Gaussian 09 GINC-KIMIK2068 CBGUSER 000263123 EM64L-G09RevD.01 6-Mar-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 268.22409999999985 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,14,13,15,16,10,11,12,9,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s1s5;s4;s3;s5;s6;s6;s9;s10s13;s8;s8;s11;s12;s17s18;s15;s16;s20s21;s4;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29870.inp" -scrdir="/scratch/" chk=000263123.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 000263123 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 7 3 4 6 5 9 8 23 24 7 10 11 12 25 26 15 16 13 27 14 28 17 29 18 30 14 31 32 20 33 21 34 19 35 19 36 37 22 38 22 39 40 1.4738 1.4604 1.517 1.54 1.5227 1.4153 1.3854 1.503 1.1087 1.1146 1.4992 1.3854 1.4022 1.4011 1.1031 1.1031 1.4025 1.4044 1.4073 1.0875 1.407 1.0866 1.3974 1.0886 1.3976 1.0932 1.3949 1.0887 1.0891 1.3984 1.087 1.3956 1.0912 1.3988 1.0883 1.3981 1.0885 1.0881 1.3977 1.0883 1.3996 1.0883 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 5 2 2 2 8 8 23 3 3 7 2 2 11 1 1 1 5 5 25 4 4 15 3 3 13 5 5 14 6 6 17 6 6 18 9 9 14 10 10 13 8 8 20 8 8 21 11 11 19 12 12 19 17 17 18 15 15 22 16 16 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 3 4 6 4 6 6 5 9 9 8 23 24 23 24 24 7 10 10 11 12 12 5 25 26 25 26 26 15 16 16 13 27 27 14 28 28 17 29 29 18 30 30 14 31 31 13 32 32 20 33 33 21 34 34 19 35 35 19 36 36 18 37 37 22 38 38 22 39 39 21 40 40 110.7015 104.3661 105.6701 107.3997 115.3926 112.7763 110.4779 109.4449 130.0323 120.5215 113.7227 109.4056 107.7414 110.9528 109.3148 105.3137 109.2098 121.1859 129.602 120.4122 119.9514 119.6296 105.6962 105.1748 106.2933 114.1061 113.7874 110.9344 120.4983 119.8739 119.62 118.4868 121.1809 120.3319 118.1786 121.3466 120.4743 120.0726 120.2938 119.6325 120.1734 119.2836 120.543 120.8236 119.2972 119.879 120.7984 119.3008 119.9003 119.9874 120.2815 119.7309 120.136 119.173 120.6869 120.1827 119.8579 119.9594 120.1159 119.8337 120.0504 119.8255 120.0615 120.1129 120.2878 119.7642 119.948 120.1784 119.9086 119.913 119.7899 120.1333 120.0768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 7 2 2 2 1 1 4 4 6 6 1 1 1 3 3 3 6 6 6 1 1 3 3 4 4 2 2 9 9 2 2 5 5 2 2 23 23 24 24 3 3 3 10 10 10 3 3 7 7 2 2 12 12 2 2 11 11 4 4 16 16 4 4 15 15 3 3 27 27 5 5 28 28 6 6 29 29 6 6 30 30 9 9 31 31 8 8 33 33 8 8 34 34 11 11 35 35 12 12 36 36 15 15 38 38 16 16 39 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 2 2 2 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 3 4 6 5 25 26 5 9 5 9 5 9 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 7 10 7 10 13 27 13 27 15 16 15 16 15 16 1 25 26 1 25 26 14 28 14 28 17 29 17 29 18 30 18 30 20 33 20 33 21 34 21 34 14 31 14 31 13 32 13 32 19 35 19 35 19 36 19 36 10 32 10 32 22 38 22 38 22 39 22 39 18 37 18 37 17 37 17 37 21 40 21 40 20 40 20 40 7.7468 129.8603 -112.1908 -7.2861 -128.3365 113.9549 -5.2503 174.3216 -120.7312 58.8407 111.0026 -69.4254 -73.3596 161.9647 47.9673 41.3747 -83.301 162.7016 170.773 46.0973 -67.9001 173.2912 -7.6601 58.8611 -122.0902 -71.9265 107.1222 0.9621 -179.5471 -178.6575 0.8334 179.7173 -0.5368 -0.7512 178.9946 -110.0445 70.9731 13.7962 -165.1861 129.5101 -49.4722 3.7876 118.8511 -112.4661 -175.647 -60.5836 68.0992 -0.3271 179.9211 179.0489 -0.703 179.2531 -1.1245 0.2013 179.8238 -179.2575 0.7892 -0.2014 179.8454 -178.8114 1.3647 0.1735 -179.6504 178.8483 -1.8854 -0.1431 179.1232 0.1998 -179.9577 -179.5483 0.2942 -0.2289 -179.9716 179.5253 -0.2175 -0.1017 179.8303 -179.7266 0.2054 0.1015 -179.9289 -179.9459 0.0237 0.2962 -179.9626 -179.5453 0.1959 -0.0268 -179.9822 179.7981 -0.1573 -0.0346 -179.9889 -179.2896 0.756 0.0008 179.9848 -179.9311 0.0529 -0.0006 -179.9846 -179.9702 0.0458 -0.1511 179.9231 179.8042 -0.1216 0.1817 -179.8924 -179.8639 0.062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12913 LenP2D= 41911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.79D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00242 0.00361 0.00451 0.01118 0.01397 0.01519 0.01573 0.01669 0.01875 0.02034 0.02054 0.02070 0.02082 0.02088 0.02098 0.02102 0.02104 0.02108 0.02112 0.02116 0.02117 0.02121 0.02122 0.02128 0.02142 0.02153 0.02166 0.02182 0.02188 0.02231 0.04234 0.05204 0.05579 0.06579 0.07471 0.07953 0.09421 0.10226 0.10511 0.11275 0.11808 0.13528 0.15330 0.15748 0.15855 0.15959 0.15988 0.15996 0.16000 0.16001 0.16003 0.16004 0.16005 0.16020 0.16043 0.16069 0.19839 0.21293 0.21833 0.21982 0.22017 0.22020 0.22071 0.22339 0.23083 0.23417 0.23779 0.23950 0.24766 0.27832 0.28630 0.30471 0.31029 0.31584 0.32043 0.32496 0.32844 0.33100 0.33264 0.33355 0.34727 0.34772 0.34909 0.34935 0.34969 0.34995 0.35005 0.35009 0.35034 0.35074 0.35123 0.35151 0.35188 0.35414 0.35704 0.39358 0.41476 0.41611 0.41674 0.41816 0.42197 0.42365 0.45031 0.45278 0.45316 0.45517 0.45691 0.45915 0.46004 0.46168 0.46505 0.47250 0.47426 RFO step: Lambda=-1.33239730D-08. 1 2 3 0.00216347 0.00000327 0.00000000 0.00000197 0.00000003 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 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.84329 2.80186 2.88417 2.95169 2.92302 2.67191 2.66077 2.87418 2.09131 2.09180 2.86420 2.65880 2.67629 2.68212 2.08719 2.09909 2.68048 2.68387 2.67567 2.07123 2.67722 2.07115 2.67269 2.06881 2.66686 2.06937 2.67459 2.07036 2.07063 2.67114 2.07431 2.66905 2.06853 2.66953 2.07131 2.67391 2.07130 2.07091 2.67088 2.07138 2.67370 2.07176 2.07123 1.89554 1.79430 1.86633 1.89284 2.01040 1.98660 1.90333 1.91576 2.26568 2.10174 2.02647 1.87143 1.85101 1.92114 1.92717 1.85799 1.90396 2.11117 2.26798 2.14323 2.06615 2.07320 1.82245 1.87329 1.91900 1.98724 1.95483 1.90332 2.10262 2.11381 2.06651 2.07653 2.11091 2.09558 2.07244 2.11148 2.09922 2.10428 2.09627 2.08244 2.10651 2.07349 2.10275 2.10265 2.09019 2.09031 2.10173 2.09141 2.08998 2.11307 2.08380 2.08629 2.10642 2.07417 2.10256 2.09998 2.08873 2.09446 2.09803 2.09088 2.09427 2.08434 2.09942 2.09940 2.09479 2.09259 2.09580 2.10097 2.08985 2.09236 2.08459 2.09886 2.09972 0.39833 2.52234 -1.71059 -0.38721 -2.50224 1.71283 -0.25925 2.88435 -2.28226 0.86134 1.78412 -1.35546 -1.13483 2.99267 1.01273 0.84663 -1.30905 2.99420 3.10500 0.94932 -1.03062 2.49869 -0.68073 0.51337 -2.66605 -1.75804 1.34573 0.02872 -3.12520 -3.11466 0.01460 3.13083 -0.03060 -0.00857 3.11318 -1.95169 1.21390 0.17792 -2.93968 2.22428 -0.89332 0.21897 2.25659 -1.85691 -2.90883 -0.87121 1.29847 -0.00824 -3.13964 3.11815 -0.01325 3.09714 -0.06591 -0.00648 3.11366 -3.10071 0.07262 0.00460 -3.10525 -3.12434 0.01106 -0.00609 3.12930 3.12587 -0.02584 0.00778 3.13926 -0.00343 3.13036 -3.12536 0.00843 -0.00382 -3.13267 3.12766 -0.00119 0.00153 3.13619 -3.11878 0.01588 0.00226 -3.13568 3.11158 -0.02636 0.00970 3.13856 -3.12409 0.00477 0.00081 3.14027 -3.13458 0.00488 -0.00422 -3.14059 -3.13553 0.01128 0.00537 3.13899 -3.12926 0.00436 -0.00725 -3.14087 3.13068 -0.00294 0.00290 3.13971 -3.13656 0.00025 -0.00121 -3.13801 3.13515 -0.00166 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00030 -0.00021 -0.00024 -0.00014 -0.00004 -0.00004 0.00001 0.00002 0.00003 0.00008 -0.00002 0.00000 -0.00009 -0.00007 -0.00009 -0.00017 0.00008 0.00000 0.00014 -0.00010 -0.00003 -0.00027 0.00003 0.00003 -0.00006 -0.00006 -0.00003 0.00002 0.00006 0.00011 0.00001 -0.00002 0.00010 0.00007 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 -0.00002 0.00000 0.00007 -0.00002 0.00000 0.00022 0.00024 0.00002 -0.00001 0.00006 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00007 -0.00004 0.00002 0.00005 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00006 -0.00002 2.84306 2.80188 2.88421 2.95174 2.92311 2.67193 2.66076 2.87417 2.09129 2.09181 2.86419 2.65878 2.67633 2.68206 2.08718 2.09908 2.68048 2.68387 2.67565 2.07123 2.67721 2.07115 2.67265 2.06882 2.66689 2.06936 2.67459 2.07036 2.07062 2.67114 2.07431 2.66905 2.06853 2.66956 2.07131 2.67386 2.07130 2.07091 2.67087 2.07138 2.67370 2.07176 2.07123 1.89558 1.79431 1.86638 1.89301 2.01049 1.98640 1.90325 1.91571 2.26575 2.10172 2.02646 1.87142 1.85096 1.92111 1.92723 1.85803 1.90395 2.11120 2.26796 2.14299 2.06636 2.07323 1.82241 1.87331 1.91897 1.98726 1.95485 1.90334 2.10257 2.11387 2.06650 2.07652 2.11094 2.09556 2.07243 2.11147 2.09924 2.10427 2.09628 2.08244 2.10648 2.07341 2.10286 2.10268 2.09018 2.09030 2.10173 2.09142 2.08997 2.11308 2.08380 2.08629 2.10641 2.07416 2.10257 2.09996 2.08876 2.09444 2.09804 2.09087 2.09427 2.08435 2.09940 2.09941 2.09478 2.09259 2.09581 2.10098 2.08985 2.09235 2.08459 2.09886 2.09972 0.39846 2.52259 -1.71031 -0.38728 -2.50232 1.71274 -0.25939 2.88420 -2.28251 0.86108 1.78410 -1.35550 -1.13495 2.99260 1.01265 0.84660 -1.30903 2.99420 3.10469 0.94906 -1.03089 2.50229 -0.67730 0.51696 -2.66263 -1.75432 1.34927 0.02882 -3.12516 -3.11455 0.01466 3.13079 -0.03073 -0.00862 3.11304 -1.95195 1.21373 0.17762 -2.93989 2.22404 -0.89347 0.21893 2.25656 -1.85690 -2.90881 -0.87118 1.29855 -0.00825 -3.13964 3.11807 -0.01332 3.09705 -0.06608 -0.00640 3.11366 -3.10058 0.07252 0.00456 -3.10552 -3.12430 0.01108 -0.00615 3.12924 3.12584 -0.02582 0.00784 3.13937 -0.00342 3.13034 -3.12526 0.00850 -0.00384 -3.13266 3.12762 -0.00120 0.00145 3.13618 -3.11877 0.01595 0.00224 -3.13568 3.11179 -0.02612 0.00972 3.13855 -3.12404 0.00479 0.00082 3.14029 -3.13456 0.00491 -0.00424 -3.14058 -3.13561 0.01124 0.00540 3.13904 -3.12930 0.00435 -0.00722 -3.14087 3.13069 -0.00296 0.00293 3.13970 -3.13653 0.00023 -0.00124 -3.13800 3.13509 -0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.009894 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.675334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 2 7 3 4 6 5 9 8 23 24 7 10 11 12 25 26 15 16 13 27 14 28 17 29 18 30 14 31 32 20 33 21 34 19 35 19 36 37 22 38 22 39 40 1.5046 1.4827 1.5262 1.562 1.5468 1.4139 1.408 1.5209 1.1067 1.1069 1.5157 1.407 1.4162 1.4193 1.1045 1.1108 1.4184 1.4202 1.4159 1.096 1.4167 1.096 1.4143 1.0948 1.4112 1.0951 1.4153 1.0956 1.0957 1.4135 1.0977 1.4124 1.0946 1.4127 1.0961 1.415 1.0961 1.0959 1.4134 1.0961 1.4149 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 1 3 3 4 2 2 5 2 2 2 8 8 23 3 3 7 2 2 11 1 1 1 5 5 25 4 4 15 3 3 13 5 5 14 6 6 17 6 6 18 9 9 14 10 10 13 8 8 20 8 8 21 11 11 19 12 12 19 17 17 18 15 15 22 16 16 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 3 4 6 4 6 6 5 9 9 8 23 24 23 24 24 7 10 10 11 12 12 5 25 26 25 26 26 15 16 16 13 27 27 14 28 28 17 29 29 18 30 30 14 31 31 13 32 32 20 33 33 21 34 34 19 35 35 19 36 36 18 37 37 22 38 38 22 39 39 21 40 40 108.6065 102.806 106.9326 108.4517 115.1877 113.824 109.0528 109.765 129.814 120.4209 116.1083 107.2249 106.0548 110.0731 110.4185 106.4551 109.0888 120.9612 129.9454 122.7982 118.3816 118.7857 104.4186 107.3317 109.9506 113.8606 112.0037 109.0522 120.4714 121.1126 118.4022 118.9764 120.9461 120.0677 118.7422 120.9787 120.2765 120.5665 120.1073 119.3149 120.6941 118.802 120.4786 120.4731 119.7592 119.7662 120.4205 119.8287 119.7468 121.0702 119.3932 119.5356 120.6887 118.841 120.4678 120.3198 119.6754 120.0036 120.2082 119.7986 119.9929 119.4238 120.2877 120.2869 120.0225 119.8967 120.0807 120.3765 119.7395 119.8833 119.4384 120.2556 120.3054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 7 2 2 2 1 1 4 4 6 6 1 1 1 3 3 3 6 6 6 1 1 3 3 4 4 2 2 9 9 2 2 5 5 2 2 23 23 24 24 3 3 3 10 10 10 3 3 7 7 2 2 12 12 2 2 11 11 4 4 16 16 4 4 15 15 3 3 27 27 5 5 28 28 6 6 29 29 6 6 30 30 9 9 31 31 8 8 33 33 8 8 34 34 11 11 35 35 12 12 36 36 15 15 38 38 16 16 39 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 2 2 2 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 9 9 9 9 8 8 8 8 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 3 4 6 5 25 26 5 9 5 9 5 9 8 23 24 8 23 24 8 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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5.063352 5.767451 7.302102 5.923711 4.868587 7.429718 2.493041 5.009709 6.355339 7.480622 6.930778 7.870667 0.000000 4.851085 4.722876 5.953737 5.228564 6.430123 3.449742 5.715405 6.651174 6.879231 7.684061 3.917850 2.174952 8.067671 8.418937 7.765183 7.110915 3.436592 1.096085 2.180401 9.069695 8.513153 9.404972 5.375569 4.638748 6.516054 5.309026 6.881577 8.244458 5.012308 2.511514 8.876163 9.434192 7.741623 6.519131 4.345526 0.000000 6.125315 5.488764 6.307722 6.136049 6.961476 3.943554 6.736044 7.651872 6.816064 7.983703 3.446082 3.444022 7.860064 8.385104 8.478699 8.453148 2.181303 2.183385 1.095879 9.876879 9.852706 10.501216 5.892746 5.905428 7.741264 6.275120 6.663283 8.649982 4.342313 4.352729 8.453834 9.301114 8.152870 8.094558 2.513464 2.515585 0.000000 6.323127 5.736739 5.498204 4.729321 6.246933 7.014465 6.894072 3.454635 5.139518 6.659070 7.530264 7.938351 5.615786 6.363671 2.178084 3.919873 8.810708 9.160897 9.556379 1.096130 3.438191 2.179935 4.719997 5.436787 6.969561 7.955628 4.864034 7.448476 7.125424 7.855693 5.726820 6.977462 2.500985 5.014459 9.357402 9.938242 10.576684 0.000000 4.796887 5.348675 5.584720 4.735880 5.572040 6.783463 5.281829 3.451288 6.251775 6.242017 7.922946 7.170317 6.847707 6.848100 3.912314 2.175559 9.196084 8.553830 9.480620 3.436803 1.096327 2.179323 5.588837 4.907041 4.750397 6.305165 6.580053 6.570695 7.956685 6.541152 7.564273 7.568190 5.009954 2.511310 10.084229 9.023118 10.540005 4.346073 0.000000 6.319318 6.329581 6.219888 5.469564 6.507571 7.796743 6.765791 3.948775 6.336459 6.910961 8.649669 8.490885 6.736953 7.017164 3.443206 3.446772 9.984822 9.845739 10.529617 2.181742 2.183623 1.096047 5.934230 5.941414 6.446590 7.871434 6.428309 7.410493 8.418726 8.104250 7.120014 7.587355 4.345993 4.354062 10.707929 10.476814 11.596448 2.515022 2.514170 0.000000 0.4223581 0.2206990 0.1834465 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 248 248 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12827 LenP2D= 41433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.60D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.731773242867 -884.851782478888 -0.120009236021 -885.031779715887 -0.179997236999 -885.032461004958 -0.000681289071 -885.042705208437 -0.010244203479 -885.043192020880 -0.000486812442 -885.043232366962 -0.000040346082 -885.043239531245 -0.000007164283 -885.043396868228 -0.000157336983 -885.043404276014 -0.000007407786 -885.043403279557 0.000000996457 -885.043404499657 -0.000001220100 -885.043404507182 -0.000000007525 -885.043404508451 -0.000000001269 -885.043404508636 -0.000000000186 -885.043404508679 -0.000000000043 -885.043404508738 -0.000000000059 -885.043404509 17 8.813611328674e+02 -5.477051162435e+03 2.001035409753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25367030e-01 -6.40051486e-01 -1.49934589e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003948649 0.007572908 0.002467587 0.006306126 0.004261573 0.001561468 -0.001277354 0.005572584 0.014660137 0.003623024 0.013120964 -0.008789502 0.005036786 0.011268169 -0.001603983 -0.005152420 -0.001417950 -0.000730877 0.000947722 0.004509817 0.008282347 0.008984962 0.003401106 -0.001876243 0.000075606 -0.003476423 -0.009160694 -0.003165171 -0.007689010 0.001584494 -0.001405993 -0.000387571 -0.004921634 -0.002265444 0.002671188 0.010478552 0.001588830 0.000372604 -0.012069473 -0.004655776 -0.010262926 0.005727646 -0.000320540 -0.000564494 -0.002026807 0.002471474 0.001121849 0.007025395 0.002565632 -0.002027112 -0.009250868 0.005632518 0.002264641 0.005632592 0.010921860 0.000959492 -0.001180235 -0.004775371 -0.002270958 -0.009546497 -0.005616233 0.000324982 0.008020359 -0.009754653 -0.000828125 0.000428876 -0.001427270 -0.002366574 0.000627979 0.002253694 -0.006040173 -0.000254333 -0.002276980 -0.006359498 0.004462513 -0.001855709 -0.006516212 0.005145793 -0.000023042 0.000980328 -0.004766193 -0.001802915 -0.002688203 0.005184972 -0.001464536 -0.000855724 -0.003780902 -0.001176526 -0.000119067 -0.000824219 -0.000793383 -0.002632463 -0.003915119 -0.001765643 -0.004289056 -0.000700144 0.004179550 0.000043884 -0.005252642 0.001540742 0.002093155 0.001481064 0.002138975 -0.001061262 -0.004764192 0.003202202 0.001473707 0.003756554 0.005392546 0.000382759 -0.000950464 -0.002930003 -0.000939137 -0.004524051 -0.002968800 0.000754558 0.004563798 -0.006039840 -0.000358330 -0.000203051 0.014660137 0.004874127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.053113549441 -885.053234362094 -0.000120812653 -885.053235743274 -0.000001381181 -885.053220499793 0.000015243481 -885.053224311640 -0.000003811847 -885.053221577089 0.000002734551 -885.053225889571 -0.000004312481 -885.053225961552 -0.000000071981 -885.053225962587 -0.000000001035 -885.053225962690 -0.000000000104 -885.053225962739 -0.000000000048 -885.053225963 11 8.803632660930e+02 -5.418243997073e+03 1.972259720704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760795 -9.969184 -9.947055 -9.916704 -9.914677 -9.912653 -9.911905 -9.911842 -9.910673 -9.909851 -9.906011 -9.904817 -9.904366 -9.903960 -9.902827 -9.901150 -9.899964 -9.897977 -9.897328 -9.896569 -9.896474 -9.890857 -0.936173 -0.783921 -0.775956 -0.767987 -0.725729 -0.695311 -0.685367 -0.677325 -0.670476 -0.663756 -0.643865 -0.608083 -0.575469 -0.550906 -0.547543 -0.536024 -0.527539 -0.521106 -0.503547 -0.470132 -0.452248 -0.442093 -0.433403 -0.423979 -0.410614 -0.407138 -0.400591 -0.395853 -0.395714 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-0.27419 1.17436 0.81399 0.75093 0.54571 0.78494 0.90653 0.92993 0.23238 0.08677 0.18991 1.17437 0.81406 0.74893 0.55951 0.78476 0.90253 0.93187 0.22992 0.09946 0.14263 1.17437 0.81397 0.75066 0.56615 0.91610 0.85326 0.84772 0.04199 0.21608 0.22221 1.17438 0.81401 0.75250 0.55096 0.92035 0.83455 0.85877 0.05576 0.20999 0.21200 1.17441 0.81414 0.75424 0.53213 0.77641 0.89661 0.93201 0.22007 0.04028 0.10352 1.17442 0.81416 0.75553 0.53302 0.77654 0.91671 0.90798 0.23323 0.15150 -0.03464 1.17440 0.81403 0.75278 0.55344 0.92186 0.76754 0.91974 0.08549 0.24947 0.17887 1.17440 0.81400 0.75382 0.56104 0.92421 0.75624 0.92989 0.04140 0.23954 0.19001 1.17441 0.81412 0.75426 0.52861 0.91389 0.84124 0.84929 0.04070 0.14821 0.17420 1.17441 0.81413 0.75403 0.53164 0.91520 0.84295 0.84654 0.02337 0.18614 0.14684 1.17442 0.81416 0.75503 0.53792 0.93130 0.83310 0.83780 0.14388 0.11412 0.09878 1.17441 0.81414 0.75486 0.51930 0.91912 0.76113 0.92444 0.02960 0.24669 0.09008 1.17442 0.81414 0.75478 0.52349 0.92194 0.75899 0.92342 0.01512 0.24850 0.09795 1.17442 0.81417 0.75463 0.53582 0.93564 0.76180 0.90527 0.14275 0.24100 -0.01896 0.51242 0.26250 0.50987 0.24887 0.51311 0.26246 0.51143 0.26832 0.51649 0.23542 0.51548 0.24616 0.51731 0.22819 0.51344 0.22208 0.51603 0.25644 0.51581 0.25727 0.51738 0.26709 0.51321 0.22576 0.51627 0.26033 0.51627 0.25929 0.51604 0.25635 0.51672 0.26167 0.51668 0.26192 0.51634 0.25920 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306670 0.110633 0.203341 -0.654755 0.219778 0.424239 -0.421237 0.525798 -0.415460 -0.388037 -0.402511 -0.383264 -0.243835 -0.228440 -0.417626 -0.384557 -0.238951 -0.235248 -0.240505 -0.233768 -0.232738 -0.246547 0.225079 0.241259 0.224422 0.220243 0.248087 0.238363 0.254503 0.264476 0.227534 0.226921 0.215528 0.261027 0.223393 0.224435 0.227612 0.221610 0.221404 0.224463 0.00000 1.11654356e-01 -6.44481701e-01 -1.61543362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2838 -1.6381 -0.4106 1.7125 -121.6047 -125.1357 -117.1080 4.5807 -1.4393 1.8204 -0.3219 -3.8529 4.1748 4.5807 -1.4393 1.8204 25.1347 -43.1767 1.1889 4.1593 18.7431 -3.9016 -11.3259 -15.8284 15.1125 7.1743 -4789.1007 -2326.4243 -1069.1713 79.7077 -144.8182 219.4781 17.5386 -99.6739 -18.8784 -1331.8248 -1028.0266 -548.6172 66.5684 -29.5003 15.8248 0 -885.053226 9.651E-9 8.973E-6 -0.2393153,-2.8645349,3.1038502,3.4056384,-1.0700503,1.3534586 C01 [X(C21H18O1)] 0.1116544 -0.6444817 -0.1615434 @ 0.000010378 -0.000000340 -0.000036615 -0.000015498 -0.000013556 0.000052984 0.000007537 0.000005076 -0.000007349 -0.000006183 0.000015588 -0.000023204 -0.000000178 -0.000005527 0.000001464 0.000010143 0.000016709 -0.000018371 -0.000003141 -0.000002298 0.000010285 0.000006302 -0.000004880 0.000011259 -0.000003693 0.000001139 0.000003206 -0.000002541 0.000003608 0.000006149 0.000001328 -0.000005614 -0.000009327 0.000012328 -0.000016046 0.000001272 -0.000004678 0.000000634 0.000008255 -0.000003767 0.000001856 0.000006788 -0.000000250 0.000004166 0.000001385 -0.000001433 0.000002786 0.000000803 -0.000007354 -0.000014666 -0.000002395 0.000004806 -0.000005460 -0.000010836 -0.000003276 0.000000005 -0.000004932 -0.000000361 0.000004106 0.000005273 0.000004285 0.000004254 0.000001080 0.000002162 0.000004024 0.000006270 -0.000005603 -0.000004079 0.000001474 0.000002896 -0.000001413 -0.000002392 0.000004310 0.000004105 0.000001699 0.000003495 0.000003406 -0.000000765 0.000001744 -0.000003374 0.000001764 -0.000000794 0.000004243 0.000005811 -0.000013904 -0.000005078 -0.000005789 0.000004437 0.000002467 -0.000009656 -0.000008257 -0.000001325 0.000005880 -0.000006220 0.000002332 0.000006742 -0.000002709 -0.000000781 0.000001835 0.000005834 0.000006176 -0.000000569 -0.000002316 -0.000006189 -0.000006250 0.000005251 -0.000006004 -0.000009125 -0.000000372 -0.000006812 -0.000012436 -0.000001898 0.000002370 0.000006180 0.000005296 0.000007586 0.000004419 0.000001894 0.000006809 0.000007737 268.22409999999985 AuxInfo=1/0/N:22,19,20,21,17,18,14,13,15,16,10,11,12,9,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s1s5;s4;s3;s5;s6;s6;s9;s10s13;s8;s8;s11;s12;s17s18;s15;s16;s20s21;s4;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000263123 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,19,20,21,17,18,14,13,15,16,10,11,12,9,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s1s5;s4;s3;s5;s6;s6;s9;s10s13;s8;s8;s11;s12;s17s18;s15;s16;s20s21;s4;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31342.inp" -scrdir="/scratch/" chk=000263123-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 000263123 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000057 0.036613 0.010562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.985522e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1680.5677819233 256 600 256 76 76 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 0 268.22409999999985 AuxInfo=1/0/N:22,19,20,21,17,18,14,13,15,16,10,11,12,9,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s1s5;s4;s3;s5;s6;s6;s9;s10s13;s8;s8;s11;s12;s17s18;s15;s16;s20s21;s4;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.504604 0.000000 2.368802 1.526237 0.000000 2.464246 1.561966 2.607348 0.000000 2.369546 2.405834 1.413913 3.653579 0.000000 2.475808 1.546796 2.574713 2.531738 3.388581 0.000000 1.482680 2.426057 2.387065 3.680280 1.515669 3.284708 0.000000 3.066436 2.616093 3.093965 1.520948 3.907933 3.934563 4.045701 0.000000 3.743824 2.657796 1.408019 3.277148 2.449032 3.440377 3.725640 3.582484 0.000000 3.743541 3.745269 2.454709 4.895825 1.406976 4.642735 2.648626 4.940128 2.850754 0.000000 3.736172 2.602214 3.009695 3.496469 3.931003 1.416230 4.228971 4.855617 3.370482 4.915865 0.000000 2.846713 2.548364 3.829174 3.221242 4.399526 1.419317 3.827862 4.636850 4.829309 5.717206 2.440495 0.000000 4.730693 3.904486 2.432880 4.613934 2.809970 4.677510 4.307511 4.676118 1.415901 2.457809 4.475734 6.054895 0.000000 4.731622 4.325086 2.815807 5.279552 2.429754 5.166512 3.892464 5.257755 2.457744 1.416721 5.134772 6.426339 1.415332 0.000000 4.349875 3.647978 3.716658 2.552124 4.652459 4.884465 5.141172 1.418449 3.669509 5.419660 5.518785 5.762351 4.588355 5.384200 0.000000 3.068711 3.303119 3.791109 2.561783 4.146592 4.699170 3.929342 1.420243 4.538304 5.136399 5.820116 5.167510 5.449245 5.710550 2.438351 0.000000 4.866082 3.895888 4.405968 4.678137 5.213582 2.458300 5.362295 6.121948 4.715782 6.145240 1.414325 2.819052 5.727723 6.362148 6.792276 7.073668 0.000000 4.219432 3.858773 5.000203 4.475359 5.573145 2.459866 5.049283 5.948627 5.847224 6.801071 2.821798 1.411240 7.029945 7.441975 6.990663 6.545297 2.441656 0.000000 5.067227 4.393019 5.239728 5.083753 5.922036 2.847676 5.713798 6.592174 5.806813 6.993164 2.452169 2.450138 6.897597 7.421361 7.444089 7.389869 1.412653 1.414974 0.000000 5.324638 4.866938 4.766033 3.857445 5.461259 6.209972 5.954852 2.465665 4.659380 6.017950 6.875662 7.057866 5.285188 5.932040 1.413507 2.823767 8.178152 8.330671 8.833622 0.000000 4.335504 4.609852 4.820315 3.860187 5.032301 6.061944 4.940592 2.461613 5.367683 5.759646 7.117253 6.577631 6.045158 6.226371 2.816002 1.412401 8.411093 7.957614 8.785514 2.442359 0.000000 5.322870 5.264448 5.241538 4.373537 5.630324 6.714518 5.872326 2.852730 5.425278 6.175995 7.580448 7.411243 5.976622 6.333070 2.448421 2.453116 8.904837 8.759499 9.435715 1.413366 1.414864 0.000000 3.408439 2.165227 2.952441 1.106672 4.235512 2.681319 4.516905 2.166429 3.194675 5.368220 3.239229 3.510426 4.582615 5.500280 2.634103 3.460756 4.338349 4.544471 4.893554 4.042344 4.621567 4.859570 0.000000 2.626941 2.149738 3.504867 1.106935 4.388386 2.701991 4.057696 2.171016 4.321385 5.721836 3.849394 2.867541 5.666614 6.253936 3.318283 2.819258 4.812564 4.069432 4.907683 4.522548 4.166521 4.866872 1.773142 0.000000 2.096174 3.287898 3.224122 4.278402 2.207148 4.294997 1.104493 4.314751 4.484814 2.998923 5.312568 4.706001 4.918350 4.322492 5.410828 3.835217 6.447255 5.954375 6.729384 5.999799 4.622341 5.662395 5.226076 4.590790 0.000000 2.134501 3.004818 3.058614 4.413322 2.189218 3.363337 1.110789 5.013039 4.348763 3.108852 4.186115 3.696188 4.874887 4.378089 6.136576 4.947005 5.104653 4.708492 5.335155 7.024668 6.007921 6.971940 5.168704 4.663838 1.804085 0.000000 4.286840 2.958200 2.184268 3.159150 3.447412 3.539250 4.569546 3.556556 1.096050 3.946656 3.299967 4.917337 2.182011 3.449502 3.402133 4.755271 4.558416 5.836637 5.693985 4.505419 5.596182 5.498135 2.717571 4.196518 5.359168 5.183747 0.000000 4.284323 4.587745 3.451606 5.777748 2.183635 5.446272 2.952673 5.757856 3.946732 1.096006 5.785343 6.377406 3.451078 2.184953 6.306415 5.735651 6.938201 7.436539 7.691705 6.785971 6.254214 6.763074 6.348500 6.517809 3.008071 3.235953 5.042580 0.000000 4.101207 2.826361 2.684935 3.694783 3.699850 2.181673 4.384334 4.847707 2.617275 4.455509 1.094768 3.437427 3.597577 4.401629 5.278225 5.908350 2.171408 3.916301 3.437994 6.579175 7.092439 7.388621 3.318758 4.313877 5.451882 4.467326 2.506261 5.405628 0.000000 2.498893 2.713279 4.122379 3.199361 4.517407 2.170542 3.642711 4.428966 5.285340 5.893483 3.428260 1.095066 6.502227 6.756528 5.703867 4.682438 3.913755 2.181393 3.444990 6.894165 6.072075 7.054801 3.764362 2.604631 4.320603 3.593002 5.455225 6.459363 4.337545 0.000000 5.762725 4.821461 3.426942 5.355704 3.905467 5.504331 5.401339 5.356078 2.178308 3.447391 5.119747 6.913194 1.095587 2.177871 5.005715 6.227924 6.280166 7.810749 7.543942 5.602252 6.715070 6.437853 5.149046 6.436781 5.997665 5.955543 2.508862 4.352035 4.127050 7.427461 0.000000 5.764635 5.419418 3.911500 6.351490 3.425098 6.229013 4.812367 6.239410 3.447127 2.179911 6.115003 7.481930 2.177778 1.095728 6.254760 6.631462 7.278354 8.457559 8.375090 6.652668 7.004912 7.018119 6.548596 7.336615 5.122986 5.228161 4.349499 2.514325 5.328084 7.818274 2.502918 0.000000 4.830708 3.817023 3.809323 2.751436 4.959845 4.817090 5.622213 2.178360 3.442126 5.682777 5.192760 5.801178 4.403836 5.438388 1.097679 3.434546 6.397868 6.900425 7.163749 2.175465 3.913648 3.439780 2.374560 3.585705 6.061976 6.532599 2.868642 6.666604 4.846969 5.933549 4.650039 6.297095 0.000000 2.515298 3.193055 3.919801 2.755795 4.065003 4.462582 3.452160 2.171434 4.937709 5.175651 5.734032 4.687533 5.880773 5.984752 3.427654 1.094619 6.906012 6.062993 7.051512 3.918364 2.181953 3.446918 3.812103 2.713812 3.272317 4.365529 5.265566 5.658281 5.987954 4.030437 6.771655 6.932960 4.335302 0.000000 5.829202 4.776132 5.048719 5.535154 5.867676 3.447301 6.200952 6.924990 5.103399 6.626914 2.176403 3.915106 5.958823 6.658283 7.444891 7.960070 1.096092 3.437036 2.178433 8.818763 9.255971 9.644267 5.063352 5.767452 7.302103 5.923712 4.868587 7.429718 2.493041 5.009710 6.355340 7.480622 6.930778 7.870668 0.000000 4.851085 4.722876 5.953737 5.228564 6.430123 3.449742 5.715405 6.651173 6.879231 7.684061 3.917850 2.174951 8.067670 8.418937 7.765183 7.110914 3.436592 1.096085 2.180401 9.069695 8.513152 9.404972 5.375568 4.638749 6.516055 5.309027 6.881576 8.244458 5.012308 2.511514 8.876163 9.434192 7.741623 6.519130 4.345526 0.000000 6.125316 5.488764 6.307723 6.136050 6.961476 3.943555 6.736044 7.651872 6.816064 7.983703 3.446082 3.444022 7.860064 8.385104 8.478699 8.453148 2.181303 2.183386 1.095879 9.876879 9.852706 10.501217 5.892746 5.905428 7.741265 6.275121 6.663283 8.649982 4.342313 4.352729 8.453834 9.301115 8.152870 8.094558 2.513463 2.515586 0.000000 6.323127 5.736739 5.498204 4.729320 6.246933 7.014465 6.894071 3.454635 5.139519 6.659071 7.530265 7.938351 5.615786 6.363672 2.178083 3.919873 8.810708 9.160897 9.556379 1.096129 3.438191 2.179935 4.719998 5.436787 6.969561 7.955628 4.864035 7.448477 7.125425 7.855693 5.726821 6.977463 2.500985 5.014460 9.357403 9.938242 10.576684 0.000000 4.796887 5.348675 5.584719 4.735880 5.572040 6.783463 5.281830 3.451288 6.251775 6.242018 7.922946 7.170317 6.847706 6.848100 3.912314 2.175559 9.196084 8.553829 9.480620 3.436803 1.096328 2.179323 5.588837 4.907040 4.750397 6.305165 6.580053 6.570695 7.956685 6.541152 7.564273 7.568190 5.009954 2.511310 10.084230 9.023118 10.540005 4.346073 0.000000 6.319319 6.329581 6.219888 5.469563 6.507570 7.796743 6.765791 3.948775 6.336459 6.910962 8.649669 8.490886 6.736953 7.017164 3.443206 3.446773 9.984822 9.845739 10.529617 2.181741 2.183623 1.096046 5.934230 5.941414 6.446590 7.871434 6.428309 7.410493 8.418727 8.104250 7.120014 7.587355 4.345993 4.354063 10.707930 10.476814 11.596449 2.515021 2.514171 0.000000 C21H18O 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 0 268.22409999999985 AuxInfo=1/0/N:22,19,20,21,17,18,14,13,15,16,10,11,12,9,4,7,8,5,6,3,2,1/E:(3,4)(5,6)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s2;s1s5;s4;s3;s5;s6;s6;s9;s10s13;s8;s8;s11;s12;s17s18;s15;s16;s20s21;s4;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4223581 0.2206990 0.1834465 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 72906 LenC2= 12827 LenP2D= 41433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.60D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -884.764626070021 -884.873814801673 -0.109188731652 -885.036727840909 -0.162913039237 -885.040465246987 -0.003737406077 -885.052499953853 -0.012034706866 -885.053156932223 -0.000656978370 -885.053199684623 -0.000042752401 -885.053208659448 -0.000008974825 -885.053206254111 0.000002405337 -885.053212509753 -0.000006255642 -885.053211413521 0.000001096232 -885.053212765329 -0.000001351808 -885.053212772921 -0.000000007592 -885.053212773523 -0.000000000602 -885.053212773747 -0.000000000225 -885.053212773761 -0.000000000014 -885.053212773810 -0.000000000049 -885.053212774 17 8.803633756326e+02 -5.418244271694e+03 1.972259901364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 1.37D-14 1.00D-09 XBig12= 4.03D+02 7.49D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 8.05D+01 1.52D+00. 120 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.36D-01 5.88D-02. 120 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.74D-05 6.46D-04. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.62D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.41D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.79D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.982 24.424 188.144 6.069 -20.496 198.540 418.164 57.961 338.582 15.260 -68.311 441.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6566.700S Tue Mar 6 23:16:35 2018 -18.76080 -9.96918 -9.94706 -9.91672 -9.91468 -9.91265 -9.91190 -9.91185 -9.91067 -9.90985 -9.90600 -9.90481 -9.90436 -9.90395 -9.90282 -9.90115 -9.89995 -9.89798 -9.89733 -9.89656 -9.89648 -9.89085 -0.93618 -0.78392 -0.77596 -0.76799 -0.72573 -0.69531 -0.68536 -0.67733 -0.67047 -0.66375 -0.64386 -0.60808 -0.57547 -0.55091 -0.54754 -0.53602 -0.52754 -0.52110 -0.50355 -0.47013 -0.45225 -0.44209 -0.43340 -0.42398 -0.41061 -0.40714 -0.40059 -0.39585 -0.39571 -0.38464 -0.37678 -0.37228 -0.36795 -0.36294 -0.36201 -0.34795 -0.33131 -0.32231 -0.32096 -0.31776 -0.30854 -0.30600 -0.30192 -0.29981 -0.28737 -0.28527 -0.27136 -0.22956 -0.22654 -0.22426 -0.22044 -0.21622 -0.20829 -0.20056 -0.04704 -0.03950 -0.03868 -0.03500 -0.02688 -0.02453 0.05131 0.07838 0.08437 0.09282 0.09654 0.09889 0.10360 0.11005 0.11525 0.12017 0.13024 0.13371 0.13648 0.14001 0.14215 0.14593 0.15026 0.16104 0.16476 0.17097 0.17167 0.17349 0.18063 0.19153 0.19694 0.20090 0.20401 0.20984 0.21781 0.22426 0.23128 0.23561 0.24375 0.24837 0.25476 0.25980 0.26944 0.27346 0.27967 0.28084 0.28636 0.29045 0.29343 0.30298 0.30623 0.31621 0.32579 0.32966 0.34197 0.34466 0.35227 0.35452 0.35747 0.36000 0.36170 0.36591 0.37082 0.37184 0.37450 0.38063 0.38470 0.38890 0.39737 0.40337 0.40602 0.40807 0.41379 0.41880 0.42266 0.42344 0.42953 0.43389 0.44993 0.45138 0.45423 0.46752 0.47034 0.47662 0.47946 0.49737 0.50345 0.51514 0.52128 0.52466 0.54071 0.54399 0.56179 0.58259 0.59161 0.59699 0.60648 0.61375 0.62309 0.62505 0.63125 0.64307 0.65136 0.65477 0.65789 0.68065 0.68845 0.69551 0.70877 0.73039 0.73244 0.74949 0.75032 0.77131 0.78349 0.81505 0.82981 0.89690 0.90240 0.91253 0.92118 0.92684 0.93200 0.93868 0.94046 0.95033 0.96877 0.97985 0.99054 1.01803 1.02582 1.04049 1.05088 1.06366 1.06715 1.08656 1.12646 1.12994 1.13513 1.14389 1.15645 1.18218 1.20155 1.20683 1.22229 1.25686 1.27035 1.29465 1.31422 1.32849 1.36638 1.39104 1.40991 1.44450 1.50899 1.51947 1.52502 1.78812 22.27792 22.36113 22.39999 22.52858 22.55002 22.56225 22.56490 22.57917 22.58363 22.59615 22.63549 22.66385 22.68417 22.68486 22.69417 22.70767 22.71454 22.74132 22.78404 22.79092 22.80940 41.58082 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.306602 0.110519 0.203329 -0.654723 0.219801 0.424401 -0.421390 0.525974 -0.415398 -0.388120 -0.402531 -0.383333 -0.243812 -0.228443 -0.417663 -0.384559 -0.238976 -0.235290 -0.240514 -0.233750 -0.232796 -0.246569 0.225102 0.241232 0.224452 0.220275 0.248066 0.238376 0.254536 0.264494 0.227527 0.226913 0.215541 0.260966 0.223403 0.224452 0.227609 0.221607 0.221416 0.224476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.306602 0.110519 0.203329 -0.188390 0.219801 0.424401 0.023337 0.525974 -0.167331 -0.149743 -0.147995 -0.118839 -0.016285 -0.001530 -0.202122 -0.123593 -0.015573 -0.010838 -0.012906 -0.012143 -0.011380 -0.022093 0.00000 -1.29916671e-01 6.46057140e-01 -1.41237651e-01 2.52982333e+02 2.44242500e+01 1.88144183e+02 6.06923529e+00 -2.04963320e+01 1.98539779e+02 -6.9551 -0.0003 0.0003 0.0005 5.9691 12.0672 25.3207 33.9503 38.2576 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 25.2353 33.6574 38.2117 54.9264 69.6432 84.8533 123.3856 164.5981 191.3496 230.7296 233.7831 249.8477 283.5676 320.9178 345.2581 403.3461 405.5537 423.6120 448.5349 453.6806 484.7521 506.4028 548.9645 568.7552 586.8780 616.2807 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