Gaussian 09 GINC-KIMIK2069 CBGUSER 000263532 EM64L-G09RevD.01 26-Feb-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 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17996.inp" -scrdir="/scratch/" chk=000263532.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 000263532 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 39 10 40 11 12 7 9 12 8 10 11 13 21 22 14 23 24 11 12 15 25 16 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.3439 1.0113 1.36 1.0176 1.2036 1.2165 1.5031 1.3591 1.4619 1.5026 1.3503 1.4817 1.4991 1.1141 1.1193 1.5013 1.1122 1.1139 1.5399 1.522 1.3427 1.0913 1.342 1.0901 1.4978 1.4963 1.4997 1.4963 1.0987 1.0981 1.0995 1.1 1.1005 1.098 1.0986 1.0975 1.0982 1.1033 1.0985 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 9 8 8 10 5 5 5 13 13 21 6 6 6 14 14 23 1 1 5 2 2 6 3 3 6 4 4 5 7 7 15 8 8 16 13 13 17 14 14 19 15 15 15 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 16 16 16 36 36 37 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 40 9 12 12 10 11 11 13 21 22 21 22 22 14 23 24 23 24 24 5 11 11 6 12 12 6 9 9 5 10 10 15 25 25 16 26 26 17 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.4745 110.0463 123.7457 116.7698 119.4839 123.1269 116.791 120.0798 112.8126 109.2675 109.5208 111.8187 108.3974 104.6873 110.5173 109.9211 109.5906 111.5503 109.3931 105.7479 125.8896 109.5549 124.5469 120.7186 114.8988 124.3821 125.1457 120.1584 114.6846 126.681 116.9034 116.4125 125.1968 113.8193 120.9531 125.0964 113.7234 121.1795 121.2422 123.9614 114.7962 121.0144 123.8304 115.1529 111.4673 112.9637 111.0877 107.0783 107.0601 106.8625 112.8845 110.6259 111.9313 106.6875 107.5208 106.8599 110.8924 112.84 111.1962 107.1187 107.3846 107.1374 111.7551 110.7913 112.578 107.1061 106.9609 107.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 9 9 9 12 12 12 7 7 12 12 7 7 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 21 21 22 22 6 6 23 23 24 24 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 13 13 13 18 18 18 13 13 13 17 17 17 14 14 14 20 20 20 14 14 14 19 19 19 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 9 9 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 11 6 12 13 21 22 13 21 22 1 11 1 11 4 10 4 10 14 23 24 14 23 24 2 12 2 12 3 9 3 9 15 25 15 25 15 25 16 26 16 26 16 26 3 6 3 6 4 5 4 5 17 18 17 18 19 20 19 20 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 4.5643 -176.4734 -177.9247 1.826 -54.4467 70.5946 -175.2699 125.8343 -109.1244 5.0111 2.018 -176.7947 -178.2702 2.917 1.4143 -177.9237 -178.3173 2.3447 -101.7998 21.7584 137.5691 77.6453 -158.7965 -42.9858 -1.9489 178.3252 178.6236 -1.1024 7.6931 -173.5401 -172.844 5.9229 132.1924 -49.8172 8.5506 -173.4591 -106.3457 71.6446 98.2302 -81.4609 -24.3813 155.9276 -141.021 39.288 -7.2879 173.8782 171.6914 -7.1425 -2.5334 176.8712 177.2069 -3.3885 178.452 -1.4039 0.5958 -179.2601 179.2536 -0.1718 -1.0769 179.4976 118.929 -1.6925 -121.7622 -61.2027 178.1758 58.1061 -9.4807 109.9852 -130.9617 170.655 -69.8791 49.1741 113.8974 -6.2777 -126.6933 -66.6299 173.195 52.7794 -35.3538 84.0051 -155.7579 145.1902 -95.4508 24.7861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 240 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= 12880 NPrTT= 65460 LenC2= 11067 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00238 0.00384 0.00704 0.00757 0.00789 0.00797 0.00815 0.00867 0.01194 0.01380 0.01387 0.01431 0.01512 0.01651 0.01673 0.01909 0.02006 0.02236 0.02584 0.02839 0.02922 0.03912 0.04503 0.05056 0.05332 0.05668 0.06432 0.06581 0.06926 0.06986 0.07064 0.07080 0.07289 0.07325 0.07383 0.07420 0.09800 0.10288 0.13170 0.13747 0.15518 0.15852 0.15971 0.15976 0.15989 0.16000 0.16000 0.16000 0.16001 0.16003 0.16007 0.16021 0.16039 0.16134 0.16173 0.17053 0.20921 0.21641 0.22221 0.22855 0.23093 0.24818 0.24914 0.24937 0.24991 0.25002 0.25005 0.25039 0.25109 0.25497 0.26298 0.27890 0.28821 0.30355 0.31369 0.31640 0.32124 0.32152 0.32236 0.32342 0.32462 0.32555 0.32634 0.32817 0.32968 0.33384 0.33617 0.33641 0.33690 0.33756 0.33830 0.33840 0.33855 0.33885 0.33901 0.33942 0.34059 0.34213 0.34529 0.34750 0.35541 0.36658 0.42147 0.44318 0.46074 0.53395 0.54497 0.55690 0.56975 0.59698 0.64533 0.79158 1.00556 RFO step: Lambda=-4.24708175D-08. 1 2 0.00068679 0.00000026 0.00000015 0.00000003 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 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 2.59350 1.91318 2.60939 1.90572 2.40007 2.43254 2.88057 2.62358 2.74966 2.86888 2.59772 2.78909 2.87703 2.09225 2.09252 2.88412 2.08173 2.09049 2.88471 2.84459 2.59127 2.08071 2.57759 2.07742 2.87212 2.86921 2.87508 2.87065 2.09266 2.08473 2.09339 2.08169 2.09338 2.09179 2.09492 2.08578 2.09460 2.08108 2.09518 2.09376 1.91321 1.85319 2.15474 2.07404 2.05404 2.15258 2.07223 2.05793 1.98709 1.90755 1.86826 1.93695 1.91377 1.84350 1.94325 1.90814 1.88829 1.94256 1.89028 1.88968 2.15695 1.97862 2.14758 2.14297 1.98459 2.15561 2.12769 2.09173 2.06376 2.16182 2.03397 2.08739 2.23257 1.99692 2.05100 2.21981 1.99387 2.06951 2.10347 2.17556 2.00404 2.10145 2.17857 2.00316 1.93996 1.95643 1.92865 1.89042 1.85919 1.88561 1.98305 1.91949 1.93173 1.87889 1.88725 1.85847 1.93628 1.95267 1.93630 1.88856 1.85960 1.88701 1.97462 1.93222 1.92274 1.89463 1.87608 1.85907 0.16524 -2.98497 -3.13312 0.00350 -0.69198 1.48476 -2.80977 2.47945 -1.62699 0.36166 0.03259 -3.09958 -3.13852 0.01250 -0.03177 3.10500 3.13793 -0.00848 -1.75633 0.39722 2.45162 1.35212 -2.77751 -0.72311 -0.02921 3.11784 -3.13792 0.00913 0.02944 -3.11540 3.13971 -0.00514 2.26723 -0.95599 0.10631 -3.11691 -1.92368 1.13629 1.88874 -1.25170 -0.24505 2.89769 -2.32040 0.82234 -0.00060 -3.13901 3.13243 -0.00597 -0.00199 -3.13911 3.13459 -0.00253 3.07756 -0.04663 0.01978 -3.10442 3.12154 -0.01684 -0.02125 3.12356 2.14833 0.02988 -2.07446 -1.00903 -3.12748 1.05136 -0.11908 1.98824 -2.24626 3.03903 -1.13684 0.91184 2.08387 -0.02698 -2.13587 -1.06063 3.11170 1.00282 -0.15865 1.97249 -2.25897 2.98600 -1.16605 0.88568 0.00003 -0.00002 0.00005 -0.00001 0.00003 0.00003 0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 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0.00119 0.00112 0.00115 0.00075 0.00071 0.00061 0.00079 0.00075 0.00065 2.59354 1.91313 2.60946 1.90568 2.40013 2.43261 2.88062 2.62363 2.74958 2.86888 2.59769 2.78903 2.87701 2.09224 2.09251 2.88412 2.08172 2.09049 2.88473 2.84457 2.59129 2.08074 2.57761 2.07742 2.87213 2.86924 2.87510 2.87071 2.09267 2.08472 2.09340 2.08168 2.09339 2.09181 2.09491 2.08577 2.09463 2.08106 2.09520 2.09377 1.91318 1.85327 2.15482 2.07400 2.05400 2.15254 2.07228 2.05791 1.98714 1.90755 1.86821 1.93698 1.91373 1.84351 1.94331 1.90808 1.88825 1.94252 1.89025 1.88978 2.15702 1.97858 2.14755 2.14303 1.98454 2.15560 2.12770 2.09169 2.06379 2.16182 2.03392 2.08744 2.23258 1.99700 2.05091 2.21972 1.99399 2.06947 2.10345 2.17551 2.00410 2.10144 2.17854 2.00319 1.93995 1.95637 1.92861 1.89050 1.85918 1.88567 1.98301 1.91948 1.93169 1.87894 1.88730 1.85846 1.93627 1.95261 1.93625 1.88865 1.85960 1.88704 1.97468 1.93220 1.92269 1.89458 1.87619 1.85902 0.16503 -2.98538 -3.13371 0.00323 -0.69138 1.48544 -2.80912 2.48010 -1.62626 0.36236 0.03237 -3.09956 -3.13879 0.01246 -0.03173 3.10535 3.13802 -0.00808 -1.75702 0.39649 2.45095 1.35151 -2.77817 -0.72371 -0.02885 3.11785 -3.13763 0.00907 0.02980 -3.11505 3.14013 -0.00472 2.26690 -0.95639 0.10592 -3.11737 -1.92406 1.13583 1.88834 -1.25206 -0.24540 2.89738 -2.32082 0.82196 -0.00078 -3.13919 3.13205 -0.00636 -0.00239 -3.13980 3.13451 -0.00290 3.07746 -0.04669 0.01975 -3.10440 3.12144 -0.01689 -0.02139 3.12347 2.14848 0.03000 -2.07435 -1.00892 -3.12740 1.05143 -0.11936 1.98799 -2.24655 3.03878 -1.13705 0.91159 2.08510 -0.02582 -2.13467 -1.05944 3.11282 1.00397 -0.15790 1.97320 -2.25836 2.98679 -1.16529 0.88633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003670 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.936475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 39 10 40 11 12 7 9 12 8 10 11 13 21 22 14 23 24 11 12 15 25 16 26 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.3724 1.0124 1.3808 1.0085 1.2701 1.2872 1.5243 1.3883 1.4551 1.5181 1.3747 1.4759 1.5225 1.1072 1.1073 1.5262 1.1016 1.1062 1.5265 1.5053 1.3712 1.1011 1.364 1.0993 1.5199 1.5183 1.5214 1.5191 1.1074 1.1032 1.1078 1.1016 1.1078 1.1069 1.1086 1.1037 1.1084 1.1013 1.1087 1.108 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 7 9 8 8 10 5 5 5 13 13 21 6 6 6 14 14 23 1 1 5 2 2 6 3 3 6 4 4 5 7 7 15 8 8 16 13 13 17 14 14 19 15 15 15 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 16 16 16 36 36 37 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 39 40 9 12 12 10 11 11 13 21 22 21 22 22 14 23 24 23 24 24 5 11 11 6 12 12 6 9 9 5 10 10 15 25 25 16 26 26 17 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.6188 106.1798 123.4576 118.8337 117.6877 123.3336 118.7299 117.9104 113.8516 109.2948 107.0436 110.979 109.6508 105.625 111.3399 109.3282 108.1908 111.3005 108.3052 108.271 123.5841 113.3668 123.0471 122.7833 113.7087 123.5074 121.9079 119.8474 118.2445 123.8632 116.5379 119.5984 127.9167 114.415 117.5136 127.1856 114.2402 118.5742 120.5199 124.6506 114.8228 120.4044 124.8227 114.7727 111.1517 112.0953 110.5036 108.3132 106.5238 108.0373 113.6205 109.9787 110.6798 107.6523 108.1317 106.4824 110.9408 111.8799 110.9416 108.2064 106.5471 108.1176 113.1376 110.7079 110.165 108.5545 107.4915 106.5168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 40 40 9 9 9 12 12 12 7 7 12 12 7 7 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 21 21 22 22 6 6 23 23 24 24 1 1 5 5 2 2 6 6 7 7 25 25 8 8 26 26 13 13 13 18 18 18 13 13 13 17 17 17 14 14 14 20 20 20 14 14 14 19 19 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 9 9 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 5 11 6 12 13 21 22 13 21 22 1 11 1 11 4 10 4 10 14 23 24 14 23 24 2 12 2 12 3 9 3 9 15 25 15 25 15 25 16 26 16 26 16 26 3 6 3 6 4 5 4 5 17 18 17 18 19 20 19 20 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 9.4674 -171.0259 -179.5145 0.2006 -39.6475 85.0708 -160.9878 142.0621 -93.2197 20.7218 1.8672 -177.5926 -179.8241 0.7161 -1.8204 177.9033 179.7903 -0.486 -100.6304 22.7589 140.4673 77.471 -159.1397 -41.4313 -1.6735 178.6393 -179.7895 0.5234 1.6871 -178.4993 179.892 -0.2943 129.9028 -54.774 6.0912 -178.5857 -110.2185 65.1046 108.217 -71.7172 -14.0403 166.0255 -132.9491 47.1166 -0.0345 -179.8521 179.4753 -0.3423 -0.1142 -179.8577 179.5985 -0.145 176.3313 -2.6719 1.1333 -177.8699 178.851 -0.9648 -1.2173 178.967 123.0901 1.7121 -118.858 -57.8134 -179.1914 60.2385 -6.8227 113.9175 -128.7014 174.1234 -65.1363 52.2447 119.3971 -1.546 -122.3762 -60.7695 178.2875 57.4572 -9.0899 113.0153 -129.4294 171.0851 -66.8096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 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4.3922 -98.8727 -131.8119 -115.7145 7.8806 2.2125 -0.9832 16.5937 -16.3455 -0.2481 7.8806 2.2125 -0.9832 -112.3515 41.3602 30.8311 2.1750 -5.3094 -9.0502 -8.3204 1.4304 8.2700 1.3617 -7133.3272 -1344.4422 -1178.3141 22.0737 -49.9130 -14.6584 -104.1872 -82.2971 -121.8755 -1472.5365 -1420.2007 -392.6815 -31.9852 -15.0272 -20.9504 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586054 0.000000 2.707580 4.813410 0.000000 4.841883 2.638042 5.449159 0.000000 2.432899 3.757935 3.692297 2.421058 0.000000 3.771331 2.419075 2.402700 3.652603 2.985211 0.000000 2.990920 4.981206 4.989107 2.919895 1.524335 4.507582 0.000000 5.000080 2.958728 2.888291 4.923992 4.502451 1.518147 6.025469 0.000000 1.372423 4.217653 2.423462 3.635904 1.388338 2.577023 2.566044 3.966547 0.000000 4.209270 1.380828 3.611833 2.377893 2.558657 1.374654 3.949183 2.547161 2.844769 0.000000 2.423979 3.740442 1.270062 4.179307 2.563049 1.475922 3.984620 2.576278 1.526525 2.442830 0.000000 3.726424 2.417458 4.165775 1.287246 1.455056 2.537758 2.565175 3.950716 2.433508 1.505291 2.896946 0.000000 2.857501 6.172705 5.290385 4.255739 2.553105 5.356855 1.522458 6.829166 3.039418 5.043192 4.530636 3.799804 0.000000 5.520089 3.787798 3.325942 5.706716 5.231142 2.514042 6.719936 1.526209 4.619970 3.456169 3.262304 4.759848 7.292185 0.000000 3.415717 7.446270 6.083868 5.487265 3.733387 6.492060 2.600764 7.942332 4.006285 6.280636 5.504421 5.051072 1.371240 8.436929 0.000000 6.671878 4.071347 4.651807 6.176210 6.114031 3.545272 7.552570 2.589637 5.702018 4.131298 4.473505 5.438424 8.142016 1.364000 9.362911 0.000000 4.235938 8.620242 6.842507 6.752992 4.963407 7.526683 3.971596 8.907870 5.039406 7.431231 6.439359 6.283834 2.511379 9.202283 1.519858 10.091334 0.000000 4.072825 8.027650 6.714757 6.000572 4.374331 7.129849 3.170964 8.580254 4.678129 6.893376 6.155901 5.642090 2.559904 9.284233 1.518322 10.293187 2.559848 0.000000 7.450067 5.439556 5.487031 7.326014 7.129180 4.814165 8.493819 3.966410 6.642125 5.428260 5.487286 6.592816 8.873099 2.505151 10.062861 1.521428 10.600484 11.128021 0.000000 7.566307 3.677885 5.717405 6.054433 6.562721 4.063715 7.959389 3.154117 6.425913 4.242342 5.301232 5.586457 8.751323 2.556273 10.040309 1.519083 10.894067 10.902017 2.561095 0.000000 3.331390 5.419152 5.370915 3.362053 2.159802 4.965741 1.107169 6.459276 3.045943 4.427580 4.424537 3.095857 2.179608 7.337684 2.764204 8.248741 4.273280 2.753712 9.288837 8.607301 0.000000 4.016590 4.874479 5.791849 2.449371 2.130536 4.921719 1.107312 6.415731 3.408185 4.088344 4.681346 2.593622 2.162838 7.067308 3.245192 7.736727 4.511982 3.826466 8.674669 7.973939 1.764192 0.000000 5.857121 2.562991 3.920106 4.921811 5.002879 2.150666 6.489465 1.101606 4.711689 2.675369 3.462588 4.170137 7.460238 2.182734 8.617358 2.763522 9.674158 9.186187 4.268083 2.763582 6.864088 6.748096 0.000000 5.024270 3.876233 2.616675 5.677801 4.950992 2.139420 6.450783 1.106241 4.192772 3.338261 2.712930 4.620736 7.201065 2.147937 8.190466 3.334463 9.145309 8.716515 4.571343 4.016820 6.762544 6.983408 1.789251 0.000000 3.095433 6.156220 5.266834 4.422032 2.839906 5.328273 2.217210 6.732269 3.210580 5.057940 4.544898 3.940130 1.101066 6.969286 2.118396 7.714399 2.672617 3.532190 8.292565 8.383461 3.127611 2.595129 7.409679 7.193717 0.000000 5.160255 4.637051 2.869918 6.228250 5.340583 2.918211 6.781239 2.217092 4.501495 4.040008 3.154409 5.160856 7.143436 1.099321 8.195682 2.122119 8.823285 9.095106 2.682411 3.535125 7.424804 7.248531 3.115841 2.465887 6.768831 0.000000 4.281379 9.193826 6.846922 7.495794 5.492299 7.857809 4.654405 9.171947 5.319756 7.931430 6.633048 6.893213 3.261379 9.468152 2.179658 10.443793 1.107387 2.826115 10.927577 11.347561 4.836781 5.352920 10.003405 9.284942 3.477560 8.992675 0.000000 4.272190 8.435744 6.678607 6.703236 4.962139 7.338048 4.155594 8.664598 4.992326 7.270845 6.291768 6.207005 2.636196 8.785592 2.188233 9.586437 1.103189 3.518115 9.968090 10.430941 4.709251 4.609009 9.461153 8.974657 2.322575 8.369504 1.791941 0.000000 5.283273 9.386939 7.913456 7.329118 5.770992 8.471542 4.596911 9.887381 6.009552 8.262893 7.450479 7.018829 3.230659 10.200070 2.171770 11.045031 1.107773 2.834529 11.553176 11.784816 4.811108 4.957742 10.608375 10.161933 3.423615 9.860259 1.775181 1.789131 0.000000 3.955679 7.389883 6.415845 5.388316 3.916926 6.618810 2.781742 8.066389 4.335317 6.312377 5.764808 5.071015 2.744858 8.918669 2.204336 9.941732 3.527002 1.101583 10.900227 10.450420 2.032564 3.452821 8.583449 8.188117 3.834523 8.831665 3.820014 4.373604 3.870413 0.000000 5.139684 8.764252 7.784534 6.543786 5.204705 8.067252 3.840375 9.544694 5.669067 7.711014 7.170091 6.368933 3.236054 10.244465 2.163748 11.199620 2.864374 1.107771 12.025813 11.745582 3.409925 4.247556 10.103630 9.732331 4.127671 10.089959 3.243353 3.864739 2.693792 1.783460 0.000000 4.183421 8.694224 6.792389 6.860622 5.013652 7.543966 4.019034 8.924109 5.039800 7.486419 6.426447 6.359895 3.322023 9.621843 2.172012 10.712204 2.777519 1.106928 11.515476 11.424321 3.578595 4.806477 9.599115 8.934464 4.206521 9.336091 2.589467 3.800429 3.116475 1.788217 1.774333 0.000000 7.714686 5.551734 6.062783 7.233419 7.210099 5.222594 8.473321 4.619287 6.878952 5.614009 5.907517 6.630937 8.803539 3.233129 10.030409 2.179291 10.511716 11.179462 1.108583 2.846656 9.348010 8.538353 4.873868 5.371347 8.132268 3.441560 10.924347 9.809539 11.406607 11.000687 12.013638 11.640963 0.000000 7.076907 5.977363 5.088566 7.661203 7.111960 4.917090 8.452986 4.151761 6.449442 5.717566 5.298679 6.796374 8.673684 2.627650 9.779154 2.187374 10.205913 10.872219 1.103747 3.518082 9.254939 8.746643 4.695629 4.583441 8.065366 2.330319 10.443529 9.551607 11.191970 10.721196 11.801792 11.172855 1.792155 0.000000 8.456105 6.163803 6.339987 8.235977 8.141065 5.667189 9.534201 4.623374 7.643007 6.291680 6.411331 7.539638 9.957364 3.249774 11.146304 2.179174 11.696012 12.183808 1.108414 2.821604 10.297374 9.706603 4.770298 5.122470 9.394721 3.480233 12.003855 11.068237 12.655480 11.925952 13.092749 12.556421 1.776922 1.791012 0.000000 7.230635 2.787861 5.506946 5.322065 6.019644 3.548725 7.408366 2.757986 6.001839 3.541880 4.936068 4.923688 8.352000 2.738015 9.639555 2.198884 10.616630 10.386891 3.521718 1.101259 7.962051 7.399462 2.077349 3.668125 8.105851 3.826030 11.092023 10.249800 11.484635 9.847345 11.213114 10.938006 3.814873 4.367196 3.869280 0.000000 8.507264 4.574878 6.472155 7.058376 7.588284 4.950594 9.008323 3.828329 7.394675 5.210220 6.179448 6.604606 9.819654 3.236309 11.094038 2.174393 11.951758 11.923899 2.889830 1.108720 9.614838 9.039666 3.325765 4.503240 9.467732 4.150818 12.372343 11.493280 12.858712 11.446093 12.785526 12.416252 3.304747 3.875540 2.709034 1.794181 0.000000 7.954656 3.914984 6.370669 6.051472 6.777903 4.634842 8.070591 4.000159 6.794886 4.577849 5.843564 5.747754 8.819974 3.316150 10.149318 2.166937 10.950993 11.094600 2.759699 1.107969 8.801445 7.955747 3.659679 4.958153 8.363897 4.196209 11.487044 10.421150 11.785744 10.690909 11.874536 11.690675 2.593965 3.794436 3.063297 1.781528 1.776326 0.000000 1.012411 6.059486 3.706755 4.869162 2.494643 4.524354 2.493819 5.854025 1.959992 4.721524 3.299290 3.931214 2.002963 6.356741 2.407701 7.434102 3.270545 3.161417 8.178774 8.267954 2.834697 3.538505 6.655595 5.962068 2.393514 6.028369 3.399015 3.408220 4.293784 3.197914 4.201126 3.348800 8.340114 7.825539 9.219306 7.913367 9.254583 8.561453 0.000000 5.885185 1.008463 5.531762 2.010764 3.756303 3.209653 4.734589 3.943053 4.521990 1.923471 4.361720 2.303828 6.007240 4.726330 7.284853 4.935116 8.499897 7.829243 6.224079 4.445497 5.151603 4.424223 3.561085 4.837800 6.030692 5.535029 9.165292 8.347894 9.172751 7.172627 8.463364 8.593124 6.202589 6.783877 6.968367 3.575419 5.344573 4.492293 6.206213 0.000000 0.6365892 0.1537260 0.1394654 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= 227 227 227 227 227 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 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= 12880 NPrTT= 65460 LenC2= 10879 LenP2D= 34232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.861293475154 -921.023506871156 -0.162213396002 -921.187094276923 -0.163587405767 -918.723103003044 2.463991273879 -920.997426163475 -2.274323160431 -921.191857160128 -0.194430996654 -921.297659363351 -0.105802203222 -921.344234653926 -0.046575290576 -921.348152172190 -0.003917518264 -921.349413688807 -0.001261516617 -921.349472595168 -0.000058906361 -921.349484674186 -0.000012079018 -921.349501779648 -0.000017105463 -921.349502602867 -0.000000823219 -921.349500357345 0.000002245522 -921.349503980028 -0.000003622683 -921.349504388172 -0.000000408143 -921.349504401523 -0.000000013351 -921.349504401969 -0.000000000447 -921.349504402044 -0.000000000075 -921.349504402084 -0.000000000040 -921.349504402 21 9.179709982237e+02 -5.226127165552e+03 1.848869747055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50171986e+00 7.58267963e-01 -3.94959566e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032318291 -0.014198451 -0.009201294 0.006449393 0.027875594 0.009707909 0.022880296 -0.084817281 -0.010482907 -0.020997186 0.082743220 0.021188777 -0.003866362 0.025988302 0.007020704 0.004907223 -0.025404472 -0.001993975 -0.007268126 0.009515496 0.013348999 0.009020868 -0.000623135 0.022026625 0.022620755 -0.008229890 0.002215202 -0.017786561 0.006191070 -0.000874457 -0.024090269 0.094911717 0.012033150 0.031890008 -0.085554084 -0.020086182 0.013732626 0.004259436 0.005307779 -0.005624581 -0.013490809 0.004986934 -0.011630416 -0.008415380 -0.009277741 0.006717817 0.003727774 -0.012435655 -0.000977116 0.001435539 -0.010166537 -0.003879265 -0.001315807 0.011009220 0.001108080 -0.005362939 -0.007150177 -0.004904897 0.010391047 0.010636424 0.001714672 0.002253913 -0.003519877 0.004883228 -0.006817968 0.000173925 -0.003453464 -0.001954025 -0.004435256 -0.002735373 0.002814217 -0.003728214 0.000424944 0.000683864 -0.006211253 0.000711841 -0.003505477 -0.005872110 -0.002497145 -0.005655069 -0.000633714 0.003772035 0.001860603 -0.001290106 -0.005619477 0.001264054 -0.000175847 -0.001217501 -0.000707823 0.001823891 -0.004401808 0.002090563 -0.000304627 -0.002470583 -0.004829940 -0.002534586 -0.001094537 0.005500243 -0.004089325 -0.001749136 -0.004718059 -0.000405730 0.006038048 0.002560858 -0.000552622 0.001982113 -0.000154925 0.000722849 0.006290517 0.000562304 0.003023124 0.002297090 0.002253113 -0.005772244 0.009496584 -0.000551439 -0.000957627 0.001643955 -0.012575954 -0.003073450 0.094911717 0.018696225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.375068738017 -921.375080724266 -0.000011986250 -921.375239960958 -0.000159236692 -921.375236488335 0.000003472623 -921.375239895069 -0.000003406733 -921.375240775905 -0.000000880836 -921.375242403372 -0.000001627467 -921.375242427457 -0.000000024085 -921.375242428937 -0.000000001481 -921.375242429047 -0.000000000110 -921.375242429044 0.000000000004 -921.375242429043 0.000000000001 -921.375242429 12 9.168541728851e+02 -5.167366877475e+03 1.820132399807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816453 -18.810152 -18.780980 -18.765891 -10.008832 -10.002866 -10.001607 -9.989191 -9.943848 -9.939603 -9.929470 -9.927273 -9.924386 -9.912228 -9.909403 -9.900541 -9.898513 -9.884038 -9.879811 -9.877560 -1.005258 -1.002848 -0.957565 -0.954514 -0.786068 -0.766412 -0.740025 -0.719668 -0.688532 -0.656113 -0.647271 -0.637262 -0.613137 -0.604697 -0.578142 -0.566738 -0.542860 -0.513615 -0.490923 -0.485582 -0.463226 -0.450976 -0.439443 -0.419039 -0.412148 -0.409393 -0.402447 -0.391639 -0.386939 -0.383482 -0.379606 -0.376735 -0.369438 -0.365841 -0.364979 -0.360890 -0.349164 -0.344081 -0.338218 -0.332865 -0.329958 -0.326172 -0.321254 -0.320448 -0.317182 -0.313858 -0.301612 -0.282518 -0.245753 -0.240745 -0.233834 -0.217515 -0.209688 -0.192890 -0.150000 -0.048424 -0.035744 -0.029430 0.002121 0.036917 0.049295 0.074830 0.084817 0.088427 0.095381 0.101895 0.108075 0.112107 0.113824 0.117923 0.124298 0.134000 0.135146 0.142284 0.146423 0.148488 0.150644 0.157931 0.160384 0.167030 0.170391 0.177328 0.182488 0.190125 0.193445 0.197057 0.201447 0.203861 0.209623 0.216483 0.223489 0.230013 0.235197 0.237293 0.247639 0.250680 0.253416 0.258892 0.269352 0.280703 0.282645 0.295013 0.299965 0.305198 0.310856 0.318321 0.325142 0.327828 0.336246 0.341420 0.343209 0.348018 0.354732 0.356731 0.361879 0.372211 0.377357 0.385065 0.399111 0.404870 0.413003 0.425557 0.427946 0.432979 0.442522 0.455140 0.461475 0.466701 0.475257 0.480319 0.485035 0.493301 0.505387 0.506701 0.518934 0.533052 0.541551 0.561444 0.566804 0.575158 0.577693 0.590106 0.607805 0.640848 0.654305 0.673572 0.695843 0.699605 0.721150 0.732492 0.737797 0.767138 0.777914 0.794803 0.819789 0.833552 0.840450 0.848864 0.859594 0.871555 0.894263 0.911685 0.918097 0.938439 0.953147 0.960126 0.979004 0.981367 0.990773 1.000285 1.017048 1.031406 1.055336 1.060756 1.077390 1.087219 1.092869 1.097048 1.106250 1.111618 1.116022 1.132601 1.142777 1.151804 1.160144 1.192318 1.205089 1.219318 1.231727 1.246427 1.302872 1.319665 1.334019 1.351703 1.382715 1.406227 1.612354 1.716133 1.721352 1.808551 22.280319 22.417378 22.435136 22.527110 22.565930 22.588764 22.604016 22.616188 22.626516 22.643381 22.660076 22.666714 22.699641 22.712160 22.749173 22.770955 41.487485 41.526208 41.529025 41.566777 29.115317 29.116211 29.117570 29.116682 15.953933 15.954441 15.954518 15.953581 15.957540 15.953053 15.953178 15.956181 15.955146 15.955950 15.956179 15.958022 15.956319 15.956051 15.956459 15.956128 2.510963 2.509572 2.732369 2.667536 1.652508 1.487442 1.569400 1.505926 1.477908 1.738154 1.358902 1.787008 1.353064 1.542932 1.694644 1.675002 1.724943 1.477982 1.838808 1.388049 1.540824 1.406334 1.106272 1.219421 1.138780 1.270080 1.204813 1.445157 1.756892 1.152481 1.526492 1.632951 1.210116 1.771210 1.526637 1.011463 1.131952 1.570590 1.631373 1.965151 1.036424 1.453866 1.931247 1.820414 1.380642 1.351323 1.456057 1.344647 2.023481 1.963907 1.656279 2.172546 1.894415 1.277279 2.125811 1.509575 1.704693 2.151146 1.467721 1.594617 1.716100 1.608681 1.273471 1.573110 1.198484 1.174216 1.297078 1.193529 1.119205 1.237101 1.100218 1.162633 1.348301 1.150121 1.521777 1.471359 1.142022 1.346001 1.092345 1.357638 1.523600 1.763741 1.054965 1.102631 1.448728 1.448126 1.516553 1.718071 1.320639 1.193611 1.653146 1.546719 1.285839 1.481497 1.453005 1.662619 1.366495 2.018097 1.467002 1.513063 1.458851 1.538132 1.846394 1.543139 1.575762 1.410886 1.445953 1.590411 2.000223 1.562347 1.419606 2.021420 1.751128 1.800429 2.001020 1.911290 2.453499 1.952992 1.778802 2.446305 1.682925 1.967976 1.868658 1.937001 1.789663 1.947435 2.171646 2.314272 2.308204 2.097838 2.853676 2.073886 2.478291 1.987133 2.143153 1.862031 2.682133 2.613664 2.944453 2.110504 2.607378 2.164315 2.542545 2.266943 2.372210 2.090249 2.302590 2.503058 2.162951 2.446316 2.687699 2.316084 2.450466 2.582812 2.698752 2.449828 2.673853 2.833308 2.640489 2.750982 2.790915 2.897861 3.070821 2.964331 2.980389 2.767600 2.770218 2.981274 2.586610 2.871016 2.775594 2.795376 2.698717 2.694337 2.752045 2.759318 2.678056 2.705918 2.816454 2.759423 2.877897 2.781829 2.723282 2.742160 2.807000 2.948057 2.820716 2.848456 2.830894 2.837324 2.615302 2.765811 2.629662 2.844618 2.823819 2.796219 5.053015 5.165749 5.209190 5.186023 57.416396 57.408328 57.406779 57.407018 57.417020 57.389656 57.390162 57.386840 57.397591 57.396287 57.399128 57.398550 57.397262 57.387773 57.390273 57.396053 105.848207 105.843062 105.842594 105.840258 9.168541728851D+02 PT7237.100S 2018-02-26T11:37:47.000+01:00 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.331913 -0.422847 -0.104882 -0.196557 0.351356 0.278231 -0.635539 -0.614335 -0.028493 -0.005254 -0.085494 -0.131966 -0.361527 -0.326726 0.378543 0.424221 -0.798665 -0.796497 -0.823301 -0.864228 0.229684 0.278858 0.244590 0.240422 0.270988 0.256973 0.226094 0.238172 0.225479 0.227348 0.240104 0.228378 0.222672 0.231990 0.221124 0.292532 0.229707 0.220544 0.381144 0.389068 0.00000 -10.00287 -10.00161 -9.98919 -9.94385 -9.93960 -9.92947 -9.92727 -9.92439 -9.91223 -9.90940 -9.90054 -9.89851 -9.88404 -9.87981 -9.87756 -1.00526 -1.00285 -0.95756 -0.95451 -0.78607 -0.76641 -0.74003 -0.71967 -0.68853 -0.65611 -0.64727 -0.63726 -0.61314 -0.60470 -0.57814 -0.56674 -0.54286 -0.51361 -0.49092 -0.48558 -0.46323 -0.45098 -0.43944 -0.41904 -0.41215 -0.40939 -0.40245 -0.39164 -0.38694 -0.38348 -0.37961 -0.37673 -0.36944 -0.36584 -0.36498 -0.36089 -0.34916 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0.87156 0.89426 0.91169 0.91810 0.93844 0.95315 0.96013 0.97900 0.98137 0.99077 1.00029 1.01705 1.03141 1.05534 1.06076 1.07739 1.08722 1.09287 1.09705 1.10625 1.11162 1.11602 1.13260 1.14278 1.15180 1.16014 1.19232 1.20509 1.21932 1.23173 1.24643 1.30287 1.31966 1.33402 1.35170 1.38272 1.40623 1.61235 1.71613 1.72135 1.80855 22.28032 22.41738 22.43514 22.52711 22.56593 22.58876 22.60402 22.61619 22.62652 22.64338 22.66008 22.66671 22.69964 22.71216 22.74917 22.77096 41.48748 41.52621 41.52902 41.56678 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81645 -18.81015 -18.78098 -18.76589 -10.00883 -10.00287 -10.00161 -9.98919 -9.94385 -9.93960 -9.92947 -9.92727 -9.92439 -9.91223 -9.90940 -9.90054 -9.89851 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0.71984 0.72565 0.85160 0.94869 0.89824 0.09873 0.22408 0.13879 1.17450 0.81366 0.77158 0.44359 0.86734 0.86742 0.76830 0.09979 0.06972 0.16066 1.17444 0.81373 0.76987 0.38713 0.85123 0.88175 0.79847 0.14565 0.00531 0.17576 1.17455 0.81371 0.78418 0.39119 0.90167 0.85271 0.73812 0.15757 0.08923 0.17928 1.17453 0.81369 0.78153 0.40947 0.92285 0.84355 0.73398 0.17050 0.09214 0.18545 1.17441 0.81399 0.74067 0.56591 0.89600 0.80371 0.89813 0.08706 0.22447 0.21719 1.17444 0.81405 0.74884 0.51691 0.84481 0.87382 0.86375 0.15968 0.16823 0.13498 1.17451 0.81402 0.75837 0.39622 0.87320 0.77098 0.88500 -0.02951 0.15736 -0.17851 1.17449 0.81409 0.75716 0.37868 0.83530 0.84284 0.85891 0.07913 -0.02862 -0.09700 1.17421 0.81432 0.72500 0.72954 0.92402 0.92290 0.87927 0.23153 0.22309 0.15244 1.17420 0.81431 0.72334 0.73006 0.91146 0.92296 0.89713 0.21947 0.21501 0.17187 1.17423 0.81431 0.72565 0.72551 0.91546 0.92357 0.87989 0.22543 0.24674 0.15766 1.17421 0.81430 0.72284 0.73745 0.91809 0.89061 0.91875 0.22583 0.18610 0.21602 0.50931 0.25284 0.50234 0.22293 0.51163 0.25589 0.50711 0.25287 0.51332 0.21098 0.51484 0.23681 0.50695 0.26538 0.51052 0.25341 0.50582 0.26610 0.51235 0.25485 0.50507 0.25913 0.50675 0.26341 0.50800 0.27613 0.51145 0.25761 0.50762 0.27726 0.51130 0.23385 0.50727 0.27486 0.50801 0.27757 0.45972 0.17455 0.45802 0.15671 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.325604 -0.402082 -0.153128 -0.254128 0.341674 0.307822 -0.563749 -0.593991 -0.036558 -0.003332 -0.082203 -0.127691 -0.421533 -0.299518 0.378358 0.385019 -0.776335 -0.779811 -0.788470 -0.804207 0.237853 0.274738 0.232477 0.240017 0.275707 0.248347 0.227674 0.236070 0.228079 0.232806 0.235802 0.229835 0.215872 0.230941 0.215119 0.254850 0.217864 0.214418 0.365729 0.385265 0.00000 -1.70566792e+00 6.94463503e-01 -3.42706612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3354 1.7651 -0.8711 4.7613 -91.6756 -134.2968 -115.9122 6.8983 2.8466 -3.3043 22.2859 -20.3352 -1.9507 6.8983 2.8466 -3.3043 -126.0850 25.9155 49.3021 3.1097 -8.4978 -12.4790 -10.4888 -2.0590 20.4431 -1.7704 -7671.7154 -1311.0211 -1053.1992 7.2904 -34.0768 -69.1205 -200.6195 -71.2012 -180.2763 -1636.6268 -1541.2138 -371.7191 -52.2552 -14.4872 -38.9912 0 -921.3752424 4.331E-9 1.763E-5 16.5690366,-15.118741,-1.4502956,5.1287475,2.1163869,-2.4566325 C01 [X(C16H20O4)] -1.7056679 0.6944635 -0.3427066 @ -0.000023784 -0.000026457 -0.000011711 0.000005794 0.000050942 0.000016453 -0.000002009 -0.000031886 -0.000004767 0.000002366 0.000032768 0.000016405 0.000017886 0.000031235 0.000020457 -0.000011952 0.000007019 -0.000019841 -0.000032100 0.000001842 0.000005352 0.000029802 0.000006935 0.000027963 0.000027597 0.000015030 -0.000016234 -0.000028397 -0.000068817 0.000002598 0.000003506 0.000044682 0.000020952 -0.000009951 -0.000061113 -0.000018858 0.000005858 0.000023867 0.000026638 -0.000022307 -0.000020895 0.000019959 -0.000000753 -0.000009565 -0.000012067 0.000000998 -0.000004664 -0.000032669 0.000003339 -0.000003862 -0.000029333 0.000001113 0.000007996 0.000032451 -0.000002964 -0.000014442 -0.000021174 -0.000020224 0.000032134 0.000017567 0.000001711 0.000003032 -0.000002043 0.000010834 -0.000001566 -0.000012207 -0.000004601 0.000009839 -0.000013169 -0.000013440 0.000000265 -0.000008930 -0.000008714 -0.000000600 -0.000015462 0.000008732 -0.000001010 -0.000011902 -0.000004565 -0.000001913 0.000008499 0.000005795 0.000002600 0.000009794 -0.000003166 -0.000000181 0.000008305 0.000007062 0.000001318 -0.000005107 -0.000000982 0.000004358 -0.000004836 -0.000003679 -0.000002061 -0.000005562 0.000005052 0.000003171 0.000009569 -0.000008550 -0.000001173 0.000007992 0.000006113 -0.000005426 0.000003936 0.000008325 -0.000008500 0.000002876 0.000004789 -0.000001256 0.000004280 0.000005397 -0.000005975 -0.000008931 0.000020637 -0.000007596 0.000008150 0.000019433 -0.000000073 -0.000015395 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000263532 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29169.inp" -scrdir="/scratch/" chk=000263532-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 000263532 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000166 0.000043 0.073277 0.027172 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.0050845707 240 560 240 74 74 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586054 0.000000 2.707579 4.813410 0.000000 4.841882 2.638042 5.449159 0.000000 2.432899 3.757935 3.692297 2.421058 0.000000 3.771331 2.419075 2.402700 3.652603 2.985211 0.000000 2.990920 4.981206 4.989106 2.919895 1.524334 4.507582 0.000000 5.000080 2.958727 2.888291 4.923992 4.502451 1.518147 6.025469 0.000000 1.372423 4.217653 2.423462 3.635904 1.388338 2.577023 2.566044 3.966547 0.000000 4.209269 1.380828 3.611832 2.377894 2.558657 1.374654 3.949183 2.547161 2.844769 0.000000 2.423979 3.740442 1.270062 4.179307 2.563050 1.475921 3.984621 2.576278 1.526525 2.442830 0.000000 3.726424 2.417458 4.165775 1.287246 1.455056 2.537758 2.565175 3.950716 2.433508 1.505291 2.896946 0.000000 2.857500 6.172704 5.290384 4.255739 2.553105 5.356855 1.522458 6.829165 3.039417 5.043192 4.530635 3.799804 0.000000 5.520089 3.787797 3.325942 5.706716 5.231142 2.514042 6.719936 1.526209 4.619970 3.456169 3.262304 4.759847 7.292184 0.000000 3.415717 7.446270 6.083867 5.487265 3.733387 6.492060 2.600764 7.942333 4.006284 6.280636 5.504421 5.051072 1.371240 8.436929 0.000000 6.671878 4.071348 4.651808 6.176211 6.114032 3.545272 7.552571 2.589638 5.702019 4.131298 4.473506 5.438425 8.142016 1.364000 9.362912 0.000000 4.235938 8.620242 6.842506 6.752991 4.963407 7.526683 3.971596 8.907870 5.039405 7.431230 6.439359 6.283834 2.511378 9.202282 1.519858 10.091334 0.000000 4.072825 8.027650 6.714757 6.000572 4.374331 7.129849 3.170963 8.580254 4.678129 6.893375 6.155902 5.642090 2.559904 9.284232 1.518322 10.293188 2.559847 0.000000 7.450067 5.439555 5.487031 7.326014 7.129180 4.814164 8.493819 3.966410 6.642124 5.428260 5.487285 6.592816 8.873099 2.505150 10.062860 1.521427 10.600484 11.128020 0.000000 7.566308 3.677885 5.717405 6.054434 6.562721 4.063715 7.959390 3.154117 6.425914 4.242343 5.301232 5.586458 8.751322 2.556273 10.040309 1.519084 10.894067 10.902017 2.561095 0.000000 3.331390 5.419152 5.370915 3.362053 2.159801 4.965741 1.107169 6.459276 3.045943 4.427580 4.424538 3.095857 2.179609 7.337684 2.764205 8.248742 4.273280 2.753712 9.288837 8.607301 0.000000 4.016591 4.874480 5.791850 2.449371 2.130537 4.921719 1.107312 6.415732 3.408185 4.088345 4.681347 2.593623 2.162838 7.067309 3.245192 7.736728 4.511981 3.826466 8.674669 7.973940 1.764192 0.000000 5.857121 2.562991 3.920106 4.921811 5.002879 2.150666 6.489466 1.101605 4.711689 2.675369 3.462587 4.170137 7.460238 2.182735 8.617358 2.763522 9.674158 9.186187 4.268083 2.763583 6.864088 6.748096 0.000000 5.024270 3.876232 2.616675 5.677801 4.950992 2.139420 6.450783 1.106241 4.192773 3.338261 2.712930 4.620735 7.201065 2.147937 8.190467 3.334464 9.145308 8.716515 4.571343 4.016820 6.762544 6.983408 1.789251 0.000000 3.095433 6.156220 5.266834 4.422032 2.839906 5.328273 2.217210 6.732269 3.210579 5.057939 4.544897 3.940129 1.101065 6.969286 2.118396 7.714400 2.672616 3.532189 8.292565 8.383461 3.127611 2.595129 7.409679 7.193717 0.000000 5.160255 4.637049 2.869918 6.228249 5.340583 2.918210 6.781238 2.217092 4.501495 4.040007 3.154409 5.160855 7.143435 1.099320 8.195682 2.122118 8.823284 9.095105 2.682411 3.535125 7.424804 7.248530 3.115840 2.465887 6.768831 0.000000 4.281379 9.193826 6.846922 7.495794 5.492299 7.857809 4.654405 9.171947 5.319755 7.931430 6.633048 6.893213 3.261379 9.468151 2.179657 10.443793 1.107388 2.826115 10.927577 11.347561 4.836781 5.352921 10.003405 9.284942 3.477560 8.992675 0.000000 4.272190 8.435744 6.678606 6.703236 4.962139 7.338048 4.155593 8.664598 4.992326 7.270844 6.291768 6.207004 2.636196 8.785592 2.188232 9.586438 1.103189 3.518114 9.968090 10.430942 4.709251 4.609008 9.461153 8.974658 2.322575 8.369504 1.791941 0.000000 5.283273 9.386939 7.913455 7.329117 5.770991 8.471541 4.596911 9.887381 6.009551 8.262893 7.450478 7.018829 3.230659 10.200069 2.171770 11.045031 1.107773 2.834529 11.553175 11.784816 4.811108 4.957742 10.608374 10.161932 3.423615 9.860258 1.775181 1.789130 0.000000 3.955679 7.389883 6.415844 5.388315 3.916926 6.618809 2.781741 8.066389 4.335316 6.312377 5.764807 5.071015 2.744858 8.918668 2.204336 9.941732 3.527002 1.101583 10.900226 10.450420 2.032564 3.452821 8.583449 8.188116 3.834523 8.831664 3.820014 4.373603 3.870412 0.000000 5.139685 8.764252 7.784534 6.543786 5.204705 8.067253 3.840375 9.544695 5.669067 7.711014 7.170092 6.368933 3.236054 10.244465 2.163748 11.199621 2.864375 1.107772 12.025813 11.745583 3.409925 4.247556 10.103630 9.732332 4.127671 10.089959 3.243353 3.864739 2.693792 1.783461 0.000000 4.183421 8.694224 6.792388 6.860622 5.013651 7.543966 4.019033 8.924110 5.039800 7.486418 6.426447 6.359895 3.322023 9.621843 2.172012 10.712205 2.777519 1.106929 11.515476 11.424321 3.578595 4.806477 9.599114 8.934464 4.206521 9.336090 2.589467 3.800429 3.116475 1.788217 1.774334 0.000000 7.714686 5.551734 6.062783 7.233419 7.210099 5.222594 8.473322 4.619287 6.878952 5.614009 5.907517 6.630938 8.803539 3.233129 10.030410 2.179291 10.511716 11.179462 1.108583 2.846656 9.348011 8.538354 4.873869 5.371347 8.132268 3.441560 10.924347 9.809540 11.406607 11.000686 12.013639 11.640964 0.000000 7.076907 5.977362 5.088566 7.661203 7.111960 4.917090 8.452986 4.151761 6.449442 5.717565 5.298678 6.796373 8.673684 2.627650 9.779154 2.187373 10.205912 10.872219 1.103747 3.518082 9.254939 8.746643 4.695629 4.583442 8.065365 2.330319 10.443528 9.551607 11.191970 10.721195 11.801792 11.172855 1.792154 0.000000 8.456104 6.163802 6.339986 8.235977 8.141065 5.667189 9.534201 4.623374 7.643007 6.291679 6.411330 7.539637 9.957363 3.249773 11.146304 2.179173 11.696011 12.183808 1.108414 2.821604 10.297373 9.706603 4.770298 5.122470 9.394720 3.480233 12.003854 11.068237 12.655480 11.925951 13.092749 12.556420 1.776922 1.791012 0.000000 7.230635 2.787861 5.506946 5.322065 6.019644 3.548725 7.408367 2.757986 6.001840 3.541880 4.936068 4.923688 8.352000 2.738015 9.639555 2.198885 10.616630 10.386891 3.521717 1.101259 7.962052 7.399463 2.077350 3.668125 8.105851 3.826029 11.092023 10.249800 11.484635 9.847345 11.213115 10.938006 3.814872 4.367195 3.869280 0.000000 8.507264 4.574878 6.472155 7.058377 7.588285 4.950594 9.008323 3.828329 7.394676 5.210221 6.179448 6.604606 9.819654 3.236309 11.094039 2.174393 11.951758 11.923899 2.889830 1.108721 9.614838 9.039667 3.325766 4.503241 9.467732 4.150818 12.372344 11.493281 12.858712 11.446093 12.785527 12.416252 3.304747 3.875540 2.709034 1.794181 0.000000 7.954656 3.914984 6.370669 6.051473 6.777904 4.634842 8.070591 4.000159 6.794886 4.577849 5.843563 5.747754 8.819974 3.316150 10.149318 2.166937 10.950993 11.094600 2.759699 1.107969 8.801445 7.955747 3.659680 4.958153 8.363897 4.196209 11.487044 10.421150 11.785744 10.690909 11.874536 11.690675 2.593965 3.794436 3.063296 1.781528 1.776326 0.000000 1.012411 6.059486 3.706754 4.869162 2.494643 4.524354 2.493819 5.854025 1.959991 4.721523 3.299290 3.931214 2.002962 6.356741 2.407701 7.434102 3.270546 3.161417 8.178773 8.267954 2.834697 3.538505 6.655595 5.962068 2.393514 6.028369 3.399015 3.408220 4.293784 3.197913 4.201127 3.348800 8.340114 7.825539 9.219306 7.913367 9.254583 8.561452 0.000000 5.885185 1.008464 5.531763 2.010764 3.756303 3.209653 4.734589 3.943054 4.521990 1.923471 4.361720 2.303828 6.007240 4.726331 7.284854 4.935117 8.499896 7.829243 6.224079 4.445498 5.151603 4.424223 3.561086 4.837800 6.030692 5.535029 9.165292 8.347894 9.172750 7.172626 8.463364 8.593124 6.202589 6.783877 6.968367 3.575420 5.344574 4.492294 6.206213 0.000000 C16H20O4 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 0 256.16879999999986 AuxInfo=1/0/N:17,18,19,20,13,14,7,8,15,16,5,6,9,12,11,10,1,4,3,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,16)(14,15)(17,20)(18,19)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:40OOO1O1C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s5;s2s6;s3s6s9;s4s5s10;s7;s8;s13;s14;s15;s15;s16;s16;s7;s7;s8;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6365893 0.1537260 0.1394654 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= 12880 NPrTT= 65460 LenC2= 10879 LenP2D= 34232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.903661298216 -920.975277694505 -0.071616396288 -920.537883908354 0.437393786151 -920.927831742965 -0.389947834612 -921.258778507081 -0.330946764116 -921.040068537171 0.218709969911 -921.327856729961 -0.287788192791 -921.362562149213 -0.034705419252 -921.373749185940 -0.011187036727 -921.375136845932 -0.001387659991 -921.375205165811 -0.000068319880 -921.375216966041 -0.000011800230 -921.375184216902 0.000032749139 -921.375186223540 -0.000002006638 -921.375184956743 0.000001266797 -921.375187104125 -0.000002147382 -921.375187243907 -0.000000139782 -921.375187250407 -0.000000006500 -921.375187250705 -0.000000000297 -921.375187250732 -0.000000000027 -921.375187250795 -0.000000000063 -921.375187250771 0.000000000024 -921.375187251 22 9.168545900128e+02 -5.167368096994e+03 1.820133235160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 402652540 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= 720000000 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= 1.23D-14 1.00D-09 XBig12= 1.22D+03 2.53D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 7.59D+02 2.86D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.58D+00 1.35D-01. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.22D-03 2.19D-03. 72 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.54D-07 3.24D-05. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.38D-11 2.20D-07. 1 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.53D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.650 -7.212 202.489 -9.100 16.346 137.312 389.525 -18.149 642.338 -22.372 144.317 261.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4202S 2018-02-26T11:55:38.000+01:00 -18.81645 -18.81015 -18.78097 -18.76589 -10.00882 -10.00285 -10.00160 -9.98918 -9.94382 -9.93958 -9.92946 -9.92726 -9.92436 -9.91221 -9.90940 -9.90054 -9.89852 -9.88405 -9.87981 -9.87755 -1.00525 -1.00284 -0.95756 -0.95451 -0.78606 -0.76640 -0.74002 -0.71966 -0.68853 -0.65611 -0.64727 -0.63726 -0.61314 -0.60469 -0.57814 -0.56673 -0.54286 -0.51360 -0.49092 -0.48558 -0.46322 -0.45097 -0.43943 -0.41903 -0.41214 -0.40939 -0.40244 -0.39163 -0.38693 -0.38349 -0.37960 -0.37673 -0.36943 -0.36584 -0.36497 -0.36088 -0.34916 -0.34408 -0.33821 -0.33286 -0.32996 -0.32617 -0.32125 -0.32044 -0.31718 -0.31386 -0.30161 -0.28252 -0.24574 -0.24073 -0.23382 -0.21751 -0.20968 -0.19289 -0.14999 -0.04842 -0.03574 -0.02942 0.00212 0.03694 0.04931 0.07484 0.08483 0.08843 0.09539 0.10190 0.10812 0.11212 0.11384 0.11794 0.12431 0.13401 0.13516 0.14229 0.14644 0.14850 0.15066 0.15794 0.16041 0.16704 0.17040 0.17733 0.18252 0.19013 0.19345 0.19707 0.20146 0.20388 0.20963 0.21649 0.22350 0.23003 0.23519 0.23731 0.24765 0.25069 0.25346 0.25893 0.26941 0.28071 0.28265 0.29504 0.29999 0.30523 0.31087 0.31832 0.32515 0.32783 0.33625 0.34150 0.34320 0.34802 0.35475 0.35673 0.36196 0.37221 0.37735 0.38508 0.39912 0.40490 0.41301 0.42556 0.42795 0.43301 0.44259 0.45514 0.46148 0.46675 0.47529 0.48037 0.48506 0.49331 0.50540 0.50670 0.51895 0.53309 0.54158 0.56147 0.56681 0.57516 0.57771 0.59010 0.60782 0.64087 0.65430 0.67360 0.69584 0.69960 0.72112 0.73250 0.73781 0.76714 0.77790 0.79483 0.81981 0.83354 0.84047 0.84887 0.85960 0.87160 0.89427 0.91169 0.91810 0.93844 0.95315 0.96014 0.97900 0.98136 0.99079 1.00029 1.01705 1.03141 1.05533 1.06077 1.07741 1.08721 1.09287 1.09704 1.10626 1.11163 1.11603 1.13263 1.14279 1.15182 1.16015 1.19232 1.20509 1.21932 1.23172 1.24642 1.30288 1.31968 1.33402 1.35169 1.38273 1.40624 1.61236 1.71614 1.72135 1.80854 22.28033 22.41740 22.43513 22.52712 22.56594 22.58878 22.60403 22.61619 22.62653 22.64339 22.66008 22.66671 22.69965 22.71218 22.74917 22.77096 41.48749 41.52621 41.52903 41.56678 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.325621 -0.402113 -0.153154 -0.254145 0.342034 0.307896 -0.563677 -0.594151 -0.036828 -0.003405 -0.082108 -0.127686 -0.421491 -0.299529 0.378409 0.385006 -0.776314 -0.779747 -0.788420 -0.804127 0.237820 0.274707 0.232525 0.240061 0.275673 0.248365 0.227659 0.236053 0.228066 0.232783 0.235761 0.229799 0.215875 0.230935 0.215117 0.254845 0.217821 0.214374 0.365673 0.385258 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 O O O O C C C C C C C C C C C C C C C C 0.040052 -0.016856 -0.153154 -0.254145 0.342034 0.307896 -0.051149 -0.121565 -0.036828 -0.003405 -0.082108 -0.127686 -0.145818 -0.051164 0.378409 0.385006 -0.084537 -0.081403 -0.126492 -0.117087 0.00000 1.68382370e+00 4.39217237e-01 6.93414087e-01 2.69649698e+02 -7.21170758e+00 2.02488946e+02 -9.09950576e+00 1.63457351e+01 1.37311640e+02 -5.6053 -3.6641 -0.0006 -0.0005 0.0008 5.1556 21.3434 30.5643 39.3967 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 21.0584 30.4820 39.2973 45.4031 53.5445 73.7970 88.9302 105.8572 113.2129 126.0164 138.3341 168.8104 173.9159 186.6323 198.0522 216.7519 256.3393 271.8051 288.5317 316.7856 327.4978 342.5726 349.2320 386.3404 389.9658 410.1583 420.5695 439.2221 460.1757 474.6281 478.6215 502.3146 525.6027 563.0518 631.2425 641.8689 686.3132 715.2963 733.0632 739.8631 766.6256 788.1711 820.8226 858.4370 871.8755 884.3802 925.3124 941.2661 950.1223 952.2857 981.3662 995.1701 1003.5264 1012.7524 1033.0301 1040.8018 1081.4139 1082.9544 1111.2825 1117.8247 1147.1980 1175.5443 1193.8660 1226.7839 1230.7017 1246.3067 1259.0895 1288.6829 1293.8671 1334.3877 1347.2825 1354.3783 1359.9699 1388.1937 1393.1806 1399.7473 1400.4226 1404.8074 1449.3459 1449.3926 1454.4020 1456.1428 1465.6176 1467.5174 1470.4885 1471.3812 1475.5830 1484.5714 1519.0792 1546.3716 1584.4817 1667.7376 1673.1223 1689.6368 2957.3969 2964.2429 2968.2315 2974.2064 2985.7002 3004.6532 3028.7602 3032.2246 3032.3499 3042.4417 3046.3013 3080.7801 3083.5428 3083.9118 3090.0926 3099.3568 3101.1464 3107.6708 3153.2478 3285.2657 3.9992 3.8513 3.2427 3.8029 3.0834 3.5295 6.8019 1.1949 3.4855 1.0786 6.1424 1.2359 1.6047 2.6789 3.4182 3.4498 3.0798 3.6374 2.2099 4.1759 2.4345 5.1782 5.3125 2.7438 3.3792 6.2518 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