0.16366 0.18226 0.18500 0.19431 0.19855 0.20027 0.21013 0.21538 0.22290 0.23268 0.23450 0.23961 0.24715 0.25132 0.26342 0.27145 0.28109 0.28355 0.28553 0.29488 0.30449 0.30851 0.31574 0.32417 0.32715 0.33041 0.34028 0.34266 0.35256 0.35315 0.36435 0.36870 0.37771 0.38496 0.39225 0.39933 0.40733 0.42049 0.42604 0.43544 0.44754 0.46229 0.46893 0.47998 0.49681 0.51479 0.51974 0.52646 0.54419 0.55518 0.56549 0.57529 0.58910 0.60868 0.61708 0.62611 0.63413 0.64449 0.65378 0.66307 0.67658 0.68541 0.70431 0.71404 0.72782 0.75121 0.75798 0.77241 0.77294 0.79795 0.80359 0.81056 0.82070 0.84127 0.84902 0.85274 0.85555 0.86989 0.87645 0.88717 0.89584 0.91010 0.92450 0.94149 0.94324 0.95877 0.96566 0.99724 1.00358 1.01145 1.02091 1.04353 1.05287 1.05601 1.06218 1.08015 1.08915 1.09383 1.09744 1.10643 1.12710 1.15384 1.16002 1.18333 1.19530 1.21816 1.23718 1.28638 1.30338 1.34312 1.37519 1.44035 1.45734 1.50854 1.55932 1.61105 1.66124 1.68280 1.72206 1.74944 1.79894 22.31195 22.39683 22.41366 22.49926 22.50072 22.54073 22.54937 22.55378 22.60205 22.63122 22.72127 31.35193 31.45361 31.48177 31.49335 31.56459 41.44891 41.48262 41.50009 41.53180 41.53940 41.56394 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 O O O O O O N N N N N 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 -0.237318 -0.419248 -0.466429 -0.426024 -0.265390 -0.222964 -0.162112 -0.413713 -0.159370 0.022781 -0.049752 -0.154517 -0.166976 -0.151751 -0.061930 -0.389978 -0.220665 0.231416 0.023076 0.135481 -0.598603 -0.619758 0.277982 0.282480 0.304393 0.246599 0.227534 0.216300 0.351486 0.358851 0.339437 0.346119 0.359444 0.230247 0.273892 0.226966 0.220246 0.255468 0.256298 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 O O O O O O N N N N N C C C C C C C C C C C -0.237318 -0.067761 -0.107578 -0.079905 -0.265390 -0.222964 -0.162112 -0.054269 -0.159370 0.022781 -0.049752 0.123465 0.115503 0.152641 0.184669 0.053857 0.118772 0.231416 0.023076 0.135481 0.132502 0.112255 0.00000 4.86075407e-01 -2.50980488e+00 3.83187004e-01 2.80182548e+02 -3.97954334e+01 2.01106823e+02 -4.71881992e+00 -9.04990354e+00 1.17159181e+02 -8.3706 -7.7708 -0.0008 -0.0005 0.0005 3.2986 20.6980 25.3486 31.1414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1492 25.0592 31.1396 51.3527 58.6050 70.7027 74.8226 84.8388 95.1043 121.5186 132.0522 154.9865 167.2853 188.7098 209.9081 222.5762 229.4532 245.8930 268.1510 290.9621 304.1438 336.2772 347.7336 365.0680 369.6301 380.3029 385.6769 406.8327 418.2292 425.0661 444.0324 478.7011 488.8517 526.5112 577.0815 607.4511 636.5340 645.2865 698.3839 724.7280 731.3993 750.6410 779.8187 782.7402 851.5481 864.8161 877.7292 894.9931 930.1305 951.9552 958.4512 967.1196 992.7990 1003.4642 1027.1305 1036.0780 1046.9086 1055.0692 1085.4599 1091.9225 1105.6251 1127.0146 1129.2249 1133.0270 1192.8389 1202.3239 1212.3902 1218.5443 1248.7639 1258.4491 1276.6976 1285.1304 1299.0667 1312.4639 1323.6558 1337.5179 1343.4529 1353.6631 1360.9854 1368.2755 1371.4341 1380.5292 1397.1775 1415.7543 1433.1094 1438.7452 1442.2818 1471.3859 1476.5538 1481.1950 1488.4803 1600.6447 1630.0359 1657.1044 2968.4002 2981.8949 2982.6532 2994.9567 3026.3797 3043.7620 3059.0238 3086.9679 3088.3233 3092.4949 3115.9293 3122.7925 3124.6531 3518.0887 3535.4981 3561.3881 3581.2759 6.3151 3.9984 3.6824 8.6853 3.6003 4.7455 1.6093 3.3005 4.6896 2.3363 4.0063 2.1469 4.4615 3.5699 6.0317 2.4353 4.4328 5.3504 2.8081 1.8097 3.5047 2.0350 1.8422 1.2160 4.8485 7.4160 4.3692 4.7647 3.4958 3.5216 5.0172 4.8503 7.0908 5.6597 7.8495 5.8931 5.4546 6.4645 3.0072 7.7516 4.1564 6.3896 5.2313 2.3179 2.2565 4.8360 4.5676 4.9408 3.0741 2.3396 1.6182 4.2354 3.9120 5.6756 3.6876 1.4629 1.9806 2.3489 1.2546 3.1829 1.6796 3.0547 1.6956 1.1731 1.9183 1.4651 2.1912 1.8047 1.9734 1.3294 1.8493 3.6872 1.4773 1.6321 1.9898 3.1842 1.2548 1.2551 1.9391 1.3153 2.0026 2.6090 1.5472 1.1557 1.5182 1.2353 1.0839 1.0463 1.0866 1.0720 1.1270 5.1263 11.0387 6.0675 1.0357 1.0845 1.0338 1.0650 1.0867 1.1019 1.0998 1.0937 1.0950 1.0865 1.1009 1.0959 1.0976 1.0768 1.0662 1.0663 1.0665 0.0015 0.0015 0.0021 0.0135 0.0073 0.0140 0.0053 0.0140 0.0250 0.0203 0.0412 0.0304 0.0736 0.0749 0.1566 0.0711 0.1375 0.1906 0.1190 0.0903 0.1910 0.1356 0.1312 0.0955 0.3903 0.6319 0.3829 0.4646 0.3603 0.3749 0.5828 0.6549 0.9984 0.9244 1.5402 1.2812 1.3021 1.5860 0.8642 2.3988 1.3100 2.1212 1.8743 0.8367 0.9641 2.1310 2.0733 2.3318 1.5670 1.2492 0.8758 2.3340 2.2718 3.3672 2.2921 0.9252 1.2790 1.5406 0.8709 2.2359 1.2097 2.2860 1.2739 0.8873 1.6082 1.2478 1.8977 1.5789 1.8131 1.2405 1.7760 3.5879 1.4689 1.6565 2.0540 3.3562 1.3344 1.3550 2.1162 1.4509 2.2192 2.9296 1.7795 1.3648 1.8371 1.5065 1.3285 1.3346 1.3958 1.3857 1.4711 7.7382 17.2808 9.8166 5.3768 5.6815 5.4187 5.6286 5.8643 6.0148 6.0639 6.1405 6.1535 6.1221 6.2978 6.2968 6.3139 7.8521 7.8522 7.9683 8.0590 0.9931 0.1573 0.1722 0.2853 4.3296 0.7398 0.4697 2.1306 3.3146 1.3429 1.9315 1.6380 9.1191 3.9518 5.0548 7.2298 2.1330 9.9082 66.0473 90.9238 66.3609 65.1829 28.3352 146.8872 3.5170 3.8033 62.0500 7.8991 6.4089 16.8077 3.6174 26.4616 11.4394 16.1983 28.6349 16.2501 11.8680 14.7347 5.5869 2.0299 13.0214 33.0560 16.5817 97.2467 16.0926 24.2914 57.1872 15.5713 30.1512 55.2958 2.2889 187.6044 69.8922 158.4134 66.0410 17.7558 19.1867 121.6239 0.8431 88.0500 2.9469 8.8608 4.6739 39.0391 25.6296 11.3834 38.0461 7.1764 95.7775 9.1625 67.1032 40.9465 19.7642 38.9136 99.0881 276.4482 11.5403 15.0564 62.4617 8.4526 97.6847 99.4915 4.9937 31.6940 82.1243 29.0620 16.3810 12.9777 6.1869 16.5228 52.9542 47.5101 282.5058 684.7271 93.4397 20.3434 57.3664 42.3602 19.7782 36.0425 22.1035 14.7951 22.7677 11.9536 14.3938 93.8898 8.5101 55.5197 14.7879 10.2893 12.9042 8 8 8 8 8 8 7 7 7 7 7 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 -0.11 0.12 0.11 0.13 -0.10 0.23 -0.01 -0.08 -0.12 0.15 0.05 -0.15 -0.03 -0.01 -0.04 -0.03 -0.03 -0.22 -0.02 0.01 0.03 -0.03 -0.02 -0.12 -0.02 0.01 0.03 -0.02 -0.02 0.03 -0.03 -0.01 0.09 0.08 -0.07 0.08 0.02 -0.01 -0.04 -0.01 0.03 0.12 0.01 0.11 -0.02 0.07 0.07 -0.08 -0.02 0.02 0.04 -0.03 0.00 -0.05 -0.02 0.00 -0.02 -0.03 -0.02 -0.13 -0.03 -0.06 0.09 -0.04 0.03 0.14 0.15 -0.15 0.02 0.00 0.00 -0.07 0.00 0.02 0.22 0.05 0.22 -0.04 0.09 0.11 -0.07 0.03 0.00 -0.10 0.06 -0.05 0.30 -0.04 -0.18 -0.17 -0.01 0.03 0.09 0.22 0.12 -0.09 -0.04 -0.03 -0.19 -0.03 -0.03 0.10 -0.01 -0.09 0.05 -0.03 -0.09 0.14 -0.05 0.04 0.20 -0.04 0.01 0.15 -0.06 0.09 0.12 0.02 0.01 0.00 -0.08 0.03 -0.06 -0.03 0.03 0.09 0.20 -0.05 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