Gaussian 09 GINC-KIMIK2067 CBGUSER 000291935 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:16,12,13,22,21,20,19,17,18,7,8,15,6,4,5,11,9,14,3,10,2,1/E:(2,3)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1s2s3;s9;s4;s5;s1;s9s14;s6;s11;s14s17;s9;s11;s19;s20s21;s7;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31462.inp" -scrdir="/scratch/" chk=000291935.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 000291935 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 10 14 10 4 5 10 7 12 8 13 7 8 16 23 24 11 15 19 17 20 25 26 27 28 29 30 15 18 31 32 33 34 18 35 36 21 37 22 38 22 39 40 1.3998 1.3972 1.2039 1.4119 1.4141 1.4746 1.4 1.4915 1.3986 1.4914 1.4022 1.4033 1.4931 1.0874 1.0874 1.4215 1.4262 1.4328 1.4314 1.431 1.0974 1.1004 1.1051 1.101 1.1049 1.0976 1.3784 1.4236 1.0876 1.1013 1.0987 1.0986 1.372 1.0907 1.0926 1.3716 1.0887 1.372 1.0892 1.4265 1.0892 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 11 11 15 1 1 2 9 9 17 4 4 4 25 25 26 5 5 5 28 28 29 1 1 15 9 9 14 6 6 6 32 32 33 11 11 18 14 14 17 9 9 21 11 11 22 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 5 10 10 7 12 12 8 13 13 8 16 16 6 23 23 6 24 24 15 19 19 2 3 3 17 20 20 25 26 27 26 27 27 28 29 30 29 30 30 15 18 18 14 31 31 32 33 34 33 34 34 18 35 35 17 36 36 21 37 37 22 38 38 22 39 39 21 40 40 124.2526 120.2342 121.0958 118.6583 119.4078 120.6051 119.978 119.4529 120.3733 120.1722 119.8791 120.1071 120.01 120.5398 119.6765 119.7835 120.4847 119.7347 119.7806 119.4452 119.1428 121.412 121.9411 108.0106 130.0378 119.3792 119.132 121.4888 113.0736 111.3299 111.3144 107.056 106.8472 106.8795 111.3211 111.6017 113.0487 106.7119 107.0166 106.7784 113.2803 123.7892 122.8733 118.785 120.4138 120.801 110.51 112.4609 112.5294 107.0238 107.0198 106.9747 121.1093 118.6072 120.2835 118.4067 119.9063 121.681 120.3548 118.5751 121.0701 120.5226 118.6047 120.8727 120.5372 120.8485 118.6143 120.3106 120.9735 118.7159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 5 5 10 10 4 4 10 10 4 4 5 5 3 3 12 12 3 3 3 7 7 7 3 3 13 13 3 3 3 8 8 8 8 8 16 16 7 7 16 16 7 7 7 8 8 8 15 15 19 19 11 11 19 19 11 11 15 15 9 9 20 20 9 9 17 17 1 1 18 18 1 1 15 15 11 11 35 35 9 9 37 37 11 11 38 38 19 19 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 10 10 14 14 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 16 16 16 16 16 16 11 11 11 11 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 2 3 15 18 7 12 7 12 8 13 8 13 1 2 1 2 6 23 6 23 25 26 27 25 26 27 6 24 6 24 28 29 30 28 29 30 4 23 4 23 5 24 5 24 32 33 34 32 33 34 17 20 17 20 14 31 14 31 21 37 21 37 18 35 18 35 22 38 22 38 9 31 9 31 17 36 17 36 14 36 14 36 22 39 22 39 21 40 21 40 20 40 20 40 -1.1491 179.9203 161.8794 -20.8069 0.2835 179.1849 -178.4542 0.4472 0.0817 179.6291 178.85 -1.6027 -60.6038 120.5816 120.6391 -58.1756 -0.4222 179.7315 -179.3306 0.8231 171.2804 -68.1491 50.9915 -9.8244 110.746 -130.1134 -0.3133 179.6762 -179.8615 0.1279 -69.4804 49.6338 170.024 110.0637 -130.8221 -10.4319 0.1947 -179.9592 -179.088 0.7581 0.178 -179.8115 179.4614 -0.5281 90.6288 -149.8402 -28.9425 -88.6529 30.8781 151.7758 0.0369 179.9465 -179.8964 0.0132 0.286 -179.8412 -179.7822 0.0905 -0.009 179.953 -179.9409 0.0211 -0.2395 179.7173 179.853 -0.1902 -0.0008 -179.9753 179.9068 -0.0676 176.9131 -2.9591 -0.4287 179.6991 -176.8314 4.0433 0.2303 -178.895 0.1124 179.2214 -179.8437 -0.7347 -0.0075 179.9783 -179.9686 0.0172 -0.0158 -179.99 179.9581 -0.0162 0.0202 179.995 -179.9659 0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11871 LenP2D= 37542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00322 0.00564 0.00814 0.00868 0.01531 0.01563 0.01648 0.01699 0.01713 0.01742 0.01797 0.01857 0.01922 0.01939 0.01956 0.01996 0.02037 0.02058 0.02065 0.02070 0.02078 0.02081 0.02093 0.02101 0.02137 0.02180 0.02237 0.02268 0.02295 0.05799 0.06973 0.07153 0.07190 0.07229 0.07289 0.07305 0.14503 0.15246 0.15779 0.15933 0.15976 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16030 0.16050 0.16220 0.21947 0.22003 0.22242 0.22882 0.23283 0.23567 0.23652 0.24171 0.24510 0.24669 0.24846 0.24911 0.25012 0.25312 0.28466 0.32261 0.32913 0.33178 0.33271 0.33496 0.33540 0.33580 0.33796 0.33827 0.33911 0.33955 0.34008 0.34228 0.34445 0.34743 0.34901 0.34927 0.34987 0.35033 0.35077 0.35102 0.35127 0.35943 0.36456 0.38524 0.38697 0.39175 0.39952 0.40856 0.41254 0.41980 0.42340 0.43815 0.44120 0.45287 0.45697 0.46608 0.47989 0.48655 0.49728 0.51695 0.53766 0.70975 0.94473 RFO step: Lambda=-4.97316208D-08. 1 2 0.00082300 0.00000053 0.00000040 0.00000020 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 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 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 2.68953 2.70083 2.36503 2.70801 2.71085 2.82033 2.67336 2.87418 2.67101 2.87132 2.67346 2.67393 2.86763 2.07316 2.07292 2.74031 2.70563 2.71164 2.71037 2.70917 2.08527 2.08689 2.08555 2.08794 2.08553 2.08466 2.63292 2.70374 2.06904 2.09312 2.08646 2.08629 2.63549 2.07159 2.06242 2.63941 2.07212 2.63982 2.07231 2.70634 2.07033 2.07011 2.12917 2.10132 2.12590 2.05534 2.06693 2.15646 2.05936 2.07076 2.14172 2.07064 2.06036 2.11098 2.11179 2.13512 2.06877 2.07929 2.13146 2.07041 2.08131 2.07838 2.07594 2.12887 2.13430 1.93855 2.20956 2.07263 2.07800 2.13255 1.92310 1.95978 1.94127 1.88587 1.89311 1.85795 1.95681 1.93984 1.92620 1.84974 1.88994 1.89860 2.01780 2.13803 2.12434 2.09553 2.10278 2.08488 1.93427 1.94734 1.94684 1.87148 1.87201 1.88848 2.12150 2.07537 2.08632 2.07398 2.09762 2.11146 2.10615 2.07678 2.10024 2.10762 2.07504 2.10053 2.10116 2.09607 2.08596 2.09750 2.09857 2.08711 -0.11704 3.06432 2.51914 -0.70461 -0.00989 3.09916 -3.11289 -0.00384 0.02662 -3.12782 3.13115 -0.02329 -0.72966 2.45382 2.44956 -0.65015 -0.01545 3.12211 -3.12633 0.01123 -2.91089 -0.80780 1.27229 0.19829 2.30137 -1.90171 -0.01911 3.12693 3.13480 -0.00235 -0.87508 1.19164 -2.98350 2.25366 -1.96279 0.14525 0.02297 -3.11456 -3.10786 0.03780 -0.00516 3.13195 3.12566 -0.02041 1.58823 -2.61074 -0.49631 -1.54228 0.54193 2.65636 -0.00466 3.13984 3.13746 -0.00122 0.00073 3.13930 -3.14140 -0.00283 0.00172 3.14114 -3.13933 0.00009 0.00308 -3.13914 -3.14152 -0.00055 0.00016 -3.14090 -3.13842 0.00371 3.06509 -0.07351 0.00495 -3.13365 -3.06104 0.09733 -0.00656 -3.13137 0.00241 3.12709 -3.13855 -0.01387 -0.00114 3.13969 -3.14053 0.00030 0.00044 -3.14095 3.14149 0.00010 0.00004 3.14144 -3.14079 0.00060 0.00006 -0.00007 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00020 0.00002 0.00003 0.00013 -0.00005 0.00000 -0.00004 0.00000 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00009 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00009 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00005 0.00018 -0.00013 -0.00001 0.00012 -0.00012 0.00000 0.00015 -0.00015 -0.00004 0.00000 0.00004 0.00007 -0.00005 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00003 -0.00005 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-0.00017 -0.00004 0.00000 0.00013 0.00013 0.00022 -0.00005 0.00004 0.00005 -0.00005 -0.00004 -0.00013 0.00001 -0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00006 0.00005 0.00010 0.00011 -0.00009 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00004 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00010 0.00001 -0.00005 0.00006 0.00007 0.00004 -0.00002 -0.00006 0.00004 0.00003 -0.00003 -0.00003 0.00011 -0.00006 0.00005 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00021 -0.00032 -0.00018 0.00013 -0.00004 -0.00022 0.00021 0.00004 -0.00001 0.00016 -0.00025 -0.00008 -0.00005 -0.00017 0.00020 0.00008 0.00006 0.00006 0.00023 0.00022 -0.00090 -0.00102 -0.00099 -0.00107 -0.00119 -0.00117 0.00004 0.00009 -0.00012 -0.00007 0.00017 0.00023 0.00015 0.00034 0.00041 0.00032 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00007 -0.00004 -0.00009 0.00080 0.00078 0.00077 0.00082 0.00079 0.00079 0.00022 0.00002 0.00003 -0.00017 -0.00026 -0.00002 -0.00006 0.00018 0.00011 0.00014 -0.00009 -0.00006 -0.00001 -0.00016 0.00019 0.00004 0.00016 0.00016 -0.00004 -0.00004 0.00042 0.00018 0.00010 -0.00014 -0.00022 -0.00036 0.00011 -0.00003 -0.00015 -0.00001 0.00000 0.00014 -0.00004 0.00002 -0.00007 -0.00001 -0.00009 -0.00001 -0.00009 -0.00001 0.00003 -0.00005 -0.00003 -0.00011 0.00018 -0.00029 0.00000 0.00003 0.00010 -0.00009 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00007 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00005 0.00002 -0.00001 0.00003 0.00010 0.00001 -0.00001 -0.00001 -0.00001 -0.00008 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00003 0.00022 -0.00020 -0.00002 0.00011 -0.00010 -0.00001 0.00017 -0.00016 -0.00004 0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00003 -0.00016 0.00013 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00020 0.00014 0.00001 0.00008 0.00002 0.00009 -0.00004 -0.00007 -0.00007 0.00009 -0.00001 0.00003 0.00010 -0.00012 0.00005 -0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00017 0.00012 -0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00003 0.00000 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00053 0.00043 -0.00094 -0.00081 -0.00010 -0.00044 0.00006 -0.00029 0.00002 0.00014 -0.00012 0.00000 0.00120 0.00111 0.00135 0.00125 0.00010 0.00005 0.00043 0.00038 -0.00098 -0.00112 -0.00114 -0.00132 -0.00147 -0.00148 0.00005 0.00006 -0.00007 -0.00006 0.00106 0.00101 0.00092 0.00118 0.00113 0.00105 -0.00003 0.00002 -0.00003 0.00002 -0.00004 -0.00006 -0.00005 -0.00006 0.00121 0.00120 0.00121 0.00121 0.00120 0.00121 0.00017 0.00004 0.00005 -0.00008 -0.00021 -0.00011 -0.00009 0.00001 0.00006 0.00008 -0.00006 -0.00004 -0.00001 -0.00008 0.00012 0.00005 0.00008 0.00009 -0.00006 -0.00004 0.00024 0.00014 0.00010 0.00000 -0.00009 -0.00014 0.00006 0.00002 -0.00010 -0.00006 -0.00003 0.00001 -0.00004 -0.00002 -0.00006 -0.00005 -0.00006 -0.00003 -0.00007 -0.00004 0.00003 0.00000 0.00002 -0.00001 2.68970 2.70054 2.36503 2.70804 2.71095 2.82024 2.67337 2.87416 2.67101 2.87129 2.67342 2.67391 2.86760 2.07315 2.07292 2.74024 2.70563 2.71167 2.71038 2.70918 2.08526 2.08691 2.08549 2.08789 2.08555 2.08465 2.63295 2.70384 2.06905 2.09311 2.08645 2.08628 2.63541 2.07159 2.06243 2.63936 2.07211 2.63977 2.07230 2.70637 2.07032 2.07011 2.12921 2.10129 2.12612 2.05515 2.06690 2.15657 2.05926 2.07075 2.14189 2.07048 2.06033 2.11099 2.11182 2.13518 2.06872 2.07928 2.13150 2.07035 2.08133 2.07839 2.07595 2.12884 2.13414 1.93868 2.20960 2.07262 2.07801 2.13255 1.92306 1.95958 1.94142 1.88588 1.89318 1.85797 1.95690 1.93980 1.92614 1.84967 1.89003 1.89859 2.01782 2.13813 2.12423 2.09558 2.10273 2.08487 1.93426 1.94734 1.94681 1.87148 1.87204 1.88850 2.12151 2.07536 2.08632 2.07403 2.09745 2.11158 2.10613 2.07675 2.10030 2.10760 2.07502 2.10056 2.10116 2.09613 2.08589 2.09751 2.09863 2.08705 -0.11652 3.06475 2.51820 -0.70542 -0.00999 3.09871 -3.11283 -0.00413 0.02664 -3.12768 3.13103 -0.02329 -0.72845 2.45493 2.45090 -0.64890 -0.01534 3.12216 -3.12590 0.01160 -2.91187 -0.80893 1.27115 0.19697 2.29991 -1.90320 -0.01906 3.12699 3.13473 -0.00241 -0.87403 1.19265 -2.98257 2.25484 -1.96166 0.14630 0.02294 -3.11454 -3.10789 0.03782 -0.00521 3.13190 3.12561 -0.02047 1.58944 -2.60955 -0.49511 -1.54106 0.54313 2.65757 -0.00449 3.13988 3.13751 -0.00130 0.00052 3.13919 -3.14149 -0.00282 0.00178 3.14122 -3.13940 0.00005 0.00307 -3.13922 -3.14140 -0.00050 0.00024 -3.14081 -3.13847 0.00366 3.06533 -0.07337 0.00505 -3.13365 -3.06113 0.09719 -0.00649 -3.13136 0.00231 3.12703 -3.13858 -0.01386 -0.00118 3.13967 -3.14059 0.00026 0.00038 -3.14098 3.14142 0.00006 0.00008 3.14144 -3.14077 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.003489 0.000823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120295e-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 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 19 19 20 20 21 21 22 10 14 10 4 5 10 7 12 8 13 7 8 16 23 24 11 15 19 17 20 25 26 27 28 29 30 15 18 31 32 33 34 18 35 36 21 37 22 38 22 39 40 1.4232 1.4292 1.2515 1.433 1.4345 1.4925 1.4147 1.5209 1.4134 1.5194 1.4147 1.415 1.5175 1.0971 1.0969 1.4501 1.4318 1.4349 1.4343 1.4336 1.1035 1.1043 1.1036 1.1049 1.1036 1.1032 1.3933 1.4308 1.0949 1.1076 1.1041 1.104 1.3946 1.0962 1.0914 1.3967 1.0965 1.3969 1.0966 1.4321 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 4 5 3 3 7 3 3 8 7 7 8 4 4 6 5 5 6 11 11 15 1 1 2 9 9 17 4 4 4 25 25 26 5 5 5 28 28 29 1 1 15 9 9 14 6 6 6 32 32 33 11 11 18 14 14 17 9 9 21 11 11 22 19 19 22 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 5 10 10 7 12 12 8 13 13 8 16 16 6 23 23 6 24 24 15 19 19 2 3 3 17 20 20 25 26 27 26 27 27 28 29 30 29 30 30 15 18 18 14 31 31 32 33 34 33 34 34 18 35 35 17 36 36 21 37 37 22 38 38 22 39 39 21 40 40 121.9925 120.397 121.8052 117.7625 118.4261 123.556 117.9927 118.6457 122.7113 118.639 118.0501 120.9502 120.9968 122.3331 118.5321 119.1344 122.1238 118.6255 119.2502 119.0821 118.9424 121.9755 122.2865 111.0708 126.5982 118.753 119.0605 122.1863 110.1853 112.2873 111.2268 108.0526 108.4671 106.4527 112.117 111.1447 110.3631 105.9825 108.2855 108.7819 115.6112 122.5 121.7158 120.0648 120.4802 119.4548 110.8257 111.5743 111.5454 107.2278 107.2584 108.2018 121.5528 118.9098 119.5373 118.8301 120.185 120.9778 120.6738 118.991 120.3352 120.7577 118.8909 120.3514 120.3876 120.096 119.5165 120.178 120.2394 119.5826 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 10 10 5 5 10 10 4 4 10 10 4 4 5 5 3 3 12 12 3 3 3 7 7 7 3 3 13 13 3 3 3 8 8 8 8 8 16 16 7 7 16 16 7 7 7 8 8 8 15 15 19 19 11 11 19 19 11 11 15 15 9 9 20 20 9 9 17 17 1 1 18 18 1 1 15 15 11 11 35 35 9 9 37 37 11 11 38 38 19 19 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 10 10 14 14 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 16 16 16 16 16 16 11 11 11 11 15 15 15 15 19 19 19 19 17 17 17 17 20 20 20 20 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 2 3 15 18 7 12 7 12 8 13 8 13 1 2 1 2 6 23 6 23 25 26 27 25 26 27 6 24 6 24 28 29 30 28 29 30 4 23 4 23 5 24 5 24 32 33 34 32 33 34 17 20 17 20 14 31 14 31 21 37 21 37 18 35 18 35 22 38 22 38 9 31 9 31 17 36 17 36 14 36 14 36 22 39 22 39 21 40 21 40 20 40 20 -6.7061 175.5728 144.3363 -40.3712 -0.5667 177.5685 -178.3555 -0.2203 1.5251 -179.211 179.4015 -1.3346 -41.8062 140.5936 140.3492 -37.251 -0.8851 178.8834 -179.1252 0.6433 -166.7818 -46.2838 72.8971 11.361 131.859 -108.9601 -1.0951 179.1598 179.6105 -0.1345 -50.1386 68.2762 -170.9418 129.1254 -112.4598 8.3222 1.316 -178.4512 -178.0673 2.1655 -0.2959 179.4476 179.0871 -1.1694 90.9991 -149.5846 -28.4367 -88.366 31.0503 152.1982 -0.2669 179.8998 179.7632 -0.0701 0.042 179.8688 -179.9891 -0.1622 0.0986 179.9739 -179.8704 0.0049 0.1765 -179.8595 -179.9957 -0.0317 0.0093 -179.9603 -179.818 0.2124 175.6167 -4.2119 0.2839 -179.5447 -175.3847 5.5765 -0.3756 -179.4145 0.1382 179.1691 -179.8256 -0.7946 -0.0653 179.891 -179.939 0.0174 0.0252 -179.9632 179.9943 0.0059 0.0025 179.991 -179.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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12.811949 2.739228 4.128891 3.937501 1.096620 3.450437 2.168443 10.943652 11.744984 9.147087 7.616084 7.862579 8.891740 9.265446 10.559091 5.632669 13.185112 13.421063 13.133923 2.510331 4.837119 5.034019 0.000000 7.055517 8.479616 9.401152 9.723992 10.406050 11.837463 10.970503 11.555744 3.454509 8.269343 3.945523 9.043965 10.475560 5.886725 4.668229 13.188239 5.379501 6.206177 2.164654 3.438131 1.095569 2.190274 11.381868 12.364401 9.814449 8.829694 8.150161 9.613740 10.670636 11.372179 4.858858 13.202612 13.959157 13.590593 6.001490 7.281204 2.499895 4.347714 0.000000 7.569176 8.536295 9.937539 10.351552 10.985745 12.617041 11.714022 12.259205 3.948561 8.608362 3.455037 9.604752 10.948324 6.181813 5.380126 14.062272 4.673391 5.906663 3.440103 2.166283 2.190899 1.095455 12.167454 13.085750 10.398796 9.107894 8.907253 10.165895 10.888492 11.926013 6.021833 14.262753 14.759605 14.419831 4.838434 6.833792 4.348390 2.502743 2.512696 0.000000 0.8344818 0.1120179 0.1076687 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11765 LenP2D= 37018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.756893729402 -921.802665499911 -0.045771770510 -921.998369144980 -0.195703645068 -921.424406076227 0.573963068753 -922.122959569966 -0.698553493739 -922.163608435910 -0.040648865944 -922.169037642722 -0.005429206812 -922.169149841951 -0.000112199229 -922.169171062485 -0.000021220535 -922.169160680825 0.000010381661 -922.169171965408 -0.000011284584 -922.169166508367 0.000005457041 -922.169172916925 -0.000006408558 -922.169173130080 -0.000000213154 -922.169173132246 -0.000000002166 -922.169173132577 -0.000000000332 -922.169173132633 -0.000000000056 -922.169173132619 0.000000000014 -922.169173133 18 9.186334155283e+02 -5.398767882332e+03 1.931808979934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 2.42868127e-01 5.50468679e-01 3.68148056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 1 0.006773936 0.009901727 0.009342224 -0.007016697 -0.061094542 -0.037679352 0.011831413 -0.002115672 0.001432482 -0.003712817 0.004186331 -0.000416958 0.000010918 -0.004509944 -0.001918708 0.007503512 0.001202885 0.000474329 -0.000734686 -0.002473116 0.001172702 -0.000749599 0.002442806 -0.001058641 0.006864751 0.008834910 0.012839402 0.009025625 0.047533432 0.028730652 -0.008326224 -0.009373545 -0.012333365 -0.013035432 0.010928156 -0.005433430 -0.005622726 -0.016770486 0.000159821 0.001004266 -0.001323944 -0.002075039 -0.013841140 0.002555701 0.002966285 0.011804651 0.004257039 0.003280248 -0.016886944 0.001253843 0.000930343 0.013737497 -0.004727367 -0.007708776 0.015917231 -0.000159517 0.000131171 0.008970399 -0.008060402 -0.010618493 -0.016793828 0.001872303 0.002078009 -0.011486698 0.007210033 0.009371672 0.001608088 0.005090336 -0.002162904 0.003378335 -0.003792485 0.002729598 0.004570770 0.002359898 -0.000110473 -0.001408647 -0.001471630 -0.004499667 0.001543144 -0.000052638 -0.001209506 -0.003586937 -0.000188525 0.002847449 -0.000369407 0.000435584 0.000681074 0.004295981 0.000588057 0.002088203 0.003370899 0.001981805 0.002121378 0.001101996 0.002176225 0.003970566 0.001545742 -0.003591700 0.000910260 0.000176317 0.003068827 -0.002539017 -0.001311254 -0.001893955 -0.002764518 -0.003119959 0.001496568 0.001434186 0.001938571 0.002877200 0.003924282 -0.002371155 -0.002552792 -0.003479706 -0.001684009 0.002510708 0.003373165 -0.004915880 -0.000612114 -0.000980950 0.061094542 0.010199524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.183069498719 -922.183221821024 -0.000152322305 -922.183222978505 -0.000001157481 -922.183415480153 -0.000192501648 -922.183424122173 -0.000008642020 -922.183419172452 0.000004949721 -922.183426374234 -0.000007201782 -922.183426503285 -0.000000129051 -922.183426504073 -0.000000000789 -922.183426504261 -0.000000000188 -922.183426504348 -0.000000000086 -922.183426504343 0.000000000005 -922.183426504 12 9.174759443855e+02 -5.351077035612e+03 1.908741029445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812924 -18.763425 -10.034097 -9.971851 -9.926404 -9.925356 -9.922622 -9.922334 -9.922036 -9.919487 -9.912762 -9.912400 -9.910622 -9.909936 -9.909267 -9.908911 -9.908867 -9.901811 -9.901600 -9.897050 -9.889012 -9.885006 -1.012153 -0.940372 -0.799216 -0.790460 -0.751143 -0.720883 -0.712435 -0.706365 -0.679800 -0.661605 -0.640657 -0.634153 -0.613288 -0.587697 -0.570873 -0.543378 -0.538869 -0.523847 -0.511888 -0.474680 -0.465680 -0.453584 -0.440221 -0.428860 -0.407958 -0.403529 -0.399616 -0.395976 -0.384226 -0.382008 -0.379638 -0.373533 -0.369192 -0.367645 -0.361193 -0.360416 -0.353754 -0.352100 -0.347306 -0.344835 -0.329478 -0.320658 -0.310200 -0.304719 -0.302091 -0.299346 -0.295889 -0.289913 -0.272005 -0.256797 -0.233711 -0.220831 -0.216825 -0.215098 -0.195134 -0.083050 -0.070786 -0.041689 -0.035566 -0.013909 -0.009865 0.048269 0.065080 0.086856 0.090357 0.097165 0.100831 0.107230 0.111751 0.116307 0.121535 0.127777 0.130856 0.135382 0.138739 0.142447 0.147548 0.154858 0.159021 0.160298 0.164005 0.169151 0.176684 0.177462 0.179999 0.182288 0.198750 0.203577 0.214045 0.221453 0.227579 0.233514 0.236995 0.242702 0.248245 0.249451 0.256631 0.259297 0.262299 0.265343 0.268300 0.282015 0.287864 0.289958 0.293149 0.301897 0.308850 0.310857 0.318932 0.328631 0.339240 0.344910 0.350925 0.353705 0.355270 0.359982 0.365569 0.368859 0.372858 0.376006 0.381863 0.383022 0.385987 0.387783 0.398273 0.402473 0.405988 0.409657 0.411469 0.416116 0.418738 0.427255 0.431190 0.438425 0.443627 0.450375 0.455452 0.461554 0.467981 0.475065 0.478304 0.487123 0.499155 0.505128 0.510227 0.530329 0.541181 0.563541 0.571942 0.586007 0.593469 0.596407 0.611576 0.616236 0.635235 0.641873 0.654085 0.657271 0.680785 0.702632 0.719972 0.721966 0.756200 0.762717 0.776059 0.777509 0.803867 0.806133 0.832624 0.853202 0.877881 0.887578 0.899418 0.904444 0.912878 0.920463 0.939780 0.956788 0.959323 0.966591 0.985875 0.996151 1.011954 1.022194 1.030448 1.044500 1.056770 1.065172 1.068690 1.095477 1.106433 1.119261 1.121309 1.135410 1.142290 1.169456 1.176298 1.210565 1.218395 1.233476 1.238905 1.286871 1.295907 1.304137 1.341083 1.354385 1.366456 1.407429 1.437652 1.469561 1.703234 1.792770 22.255122 22.305500 22.455949 22.516420 22.542968 22.566092 22.579962 22.585503 22.604803 22.633977 22.644580 22.650213 22.673302 22.689516 22.699196 22.720857 22.736281 22.758728 22.784198 22.807976 41.534071 41.571796 29.114577 29.116346 15.955726 15.956861 15.955352 15.955403 15.953949 15.955912 15.953215 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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 40 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|40 H 1S|2S 1.13235 0.85929 0.94334 0.92154 0.99493 1.18800 1.24970 0.19451 0.37333 0.46078 1.13253 0.85913 0.97491 0.87050 1.29401 1.06365 1.01950 0.40190 0.23366 0.36168 1.17428 0.81382 0.74192 0.52357 0.86835 0.90541 0.84944 0.00119 -0.05839 0.18157 1.17444 0.81381 0.75881 0.40926 0.91324 0.87276 0.77389 -0.07159 -0.15038 0.11970 1.17444 0.81383 0.75905 0.40394 0.90756 0.88239 0.76923 -0.11026 -0.09080 0.12584 1.17445 0.81399 0.76234 0.37306 0.89674 0.89701 0.77068 -0.12022 -0.17761 0.11302 1.17436 0.81396 0.74840 0.57202 0.90576 0.90456 0.81354 0.16981 0.25411 0.25653 1.17436 0.81396 0.74809 0.57624 0.91097 0.90165 0.81148 0.20738 0.21222 0.25977 1.17436 0.81385 0.75578 0.43831 0.91802 0.81337 0.87385 -0.11829 0.07120 -0.13288 1.17464 0.81367 0.79865 0.32883 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0.16501 0.04856 0.51663 0.24504 0.51651 0.24303 0.51315 0.26566 0.50899 0.26423 0.50591 0.23557 0.50732 0.25951 0.50471 0.23361 0.51325 0.26809 0.51130 0.22479 0.50607 0.25544 0.50979 0.26263 0.51007 0.26303 0.51500 0.24647 0.51155 0.21557 0.51584 0.24480 0.51584 0.24393 0.51601 0.25532 0.51595 0.25552 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 O O 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 H -0.317755 -0.211462 -0.001164 0.386067 0.364766 0.496541 -0.613044 -0.616126 0.392426 0.078607 0.386328 -0.806999 -0.807221 0.428209 -0.599393 -0.813173 -0.410053 -0.335614 -0.412376 -0.407854 -0.241399 -0.243177 0.238332 0.240466 0.221189 0.226779 0.258519 0.233170 0.261682 0.218664 0.263905 0.238486 0.227583 0.226899 0.238527 0.272876 0.239366 0.240224 0.228669 0.228534 0.00000 3.78932995e-01 6.92721576e-01 1.26710387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9632 1.7607 0.3221 2.0326 -100.7977 -129.8437 -123.5410 1.7856 3.1711 1.6091 17.2631 -11.7829 -5.4802 1.7856 3.1711 1.6091 -12.9786 21.4122 -1.8964 16.2705 14.9255 17.2824 -28.7707 5.2793 6.3929 -39.3121 -10277.8271 -1251.2304 -726.1243 194.0585 139.7124 196.0032 -32.3076 33.1194 24.7493 -2134.2618 -2047.7994 -303.9838 70.8663 2.9747 50.9493 0 -922.1834265 5.341E-9 2.059E-5 12.8346928,-8.7603104,-4.0743824,1.3275545,2.3576369,1.1963463 C01 [X(C20H18O2)] 0.378933 0.6927216 0.1267104 @ -0.000123703 0.000014988 0.000008986 0.000004049 0.000011986 0.000006421 -0.000023526 0.000034257 -0.000000594 -0.000003968 0.000000965 0.000005245 -0.000011574 -0.000023601 -0.000000726 -0.000001042 -0.000000772 -0.000002185 0.000010716 -0.000016220 -0.000006330 -0.000001056 0.000005726 -0.000001298 0.000007821 -0.000015983 -0.000001694 0.000073076 -0.000052033 0.000010382 -0.000002338 0.000011501 -0.000004197 -0.000003018 0.000023416 0.000013390 -0.000002679 0.000003538 0.000022557 0.000117586 0.000012058 -0.000007240 -0.000018510 0.000007268 -0.000004826 0.000003167 0.000001197 0.000004420 0.000021117 0.000012715 0.000009070 -0.000061220 -0.000014262 -0.000024261 -0.000018126 0.000003288 0.000001592 -0.000006944 0.000006497 0.000006411 0.000016927 0.000001183 0.000004385 0.000006564 -0.000004550 -0.000019650 -0.000001108 -0.000000785 0.000005792 -0.000002374 -0.000005057 0.000002125 0.000002230 -0.000001977 0.000006535 0.000011722 -0.000007201 -0.000004108 0.000004643 -0.000009018 -0.000007760 0.000002796 -0.000004420 -0.000014304 0.000005076 -0.000003871 -0.000005571 -0.000001812 0.000003311 -0.000001018 -0.000000241 0.000001917 -0.000000741 -0.000001217 -0.000011488 0.000004531 -0.000002255 -0.000000523 -0.000001744 -0.000004628 -0.000000082 0.000009073 0.000003188 0.000001535 -0.000003268 -0.000000472 0.000009229 0.000003307 -0.000000179 -0.000000224 -0.000004502 0.000002227 0.000002173 -0.000001374 -0.000002507 -0.000000819 -0.000005821 0.000001590 0.000004140 -0.000001009 272.21279999999985 AuxInfo=1/0/N:16,12,13,22,21,20,19,17,18,7,8,15,6,4,5,11,9,14,3,10,2,1/E:(2,3)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1s2s3;s9;s4;s5;s1;s9s14;s6;s11;s14s17;s9;s11;s19;s20s21;s7;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291935 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:16,12,13,22,21,20,19,17,18,7,8,15,6,4,5,11,9,14,3,10,2,1/E:(2,3)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1s2s3;s9;s4;s5;s1;s9s14;s6;s11;s14s17;s9;s11;s19;s20s21;s7;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32412.inp" -scrdir="/scratch/" chk=000291935-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 000291935 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000032 0.182802 0.027395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.802015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.6767019022 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 AuxInfo=1/0/N:16,12,13,22,21,20,19,17,18,7,8,15,6,4,5,11,9,14,3,10,2,1/E:(2,3)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1s2s3;s9;s4;s5;s1;s9s14;s6;s11;s14s17;s9;s11;s19;s20s21;s7;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344093 0.000000 2.404235 2.453757 0.000000 2.906873 3.653327 1.433017 0.000000 3.621128 3.006663 1.434519 2.488310 0.000000 5.065173 5.168122 2.854291 2.478640 2.475271 0.000000 4.274094 4.839880 2.446407 1.414679 2.832323 1.414736 0.000000 4.773417 4.388443 2.449424 2.837393 1.413435 1.414984 2.426180 0.000000 3.718199 5.107268 6.102373 6.512133 7.175063 8.708240 7.847614 8.386489 0.000000 1.423235 1.251518 1.492455 2.556424 2.505955 4.345940 3.831544 3.799992 4.886788 0.000000 4.260826 5.161120 6.574301 7.047962 7.657394 9.318403 8.444786 8.944242 1.450111 5.213301 0.000000 2.811163 4.167857 2.603135 1.520948 3.907514 3.842851 2.516823 4.356458 5.925921 3.060300 6.414474 0.000000 4.174911 2.876624 2.592746 3.899626 1.519437 3.845291 4.350828 2.522927 7.321786 2.951284 7.710542 5.195215 0.000000 1.429217 2.856189 3.762595 4.277311 4.903440 6.487245 5.667299 6.139046 2.447432 2.494722 2.835277 3.903925 5.193359 0.000000 2.388605 4.081578 4.747422 5.153336 5.829460 7.296490 6.465170 6.996434 1.431758 3.641281 2.484168 4.694076 6.095477 1.393284 0.000000 6.541633 6.662402 4.371529 3.865888 3.863910 1.517481 2.551947 2.552747 10.139718 5.863211 10.796154 5.063446 5.071458 7.968335 8.719904 0.000000 3.758371 4.206593 5.845142 6.377782 6.921197 8.639655 7.792227 8.232037 2.482115 4.433300 1.434266 5.807878 6.966471 2.432388 2.835980 10.138540 0.000000 2.507417 2.940009 4.465088 5.031250 5.563773 7.260211 6.443259 6.857656 2.862817 3.067254 2.468925 4.589071 5.711168 1.430758 2.466628 8.762073 1.394643 0.000000 4.893999 6.414508 7.237549 7.581180 8.264739 9.699528 8.845074 9.415053 1.434937 6.124396 2.485117 6.970931 8.404794 3.771104 2.506971 11.073557 3.788139 4.297437 0.000000 5.693323 6.496062 8.004369 8.466370 9.070906 10.751152 9.862137 10.369933 2.485501 6.628819 1.433628 7.770701 9.057900 4.268673 3.788297 12.227044 2.510574 3.786821 2.840882 0.000000 6.147837 7.492990 8.520794 8.879355 9.552262 11.046840 10.171375 10.741876 2.460639 7.330270 2.850028 8.201931 9.619422 4.907974 3.778767 12.436776 4.283940 5.134752 1.396716 2.452302 0.000000 6.487054 7.529876 8.861275 9.275277 9.915631 11.528519 10.633825 11.177816 2.853189 7.549769 2.460710 8.558006 9.915197 5.110903 4.284691 12.971431 3.782681 4.929629 2.454690 1.396933 1.432135 0.000000 4.960819 5.768083 3.437274 2.165063 3.929208 2.171706 1.097067 3.421171 8.361234 4.715958 8.976726 2.679560 5.447549 6.292277 7.016504 2.751095 8.365390 7.063811 9.303362 10.364685 10.614257 11.100259 0.000000 5.712244 5.083846 3.440271 3.934333 2.164874 2.173087 3.421907 1.096943 9.242097 4.669078 9.798487 5.453240 2.692849 7.034339 7.867630 2.754091 9.084678 7.727793 10.245757 11.210680 11.566922 12.011016 4.329271 0.000000 3.902735 5.200253 3.487632 2.165455 4.643593 3.995168 2.584398 4.811999 6.825869 4.125138 7.307674 1.103480 6.036225 4.933506 5.649430 4.961394 6.717347 5.558267 7.805202 8.616316 9.008820 9.375454 2.282558 5.883520 0.000000 2.693495 3.792436 2.871716 2.192454 4.239264 4.562968 3.329820 4.895459 5.605958 2.899302 5.856626 1.104336 5.354333 3.526208 4.509023 5.846196 5.085194 3.892042 6.777997 7.179836 7.913721 8.091862 3.562429 5.973907 1.786756 0.000000 2.500562 4.398471 3.019969 2.178706 4.348239 4.449841 3.183330 4.889951 5.197760 3.222060 5.870475 1.103628 5.534820 3.464035 3.966022 5.659999 5.496356 4.388549 6.109984 7.204338 7.369984 7.853883 3.329618 5.969343 1.790861 1.768594 0.000000 3.825449 2.710734 2.875501 4.248180 2.189432 4.553724 4.895026 3.319067 6.595027 2.826521 7.056598 5.388992 1.104890 4.679945 5.421923 5.827368 6.456427 5.296130 7.597477 8.368196 8.795145 9.142390 5.977438 3.549275 6.333156 5.538955 5.519766 0.000000 4.393852 2.555828 2.974492 4.299280 2.176333 4.461576 4.864335 3.210591 7.432581 3.033445 7.612668 5.471053 1.103613 5.253316 6.308625 5.700476 6.711510 5.490398 8.618176 8.918293 9.752684 9.889235 5.937568 3.384061 6.321781 5.416217 5.917427 1.763587 0.000000 5.208940 3.964922 3.488045 4.651653 2.166140 4.007695 4.821336 2.594192 8.310420 4.031378 8.746967 6.052987 1.103158 6.249788 7.078736 4.977247 8.038559 6.801948 9.330858 10.079862 10.554734 10.897797 5.894750 2.295984 6.809251 6.307998 6.408025 1.789575 1.794124 0.000000 2.572738 4.512582 4.699128 5.011457 5.709534 6.991151 6.199747 6.753630 2.199780 3.858789 3.483484 4.644052 6.064250 2.154136 1.094890 8.339096 3.930584 3.451644 2.760607 4.680401 4.150423 4.943747 6.718993 7.604487 5.552433 4.717639 3.774356 5.359940 6.463347 6.963125 0.000000 6.866640 7.205070 4.863064 4.360631 4.350386 2.173647 3.090512 3.072590 10.318271 6.330575 11.102611 5.508637 5.496443 8.290621 8.888937 1.107631 10.571315 9.222055 11.136325 12.525461 12.521767 13.168117 3.207209 3.172525 5.412533 6.407945 5.922621 6.113560 6.274204 5.326890 8.380099 0.000000 7.200883 6.989679 4.894091 4.624564 4.117931 2.180358 3.420974 2.724989 10.849985 6.351751 11.444972 5.917392 5.092690 8.614016 9.435510 1.104107 10.716573 9.326406 11.828485 12.878173 13.183032 13.671290 3.736449 2.521163 5.876519 6.597755 6.574130 5.957517 5.645848 4.805719 9.102222 1.780533 0.000000 6.959249 7.208078 4.891517 4.112994 4.624742 2.179931 2.713044 3.429321 10.537727 6.364223 11.155504 5.067977 5.931716 8.366072 9.140435 1.104019 10.469789 9.105173 11.484962 12.574326 12.831347 13.337634 2.494286 3.754817 4.732879 5.838244 5.742067 6.704826 6.463949 5.937002 8.791232 1.780812 1.788693 0.000000 4.657013 4.733125 6.554791 7.101991 7.588672 9.339153 8.505025 8.907444 3.473061 5.141266 2.186106 6.523662 7.565316 3.429626 3.932218 10.836609 1.096239 2.157359 4.667037 2.739650 4.923591 4.130179 9.072077 9.736970 7.384593 5.683439 6.333547 7.123296 7.167735 8.633139 5.026795 11.345006 11.363268 11.135233 0.000000 2.761830 2.488764 4.180838 4.790333 5.216389 6.923957 6.161858 6.494420 3.954014 2.841931 3.461772 4.462383 5.355374 2.192813 3.447555 8.416789 2.168645 1.091387 5.388731 4.676377 6.202719 5.905798 6.810408 7.342495 5.396788 3.632820 4.529473 5.121750 4.967225 6.449095 4.339881 8.991190 8.901142 8.728935 2.496922 0.000000 5.000180 6.712171 7.224050 7.504010 8.199112 9.491931 8.672410 9.255563 2.187829 6.272212 3.476134 6.954459 8.399362 4.122393 2.736529 10.796628 4.666163 4.937431 1.096519 3.937400 2.167991 3.451898 9.100375 10.064633 7.752627 6.935249 6.002442 7.568511 8.749407 9.260812 2.534616 10.753978 11.585288 11.229766 5.622135 6.010213 0.000000 6.322702 6.848019 8.536220 9.024826 9.589438 11.320986 10.434844 10.913510 3.475610 7.121440 2.185638 8.320073 9.525223 4.905815 4.665998 12.811948 2.739227 4.128892 3.937501 1.096621 3.450437 2.168444 10.943652 11.744984 9.147087 7.616084 7.862578 8.891740 9.265446 10.559091 5.632669 13.185111 13.421063 13.133923 2.510331 4.837119 5.034019 0.000000 7.055517 8.479616 9.401151 9.723992 10.406050 11.837463 10.970502 11.555743 3.454509 8.269342 3.945523 9.043964 10.475559 5.886725 4.668228 13.188238 5.379501 6.206177 2.164653 3.438131 1.095570 2.190274 11.381868 12.364401 9.814448 8.829694 8.150160 9.613740 10.670636 11.372178 4.858857 13.202612 13.959156 13.590593 6.001490 7.281204 2.499894 4.347714 0.000000 7.569177 8.536296 9.937538 10.351552 10.985745 12.617042 11.714022 12.259205 3.948561 8.608362 3.455037 9.604752 10.948323 6.181813 5.380125 14.062272 4.673391 5.906664 3.440102 2.166283 2.190899 1.095455 12.167454 13.085750 10.398796 9.107894 8.907253 10.165895 10.888492 11.926013 6.021832 14.262753 14.759605 14.419831 4.838434 6.833792 4.348389 2.502744 2.512696 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:16,12,13,22,21,20,19,17,18,7,8,15,6,4,5,11,9,14,3,10,2,1/E:(2,3)(10,11)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:40OO1C3C3C3C3C3C3C3C3C3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;s1s2s3;s9;s4;s5;s1;s9s14;s6;s11;s14s17;s9;s11;s19;s20s21;s7;s8;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344820 0.1120179 0.1076687 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= 14196 NPrTT= 72906 LenC2= 11765 LenP2D= 37018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.45D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.784352289413 -921.755795629687 0.028556659726 -921.966945204581 -0.211149574894 -921.528103148528 0.438842056053 -922.150330751176 -0.622227602648 -922.174781638872 -0.024450887697 -922.182990078296 -0.008208439423 -922.183208806285 -0.000218727990 -922.183230609722 -0.000021803437 -922.183405337114 -0.000174727391 -922.183418438111 -0.000013100997 -922.183413300851 0.000005137259 -922.183419322327 -0.000006021476 -922.183419531766 -0.000000209439 -922.183419535012 -0.000000003246 -922.183419535284 -0.000000000272 -922.183419535304 -0.000000000020 -922.183419535350 -0.000000000046 -922.183419535 18 9.174759269529e+02 -5.351077066364e+03 1.908741017974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 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= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 8.52D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.01D+02 2.89D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 8.72D-01 8.23D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.31D-04 1.00D-03. 82 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 5.38D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.27D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 3.61D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.321 0.905 182.518 -0.255 14.230 159.888 650.570 1.158 377.048 0.991 60.759 316.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4751.200S 2018-04-10T15:42:57.000+02:00 -18.81293 -18.76342 -10.03410 -9.97185 -9.92640 -9.92536 -9.92262 -9.92233 -9.92203 -9.91949 -9.91276 -9.91240 -9.91062 -9.90994 -9.90927 -9.90891 -9.90887 -9.90181 -9.90160 -9.89705 -9.88901 -9.88501 -1.01215 -0.94037 -0.79921 -0.79046 -0.75114 -0.72088 -0.71243 -0.70637 -0.67980 -0.66161 -0.64066 -0.63415 -0.61329 -0.58770 -0.57088 -0.54338 -0.53887 -0.52385 -0.51189 -0.47468 -0.46568 -0.45358 -0.44022 -0.42886 -0.40796 -0.40353 -0.39962 -0.39598 -0.38423 -0.38201 -0.37964 -0.37353 -0.36919 -0.36765 -0.36119 -0.36042 -0.35376 -0.35210 -0.34731 -0.34484 -0.32948 -0.32066 -0.31020 -0.30472 -0.30209 -0.29935 -0.29589 -0.28992 -0.27201 -0.25680 -0.23371 -0.22083 -0.21682 -0.21510 -0.19513 -0.08305 -0.07079 -0.04169 -0.03557 -0.01391 -0.00986 0.04827 0.06508 0.08686 0.09035 0.09717 0.10082 0.10722 0.11175 0.11631 0.12153 0.12778 0.13086 0.13538 0.13874 0.14245 0.14754 0.15485 0.15901 0.16030 0.16401 0.16916 0.17668 0.17746 0.18000 0.18229 0.19875 0.20358 0.21404 0.22146 0.22758 0.23351 0.23700 0.24271 0.24824 0.24945 0.25663 0.25930 0.26230 0.26534 0.26826 0.28200 0.28787 0.28995 0.29314 0.30189 0.30884 0.31085 0.31892 0.32864 0.33923 0.34492 0.35092 0.35371 0.35527 0.35995 0.36557 0.36886 0.37286 0.37600 0.38184 0.38299 0.38597 0.38777 0.39827 0.40247 0.40600 0.40966 0.41147 0.41610 0.41872 0.42725 0.43121 0.43842 0.44363 0.45037 0.45545 0.46155 0.46798 0.47507 0.47831 0.48713 0.49916 0.50513 0.51022 0.53036 0.54119 0.56354 0.57194 0.58602 0.59345 0.59640 0.61158 0.61624 0.63524 0.64188 0.65410 0.65726 0.68080 0.70265 0.71998 0.72196 0.75619 0.76273 0.77605 0.77754 0.80388 0.80616 0.83262 0.85321 0.87788 0.88758 0.89941 0.90444 0.91288 0.92046 0.93978 0.95680 0.95932 0.96655 0.98586 0.99616 1.01195 1.02219 1.03045 1.04450 1.05677 1.06516 1.06868 1.09547 1.10644 1.11927 1.12131 1.13541 1.14228 1.16947 1.17630 1.21058 1.21840 1.23348 1.23891 1.28685 1.29591 1.30414 1.34108 1.35438 1.36644 1.40744 1.43764 1.46956 1.70323 1.79279 22.25512 22.30550 22.45595 22.51642 22.54297 22.56609 22.57996 22.58550 22.60480 22.63398 22.64458 22.65021 22.67330 22.68951 22.69920 22.72086 22.73628 22.75873 22.78420 22.80798 41.53407 41.57179 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 O O 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 H -0.317813 -0.211479 -0.001111 0.386194 0.364591 0.496396 -0.613020 -0.615925 0.392405 0.078579 0.386329 -0.807016 -0.807178 0.428351 -0.599444 -0.813216 -0.410058 -0.335620 -0.412380 -0.407861 -0.241403 -0.243167 0.238307 0.240431 0.221187 0.226761 0.258513 0.233168 0.261679 0.218667 0.263908 0.238511 0.227602 0.226912 0.238538 0.272861 0.239373 0.240224 0.228671 0.228532 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 C C C C C C C C C C C C C C C C C C C C -0.317813 -0.211479 -0.001111 0.386194 0.364591 0.496396 -0.374713 -0.375495 0.392405 0.078579 0.386329 -0.100555 -0.093662 0.428351 -0.335536 -0.120192 -0.171519 -0.062760 -0.173007 -0.167637 -0.012732 -0.014635 0.00000 3.54820024e-01 -7.11962905e-01 -8.28562109e-02 3.88320938e+02 9.04834725e-01 1.82517607e+02 -2.55014019e-01 1.42300138e+01 1.59887954e+02 -8.8163 -0.0006 -0.0004 0.0007 3.6504 6.3938 20.0212 24.8100 35.0710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7279 24.4257 34.7459 36.9166 65.0787 92.7606 112.1580 152.3492 158.2417 175.8494 179.8347 187.1642 219.6863 230.8566 250.0685 276.4674 304.3160 319.3574 332.5257 375.9373 400.7857 428.0049 466.8159 477.8762 509.1650 511.4725 524.4189 528.3705 530.8874 558.7613 570.0602 602.1407 620.7752 642.8635 685.8188 709.4544 747.5458 758.5459 768.8775 775.6619 785.4474 821.2826 868.4642 870.2500 883.1274 898.5114 908.6883 936.7491 943.7717 955.2220 958.6538 971.9690 991.1925 992.5649 1018.2312 1022.8635 1023.2129 1042.6979 1045.5826 1048.4379 1052.2130 1116.3055 1142.6672 1160.0525 1164.9296 1173.2820 1222.9385 1234.3360 1246.7486 1260.3516 1272.0320 1312.4223 1352.7853 1359.5371 1396.4274 1399.6567 1403.4770 1409.9290 1415.4917 1424.2519 1434.8182 1436.9247 1459.8248 1461.6243 1465.5222 1471.4526 1472.9159 1478.8219 1487.3828 1513.0021 1573.1991 1582.3964 1603.4364 1617.0850 1625.1710 1641.7677 2975.5640 2990.9922 2991.7316 3057.4581 3075.9968 3077.9566 3086.8355 3088.5376 3092.6567 3119.3609 3120.5577 3123.3995 3125.9241 3133.1396 3143.1275 3152.6219 3162.3922 3193.6132 4.2784 4.8777 1.3919 2.0667 6.1505 4.9156 5.1834 1.2919 2.4326 1.7752 1.5915 3.6958 2.5849 4.5601 5.4500 2.6894 5.8985 5.2204 2.9475 5.3639 3.2347 4.6718 4.6297 2.5774 3.9233 6.5460 4.1388 3.1760 3.9680 4.4248 4.0915 4.6020 6.0954 3.1416 4.6450 6.1931 2.4733 2.1422 3.7495 2.6829 4.2849 1.4171 1.3185 1.5118 4.7786 1.3047 1.7092 2.7741 3.7940 1.4835 2.9354 1.4127 1.3800 5.4293 1.6559 1.6962 2.1381 1.5547 1.5493 1.6637 1.6779 1.9505 1.8432 1.2411 2.3043 1.0830 2.1118 2.5946 1.5108 1.4872 1.7766 6.6822 1.8209 6.9558 1.2307 1.3741 1.2569 5.7552 1.9285 3.5567 1.9913 3.3633 2.0767 1.1463 1.1007 1.1087 1.0575 1.1716 1.3684 3.7289 7.0097 7.5181 5.8432 5.9141 10.8163 7.0189 1.0387 1.0365 1.0367 1.0947 1.0967 1.0973 1.1000 1.1003 1.1006 1.0910 1.0857 1.0920 1.0891 1.0903 1.0950 1.0924 1.1004 1.0949 0.0010 0.0017 0.0010 0.0017 0.0153 0.0249 0.0384 0.0177 0.0359 0.0323 0.0303 0.0763 0.0735 0.1432 0.2008 0.1211 0.3218 0.3137 0.1920 0.4466 0.3061 0.5042 0.5944 0.3468 0.5993 1.0090 0.6706 0.5224 0.6589 0.8139 0.7834 0.9831 1.3840 0.7650 1.2872 1.8366 0.8143 0.7262 1.3060 0.9510 1.5575 0.5632 0.5859 0.6746 2.1958 0.6206 0.8315 1.4342 1.9911 0.7975 1.5894 0.7863 0.7988 3.1515 1.0115 1.0456 1.3189 0.9959 0.9980 1.0775 1.0945 1.4321 1.4180 0.9841 1.8424 0.8783 1.8608 2.3291 1.3836 1.3919 1.6937 6.7813 1.9633 7.5750 1.4139 1.5860 1.4587 6.7408 2.2766 4.2509 2.4154 4.0915 2.6076 1.4428 1.3929 1.4144 1.3517 1.5097 1.7836 5.0293 10.2216 11.0915 8.8512 9.1118 16.8316 11.1466 5.4187 5.4634 5.4668 6.0292 6.1136 6.1251 6.1753 6.1838 6.2020 6.2549 6.2291 6.2764 6.2698 6.3063 6.3736 6.3968 6.4837 6.5797 0.0853 0.7857 0.2452 0.8847 1.6744 0.4994 0.6019 1.9536 0.7689 2.9259 1.0904 1.1203 0.1209 1.3942 0.3233 0.6453 9.9431 2.0355 0.6486 1.2640 0.0943 0.9388 6.9091 22.2977 3.3805 0.0809 2.1263 2.6105 0.2300 1.9470 0.6517 4.3061 0.7641 1.3730 25.9205 2.2975 19.5592 19.0899 7.2809 6.7268 9.2731 40.1081 18.1387 34.7504 3.1630 0.4127 19.2490 1.0347 0.0447 18.9398 30.1794 10.9054 20.8566 544.1491 2.7811 4.8719 0.9792 5.1842 2.8619 21.1015 29.2320 133.0879 239.8099 3.0452 123.5144 1.0198 281.4719 11.1177 4.4868 14.5122 8.5128 7.8235 9.9300 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