Gaussian 09 GINC-KIMIK2020 CBGUSER 000043808 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:22,13,19,23,20,21,15,16,17,18,11,12,10,7,8,5,9,6,14,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:42OOO1NC3CC3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s4s5;s6;s7;s8;s4;s2s3s9;s11;s12s15;s10;s10;s1;s17;s18;s19;s20s21;s6;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10017.inp" -scrdir="/scratch/" chk=000043808.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043808 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 6 19 14 42 14 8 9 13 6 7 9 10 24 8 11 12 14 17 18 15 25 16 26 27 28 29 16 30 31 20 32 21 33 22 34 35 23 36 23 37 38 39 40 41 1.4447 1.4127 1.3711 0.981 1.2416 1.3766 1.3691 1.4487 1.4789 1.423 1.3758 1.5296 1.096 1.3965 1.4089 1.3994 1.4325 1.3762 1.3763 1.3997 1.0792 1.3978 1.0843 1.0919 1.0928 1.0931 1.3934 1.0868 1.0871 1.3948 1.0856 1.3949 1.0841 1.5138 1.0939 1.0956 1.3947 1.0862 1.395 1.0862 1.0937 1.095 1.0952 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 14 8 8 9 6 6 7 1 1 1 5 5 10 5 5 8 4 4 7 4 4 5 6 6 17 7 7 15 8 8 16 4 4 4 27 27 28 2 2 3 11 11 16 12 12 15 10 10 20 10 10 21 1 1 1 22 22 34 17 17 23 18 18 23 19 19 19 38 38 39 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 19 42 9 13 13 7 9 9 5 10 24 10 24 24 8 11 11 7 12 12 5 14 14 17 18 18 15 25 25 16 26 26 27 28 29 28 29 29 3 9 9 16 30 30 15 31 31 20 32 32 21 33 33 22 34 35 34 35 35 23 36 36 23 37 37 38 39 40 39 40 40 21 41 41 110.6512 111.642 110.1742 124.8784 124.9474 125.9673 126.3097 107.723 112.6846 108.6987 104.5908 114.2425 111.0365 104.8712 107.0576 134.1667 118.7757 107.1209 130.2199 122.6592 107.9243 124.2309 127.8448 118.6242 118.6337 122.7421 119.1948 123.0165 117.73 117.5468 122.3707 120.082 110.1612 108.6271 109.3958 109.224 107.3489 112.0762 120.0166 112.8132 127.1702 120.7805 119.5428 119.6739 121.043 119.4155 119.5414 118.6352 121.7487 119.616 118.6222 123.1925 118.1155 109.0096 112.372 110.193 106.6861 109.1688 109.3098 119.999 120.0053 119.9956 119.9983 120.0228 119.9755 111.0145 110.616 110.623 108.772 108.8152 106.8821 120.0031 120.0065 119.9902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 19 6 6 6 42 42 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 5 5 24 24 5 5 11 11 5 5 8 8 4 4 7 7 4 4 5 5 6 6 18 18 6 6 17 17 7 7 25 25 8 8 26 26 11 11 30 30 10 10 32 32 10 10 33 33 1 1 1 34 34 34 35 35 35 17 17 36 36 18 18 37 37 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 19 19 19 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 10 24 22 34 35 3 9 7 12 7 12 5 14 5 14 27 28 29 27 28 29 1 10 24 1 10 24 8 11 8 11 4 14 4 14 17 18 17 18 17 18 4 12 4 12 15 25 15 25 16 26 16 26 2 3 2 3 20 32 20 32 21 33 21 33 16 30 16 30 15 31 15 31 12 31 12 31 23 36 23 36 23 37 23 37 38 39 40 38 39 40 38 39 40 21 41 21 41 20 41 20 41 52.3206 -179.9961 -68.3988 -179.9976 -61.9497 60.2175 0.0574 -179.9377 -0.0017 -179.9992 -179.9977 0.0047 -0.0001 179.9217 179.9959 -0.0823 -16.8881 102.7092 -134.6651 163.1165 -77.2863 45.3395 65.3127 -59.389 -177.7323 -114.7858 120.5126 2.1692 179.9138 -0.0922 -0.0029 179.991 -179.9145 0.1673 0.0019 -179.9163 150.0268 -30.0066 -83.1796 96.7871 38.6165 -141.4168 0.0028 -179.9994 -179.9922 0.0055 -179.9888 -2.8386 0.0046 177.1548 179.9895 -0.2595 -0.0077 179.7433 30.0862 -149.9085 -150.0079 29.9974 179.9854 0.0735 0.0202 -179.8917 -179.98 3.12 -0.0148 -176.9148 -0.0124 179.3744 -177.3129 2.074 -0.0003 -179.9032 -179.7572 0.3399 0.0103 179.9131 -179.3757 0.527 -0.0167 179.9874 179.897 -0.0988 0.006 -179.3238 177.0649 -2.265 -179.6249 -58.7721 59.463 58.8052 179.658 -62.1069 -59.2081 61.6447 179.8798 0.0087 179.8583 -179.9954 -0.1458 -0.0033 -179.8529 179.3269 -0.5227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13986 LenP2D= 44559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.33D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00101743 0.00000041 0.00000023 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.78203 2.78621 2.67083 1.88138 2.38541 2.63995 2.68725 2.77981 2.87541 2.71913 2.67710 2.90424 2.09645 2.72360 2.69152 2.67925 2.75967 2.67908 2.67191 2.65067 2.06571 2.65664 2.06847 2.08003 2.07782 2.08587 2.70431 2.06981 2.07112 2.66713 2.07162 2.67448 2.06596 2.88697 2.09904 2.10144 2.67514 2.07145 2.66990 2.07184 2.08913 2.08626 2.08624 2.07134 1.97127 1.87264 1.88431 2.16857 2.22992 2.18447 2.23550 1.86322 1.93096 1.88253 1.91440 1.95027 1.89505 1.89012 1.87578 2.31754 2.08984 1.89289 2.26899 2.12128 1.90851 2.18806 2.18611 2.07857 2.12121 2.08319 2.07048 2.08978 2.12290 2.05103 2.13328 2.09881 1.89280 1.93017 1.94652 1.90022 1.90932 1.88434 2.09199 1.99432 2.19669 2.11101 2.09337 2.07880 2.12269 2.08011 2.08037 2.10179 2.08896 2.09243 2.09721 2.07539 2.11052 1.87302 1.91554 1.90555 1.93773 1.94241 1.88946 2.09749 2.09095 2.09475 2.10160 2.08778 2.09380 1.92505 1.93042 1.93019 1.89333 1.89249 1.89130 2.08506 2.09800 2.10012 1.22477 -2.92048 -0.86538 3.11128 -1.06448 1.00395 -0.00768 -3.12964 0.00659 3.13935 -3.10735 0.02541 -0.01058 3.09839 3.10211 -0.07211 0.29271 2.37517 -1.81087 -2.81561 -0.73316 1.36399 0.80289 -1.29499 2.90463 -2.33636 1.84894 -0.23463 3.13745 0.00231 -0.00606 -3.14120 -3.13336 0.04082 0.01023 -3.09878 3.09854 -0.02037 -1.05862 2.10566 1.02785 -2.09106 -0.00032 -3.13398 3.13582 0.00216 3.12693 -0.02087 -0.00757 3.12781 -3.12881 0.02533 0.00295 -3.12609 -0.19318 2.96942 2.91071 -0.20988 -3.12395 0.01321 -0.00454 3.13262 3.12766 -0.00077 0.00880 -3.11963 0.00796 -3.13664 -3.12730 0.01129 -0.00265 -3.13827 3.12665 -0.00897 -0.00286 3.13275 -3.14147 -0.00586 -0.00258 3.13681 -3.13973 -0.00034 -0.00602 3.13925 3.12214 -0.01578 -3.12021 -1.02569 1.06964 1.06965 -3.11901 -1.02368 -1.03635 1.05817 -3.12968 0.00540 -3.13980 -3.13398 0.00400 -0.00112 -3.13910 3.13678 -0.00119 0.00136 -0.00061 -0.00029 0.00013 -0.00021 -0.00049 -0.00039 -0.00035 -0.00010 0.00041 -0.00030 -0.00070 -0.00007 -0.00037 -0.00016 -0.00038 0.00028 -0.00011 0.00030 0.00015 -0.00009 0.00009 0.00001 0.00055 -0.00005 -0.00025 -0.00019 -0.00003 -0.00005 0.00009 -0.00004 -0.00053 0.00011 0.00012 -0.00003 0.00006 -0.00021 -0.00004 0.00012 -0.00004 -0.00004 -0.00010 -0.00005 -0.00003 0.00037 0.00019 0.00004 -0.00157 0.00153 0.00059 -0.00041 -0.00018 0.00008 -0.00039 -0.00012 0.00042 0.00001 -0.00001 -0.00015 0.00044 -0.00029 0.00016 -0.00068 0.00051 0.00013 0.00013 -0.00025 0.00043 -0.00041 -0.00002 0.00001 0.00005 -0.00006 -0.00019 -0.00017 0.00036 0.00014 -0.00006 -0.00026 0.00006 0.00001 0.00013 0.00013 0.00011 -0.00024 0.00009 -0.00006 -0.00003 -0.00012 0.00009 0.00004 -0.00011 -0.00015 0.00026 0.00006 -0.00010 0.00004 -0.00012 0.00015 0.00008 -0.00006 0.00001 -0.00005 0.00004 -0.00008 0.00004 -0.00002 0.00002 0.00001 0.00008 -0.00003 -0.00016 0.00001 0.00002 0.00007 0.00004 0.00003 -0.00007 -0.00013 0.00019 -0.00011 -0.00007 -0.00013 -0.00006 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00011 -0.00007 0.00004 -0.00012 -0.00001 -0.00006 -0.00008 0.00004 -0.00001 -0.00004 0.00011 -0.00013 0.00008 0.00023 -0.00001 0.00008 0.00006 -0.00002 -0.00004 -0.00009 -0.00021 0.00001 -0.00011 -0.00025 -0.00031 -0.00015 -0.00021 0.00011 0.00005 0.00002 0.00002 0.00004 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00008 -0.00004 -0.00007 -0.00001 0.00002 0.00013 0.00016 -0.00009 -0.00023 -0.00004 -0.00018 0.00010 0.00005 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00015 0.00012 0.00001 0.00000 0.00005 0.00005 -0.00004 0.00001 -0.00002 -0.00012 -0.00006 -0.00010 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00006 0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00014 0.00000 -0.00002 0.00003 0.00001 -0.00005 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-0.00008 -0.00001 0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00009 0.00006 0.00012 -0.00016 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00005 -0.00005 -0.00007 -0.00001 -0.00005 0.00010 0.00008 0.00007 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00021 0.00003 -0.00016 0.00016 0.00014 0.00015 -0.00027 0.00036 0.00018 0.00019 0.00015 0.00016 -0.00061 -0.00035 -0.00059 -0.00033 0.00105 0.00092 0.00096 0.00102 0.00089 0.00093 -0.00113 -0.00076 -0.00083 -0.00056 -0.00019 -0.00026 -0.00020 0.00007 -0.00068 -0.00040 0.00031 0.00005 0.00080 0.00054 -0.00036 -0.00033 -0.00055 -0.00051 -0.00030 -0.00026 0.00031 0.00030 0.00008 0.00007 -0.00039 -0.00032 -0.00009 -0.00002 -0.00004 0.00015 -0.00003 0.00017 -0.00184 -0.00116 -0.00154 -0.00086 -0.00002 -0.00014 -0.00006 -0.00018 -0.00001 -0.00001 0.00002 0.00003 0.00008 0.00008 0.00001 0.00001 0.00002 0.00006 -0.00017 -0.00013 -0.00005 -0.00009 -0.00005 -0.00009 0.00005 -0.00007 0.00018 0.00005 0.00001 0.00000 0.00001 0.00000 0.00008 0.00007 0.00007 0.00011 0.00010 0.00010 0.00011 0.00010 0.00010 -0.00001 -0.00011 0.00011 0.00002 -0.00002 0.00007 -0.00001 0.00009 2.78200 2.78621 2.67084 1.88138 2.38542 2.63994 2.68712 2.77980 2.87539 2.71916 2.67711 2.90419 2.09644 2.72361 2.69153 2.67925 2.75957 2.67906 2.67192 2.65067 2.06571 2.65664 2.06847 2.08005 2.07783 2.08587 2.70432 2.06981 2.07112 2.66714 2.07162 2.67449 2.06596 2.88698 2.09904 2.10144 2.67513 2.07145 2.66990 2.07184 2.08913 2.08626 2.08624 2.07134 1.97129 1.87256 1.88434 2.16856 2.22990 2.18445 2.23555 1.86318 1.93097 1.88222 1.91453 1.95029 1.89528 1.89005 1.87578 2.31758 2.08981 1.89286 2.26897 2.12132 1.90854 2.18797 2.18617 2.07869 2.12105 2.08322 2.07049 2.08978 2.12290 2.05100 2.13326 2.09886 1.89275 1.93009 1.94651 1.90017 1.90942 1.88442 2.09206 1.99424 2.19668 2.11103 2.09337 2.07879 2.12269 2.08009 2.08038 2.10175 2.08897 2.09245 2.09720 2.07537 2.11053 1.87301 1.91552 1.90557 1.93773 1.94241 1.88947 2.09750 2.09093 2.09474 2.10157 2.08777 2.09384 1.92505 1.93041 1.93020 1.89333 1.89250 1.89130 2.08508 2.09800 2.10010 1.22498 -2.92045 -0.86554 3.11144 -1.06434 1.00410 -0.00796 -3.12928 0.00677 3.13954 -3.10720 0.02557 -0.01119 3.09803 3.10152 -0.07244 0.29376 2.37609 -1.80991 -2.81459 -0.73227 1.36492 0.80176 -1.29575 2.90380 -2.33693 1.84875 -0.23488 3.13725 0.00238 -0.00673 3.14159 -3.13305 0.04087 0.01102 -3.09824 3.09818 -0.02070 -1.05917 2.10514 1.02755 -2.09132 -0.00001 -3.13368 3.13590 0.00223 3.12654 -0.02119 -0.00766 3.12779 -3.12886 0.02548 0.00292 -3.12593 -0.19502 2.96826 2.90917 -0.21074 -3.12397 0.01307 -0.00459 3.13244 3.12764 -0.00078 0.00883 -3.11960 0.00804 -3.13655 -3.12729 0.01130 -0.00263 -3.13821 3.12647 -0.00910 -0.00291 3.13266 -3.14152 -0.00595 -0.00253 3.13674 -3.13955 -0.00029 -0.00601 3.13925 3.12215 -0.01578 -3.12013 -1.02562 1.06971 1.06976 -3.11892 -1.02359 -1.03624 1.05827 -3.12959 0.00539 -3.13991 -3.13387 0.00402 -0.00114 -3.13902 3.13677 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001572 0.000250 0.003918 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.237455e-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 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 13 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 6 19 14 42 14 8 9 13 6 7 9 10 24 8 11 12 14 17 18 15 25 16 26 27 28 29 16 30 31 20 32 21 33 22 34 35 23 36 23 37 38 39 40 41 1.4722 1.4744 1.4133 0.9956 1.2623 1.397 1.422 1.471 1.5216 1.4389 1.4167 1.5369 1.1094 1.4413 1.4243 1.4178 1.4604 1.4177 1.4139 1.4027 1.0931 1.4058 1.0946 1.1007 1.0995 1.1038 1.4311 1.0953 1.096 1.4114 1.0963 1.4153 1.0933 1.5277 1.1108 1.112 1.4156 1.0962 1.4128 1.0964 1.1055 1.104 1.104 1.0961 -DE/DX = 0.0014|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 14 8 8 9 6 6 7 1 1 1 5 5 10 5 5 8 4 4 7 4 4 5 6 6 17 7 7 15 8 8 16 4 4 4 27 27 28 2 2 3 11 11 16 12 12 15 10 10 20 10 10 21 1 1 1 22 22 34 17 17 23 18 18 23 19 19 19 38 38 39 20 20 21 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 19 42 9 13 13 7 9 9 5 10 24 10 24 24 8 11 11 7 12 12 5 14 14 17 18 18 15 25 25 16 26 26 27 28 29 28 29 29 3 9 9 16 30 30 15 31 31 20 32 32 21 33 33 22 34 35 34 35 35 23 36 36 23 37 37 38 39 40 39 40 40 21 41 41 112.9452 107.2946 107.9632 124.2501 127.765 125.1608 128.0845 106.7546 110.6358 107.8609 109.687 111.742 108.5782 108.296 107.4745 132.7853 119.7392 108.4544 130.0035 121.5402 109.3497 125.3667 125.2549 119.0931 121.5363 119.358 118.63 119.7355 121.6334 117.5153 122.228 120.2528 108.4495 110.5905 111.5274 108.8743 109.3957 107.9647 119.8623 114.2659 125.861 120.952 119.9414 119.1063 121.6214 119.1815 119.1962 120.4237 119.6883 119.8875 120.161 118.9109 120.9237 107.3161 109.7523 109.18 111.024 111.2919 108.2581 120.1773 119.8024 120.0202 120.4126 119.6209 119.9662 110.2973 110.6051 110.592 108.4798 108.4319 108.3635 119.4653 120.2063 120.3281 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0016|-DE/DX = 0.0015|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 19 6 6 6 42 42 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 5 5 24 24 5 5 11 11 5 5 8 8 4 4 7 7 4 4 5 5 6 6 18 18 6 6 17 17 7 7 25 25 8 8 26 26 11 11 30 30 10 10 32 32 10 10 33 33 1 1 1 34 34 34 35 35 35 17 17 36 36 18 18 37 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 6 6 19 19 19 14 14 8 8 8 8 9 9 9 9 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 10 24 22 34 35 3 9 7 12 7 12 5 14 5 14 27 28 29 27 28 29 1 10 24 1 10 24 8 11 8 11 4 14 4 14 17 18 17 18 17 18 4 12 4 12 15 25 15 25 16 26 16 26 2 3 2 3 20 32 20 32 21 33 21 33 16 30 16 30 15 31 15 31 12 31 12 31 23 36 23 36 23 37 23 37 38 39 40 38 39 40 38 39 40 21 41 21 41 20 41 20 70.1743 -167.3312 -49.5825 178.2634 -60.9905 57.5222 -0.4402 -179.3153 0.3777 179.8717 -178.0382 1.4558 -0.6059 177.5245 177.7377 -4.1319 16.7709 136.087 -103.7555 -161.3228 -42.0068 78.1508 46.0025 -74.1974 166.4232 -133.8638 105.9363 -13.4431 179.7629 0.1324 -0.347 180.0225 -179.5282 2.3387 0.5859 -177.5471 177.5334 -1.1671 -60.6543 120.6453 58.8917 -119.8088 -0.0185 -179.5637 179.6691 0.1239 179.1601 -1.1955 -0.434 179.2104 -179.2678 1.4514 0.1689 -179.1119 -11.0685 170.1352 166.7712 -12.0251 -178.9891 0.7569 -0.2599 179.4861 179.2016 -0.0443 0.5045 -178.7414 0.4563 -179.716 -179.1811 0.6467 -0.152 -179.8094 179.1437 -0.5137 -0.1641 179.4932 -179.9932 -0.3359 -0.1477 179.7259 -179.8931 -0.0195 -0.3452 179.8656 178.8853 -0.9039 -178.7749 -58.7676 61.2859 61.2864 -178.7063 -58.6528 -59.3785 60.6288 -179.3177 0.3095 -179.8975 -179.5638 0.2291 -0.0642 -179.8569 179.7243 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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2.761275 2.159432 4.330194 5.815015 5.349031 2.773817 5.693209 6.310773 2.814896 3.272998 2.637304 4.145704 4.471428 4.046368 4.826803 0.000000 2.659891 6.642749 5.846527 4.486451 2.945869 3.072619 2.183574 3.468800 4.248152 3.277184 1.093126 3.982616 5.896347 5.500342 2.184214 3.465794 4.352035 3.195419 3.598189 5.152169 4.218988 4.025056 5.099908 4.160624 0.000000 6.451982 5.549669 6.618146 2.903262 4.526495 5.996475 3.497608 2.205336 4.235679 6.626491 3.983897 1.094589 2.947869 5.462178 3.466166 2.173718 6.824856 7.418336 6.633689 7.758627 8.283084 7.523119 8.442324 6.638631 5.076922 0.000000 6.707727 3.869100 5.432844 2.097675 4.373282 5.869899 4.006878 2.627526 3.437329 6.557081 5.070986 2.711115 1.100705 4.199662 5.090491 4.096961 6.429654 7.667768 6.824725 7.438034 8.529200 8.024670 8.432513 6.187541 6.081091 2.205790 0.000000 6.525628 2.418776 4.156976 2.123794 4.122190 5.426929 4.353160 3.331035 2.837038 6.084071 5.670017 4.035683 1.099536 3.000573 6.085542 5.397846 5.720061 7.376098 6.662102 6.758990 8.206774 8.051876 7.942828 5.458208 6.514627 3.852631 1.789848 0.000000 6.400280 2.728861 4.646797 2.138654 4.250430 5.621523 4.300509 3.168494 3.064250 6.627757 5.549345 3.710068 1.103792 3.403602 5.852625 5.076857 6.624706 7.845899 6.182172 7.828646 8.885437 7.426953 8.884013 5.672061 6.441866 3.435529 1.799126 1.782133 0.000000 5.078025 7.990342 7.791686 5.283630 4.767046 5.410335 3.429739 3.906359 5.698252 5.597438 2.168130 3.454730 6.370395 7.134962 1.095298 2.184609 6.397630 5.502315 5.686824 7.026155 6.218893 5.876452 6.946914 6.472703 2.522766 4.351038 6.122158 7.168000 6.921321 0.000000 6.529467 7.550013 8.071899 4.691171 5.327491 6.491932 3.917040 3.411498 5.676948 6.892562 3.447415 2.163345 5.251657 7.102517 2.186159 1.095989 7.373574 7.226568 6.887163 8.111121 7.974597 7.365055 8.392636 7.405246 4.359997 2.491725 4.642323 6.132149 5.752677 2.498481 0.000000 4.152733 4.346413 2.837348 4.157262 2.936697 2.735992 3.951398 4.571125 3.122055 2.179715 4.830832 5.811932 5.140084 3.155242 5.985487 6.399930 1.096252 3.437394 5.142114 2.176177 3.916338 6.491760 3.442692 2.743229 4.869160 6.508934 5.785339 4.855855 5.881028 6.793714 7.425956 0.000000 2.315501 7.320477 5.649386 6.109496 3.878784 2.768862 4.173844 5.597783 5.228417 2.165404 3.800912 6.507864 7.561906 5.930833 5.013004 6.238673 3.429799 1.093257 3.693299 3.918729 2.188258 4.056291 3.449308 3.516619 2.868248 7.574727 8.025223 7.873193 8.114737 5.226531 7.169676 4.333035 0.000000 2.124756 4.972068 4.303569 4.061126 2.704040 2.725912 3.094070 3.909165 3.394051 4.175288 3.574758 4.919410 5.280143 4.045382 4.627897 5.198922 5.248490 4.787260 1.110762 6.557595 6.196661 2.187533 6.965607 2.971700 3.563350 5.737955 5.942709 5.919183 5.247649 5.318303 6.168861 5.257574 4.395940 0.000000 2.118442 5.276273 3.941956 5.176744 3.445161 2.690298 4.339428 5.295157 4.099012 4.008602 4.858988 6.478587 6.368087 4.223070 6.099998 6.800817 5.062292 4.574213 1.112033 6.319066 5.938672 2.191879 6.696907 2.390605 4.568942 7.306817 7.191090 6.768790 6.344777 6.735874 7.818594 5.116299 4.206040 1.801217 0.000000 5.871799 6.688168 5.213739 6.305817 5.125446 4.722175 5.785639 6.463779 5.503732 3.446111 6.249742 7.454460 7.203074 5.615571 7.240029 7.782384 2.175185 3.921793 7.131327 1.096162 3.437912 8.265508 2.181342 4.893616 6.098837 8.155455 7.632909 6.823590 8.089210 7.817928 8.683235 2.502449 5.014804 7.419322 7.178982 0.000000 4.760589 8.926387 7.161672 7.738226 5.723479 4.750599 5.938845 7.225996 6.928120 3.442245 5.484788 8.004339 9.096581 7.547141 6.447369 7.640717 3.916450 2.176895 6.179339 3.438190 1.096369 6.537016 2.178436 5.380248 4.650116 9.025100 9.446670 9.224945 9.841145 6.486130 8.453264 5.012694 2.519075 6.844967 6.576385 4.346635 0.000000 3.390787 7.269418 6.353248 6.585748 5.095725 4.610101 5.368770 6.298463 5.905033 5.803041 5.355658 7.101755 7.760642 6.373558 6.259279 7.064107 7.083670 5.924959 2.174361 8.243052 7.274880 1.105518 8.331957 4.734883 4.965686 7.937295 8.388672 8.426235 7.607016 6.599962 7.888892 7.308981 5.152196 2.540057 2.532491 9.215796 7.629064 0.000000 2.662175 7.665886 6.278307 6.924715 4.970581 4.041287 5.350486 6.565853 6.049836 4.856982 5.163715 7.463182 8.263014 6.525733 6.241146 7.299752 6.213806 4.657794 2.177121 7.186085 5.896264 1.103999 7.056599 4.252348 4.462610 8.429810 8.892045 8.810663 8.327220 6.478669 8.183383 6.663914 3.779498 3.105347 2.544355 8.216537 6.123292 1.792959 0.000000 2.682697 7.451640 6.505905 6.138177 4.496644 4.074241 4.415669 5.518647 5.597291 5.010764 4.004045 6.170431 7.456128 6.407460 4.837647 5.855019 6.378890 4.889650 2.176950 7.412227 6.179570 1.103992 7.332308 4.605629 3.457646 7.122038 7.918695 8.174664 7.519938 5.018401 6.644162 6.780941 4.016434 2.526874 3.108782 8.441175 6.437439 1.792414 1.790411 0.000000 6.108431 8.678672 6.998318 7.822402 6.201159 5.473465 6.587457 7.585544 7.039575 3.937006 6.519002 8.413959 8.954873 7.430009 7.438725 8.326415 3.444054 3.448416 7.543080 2.183293 2.182097 8.293827 1.096105 5.899513 6.017738 9.281190 9.287922 8.801218 9.835762 7.687748 9.142878 4.348280 4.358235 8.051629 7.763323 2.515507 2.513954 9.355702 8.013894 8.314635 0.000000 6.185489 0.995581 2.342291 3.859655 4.486168 5.078810 5.528632 5.203028 3.246626 5.958878 6.936009 6.390920 3.724916 1.955848 7.842022 7.605222 5.645409 7.352422 6.014320 6.831225 8.298819 7.488285 8.079902 4.454337 7.420489 6.538192 4.789247 3.224205 3.596165 8.906438 8.540207 4.667402 7.809434 5.555899 5.577155 6.928882 9.355253 7.695978 8.060152 8.035055 9.004992 0.000000 0.2882320 0.2134341 0.1891882 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13899 LenP2D= 44050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.84D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 262 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1014.07798564358 -1014.07225220510 0.005733438487 -1014.35086167392 -0.278609468824 -1014.37017899502 -0.019317321096 -1014.50118125512 -0.131002260106 -1014.50665751757 -0.005476262450 -1014.50819964330 -0.001542125729 -1014.50853435589 -0.000334712588 -1014.50856806691 -0.000033711015 -1014.50863293441 -0.000064867501 -1014.50863287560 0.000000058811 -1014.50863345232 -0.000000576722 -1014.50863365527 -0.000000202956 -1014.50863370831 -0.000000053034 -1014.50863371366 -0.000000005351 -1014.50863371395 -0.000000000296 -1014.50863371400 -0.000000000050 -1014.50863371400 0.000000000001 -1014.50863371 18 1.011294560253e+03 -6.247987725352e+03 2.281191446975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53637929e+00 -2.31602934e-01 8.07113438e-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 41 42 8 8 8 7 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 1 0.020197224 -0.022488694 -0.003190289 -0.016731614 -0.006183248 0.024453049 0.016351675 0.018210342 -0.015417207 -0.034929256 -0.006847186 0.013696531 0.025447233 -0.002589792 -0.009358892 0.023194654 0.017928969 0.012341991 0.024633444 -0.006580591 -0.009104200 -0.018665214 -0.003267139 0.008212732 0.004875150 -0.000058765 -0.002982062 -0.040708401 0.009377114 -0.029054634 0.002809492 -0.010483752 -0.006316263 -0.007781986 -0.005647301 0.001709916 -0.006114195 -0.004795338 0.001119818 -0.000436306 0.007270945 -0.001608645 0.019523997 0.003243788 -0.008186139 -0.020037715 -0.004215170 0.008209262 0.005955844 0.006767851 0.019433244 0.020285492 -0.018486515 -0.008000008 -0.015903942 0.010121914 -0.028296058 0.002969185 0.005071558 0.013145324 0.007679070 -0.007967321 -0.004179360 0.008790514 -0.001447381 -0.004710468 0.011147673 -0.005778474 0.006658980 -0.007980465 0.008580313 0.006757966 0.007599196 0.004293744 -0.000912570 -0.006411780 -0.000086489 0.002740397 -0.002708706 -0.006547850 -0.001304767 -0.006212123 0.005655171 0.005648535 -0.003828485 0.005469839 0.003480612 0.003008853 -0.004442487 -0.001828191 -0.003275280 -0.005028176 0.000907043 -0.004987689 0.005388539 0.000909992 -0.005563275 0.003073204 -0.005905839 -0.008924145 -0.003597699 0.007664491 -0.004618047 0.009013745 0.005152537 0.002200612 0.002600853 0.005947491 0.003930805 -0.005020890 -0.002552553 -0.005600267 0.002476726 -0.003293009 0.004646958 0.004401225 -0.002549018 -0.000491509 -0.006544331 -0.001719335 0.005618727 -0.002218276 0.003481170 0.001044602 0.011377024 -0.001201574 0.040708401 0.011084364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.54049743841 -1014.54049792191 -0.000000483501 -1014.54045868844 0.000039233474 -1014.54045741559 0.000001272846 -1014.54045935962 -0.000001944025 -1014.54045938074 -0.000000021126 -1014.54045947604 -0.000000095300 -1014.54045947671 -0.000000000662 -1014.54045947701 -0.000000000300 -1014.54045947699 0.000000000013 -1014.54045947698 0.000000000014 -1014.54045948 11 1.009500161229e+03 -6.172894486922e+03 2.244878020709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815604 -18.767397 -18.756781 -14.062151 -10.045401 -9.957920 -9.952395 -9.948118 -9.939857 -9.936542 -9.919895 -9.913318 -9.911497 -9.911237 -9.904921 -9.904713 -9.902750 -9.894595 -9.893947 -9.893629 -9.891816 -9.888683 -9.882409 -1.019327 -0.936179 -0.927671 -0.914523 -0.775906 -0.766117 -0.746946 -0.700549 -0.692117 -0.677176 -0.666354 -0.659591 -0.641734 -0.618686 -0.590675 -0.552454 -0.544611 -0.536899 -0.527594 -0.521372 -0.503437 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2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 1.13238 0.85934 0.93987 0.93965 1.19693 1.25697 0.95564 0.39217 0.43146 0.20031 1.13237 0.85937 0.95105 0.90189 1.14152 1.06408 1.23795 0.38034 0.29338 0.48901 1.13253 0.85916 0.97302 0.86883 1.12274 1.18336 1.06896 0.31357 0.34154 0.39694 1.15916 0.83105 0.81946 0.72774 1.01251 0.97693 1.09435 0.15675 0.13895 0.29881 1.17434 0.81374 0.74722 0.43350 0.87753 0.89147 0.82704 -0.07446 -0.15540 0.14923 1.17436 0.81388 0.73039 0.70706 0.88603 0.95988 0.73031 0.05917 0.20861 0.01846 1.17428 0.81374 0.74781 0.48157 0.87748 0.91362 0.84360 -0.05100 -0.05475 0.13863 1.17433 0.81385 0.76138 0.31889 0.90648 0.85908 0.82775 -0.00246 -0.04886 0.14853 1.17426 0.81394 0.74644 0.41386 0.85005 0.86526 0.89286 0.04696 -0.00829 0.19359 1.17441 0.81390 0.75497 0.42637 0.86547 0.80564 0.90858 -0.07340 0.09933 -0.16928 1.17438 0.81395 0.75415 0.57007 0.90671 0.90061 0.80326 0.19049 0.03987 0.21227 1.17431 0.81412 0.74591 0.53041 0.90401 0.89603 0.83633 0.18294 0.04458 0.22967 1.17422 0.81434 0.73542 0.70777 0.82474 0.97122 0.90109 0.13020 0.16621 0.18354 1.17459 0.81379 0.79853 0.24728 0.78865 0.91071 0.75456 0.07028 0.15723 0.17730 1.17439 0.81413 0.75135 0.53652 0.87352 0.92337 0.81390 0.04942 0.11669 0.21091 1.17443 0.81413 0.75541 0.54340 0.87841 0.92068 0.79657 0.06667 0.10651 0.16530 1.17437 0.81401 0.75105 0.55361 0.90022 0.80888 0.90762 0.15482 0.23385 0.08480 1.17438 0.81401 0.75048 0.56935 0.87423 0.79312 0.94765 0.07125 0.21028 0.22673 1.17443 0.81420 0.74625 0.59900 0.85311 0.90121 0.82396 0.12581 0.14459 0.02422 1.17442 0.81413 0.75465 0.52101 0.87973 0.79739 0.92669 0.01950 0.18360 0.15682 1.17442 0.81413 0.75410 0.52320 0.89234 0.80111 0.90930 0.14139 0.22986 -0.01730 1.17423 0.81434 0.72662 0.68282 0.92437 0.92248 0.86868 0.21878 0.22063 0.13501 1.17442 0.81417 0.75444 0.53543 0.89342 0.79953 0.90994 0.14099 0.19050 0.03557 0.50747 0.23109 0.51243 0.21614 0.51555 0.25271 0.51374 0.26443 0.50926 0.23653 0.50991 0.24247 0.51566 0.25810 0.51578 0.26044 0.51545 0.24406 0.51249 0.21313 0.51475 0.28308 0.51512 0.28957 0.51657 0.26254 0.51665 0.26235 0.50832 0.28688 0.50874 0.26344 0.50890 0.26336 0.51640 0.25996 0.47081 0.14268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 H -0.304726 -0.450942 -0.260647 -0.215697 0.315799 -0.288160 0.115011 0.241033 0.011074 0.394007 -0.365759 -0.358310 -0.608756 0.107079 -0.264212 -0.221509 -0.383229 -0.431483 -0.206767 -0.227936 -0.222538 -0.687969 -0.248397 0.261437 0.271430 0.231741 0.221829 0.254210 0.247623 0.226240 0.223781 0.240496 0.274375 0.202165 0.195311 0.220883 0.221004 0.204797 0.227820 0.227743 0.223639 0.386511 0.00000 -1.57320645e+00 -1.35192856e-01 2.90006727e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9987 -0.3436 0.7371 4.0806 -121.9756 -129.0286 -124.7293 -6.7666 -6.1105 2.9094 3.2689 -3.7841 0.5152 -6.7666 -6.1105 2.9094 -18.6346 -16.6374 10.1124 -45.4986 -22.8324 41.8504 0.6703 20.9452 -0.9744 -2.3156 -4187.7964 -2315.1965 -2222.1989 -204.1888 30.1520 -185.8752 -25.3446 106.7974 -134.9691 -1082.1522 -1052.8915 -776.6027 -45.6425 -54.1758 -72.2424 0 -1014.5404595 5.194E-9 3.935E-4 2.430354,-2.8134122,0.3830582,-5.030804,-4.5429991,2.1630441 C01 [X(C19H19N1O3)] -1.5732064 -0.1351929 0.2900067 @ -0.000166779 0.000136509 -0.001696806 0.000347114 -0.000170925 -0.000170309 -0.000112444 -0.000218244 -0.000144940 0.000227018 0.001635198 -0.000075490 0.000448519 0.000079460 0.000443154 -0.000223092 0.000014494 0.002194177 -0.000187750 -0.000234345 0.000144244 0.000179575 -0.000376049 -0.000033405 -0.000215038 -0.000939601 -0.001064890 -0.000632875 0.000861274 -0.000218679 -0.000115198 0.000172218 0.000043530 -0.000311210 0.000289974 0.000174921 0.000016019 -0.000613044 -0.000237607 -0.000024961 0.000482905 0.000508240 -0.000239546 -0.000084636 0.000160778 0.000227691 -0.000090426 -0.000239050 -0.000064268 -0.000267495 0.000274810 0.000647134 -0.000312546 0.000210616 0.000543838 -0.000538465 0.000653997 0.000325361 -0.000262787 -0.000139558 -0.000365278 0.000043909 -0.000430395 0.000125137 0.000090677 -0.000313403 -0.000193954 0.000161118 0.000257665 0.000084629 -0.000051880 -0.000183030 -0.000065790 -0.000067497 0.000062951 0.000050074 0.000214068 0.000175007 -0.000305688 -0.000468570 0.000089594 0.000063256 -0.000036459 -0.000061441 0.000263195 -0.000133480 -0.000007713 -0.000008890 0.000038757 -0.000010176 0.000051430 0.000023967 0.000005500 0.000103451 0.000314781 -0.000279273 -0.000086034 -0.000028055 -0.000104830 -0.000053417 0.000129534 -0.000172736 -0.000083892 0.000070195 0.000006194 -0.000057453 0.000012210 -0.000039219 0.000000756 0.000062915 0.000012119 -0.000016875 -0.000096715 0.000009154 -0.000104111 0.000015376 0.000045428 0.000010988 0.000036640 0.000107741 -0.000011934 -0.000016584 -0.000052029 -0.000068710 0.000121623 0.000095158 290.2081999999998 AuxInfo=1/0/N:22,13,19,23,20,21,15,16,17,18,11,12,10,7,8,5,9,6,14,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:42OOO1NC3CC3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s4s5;s6;s7;s8;s4;s2s3s9;s11;s12s15;s10;s10;s1;s17;s18;s19;s20s21;s6;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000043808 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:22,13,19,23,20,21,15,16,17,18,11,12,10,7,8,5,9,6,14,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:42OOO1NC3CC3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s4s5;s6;s7;s8;s4;s2s3s9;s11;s12s15;s10;s10;s1;s17;s18;s19;s20s21;s6;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11271.inp" -scrdir="/scratch/" chk=000043808-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043808 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002255 0.000414 0.118736 0.026732 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.986457e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.9758267923 268 628 268 82 82 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:22,13,19,23,20,21,15,16,17,18,11,12,10,7,8,5,9,6,14,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:42OOO1NC3CC3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s4s5;s6;s7;s8;s4;s2s3s9;s11;s12s15;s10;s10;s1;s17;s18;s19;s20s21;s6;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668396 0.000000 4.259072 2.316808 0.000000 4.665416 2.876857 3.723831 0.000000 2.462018 3.751509 3.029109 2.316047 0.000000 1.472185 4.577652 3.049171 3.799569 1.521602 0.000000 3.043340 4.659143 4.399722 2.302949 1.438901 2.628190 0.000000 4.363208 4.232929 4.699329 1.397000 2.322318 3.795898 1.441267 0.000000 3.709922 2.413846 2.426082 1.422035 1.416661 2.642241 2.291859 2.280162 0.000000 2.432514 5.509511 3.815375 4.641669 2.531734 1.536855 3.321239 4.518885 3.597899 0.000000 3.193689 6.078320 5.650792 3.642971 2.623583 3.288613 1.424292 2.478394 3.700200 3.675590 0.000000 5.456515 5.398606 6.097475 2.551124 3.674078 5.077584 2.495039 1.417798 3.673335 5.680378 2.889577 0.000000 6.090596 2.784885 4.419340 1.471009 3.747279 5.181300 3.722733 2.535471 2.597733 5.987458 4.981558 3.139126 0.000000 4.376360 1.413344 1.262306 2.561016 2.554971 3.198534 3.708906 3.691375 1.460354 4.116803 5.083492 5.040676 3.169438 0.000000 4.540913 6.915116 6.828835 4.188953 3.831313 4.674122 2.431175 2.811418 4.654851 4.999508 1.402672 2.476678 5.288304 6.104575 0.000000 5.502238 6.625775 7.012679 3.763111 4.232965 5.405523 2.821258 2.414160 4.639790 5.852360 2.465810 1.405834 4.529605 6.082823 1.431061 0.000000 3.759907 5.280995 3.636073 4.720690 3.098270 2.547670 3.949568 4.839929 3.716083 1.417706 4.527113 6.006042 5.866955 3.992549 5.723095 6.358818 0.000000 2.735089 6.893666 5.171931 5.797677 3.640323 2.575693 4.078119 5.414918 4.875208 1.413916 3.934417 6.395207 7.196881 5.497398 5.167454 6.265962 2.444287 0.000000 1.474400 5.541542 4.404673 4.835309 3.038553 2.456337 3.615542 4.675229 3.945128 3.768385 3.918820 5.738792 6.130316 4.448603 5.111791 5.898237 4.971781 4.191094 0.000000 4.884202 6.516618 4.900484 5.913136 4.421775 3.853004 5.066725 5.933317 5.039595 2.455280 5.418530 6.954258 6.984614 5.302238 6.489169 7.175704 1.411385 2.825658 6.203841 0.000000 4.149066 7.880946 6.128602 6.802855 4.816825 3.872543 5.166094 6.409258 5.945857 2.452136 4.931983 7.290623 8.132650 6.511767 6.002059 7.090719 2.820093 1.415274 5.600411 2.442901 0.000000 2.418397 7.015666 5.912214 6.131252 4.390341 3.766039 4.654170 5.752390 5.389163 4.829860 4.543081 6.600443 7.424190 5.967167 5.553084 6.492028 6.162912 4.854099 1.527720 7.262412 6.193645 0.000000 5.045607 7.725717 6.023193 6.858577 5.140002 4.377397 5.592130 6.640341 6.020761 2.840901 5.596005 7.547011 8.045677 6.437374 6.616422 7.513491 2.450445 2.454302 6.472757 1.415622 1.412848 7.281279 0.000000 2.120963 4.142299 2.266622 4.119649 2.149802 1.109391 3.493487 4.447948 2.761275 2.159432 4.330194 5.815015 5.349031 2.773816 5.693209 6.310773 2.814896 3.272999 2.637303 4.145704 4.471428 4.046368 4.826803 0.000000 2.659891 6.642748 5.846527 4.486451 2.945868 3.072618 2.183574 3.468799 4.248151 3.277184 1.093125 3.982616 5.896346 5.500341 2.184213 3.465793 4.352035 3.195420 3.598189 5.152170 4.218988 4.025057 5.099908 4.160623 0.000000 6.451982 5.549669 6.618146 2.903261 4.526495 5.996475 3.497609 2.205336 4.235679 6.626491 3.983898 1.094589 2.947869 5.462179 3.466166 2.173717 6.824856 7.418337 6.633690 7.758627 8.283084 7.523119 8.442325 6.638632 5.076922 0.000000 6.707728 3.869099 5.432843 2.097674 4.373282 5.869898 4.006878 2.627526 3.437329 6.557081 5.070986 2.711115 1.100705 4.199663 5.090492 4.096961 6.429654 7.667769 6.824726 7.438034 8.529200 8.024670 8.432514 6.187541 6.081091 2.205790 0.000000 6.525628 2.418776 4.156975 2.123794 4.122190 5.426928 4.353160 3.331035 2.837038 6.084071 5.670017 4.035682 1.099536 3.000573 6.085542 5.397846 5.720061 7.376098 6.662102 6.758990 8.206773 8.051876 7.942828 5.458208 6.514626 3.852631 1.789848 0.000000 6.400281 2.728860 4.646796 2.138654 4.250430 5.621523 4.300510 3.168494 3.064250 6.627757 5.549346 3.710068 1.103792 3.403602 5.852626 5.076857 6.624706 7.845899 6.182173 7.828646 8.885436 7.426953 8.884013 5.672061 6.441866 3.435530 1.799125 1.782133 0.000000 5.078025 7.990341 7.791685 5.283629 4.767045 5.410335 3.429739 3.906358 5.698252 5.597437 2.168130 3.454730 6.370394 7.134962 1.095297 2.184608 6.397630 5.502315 5.686825 7.026155 6.218893 5.876452 6.946914 6.472703 2.522766 4.351037 6.122158 7.167999 6.921320 0.000000 6.529468 7.550013 8.071899 4.691171 5.327491 6.491933 3.917041 3.411498 5.676948 6.892562 3.447416 2.163345 5.251657 7.102518 2.186160 1.095990 7.373574 7.226569 6.887164 8.111122 7.974597 7.365055 8.392636 7.405246 4.359998 2.491725 4.642323 6.132149 5.752678 2.498480 0.000000 4.152734 4.346412 2.837348 4.157263 2.936697 2.735992 3.951399 4.571125 3.122055 2.179715 4.830832 5.811932 5.140084 3.155242 5.985487 6.399929 1.096252 3.437394 5.142114 2.176177 3.916338 6.491760 3.442693 2.743229 4.869160 6.508935 5.785340 4.855854 5.881028 6.793714 7.425957 0.000000 2.315501 7.320477 5.649386 6.109497 3.878784 2.768862 4.173844 5.597784 5.228417 2.165404 3.800912 6.507864 7.561905 5.930833 5.013004 6.238673 3.429800 1.093257 3.693299 3.918730 2.188258 4.056292 3.449309 3.516619 2.868249 7.574727 8.025224 7.873193 8.114737 5.226532 7.169676 4.333035 0.000000 2.124756 4.972069 4.303570 4.061126 2.704041 2.725913 3.094070 3.909165 3.394051 4.175288 3.574758 4.919410 5.280143 4.045382 4.627897 5.198921 5.248491 4.787261 1.110762 6.557596 6.196661 2.187532 6.965607 2.971700 3.563350 5.737955 5.942709 5.919183 5.247650 5.318303 6.168862 5.257575 4.395940 0.000000 2.118442 5.276273 3.941956 5.176744 3.445161 2.690298 4.339428 5.295157 4.099012 4.008601 4.858988 6.478587 6.368086 4.223070 6.099998 6.800817 5.062292 4.574213 1.112032 6.319066 5.938671 2.191878 6.696907 2.390605 4.568942 7.306817 7.191090 6.768790 6.344777 6.735873 7.818594 5.116299 4.206039 1.801217 0.000000 5.871799 6.688168 5.213739 6.305817 5.125445 4.722175 5.785638 6.463778 5.503732 3.446111 6.249742 7.454460 7.203074 5.615570 7.240029 7.782383 2.175185 3.921793 7.131326 1.096161 3.437912 8.265508 2.181342 4.893616 6.098836 8.155454 7.632909 6.823590 8.089209 7.817927 8.683235 2.502448 5.014804 7.419322 7.178982 0.000000 4.760589 8.926387 7.161672 7.738226 5.723479 4.750599 5.938845 7.225996 6.928120 3.442245 5.484788 8.004340 9.096580 7.547141 6.447369 7.640716 3.916451 2.176895 6.179339 3.438190 1.096370 6.537017 2.178436 5.380249 4.650117 9.025100 9.446671 9.224945 9.841145 6.486130 8.453264 5.012694 2.519076 6.844967 6.576385 4.346635 0.000000 3.390786 7.269418 6.353248 6.585748 5.095725 4.610101 5.368770 6.298463 5.905032 5.803041 5.355659 7.101755 7.760641 6.373558 6.259279 7.064107 7.083670 5.924959 2.174361 8.243052 7.274879 1.105517 8.331956 4.734883 4.965686 7.937295 8.388672 8.426235 7.607016 6.599961 7.888892 7.308981 5.152196 2.540056 2.532490 9.215795 7.629064 0.000000 2.662174 7.665886 6.278307 6.924714 4.970580 4.041287 5.350485 6.565853 6.049836 4.856981 5.163715 7.463182 8.263013 6.525733 6.241145 7.299752 6.213806 4.657794 2.177121 7.186085 5.896264 1.103999 7.056598 4.252347 4.462610 8.429809 8.892045 8.810662 8.327220 6.478669 8.183383 6.663914 3.779497 3.105346 2.544355 8.216537 6.123292 1.792958 0.000000 2.682696 7.451640 6.505905 6.138177 4.496644 4.074240 4.415669 5.518647 5.597290 5.010763 4.004045 6.170431 7.456127 6.407460 4.837647 5.855018 6.378890 4.889650 2.176949 7.412227 6.179569 1.103992 7.332308 4.605629 3.457645 7.122038 7.918695 8.174664 7.519938 5.018401 6.644162 6.780941 4.016434 2.526874 3.108782 8.441174 6.437439 1.792414 1.790410 0.000000 6.108432 8.678672 6.998319 7.822402 6.201159 5.473466 6.587457 7.585544 7.039575 3.937006 6.519002 8.413959 8.954873 7.430009 7.438725 8.326414 3.444055 3.448417 7.543080 2.183293 2.182098 8.293828 1.096105 5.899514 6.017738 9.281190 9.287922 8.801217 9.835762 7.687748 9.142878 4.348280 4.358236 8.051629 7.763323 2.515508 2.513954 9.355702 8.013894 8.314635 0.000000 6.185490 0.995582 2.342291 3.859656 4.486169 5.078810 5.528633 5.203028 3.246626 5.958878 6.936010 6.390920 3.724916 1.955849 7.842022 7.605222 5.645409 7.352423 6.014321 6.831225 8.298819 7.488285 8.079903 4.454338 7.420489 6.538193 4.789247 3.224205 3.596165 8.906438 8.540208 4.667402 7.809435 5.555900 5.577155 6.928882 9.355254 7.695978 8.060153 8.035055 9.004993 0.000000 C19H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:22,13,19,23,20,21,15,16,17,18,11,12,10,7,8,5,9,6,14,4,2,3,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,22.1/rA:42OOO1NC3CC3C3C3C3C3C3CC3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s4s7;s4s5;s6;s7;s8;s4;s2s3s9;s11;s12s15;s10;s10;s1;s17;s18;s19;s20s21;s6;s11;s12;s13;s13;s13;s15;s16;s17;s18;s19;s19;s20;s21;s22;s22;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2882320 0.2134340 0.1891882 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= 15576 NPrTT= 79941 LenC2= 13899 LenP2D= 44050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.84D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1014.13268777747 -1014.07667945102 0.056008326449 -1014.38118546760 -0.304506016582 -1014.29113561754 0.090049850063 -1014.51190106891 -0.220765451376 -1014.53788722617 -0.025986157255 -1014.53965829896 -0.001771072788 -1014.54026942160 -0.000611122638 -1014.54032945700 -0.000060035408 -1014.54033313001 -0.000003673003 -1014.54040815948 -0.000075029472 -1014.54040857779 -0.000000418309 -1014.54040871229 -0.000000134500 -1014.54040896226 -0.000000249977 -1014.54040898362 -0.000000021354 -1014.54040898517 -0.000000001548 -1014.54040898537 -0.000000000204 -1014.54040898540 -0.000000000033 -1014.54040898539 0.000000000010 -1014.54040899 19 1.009500296922e+03 -6.172894566252e+03 2.244878033552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419883. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 7.43D+02 1.79D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.97D+02 2.97D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.35D+00 1.37D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.08D-04 1.58D-03. 87 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.34D-07 2.68D-05. 13 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.54D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.84D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 607 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.651 13.035 260.209 1.602 -14.771 177.197 457.853 57.374 564.984 22.136 -48.828 305.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5079.300S 2017-05-11T19:02:27.000+02:00 -18.81559 -18.76740 -18.75677 -14.06216 -10.04540 -9.95793 -9.95240 -9.94812 -9.93985 -9.93654 -9.91990 -9.91332 -9.91150 -9.91123 -9.90492 -9.90471 -9.90275 -9.89460 -9.89395 -9.89363 -9.89182 -9.88868 -9.88241 -1.01932 -0.93618 -0.92767 -0.91452 -0.77591 -0.76611 -0.74695 -0.70055 -0.69212 -0.67717 -0.66636 -0.65959 -0.64173 -0.61868 -0.59068 -0.55245 -0.54461 -0.53690 -0.52759 -0.52137 -0.50344 -0.48077 -0.46340 -0.45115 -0.44194 -0.42842 -0.42700 -0.41902 -0.41171 -0.39891 -0.39726 -0.39481 -0.39298 -0.38548 -0.37864 -0.37510 -0.36800 -0.36193 -0.35915 -0.35258 -0.33669 -0.33386 -0.32855 -0.32077 -0.31281 -0.30949 -0.29848 -0.29693 -0.29175 -0.28804 -0.27805 -0.26325 -0.25245 -0.23837 -0.21437 -0.21271 -0.20888 -0.19955 -0.18948 -0.09310 -0.02958 -0.02523 -0.02280 -0.01582 0.02859 0.04013 0.07302 0.07535 0.08879 0.09548 0.09732 0.10401 0.10720 0.11008 0.11119 0.11533 0.13075 0.13367 0.13916 0.14378 0.14765 0.15211 0.15250 0.15415 0.16073 0.16745 0.17337 0.18010 0.18480 0.18650 0.19301 0.20178 0.20604 0.20723 0.21722 0.21982 0.22164 0.23046 0.23372 0.23831 0.24495 0.24929 0.25909 0.26885 0.26994 0.27841 0.27936 0.28409 0.28625 0.29182 0.30036 0.30309 0.30608 0.31581 0.31922 0.32910 0.33363 0.33499 0.34517 0.35014 0.36046 0.36452 0.36778 0.37400 0.37774 0.38031 0.38563 0.39289 0.39713 0.40430 0.40625 0.40835 0.41704 0.42136 0.42210 0.42591 0.43255 0.43973 0.44391 0.45299 0.46333 0.46844 0.47400 0.48064 0.48760 0.50145 0.50445 0.51133 0.51838 0.53917 0.54728 0.56031 0.57736 0.59298 0.59806 0.60614 0.61472 0.62293 0.62411 0.63637 0.64058 0.65103 0.65815 0.67344 0.67764 0.70087 0.70851 0.71412 0.72334 0.75142 0.77970 0.79213 0.80727 0.82249 0.83624 0.86627 0.88030 0.88942 0.89336 0.90992 0.91485 0.91877 0.93369 0.94550 0.95413 0.97334 0.98063 0.98248 0.99993 1.00983 1.02768 1.03440 1.05571 1.06601 1.07716 1.07887 1.09128 1.10192 1.10897 1.11448 1.11973 1.14804 1.16161 1.17724 1.18861 1.19507 1.23016 1.24567 1.24722 1.26963 1.29430 1.31181 1.32697 1.35281 1.39172 1.43472 1.49659 1.51645 1.53454 1.62951 1.75816 1.83623 22.27005 22.38650 22.46542 22.52104 22.53618 22.56678 22.57183 22.57663 22.57928 22.61874 22.63053 22.65374 22.67637 22.68766 22.69580 22.70253 22.76500 22.79183 22.82365 31.53055 41.46130 41.55328 41.58716 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 H -0.304829 -0.450960 -0.260625 -0.215725 0.315692 -0.288083 0.115300 0.240829 0.011109 0.393803 -0.365683 -0.358397 -0.608509 0.107003 -0.264274 -0.221508 -0.382991 -0.431390 -0.206536 -0.227875 -0.222545 -0.688059 -0.248407 0.261497 0.271270 0.231775 0.221779 0.254150 0.247573 0.226252 0.223776 0.240485 0.274298 0.202093 0.195325 0.220860 0.220997 0.204807 0.227821 0.227762 0.223635 0.386506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.304829 -0.064454 -0.260625 -0.215725 0.315692 -0.026586 0.115300 0.240829 0.011109 0.393803 -0.094413 -0.126622 0.114993 0.107003 -0.038021 0.002269 -0.142506 -0.157093 0.190881 -0.007015 -0.001549 -0.027670 -0.024772 0.00000 -1.60086733e+00 -1.50565571e-02 -1.22132539e-01 2.44651475e+02 1.30349310e+01 2.60208550e+02 1.60240359e+00 -1.47706531e+01 1.77196812e+02 -8.2131 -5.7273 -0.0004 -0.0003 0.0000 2.5497 4.5977 25.4049 39.8324 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.0209 25.2875 39.7755 44.8180 50.1233 66.0858 71.4802 80.5909 87.0972 132.2533 153.4553 163.3017 172.9342 207.5071 240.6730 264.8533 272.8710 284.6043 317.4421 323.6319 339.6599 370.9302 380.9890 401.7230 435.5568 466.9743 512.9520 538.2840 552.3480 560.5661 580.5201 602.3832 609.7924 616.3973 655.3621 663.7156 701.1923 714.2487 729.1279 756.3320 765.6264 766.8989 800.8113 816.1322 837.9768 841.0329 854.0493 856.9578 882.4306 931.2367 945.8816 978.8420 980.2707 988.8277 990.4771 996.0941 1012.4312 1013.6798 1027.0864 1029.2054 1054.6391 1081.0522 1110.2378 1114.6661 1119.6875 1135.1788 1140.4304 1158.1117 1168.8500 1181.6006 1185.9009 1198.2705 1243.7239 1253.2221 1257.5305 1287.7928 1301.3836 1324.4256 1348.9764 1365.9052 1375.2389 1384.5889 1390.8085 1395.3764 1416.2794 1433.9199 1435.6094 1460.0903 1467.0039 1471.0800 1478.5584 1479.0146 1480.4327 1490.1573 1492.1999 1518.6464 1572.8293 1593.2520 1612.2834 1619.5194 1625.7043 2936.2675 2975.3560 2987.6106 2990.9756 3007.8052 3088.1386 3096.6603 3100.4099 3118.5961 3127.6588 3129.3230 3130.7838 3141.1102 3145.2288 3156.3185 3160.1047 3171.5751 3179.6310 3516.2785 4.1209 4.6798 5.7502 2.2783 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