Gaussian 09 GINC-KIMIK2064 CBGUSER 000236208 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;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-19473.inp" -scrdir="/scratch/" chk=000236208.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 000236208 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 16 14 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 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 3 27 8 21 4 5 7 6 8 23 9 10 11 12 24 25 26 13 14 28 15 29 16 30 17 31 18 32 19 33 19 34 20 35 20 36 22 37 38 39 22 40 41 1.4305 0.9962 1.3615 1.3595 1.5692 1.5303 1.5305 1.515 1.5167 1.1268 1.402 1.4012 1.4041 1.4022 1.0922 1.0991 1.0991 1.4122 1.3976 1.0884 1.3976 1.0924 1.3976 1.0874 1.3969 1.0935 1.3947 1.0869 1.3985 1.0881 1.3982 1.0885 1.3982 1.0883 1.3986 1.0888 1.3996 1.0903 1.0878 1.0877 1.4017 1.0963 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 1 1 4 4 5 3 3 3 6 6 8 3 3 9 4 4 11 3 3 3 24 24 25 2 2 4 5 5 14 5 5 15 6 6 16 6 6 17 8 8 18 9 9 19 10 10 19 11 11 20 12 12 20 13 13 22 14 14 15 16 16 17 2 2 22 18 18 21 1 2 3 3 3 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 27 21 4 5 7 5 7 7 6 8 23 8 23 23 9 10 10 11 12 12 24 25 26 25 26 26 4 13 13 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 19 34 34 20 35 35 20 36 36 22 37 37 15 38 38 17 39 39 22 40 40 21 41 41 111.0523 118.7434 111.6901 109.8421 103.3909 110.4026 111.0963 110.2226 113.0142 114.3231 105.0103 108.7682 108.0982 107.2412 120.8339 119.7432 119.3923 119.108 121.3714 119.5172 112.5445 110.7582 110.0596 108.6607 108.1754 106.4202 118.6605 121.6 119.7319 120.2497 120.2545 119.4957 120.3064 119.4772 120.2147 120.1105 120.3784 119.511 120.1535 119.5332 120.3045 118.9893 120.4541 120.5551 120.1575 119.8789 119.9635 120.1291 119.8315 120.0392 120.2185 119.8126 119.9689 120.2457 119.7355 120.0187 119.6141 120.2159 120.17 119.7584 120.1089 120.1324 119.7544 120.1282 120.1174 122.6664 115.8145 121.5191 118.3857 120.9293 120.685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 21 21 8 8 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 8 8 23 23 3 3 6 6 23 23 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 2 2 4 4 5 5 28 28 5 5 29 29 6 6 30 30 6 6 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 2 2 40 40 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 3 3 3 8 8 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 4 5 7 4 13 22 40 6 8 23 6 8 23 6 8 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 2 13 2 13 2 13 14 28 14 28 15 29 15 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 20 35 20 35 20 36 20 36 22 37 22 37 15 38 15 38 14 38 14 38 17 39 17 39 16 39 16 39 21 41 21 41 18 41 18 41 -54.2099 68.6364 -173.7399 -179.3875 -0.3939 0.2819 -179.7772 -59.2909 65.8515 -176.8931 178.1829 -56.6747 60.5807 55.5813 -179.2764 -62.021 -172.2132 9.8109 -48.6105 133.4136 74.5012 -103.4747 -177.3556 60.7854 -56.6165 62.7071 -59.1519 -176.5538 -59.9985 178.1424 60.7405 -123.6869 56.9911 108.2179 -71.104 -7.9108 172.7673 -37.9331 143.054 89.4205 -89.5925 -153.901 27.0861 -178.8365 1.0182 -0.8536 179.0011 178.9274 -0.5897 0.9222 -178.595 -179.2823 0.8015 0.0524 -179.8638 179.3318 -1.7417 0.0126 178.9391 0.2466 -179.3046 179.2297 -0.3215 0.2469 -179.8505 -179.6089 0.2937 -0.3837 179.7971 179.1298 -0.6894 -0.0068 -179.979 179.9102 -0.062 -0.1236 179.7801 -179.0418 0.8619 0.0215 -179.967 179.5722 -0.4163 0.2984 -179.9002 -179.6041 0.1973 -0.2304 179.9683 179.5884 -0.213 -0.1037 179.9843 179.8684 -0.0436 0.169 -179.919 -179.7345 0.1775 -0.1294 179.8842 179.8592 -0.1273 -0.0215 179.965 -179.9591 0.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13204 LenP2D= 42538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.11D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00213 0.00343 0.00527 0.00922 0.01466 0.01494 0.01586 0.01956 0.02010 0.02052 0.02055 0.02072 0.02081 0.02085 0.02099 0.02103 0.02107 0.02111 0.02111 0.02112 0.02114 0.02115 0.02116 0.02117 0.02123 0.02126 0.02130 0.02161 0.02185 0.02200 0.03701 0.04890 0.05535 0.05809 0.05918 0.06295 0.06730 0.07821 0.08427 0.15235 0.15765 0.15830 0.15937 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16024 0.16040 0.16126 0.16276 0.16760 0.18480 0.19623 0.20900 0.21959 0.21996 0.22006 0.22015 0.22022 0.22685 0.23359 0.23615 0.24052 0.24920 0.25192 0.26796 0.28701 0.29698 0.30069 0.31171 0.31263 0.32624 0.33820 0.33961 0.34101 0.34587 0.34712 0.34776 0.34910 0.34964 0.34997 0.35018 0.35038 0.35051 0.35078 0.35104 0.35159 0.35206 0.35313 0.40515 0.41367 0.41727 0.41800 0.41979 0.42267 0.43680 0.44374 0.45219 0.45367 0.45544 0.45661 0.45801 0.45924 0.46087 0.46148 0.46762 0.47509 0.51691 0.52492 0.62323 RFO step: Lambda=-3.29636306D-08. 1 2 0.00083108 0.00000029 0.00000018 0.00000005 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 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 2.76550 1.93303 2.59613 2.57365 3.01456 2.93173 2.91335 2.90034 2.89185 2.08895 2.68380 2.67574 2.68100 2.68268 2.08795 2.08256 2.08458 2.67686 2.66858 2.07440 2.67142 2.06790 2.67026 2.07456 2.66901 2.06625 2.66577 2.06844 2.67319 2.07175 2.67058 2.07186 2.67087 2.07115 2.67291 2.07129 2.67255 2.06946 2.07111 2.07089 2.66533 2.06978 2.06732 1.84015 2.08505 1.91518 1.93688 1.84726 1.90516 1.94303 1.91610 1.98488 1.94916 1.85705 1.93978 1.86170 1.86282 2.11691 2.09919 2.06646 2.08119 2.13325 2.06875 1.95078 1.92131 1.89675 1.90555 1.89291 1.89554 2.05330 2.10797 2.12170 2.11096 2.09881 2.07331 2.10853 2.06343 2.11107 2.11333 2.08381 2.08602 2.10258 2.08886 2.09170 2.08792 2.08637 2.10889 2.09734 2.09131 2.09452 2.10090 2.08898 2.09329 2.09347 2.09286 2.09685 2.10394 2.08729 2.09196 2.08003 2.10071 2.10244 2.08206 2.09937 2.10173 2.08429 2.09903 2.09987 2.14217 2.02651 2.11451 2.06318 2.12068 2.09931 -0.71963 1.38739 -2.81797 -3.11585 0.00369 0.00605 -3.13364 -1.19095 1.02167 3.04800 2.96614 -1.10443 0.92190 0.84812 3.06074 -1.19611 -3.11602 0.06421 -1.00309 2.17714 1.13121 -1.97175 3.13100 1.01019 -1.06375 1.05095 -1.06986 3.13939 -1.06067 3.10170 1.02776 -1.91608 1.22434 2.14959 -0.99318 0.12545 -3.01732 -0.74380 2.42003 1.49312 -1.62624 -2.76661 0.39722 -3.11816 0.00772 -0.01450 3.11138 3.11894 -0.00392 0.01488 -3.10798 3.13598 0.00135 -0.00447 -3.13911 -3.13508 -0.00286 0.00534 3.13756 -0.00885 3.13466 3.10981 -0.02985 0.00361 3.13989 -3.12250 0.01378 -0.00442 -3.14012 3.11793 -0.01777 0.00149 -3.13967 3.13611 -0.00505 -0.00328 3.13556 -3.13547 0.00336 0.00438 -3.14079 -3.13916 -0.00115 0.00713 3.14100 -3.12914 0.00473 -0.00675 -3.14060 3.12894 -0.00492 0.00070 3.14108 -3.14133 -0.00094 0.00019 -3.14019 -3.13864 0.00417 0.00477 3.14143 -3.13324 0.00342 -0.01028 3.13617 3.12931 -0.00742 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00010 0.00007 0.00003 0.00009 -0.00011 0.00003 0.00014 -0.00021 0.00011 -0.00006 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00099 -0.00107 -0.00100 0.00028 -0.00019 -0.00003 0.00016 0.00048 0.00032 0.00047 0.00052 0.00036 0.00051 0.00052 0.00036 0.00051 0.00025 0.00031 0.00022 0.00028 0.00018 0.00024 -0.00067 -0.00054 -0.00047 -0.00070 -0.00057 -0.00050 -0.00063 -0.00050 -0.00043 -0.00075 -0.00048 -0.00071 -0.00044 -0.00064 -0.00037 0.00066 0.00113 0.00068 0.00116 0.00051 0.00098 -0.00002 -0.00008 -0.00008 -0.00014 0.00004 0.00012 0.00011 0.00018 0.00021 0.00018 -0.00005 -0.00008 -0.00020 -0.00036 0.00007 -0.00009 0.00025 0.00025 -0.00023 -0.00024 -0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00010 -0.00011 -0.00017 -0.00002 0.00004 0.00002 0.00008 -0.00003 -0.00002 0.00013 0.00015 -0.00011 -0.00009 -0.00011 -0.00009 0.00010 0.00006 0.00012 0.00009 -0.00007 -0.00004 0.00000 0.00003 0.00006 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 -0.00009 -0.00005 -0.00011 -0.00006 0.00017 0.00012 -0.00003 -0.00008 2.76558 1.93314 2.59604 2.57366 3.01433 2.93177 2.91335 2.90042 2.89187 2.08896 2.68381 2.67573 2.68096 2.68273 2.08797 2.08258 2.08457 2.67690 2.66862 2.07439 2.67139 2.06792 2.67031 2.07457 2.66900 2.06625 2.66576 2.06844 2.67317 2.07175 2.67062 2.07187 2.67085 2.07116 2.67296 2.07129 2.67258 2.06947 2.07112 2.07090 2.66533 2.06977 2.06733 1.83985 2.08510 1.91520 1.93688 1.84729 1.90509 1.94302 1.91615 1.98502 1.94919 1.85712 1.93956 1.86162 1.86289 2.11681 2.09926 2.06649 2.08128 2.13313 2.06877 1.95092 1.92110 1.89686 1.90549 1.89294 1.89554 2.05331 2.10796 2.12168 2.11096 2.09880 2.07332 2.10851 2.06346 2.11106 2.11331 2.08383 2.08602 2.10258 2.08886 2.09171 2.08788 2.08641 2.10889 2.09730 2.09132 2.09455 2.10090 2.08903 2.09324 2.09347 2.09288 2.09683 2.10392 2.08733 2.09193 2.08006 2.10071 2.10241 2.08208 2.09941 2.10167 2.08430 2.09901 2.09987 2.14213 2.02652 2.11453 2.06317 2.12066 2.09934 -0.72062 1.38631 -2.81897 -3.11557 0.00351 0.00602 -3.13348 -1.19046 1.02199 3.04847 2.96666 -1.10407 0.92241 0.84864 3.06110 -1.19561 -3.11577 0.06452 -1.00287 2.17742 1.13139 -1.97150 3.13034 1.00966 -1.06422 1.05026 -1.07042 3.13889 -1.06130 3.10121 1.02733 -1.91682 1.22386 2.14888 -0.99362 0.12481 -3.01769 -0.74314 2.42116 1.49380 -1.62508 -2.76610 0.39820 -3.11818 0.00764 -0.01458 3.11124 3.11899 -0.00380 0.01499 -3.10780 3.13620 0.00153 -0.00452 -3.13919 -3.13527 -0.00323 0.00542 3.13746 -0.00860 3.13492 3.10958 -0.03009 0.00359 3.13984 -3.12246 0.01380 -0.00445 -3.14022 3.11782 -0.01795 0.00147 -3.13964 3.13613 -0.00497 -0.00331 3.13554 -3.13534 0.00351 0.00427 -3.14088 -3.13927 -0.00124 0.00723 3.14106 -3.12901 0.00482 -0.00682 -3.14064 3.12893 -0.00489 0.00076 3.14112 -3.14132 -0.00097 0.00016 -3.14020 -3.13869 0.00414 0.00468 3.14139 -3.13335 0.00336 -0.01012 3.13630 3.12928 -0.00750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.004096 0.000831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.720167e-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 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 3 27 8 21 4 5 7 6 8 23 9 10 11 12 24 25 26 13 14 28 15 29 16 30 17 31 18 32 19 33 19 34 20 35 20 36 22 37 38 39 22 40 41 1.4634 1.0229 1.3738 1.3619 1.5952 1.5514 1.5417 1.5348 1.5303 1.1054 1.4202 1.4159 1.4187 1.4196 1.1049 1.102 1.1031 1.4165 1.4122 1.0977 1.4137 1.0943 1.413 1.0978 1.4124 1.0934 1.4107 1.0946 1.4146 1.0963 1.4132 1.0964 1.4134 1.096 1.4144 1.0961 1.4143 1.0951 1.096 1.0959 1.4104 1.0953 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 8 1 1 1 4 4 5 3 3 3 6 6 8 3 3 9 4 4 11 3 3 3 24 24 25 2 2 4 5 5 14 5 5 15 6 6 16 6 6 17 8 8 18 9 9 19 10 10 19 11 11 20 12 12 20 13 13 22 14 14 15 16 16 17 2 2 22 18 18 21 1 2 3 3 3 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 27 21 4 5 7 5 7 7 6 8 23 8 23 23 9 10 10 11 12 12 24 25 26 25 26 26 4 13 13 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 19 33 33 19 34 34 20 35 35 20 36 36 22 37 37 15 38 38 17 39 39 22 40 40 21 41 41 105.4329 119.4644 109.7318 110.9753 105.8403 109.1579 111.3277 109.7844 113.7253 111.6787 106.401 111.1412 106.6677 106.7316 121.2899 120.2746 118.3997 119.2435 122.2261 118.5304 111.7716 110.0828 108.6756 109.1801 108.4556 108.6066 117.6453 120.7778 121.5644 120.9494 120.2529 118.7918 120.8099 118.2261 120.9552 121.0851 119.3937 119.52 120.4692 119.6829 119.8457 119.6289 119.5404 120.8306 120.1685 119.8235 120.0073 120.3725 119.6898 119.9368 119.9472 119.912 120.1408 120.5468 119.5926 119.8603 119.1768 120.362 120.4608 119.2934 120.2851 120.42 119.4208 120.2657 120.3135 122.7371 116.1105 121.1524 118.2117 121.5062 120.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 21 21 8 8 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 5 5 5 3 3 8 8 23 23 3 3 6 6 23 23 3 3 10 10 3 3 9 9 4 4 12 12 4 4 11 11 2 2 4 4 5 5 28 28 5 5 29 29 6 6 30 30 6 6 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 2 2 40 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 3 3 3 8 8 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 4 5 7 4 13 22 40 6 8 23 6 8 23 6 8 23 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 11 12 11 12 11 12 2 13 2 13 2 13 14 28 14 28 15 29 15 29 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 20 35 20 35 20 36 20 36 22 37 22 37 15 38 15 38 14 38 14 38 17 39 17 39 16 39 16 39 21 41 21 41 18 41 18 -41.2318 79.4915 -161.4576 -178.5249 0.2116 0.3464 -179.5445 -68.2363 58.5375 174.6378 169.9472 -63.2791 52.8212 48.5938 175.3675 -68.5322 -178.5345 3.6791 -57.4726 124.741 64.8135 -112.9729 179.3933 57.8799 -60.9482 60.2152 -61.2982 179.8737 -60.772 177.7146 58.8865 -109.7832 70.1493 123.1625 -56.905 7.1877 -172.8799 -42.6164 138.6576 85.5493 -93.1767 -158.5152 22.7589 -178.6575 0.4424 -0.8307 178.2691 178.7022 -0.2246 0.8526 -178.0742 179.6786 0.0773 -0.2564 -179.8577 -179.6267 -0.1641 0.3062 179.7688 -0.5073 179.6031 178.1791 -1.7105 0.2067 179.9023 -178.906 0.7896 -0.2532 -179.9157 178.6442 -1.0182 0.0851 -179.8901 179.6859 -0.2893 -0.1877 179.6544 -179.6494 0.1927 0.251 -179.954 -179.8609 -0.0659 0.4088 179.9661 -179.2863 0.2711 -0.3866 -179.9434 179.2749 -0.2818 0.0402 179.9708 -179.9847 -0.0541 0.0111 -179.9195 -179.8306 0.2388 0.2732 179.9909 -179.5216 0.1961 -0.5892 179.6896 179.2964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.845332 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13225 0.85951 0.93476 0.92288 1.32611 1.11753 1.03127 0.51532 0.31829 0.30675 1.15966 0.83035 0.87421 0.77262 0.85953 1.01223 1.07963 0.26037 0.07474 0.18123 1.17444 0.81377 0.73650 0.56571 0.89135 0.89634 0.73468 -0.00335 0.05770 -0.00986 1.17424 0.81381 0.71308 0.73733 0.88110 0.86323 0.91175 0.05142 0.06926 0.20803 1.17438 0.81378 0.75498 0.41604 0.90854 0.76355 0.92741 -0.16828 0.19373 -0.23674 1.17436 0.81381 0.75264 0.39806 0.89368 0.78062 0.92628 -0.17053 0.19881 -0.28824 1.17420 0.81415 0.72609 0.70453 0.93644 0.86317 0.93163 0.23430 0.15105 0.22507 1.17443 0.81382 0.76777 0.38493 0.75801 0.91794 0.87661 0.17611 -0.07988 -0.05462 1.17432 0.81398 0.75034 0.52847 0.93331 0.77672 0.93088 0.08836 0.24983 0.14477 1.17435 0.81399 0.75043 0.55132 0.92288 0.75635 0.95128 0.04552 0.23693 0.22508 1.17436 0.81400 0.75159 0.54170 0.92892 0.77839 0.92479 0.09900 0.24483 0.21471 1.17435 0.81394 0.75415 0.53610 0.93704 0.76016 0.93342 0.03427 0.22207 0.14936 1.17434 0.81401 0.75468 0.52266 0.78244 0.91865 0.93469 0.21727 0.02672 0.18679 1.17438 0.81409 0.75393 0.52177 0.92449 0.75964 0.93966 0.00223 0.24624 0.12823 1.17439 0.81410 0.75493 0.51505 0.93294 0.75589 0.93256 0.05628 0.24731 0.04896 1.17438 0.81411 0.75454 0.51230 0.92816 0.76796 0.92787 0.04239 0.24106 0.07011 1.17438 0.81407 0.75420 0.52565 0.92825 0.76272 0.93250 0.01067 0.23951 0.12289 1.17441 0.81410 0.76036 0.50528 0.74961 0.92574 0.93691 0.20409 0.04663 0.06841 1.17438 0.81414 0.75478 0.52317 0.94018 0.76387 0.91890 0.14064 0.24398 -0.02490 1.17439 0.81413 0.75498 0.52419 0.94209 0.76736 0.91237 0.14383 0.23260 -0.01468 1.17441 0.81411 0.76966 0.49244 0.76458 0.86354 0.96032 0.20727 0.15384 0.17229 1.17436 0.81415 0.75585 0.50820 0.78100 0.93747 0.91183 0.22800 0.14607 -0.07430 0.50943 0.28838 0.51674 0.27613 0.51036 0.23812 0.51027 0.24468 0.46786 0.17273 0.52254 0.26247 0.51354 0.21835 0.52208 0.24893 0.51183 0.24349 0.51815 0.24161 0.52062 0.25338 0.52017 0.25243 0.52034 0.25411 0.51974 0.25270 0.51746 0.24251 0.52008 0.25087 0.52000 0.25011 0.51670 0.24134 0.51668 0.24644 0.3649 -2.9706 2.5131 3.9081 -123.2163 -123.5626 -118.5984 -3.8673 -1.4812 3.5207 -1.4239 -1.7702 3.1940 -3.8673 -1.4812 3.5207 -4.9926 -77.8478 5.4538 12.4798 8.5837 -10.1388 2.1651 -17.2536 6.6692 -1.6646 -4727.1158 -2171.9279 -964.2975 -93.0177 23.6567 -159.9469 56.0688 6.0548 105.8629 -1397.4790 -950.6353 -540.4608 60.4808 -7.7789 -21.0812 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 0 270.22009999999983 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646264 0.000000 1.463440 2.936756 0.000000 2.502556 2.485989 1.595234 0.000000 2.484744 3.419081 1.551404 2.564368 0.000000 3.124659 3.265772 2.621175 1.534793 3.947859 0.000000 2.397937 4.390653 1.541681 2.590460 2.530371 3.009920 0.000000 2.986955 1.373811 2.586533 1.530302 3.069666 2.528163 3.944732 0.000000 3.816817 4.392022 2.590847 3.112427 1.420204 4.500335 3.159070 3.680403 0.000000 2.794032 3.669187 2.574227 3.693689 1.415940 5.047890 3.571035 3.791662 2.436131 0.000000 4.379077 4.589788 3.622747 2.548693 4.823125 1.418725 3.558333 3.637299 5.038413 6.085784 0.000000 3.170107 3.304093 3.315160 2.587400 4.763072 1.419612 3.729262 3.113588 5.592183 5.608306 2.439670 0.000000 4.384654 2.426014 3.811379 2.572510 3.980137 3.417600 5.084104 1.416532 4.177899 4.700550 4.169148 4.126947 0.000000 4.946161 5.334577 3.892321 4.437176 2.464543 5.875377 4.452700 4.735854 1.412152 2.820160 6.399852 6.945924 5.012263 0.000000 4.205936 4.755613 3.880822 4.862953 2.460437 6.305443 4.754276 4.822404 2.815755 1.413653 7.254789 6.959249 5.455549 2.440181 0.000000 5.365192 5.624630 4.833782 3.859767 6.147242 2.465681 4.582910 4.824731 6.420844 7.365981 1.413042 2.826583 5.321610 7.791153 8.588466 0.000000 4.427879 4.630259 4.602731 3.880227 6.096391 2.458355 4.712067 4.438548 6.860948 6.972878 2.813570 1.412379 5.285132 8.243037 8.337103 2.441774 0.000000 5.254631 2.817322 4.943453 3.859659 4.970023 4.626071 6.330755 2.443833 5.235499 5.383092 5.444923 5.062501 1.410663 5.846269 5.978188 6.480395 6.159465 0.000000 5.108983 5.492780 4.404577 5.171868 2.853438 6.661786 5.122283 5.228810 2.450107 2.452716 7.396304 7.545878 5.596560 1.414590 1.413208 8.781732 8.905366 6.194180 0.000000 5.389295 5.645576 5.239674 4.385486 6.694860 2.851115 5.082088 5.154695 7.222740 7.754694 2.447089 2.454815 5.801948 8.620588 9.072230 1.413366 1.414441 6.797863 9.462615 0.000000 3.869597 1.361915 4.249181 3.747093 4.481736 4.464940 5.734206 2.362796 5.359962 4.466074 5.726566 4.372631 2.768746 6.083616 5.310843 6.688964 5.569485 2.423914 6.064575 6.626193 0.000000 5.051314 2.433456 5.130001 4.329809 5.191238 5.066873 6.615337 2.800434 5.766247 5.287970 6.129903 5.171839 2.436242 6.350944 5.918528 7.101960 6.290101 1.414255 6.421988 7.175922 1.410433 0.000000 3.420201 3.343565 2.182331 1.105426 2.689489 2.133259 2.857202 2.130210 2.685935 3.998093 2.555249 3.448736 2.632346 3.976189 4.958909 3.966508 4.589291 4.028613 4.957334 4.802684 4.473853 4.793049 0.000000 3.383920 5.011939 2.204807 2.855802 2.802635 3.305353 1.104895 4.295348 2.898361 4.034288 3.464915 4.314104 5.207629 4.161501 5.020433 4.542597 5.215407 6.541559 5.081483 5.319396 6.332961 7.036963 2.684675 0.000000 2.623767 4.607436 2.181301 2.837884 3.493000 2.663853 1.102043 4.223667 4.181750 4.476115 3.125849 3.124712 5.407084 5.517387 5.744316 3.884553 3.877851 6.650023 6.189893 4.214336 5.964551 6.895708 3.268260 1.798715 0.000000 2.628573 4.980259 2.163970 3.540077 2.739180 4.042517 1.103114 4.741754 3.455416 3.431475 4.639254 4.584322 5.931672 4.542218 4.523890 5.588317 5.538347 7.100000 4.999106 5.988412 6.274002 7.255906 3.835129 1.791462 1.790846 0.000000 1.022917 1.719503 1.996180 2.484374 2.792554 3.176880 3.255041 2.411911 4.098937 2.950441 4.554915 3.093126 3.786258 5.152605 4.293794 5.549195 4.422822 4.465412 5.237574 5.499508 2.871196 4.110024 3.488501 4.135344 3.450958 3.606735 0.000000 4.220093 4.748918 2.804546 2.951276 2.189263 4.142914 3.068299 3.779141 1.097723 3.437520 4.388412 5.400369 4.146556 2.166186 3.913168 5.751680 6.553690 5.362414 3.435920 6.709869 5.791782 6.098010 2.205522 2.482940 3.979603 3.596259 4.546270 0.000000 2.356125 3.462725 2.741481 3.940414 2.160550 5.113943 3.756503 3.946128 3.421209 1.094287 6.296443 5.395871 5.029346 3.914143 2.187983 7.472563 6.726980 5.604968 3.449171 7.662606 4.213041 5.257827 4.502958 4.467551 4.479842 3.524575 2.458825 4.334592 0.000000 4.829833 5.026828 3.780770 2.734237 4.707964 2.178724 3.637636 3.878958 4.609805 6.070886 1.097812 3.435494 4.197332 5.896153 7.099098 2.174988 3.911366 5.548279 7.032480 3.438783 6.152455 6.417030 2.275467 3.219679 3.464241 4.716262 5.053830 3.785645 6.465014 0.000000 2.664644 2.689652 3.243093 2.801271 4.602424 2.179031 3.931815 2.963370 5.637169 5.193354 3.433181 1.093414 4.126796 6.914027 6.556846 3.919967 2.174276 4.865875 7.315257 3.442621 3.681552 4.685382 3.840279 4.704851 3.461725 4.621098 2.380020 5.657122 4.806497 4.342519 0.000000 4.985441 3.408701 4.133998 2.779772 4.259638 3.526673 5.189157 2.175673 4.122321 5.189297 3.910693 4.496923 1.094571 4.943433 5.863565 5.080358 5.541385 2.184201 5.760380 5.795750 3.862885 3.436677 2.410046 5.083755 5.529218 6.110316 4.556569 3.836911 5.678656 3.691335 4.736389 0.000000 5.932605 6.212096 4.765981 5.128008 3.453869 6.501321 5.176152 5.463530 2.176236 3.916438 6.833329 7.681478 5.532670 1.096324 3.435964 8.209510 8.925740 6.367282 2.180409 9.165883 6.926561 7.035413 4.471966 4.683285 6.219865 5.318557 6.145067 2.486138 5.010319 6.177780 7.755630 5.269743 0.000000 4.810105 5.309716 4.749696 5.775212 3.448968 7.183513 5.633933 5.597204 3.912093 2.176193 8.215228 7.703488 6.235270 3.435763 1.096382 9.521615 9.080559 6.582193 2.178455 9.912298 5.683587 6.328900 5.969844 5.998401 6.575961 5.290997 4.829160 5.009471 2.519657 8.124581 7.182631 6.744063 4.345239 0.000000 6.349640 6.628227 5.693587 4.726084 6.919067 3.454648 5.292645 5.727090 7.021326 8.205150 2.177727 3.922567 6.077858 8.349980 9.369438 1.096005 3.437930 7.251481 9.440792 2.180477 7.677145 7.992168 4.633205 5.066281 4.629214 6.280441 6.579701 6.230251 8.392799 2.500519 5.015959 5.675730 8.650242 10.344261 0.000000 4.899685 5.082336 5.344669 4.759039 6.841780 3.447534 5.492117 5.145569 7.729991 7.572686 3.909636 2.173748 6.025482 9.092962 8.959992 3.435937 1.096080 6.740244 9.648483 2.178491 5.879755 6.677722 5.566346 6.112914 4.619582 6.202287 4.830610 7.511623 7.186454 5.007432 2.497817 6.401783 9.835545 9.616384 4.345698 0.000000 6.316065 3.912423 5.902897 4.748788 5.831789 5.463126 7.239806 3.440283 5.899740 6.265975 6.103159 5.969280 2.179665 6.374535 6.714596 7.091807 6.974458 1.095109 6.766776 7.487878 3.425144 2.183957 4.738122 7.341912 7.577469 8.038080 5.551542 5.950125 6.574868 6.097796 5.861568 2.525174 6.747183 7.311347 7.759697 7.572972 0.000000 6.171178 6.449083 5.500540 6.230770 3.949423 7.730813 6.179661 6.208490 3.444315 3.447341 8.432685 8.626837 6.448885 2.183109 2.183305 9.826166 9.990842 6.923502 1.095985 10.537786 6.892717 7.144816 5.963472 6.087302 7.257885 6.003458 6.268861 4.339237 4.358965 8.016654 8.381854 6.578718 2.515588 2.515296 10.454838 10.732911 7.391199 0.000000 6.385237 6.658813 6.299882 5.481327 7.770618 3.946982 6.049639 6.216874 8.292502 8.818978 3.442010 3.447794 6.814544 9.692376 10.147879 2.181701 2.183181 7.750493 10.546404 1.095869 7.578449 8.107691 5.874771 6.269238 5.117023 6.905573 6.504193 7.750150 8.691722 4.345297 4.347068 6.786203 10.217444 10.977308 2.516030 2.513292 8.394823 11.622521 0.000000 4.137751 2.089841 4.825601 4.575713 5.061977 5.209264 6.273293 3.331608 6.087724 4.791534 6.542049 4.887049 3.863121 6.752983 5.609870 7.424460 6.012733 3.430317 6.544749 7.200327 1.095280 2.187985 5.399807 6.994884 6.461832 6.680123 3.124959 6.624042 4.314542 7.054303 4.016942 4.956758 7.664626 5.795436 8.455996 6.148138 4.352440 7.332264 8.102436 0.000000 6.003278 3.413450 6.175633 5.422565 6.163366 6.118604 7.675940 3.893801 6.726575 6.114393 7.169292 6.127649 3.439921 7.187595 6.616348 8.083809 7.172957 2.194077 7.136432 8.089285 2.177662 1.093979 5.874331 8.116519 7.954123 8.276877 5.027432 7.105811 6.032612 7.468051 5.583290 4.361017 7.847797 6.895781 8.965354 7.464682 2.541149 7.759746 8.972854 2.528698 0.000000 0.4172097 0.2237917 0.1796287 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= 248 250 251 251 251 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13148 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 250 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.930952282364 -902.048305781599 -0.117353499235 -902.250127100114 -0.201821318515 -902.262460347539 -0.012333247426 -902.274404294379 -0.011943946840 -902.276469439232 -0.002065144852 -902.276509327424 -0.000039888192 -902.276520634485 -0.000011307061 -902.276577464399 -0.000056829914 -902.276583893315 -0.000006428917 -902.276582572869 0.000001320446 -902.276584130214 -0.000001557345 -902.276584141090 -0.000000010876 -902.276584141407 -0.000000000317 -902.276584141488 -0.000000000080 -902.276584141471 0.000000000017 -902.276584141 16 8.984589886398e+02 -5.576352672711e+03 2.036828004806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 1.43565310e-01 -1.16872552e+00 9.88735643e-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 8 7 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 1 -0.005462052 -0.000083804 -0.027980472 0.001073669 0.004047851 -0.008444312 0.003670357 0.000603136 0.005098921 0.004552533 0.007406900 0.012461815 -0.009050529 0.000647081 -0.000042340 0.007102867 0.003210194 0.006430182 -0.004649674 0.007091946 -0.001404950 0.003517489 0.003307577 0.004324029 -0.001169390 0.000475738 0.004358275 -0.001021598 -0.000485484 -0.009812437 -0.000306735 0.000174525 0.002029794 0.003791065 -0.005334884 -0.011577685 -0.000892517 0.003878124 -0.001026610 0.002225510 0.000671885 0.009459042 0.005641855 -0.000471051 -0.006103787 -0.006432941 0.002053519 0.008580265 -0.003195782 -0.001410680 -0.007943675 -0.000534127 -0.006871034 0.009745542 0.010724125 -0.000753133 0.001759734 -0.010327144 0.000814341 -0.001154737 0.000244032 0.000820854 -0.007251540 0.002505504 -0.005955056 -0.005386477 -0.005238752 -0.005550658 -0.010668985 0.001908813 0.001598754 0.007799753 -0.003122971 -0.001942386 0.000284165 0.004069004 -0.000437877 -0.001431211 0.002157637 -0.005969650 0.008404231 -0.002371018 0.000871960 0.004667396 -0.001208261 0.000429559 -0.000159365 0.003725839 0.001213123 0.005477537 -0.002555109 -0.000033900 0.001680329 -0.001146594 0.003250197 0.004010039 0.002011191 0.000226145 0.005203620 0.003540689 -0.000388255 -0.003882000 -0.003424653 0.001171071 0.004091942 -0.002069733 -0.000705335 -0.004363672 0.000149917 -0.002164476 0.002850660 0.005549647 -0.000335101 0.001174396 -0.005731534 0.000357399 -0.000457603 0.000127486 -0.000541880 0.000690925 0.001621888 -0.004887238 -0.001490734 0.027980472 0.005224058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.288135828025 -902.288162135755 -0.000026307730 -902.288162725984 -0.000000590228 -902.288203810971 -0.000041084987 -902.288208925883 -0.000005114912 -902.288206353749 0.000002572134 -902.288209414222 -0.000003060473 -902.288209490551 -0.000000076328 -902.288209490998 -0.000000000447 -902.288209491104 -0.000000000106 -902.288209491098 0.000000000005 -902.288209491 11 8.975777452282e+02 -5.536880166412e+03 2.017582493530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.717887 -14.021317 -9.963351 -9.955710 -9.955183 -9.939662 -9.931385 -9.929042 -9.919483 -9.913912 -9.903288 -9.902598 -9.902589 -9.902146 -9.900961 -9.900173 -9.898610 -9.898253 -9.897483 -9.896251 -9.890329 -9.868664 -0.903832 -0.880016 -0.776807 -0.767315 -0.746299 -0.736879 -0.698755 -0.680951 -0.669323 -0.664743 -0.644666 -0.626070 -0.589757 -0.567452 -0.552130 -0.541324 -0.536595 -0.521571 -0.499293 -0.477670 -0.461427 -0.454802 -0.452464 -0.435150 -0.419533 -0.407261 -0.404464 -0.400352 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0.458669 0.465663 0.473808 0.476222 0.486816 0.498963 0.502029 0.518673 0.524277 0.541421 0.548645 0.561313 0.570852 0.578094 0.580764 0.590218 0.598242 0.609526 0.617611 0.621811 0.625364 0.634362 0.646101 0.649829 0.657909 0.675035 0.684226 0.689569 0.719179 0.722774 0.732942 0.759622 0.777542 0.813212 0.832049 0.845980 0.856598 0.881311 0.892894 0.898578 0.905126 0.913331 0.927080 0.930765 0.931556 0.947641 0.964330 0.985766 0.995090 1.009330 1.036189 1.053103 1.056284 1.056743 1.085456 1.107340 1.121587 1.124090 1.143633 1.156733 1.164688 1.168976 1.191754 1.202414 1.210224 1.237628 1.260837 1.291303 1.304553 1.315369 1.341299 1.380581 1.406562 1.455139 1.457733 1.513414 1.525763 1.542204 1.834998 22.286707 22.363003 22.391708 22.489810 22.534878 22.553711 22.564295 22.568205 22.587561 22.619602 22.640756 22.662351 22.672727 22.690515 22.698941 22.707563 22.732041 22.740433 22.791460 22.793173 31.551779 41.612873 29.116831 22.044998 15.954844 15.960730 15.955318 15.955784 15.955284 15.953882 15.955051 15.954938 15.955614 15.954611 15.954227 15.956192 15.955674 15.955667 15.954493 15.956150 15.955985 15.954214 15.954456 15.954905 2.230059 2.009524 1.502147 1.505348 1.700627 1.578170 1.626928 1.611224 1.605994 1.611242 1.607706 1.515789 1.559961 1.586341 1.506247 1.440446 1.449895 1.475446 1.405764 1.112087 1.206101 1.208442 1.206151 1.339639 1.366662 1.336701 1.249578 1.354393 1.339084 1.232197 1.197170 1.348635 1.273447 1.205937 1.252532 1.275034 1.376346 1.270941 1.232587 1.062329 1.191664 1.181227 1.402340 1.377276 1.382103 1.455787 1.385404 1.778620 1.274390 1.404152 1.317213 1.182887 1.394922 1.612247 2.203941 1.608000 1.461647 1.446998 1.382731 1.388889 1.460201 1.591894 1.534746 1.204655 1.594320 1.199259 1.556475 1.261744 1.343815 1.318344 1.348936 1.424773 1.176604 1.134947 1.240440 1.159235 1.322632 1.462489 1.342377 1.300022 1.301829 1.244424 1.389737 1.410237 1.443835 1.513363 1.526252 1.235019 1.001765 1.173056 1.285286 1.209026 1.212868 1.369055 1.172192 1.361907 1.506977 1.367085 1.505927 1.413160 1.460765 1.439891 1.531496 1.438383 1.492121 1.364935 1.406820 1.555108 1.668363 1.450173 1.981404 1.556230 1.669254 1.922978 1.749721 1.740182 1.612091 1.925408 1.711017 1.589453 2.025936 1.794390 1.741929 1.668219 1.820171 1.972772 2.053679 1.739739 1.860346 1.894460 1.729307 2.087597 2.031323 2.010763 2.060003 2.238398 2.056248 2.333720 1.916074 1.874745 1.895911 1.952991 1.974514 1.742268 2.022422 2.181256 2.220967 1.949259 2.517429 2.385495 2.203935 2.427597 2.252132 2.394554 2.184972 2.745580 2.839684 2.085338 2.466104 2.109055 1.920193 2.272023 2.009800 2.772686 2.309599 2.815217 2.265331 2.469498 2.450072 2.679966 2.521848 2.624603 2.767254 2.835044 2.741741 2.837454 2.934357 2.909890 2.862799 2.861904 2.854490 2.940735 2.900601 2.907621 2.953032 2.979559 2.987673 2.983239 2.939861 2.702893 2.835858 2.816950 2.667008 2.657184 2.739493 2.603157 2.679941 2.658388 2.728914 2.682508 2.851818 2.818044 2.985593 2.775338 2.841769 3.072452 2.823071 2.999460 3.259765 2.998703 3.217402 3.025277 3.770008 5.139197 57.410114 57.406258 57.405943 57.407909 57.410813 57.407229 57.406020 57.406433 57.403397 57.395450 57.398154 57.393044 57.398697 57.397733 57.397939 57.400325 57.385541 57.391694 57.384013 57.383997 80.069687 105.844211 8.975777452282D+02 PT9300.100S 2017-12-16T12:16:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N 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 H -0.464662 -0.104556 0.142718 -0.423247 0.452618 0.520521 -0.760624 0.264872 -0.390979 -0.428129 -0.472277 -0.314861 -0.332238 -0.264637 -0.232405 -0.232872 -0.264839 -0.185534 -0.249143 -0.251272 -0.372470 -0.182620 0.202187 0.207134 0.251519 0.245051 0.359413 0.214989 0.268106 0.228989 0.244679 0.240244 0.225999 0.227397 0.225552 0.227562 0.240036 0.229055 0.229882 0.241960 0.236879 0.00000 -9.93966 -9.93138 -9.92904 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85944 0.93881 0.93043 1.32153 1.10566 1.01955 0.52782 0.29214 0.32831 1.15964 0.83041 0.86614 0.79721 0.87191 1.02125 1.06410 0.29301 0.13698 0.14857 1.17451 0.81379 0.73361 0.58471 0.87393 0.88064 0.73363 0.01790 0.05329 0.01368 1.17427 0.81382 0.71363 0.74385 0.86936 0.85381 0.91899 0.05495 0.08615 0.23656 1.17443 0.81382 0.75405 0.43375 0.90162 0.76606 0.90668 -0.16168 0.17541 -0.22012 1.17441 0.81387 0.75273 0.41372 0.88276 0.79422 0.89817 -0.16187 0.13978 -0.23628 1.17423 0.81419 0.72583 0.71176 0.93316 0.86035 0.92323 0.23432 0.15625 0.21365 1.17447 0.81384 0.76765 0.39005 0.75362 0.91584 0.86605 0.17717 -0.07320 -0.11549 1.17437 0.81402 0.74965 0.54206 0.92449 0.78153 0.91318 0.10792 0.24915 0.14054 1.17439 0.81402 0.75116 0.56673 0.91191 0.75863 0.94173 0.03719 0.23957 0.22674 1.17439 0.81402 0.75148 0.55579 0.92034 0.79215 0.89957 0.10391 0.23353 0.21387 1.17439 0.81398 0.75406 0.55236 0.92163 0.78612 0.90486 0.04146 0.23245 0.16794 1.17437 0.81402 0.75458 0.54049 0.77237 0.90898 0.93928 0.21855 0.02355 0.19031 1.17441 0.81412 0.75373 0.53176 0.91431 0.76722 0.92332 -0.00762 0.24113 0.14245 1.17442 0.81413 0.75469 0.52534 0.92604 0.76240 0.91422 0.06885 0.24370 0.04100 1.17441 0.81414 0.75442 0.52469 0.91613 0.78727 0.90194 0.02872 0.22980 0.09736 1.17441 0.81410 0.75455 0.53218 0.91809 0.78194 0.90408 0.02247 0.21240 0.12829 1.17445 0.81412 0.76133 0.51485 0.73847 0.91989 0.93511 0.21386 0.05769 0.04808 1.17442 0.81417 0.75447 0.53507 0.93217 0.76781 0.90344 0.13340 0.23245 -0.00103 1.17442 0.81416 0.75481 0.53772 0.93424 0.78247 0.88551 0.14197 0.20407 0.01830 1.17442 0.81413 0.76982 0.48996 0.75697 0.86020 0.96535 0.20551 0.15101 0.16456 1.17439 0.81417 0.75603 0.52072 0.77216 0.93293 0.90966 0.23538 0.14013 -0.07718 0.51689 0.26740 0.51242 0.28987 0.50873 0.24089 0.50879 0.24866 0.45362 0.17706 0.51832 0.26591 0.51124 0.21823 0.51753 0.25942 0.51377 0.23545 0.51392 0.24774 0.51684 0.26240 0.51652 0.26143 0.51645 0.26032 0.51620 0.26058 0.51445 0.24449 0.51628 0.25871 0.51603 0.25741 0.51632 0.23522 0.51292 0.25171 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 O N 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 H -0.456012 -0.189209 0.120302 -0.465400 0.455981 0.528511 -0.746978 0.330008 -0.396900 -0.422073 -0.459049 -0.349253 -0.336499 -0.254836 -0.224798 -0.228898 -0.242512 -0.177837 -0.246368 -0.247676 -0.351936 -0.178398 0.215708 0.197701 0.250376 0.242546 0.369317 0.215773 0.270523 0.223046 0.250785 0.238342 0.220765 0.222049 0.223223 0.223212 0.241064 0.225009 0.226561 0.248459 0.235373 0.00000 6.15105913e-02 -1.42150084e+00 1.13625016e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1563 -3.6131 2.8881 4.6282 -122.9043 -120.2600 -122.0046 -5.2149 -0.2412 7.3462 -1.1814 1.4630 -0.2816 -5.2149 -0.2412 7.3462 -10.5613 -86.7059 12.7739 11.5142 11.7951 -9.7171 4.0291 -18.8188 6.0275 -2.8340 -4807.1798 -2287.5540 -980.2601 -97.1413 12.3033 -158.2243 -54.3358 -14.7696 5.9481 -1423.0910 -984.4562 -537.7058 57.0831 -15.1629 -20.7916 0 -902.2882095 5.726E-9 1.533E-5 -0.8783076,1.0876846,-0.209377,-3.8771551,-0.1793563,5.4617555 C01 [X(C20H19N1O1)] 0.0615106 -1.4215008 1.1362502 @ -0.000024810 0.000026557 -0.000031016 -0.000006591 0.000008395 0.000040090 -0.000025762 -0.000000829 0.000017070 0.000052238 0.000015833 -0.000011126 0.000020462 -0.000035135 -0.000032497 -0.000026993 0.000015388 0.000033380 0.000039685 -0.000000532 -0.000002416 0.000024681 0.000012519 -0.000034518 -0.000020271 0.000006533 0.000014914 -0.000008269 -0.000002731 0.000022209 0.000021875 -0.000006731 -0.000016845 0.000003409 -0.000016177 -0.000015164 -0.000011007 -0.000005225 0.000021956 0.000016152 0.000003628 0.000010587 -0.000012643 0.000000474 -0.000021563 -0.000023602 -0.000001805 -0.000011812 0.000018000 -0.000016008 -0.000028837 -0.000003754 0.000013783 0.000013174 -0.000003608 0.000008759 0.000023496 -0.000004576 0.000007759 0.000011191 -0.000005879 -0.000013960 -0.000001234 0.000006754 -0.000005354 -0.000003116 -0.000014139 0.000006431 -0.000003890 -0.000016710 0.000014244 -0.000001575 -0.000008598 -0.000015445 -0.000012188 -0.000005997 -0.000000891 -0.000003131 0.000016312 -0.000033038 0.000006811 -0.000005674 0.000008753 -0.000007314 0.000008319 0.000001874 -0.000007205 -0.000003871 0.000005127 -0.000003265 0.000000897 -0.000003851 -0.000003511 -0.000004897 0.000004268 0.000006219 -0.000004356 0.000012034 0.000002752 0.000009131 -0.000005194 0.000009860 -0.000006838 0.000004812 -0.000009516 -0.000002531 -0.000007936 -0.000005142 0.000000853 0.000001702 0.000014453 0.000004249 0.000000556 0.000000569 -0.000004932 -0.000000726 -0.000010462 0.000008437 -0.000003661 0.000010730 0.000004853 -0.000004198 0.000017880 270.22009999999983 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000236208 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;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-20407.inp" -scrdir="/scratch/" chk=000236208-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 000236208 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 16 14 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 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000040 0.072549 0.022504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.4316745662 258 604 258 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 270.22009999999983 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646263 0.000000 1.463441 2.936757 0.000000 2.502556 2.485989 1.595234 0.000000 2.484743 3.419080 1.551404 2.564368 0.000000 3.124659 3.265772 2.621175 1.534793 3.947858 0.000000 2.397938 4.390653 1.541680 2.590461 2.530371 3.009920 0.000000 2.986955 1.373811 2.586534 1.530302 3.069666 2.528164 3.944732 0.000000 3.816817 4.392022 2.590847 3.112427 1.420205 4.500335 3.159070 3.680403 0.000000 2.794032 3.669186 2.574227 3.693689 1.415940 5.047890 3.571035 3.791661 2.436131 0.000000 4.379078 4.589789 3.622747 2.548694 4.823125 1.418726 3.558333 3.637299 5.038413 6.085785 0.000000 3.170108 3.304094 3.315161 2.587400 4.763072 1.419613 3.729262 3.113589 5.592183 5.608306 2.439670 0.000000 4.384654 2.426013 3.811379 2.572509 3.980137 3.417599 5.084104 1.416532 4.177899 4.700550 4.169148 4.126947 0.000000 4.946162 5.334577 3.892321 4.437176 2.464545 5.875378 4.452701 4.735854 1.412152 2.820161 6.399853 6.945925 5.012263 0.000000 4.205935 4.755612 3.880822 4.862953 2.460438 6.305443 4.754276 4.822404 2.815756 1.413653 7.254789 6.959249 5.455549 2.440181 0.000000 5.365193 5.624630 4.833782 3.859767 6.147242 2.465681 4.582911 4.824731 6.420844 7.365981 1.413042 2.826583 5.321610 7.791154 8.588466 0.000000 4.427879 4.630259 4.602731 3.880227 6.096390 2.458356 4.712067 4.438549 6.860948 6.972878 2.813570 1.412379 5.285132 8.243038 8.337103 2.441775 0.000000 5.254631 2.817322 4.943453 3.859659 4.970023 4.626071 6.330755 2.443833 5.235499 5.383092 5.444923 5.062500 1.410663 5.846269 5.978188 6.480395 6.159465 0.000000 5.108984 5.492779 4.404578 5.171868 2.853439 6.661786 5.122283 5.228810 2.450107 2.452717 7.396304 7.545878 5.596560 1.414590 1.413209 8.781732 8.905366 6.194179 0.000000 5.389296 5.645577 5.239675 4.385487 6.694860 2.851116 5.082089 5.154695 7.222740 7.754695 2.447090 2.454815 5.801948 8.620589 9.072230 1.413366 1.414441 6.797863 9.462616 0.000000 3.869596 1.361914 4.249181 3.747092 4.481736 4.464939 5.734206 2.362795 5.359962 4.466074 5.726566 4.372630 2.768745 6.083617 5.310843 6.688964 5.569485 2.423914 6.064575 6.626192 0.000000 5.051313 2.433456 5.130001 4.329809 5.191238 5.066873 6.615337 2.800434 5.766247 5.287969 6.129904 5.171839 2.436242 6.350944 5.918528 7.101961 6.290102 1.414255 6.421987 7.175922 1.410433 0.000000 3.420202 3.343565 2.182330 1.105426 2.689488 2.133259 2.857202 2.130210 2.685935 3.998093 2.555250 3.448736 2.632346 3.976189 4.958908 3.966509 4.589292 4.028612 4.957334 4.802685 4.473853 4.793049 0.000000 3.383921 5.011939 2.204806 2.855802 2.802634 3.305353 1.104895 4.295348 2.898360 4.034288 3.464916 4.314104 5.207629 4.161501 5.020432 4.542597 5.215407 6.541559 5.081483 5.319396 6.332960 7.036963 2.684675 0.000000 2.623768 4.607436 2.181301 2.837884 3.493000 2.663853 1.102044 4.223667 4.181750 4.476116 3.125849 3.124713 5.407083 5.517388 5.744316 3.884553 3.877851 6.650023 6.189894 4.214336 5.964551 6.895708 3.268260 1.798715 0.000000 2.628574 4.980259 2.163970 3.540077 2.739180 4.042516 1.103113 4.741754 3.455416 3.431475 4.639254 4.584322 5.931671 4.542219 4.523890 5.588316 5.538347 7.100001 4.999107 5.988413 6.274002 7.255906 3.835129 1.791461 1.790846 0.000000 1.022917 1.719503 1.996181 2.484373 2.792553 3.176880 3.255041 2.411911 4.098938 2.950440 4.554915 3.093126 3.786258 5.152605 4.293794 5.549195 4.422822 4.465412 5.237575 5.499508 2.871196 4.110024 3.488501 4.135343 3.450959 3.606736 0.000000 4.220093 4.748918 2.804546 2.951276 2.189263 4.142914 3.068299 3.779140 1.097723 3.437520 4.388412 5.400369 4.146556 2.166187 3.913168 5.751680 6.553690 5.362414 3.435920 6.709869 5.791782 6.098010 2.205521 2.482940 3.979603 3.596259 4.546270 0.000000 2.356125 3.462724 2.741481 3.940414 2.160550 5.113943 3.756502 3.946128 3.421209 1.094286 6.296443 5.395871 5.029346 3.914143 2.187983 7.472563 6.726980 5.604968 3.449171 7.662607 4.213041 5.257827 4.502958 4.467551 4.479842 3.524576 2.458825 4.334592 0.000000 4.829834 5.026829 3.780770 2.734238 4.707964 2.178724 3.637636 3.878959 4.609805 6.070886 1.097813 3.435495 4.197332 5.896154 7.099098 2.174988 3.911366 5.548279 7.032480 3.438784 6.152455 6.417031 2.275467 3.219680 3.464241 4.716262 5.053831 3.785645 6.465014 0.000000 2.664644 2.689653 3.243093 2.801271 4.602423 2.179032 3.931815 2.963370 5.637169 5.193353 3.433181 1.093415 4.126796 6.914027 6.556845 3.919967 2.174276 4.865876 7.315257 3.442622 3.681552 4.685383 3.840279 4.704850 3.461724 4.621098 2.380020 5.657122 4.806496 4.342520 0.000000 4.985441 3.408700 4.133998 2.779772 4.259638 3.526673 5.189157 2.175672 4.122321 5.189297 3.910693 4.496923 1.094571 4.943433 5.863565 5.080358 5.541385 2.184200 5.760379 5.795750 3.862884 3.436676 2.410046 5.083755 5.529218 6.110316 4.556568 3.836911 5.678656 3.691336 4.736389 0.000000 5.932604 6.212095 4.765981 5.128008 3.453869 6.501320 5.176151 5.463529 2.176236 3.916438 6.833329 7.681478 5.532670 1.096323 3.435964 8.209510 8.925739 6.367282 2.180408 9.165884 6.926561 7.035412 4.471965 4.683284 6.219865 5.318557 6.145067 2.486138 5.010318 6.177779 7.755629 5.269744 0.000000 4.810105 5.309716 4.749697 5.775212 3.448969 7.183513 5.633933 5.597204 3.912094 2.176194 8.215228 7.703489 6.235270 3.435764 1.096382 9.521615 9.080559 6.582194 2.178456 9.912299 5.683587 6.328900 5.969844 5.998401 6.575962 5.290998 4.829161 5.009472 2.519656 8.124581 7.182631 6.744063 4.345239 0.000000 6.349641 6.628227 5.693587 4.726084 6.919066 3.454648 5.292645 5.727090 7.021325 8.205150 2.177727 3.922567 6.077858 8.349980 9.369438 1.096006 3.437931 7.251480 9.440792 2.180478 7.677144 7.992168 4.633205 5.066281 4.629214 6.280441 6.579701 6.230251 8.392799 2.500519 5.015959 5.675730 8.650241 10.344261 0.000000 4.899685 5.082336 5.344669 4.759038 6.841779 3.447534 5.492117 5.145569 7.729991 7.572685 3.909636 2.173747 6.025481 9.092962 8.959992 3.435937 1.096079 6.740243 9.648482 2.178491 5.879754 6.677722 5.566345 6.112913 4.619582 6.202287 4.830610 7.511623 7.186454 5.007432 2.497817 6.401782 9.835544 9.616384 4.345699 0.000000 6.316065 3.912423 5.902897 4.748788 5.831789 5.463126 7.239806 3.440284 5.899740 6.265975 6.103159 5.969280 2.179665 6.374536 6.714597 7.091808 6.974458 1.095109 6.766776 7.487878 3.425143 2.183957 4.738122 7.341912 7.577469 8.038080 5.551542 5.950125 6.574868 6.097796 5.861568 2.525174 6.747183 7.311347 7.759697 7.572972 0.000000 6.171178 6.449082 5.500540 6.230770 3.949423 7.730812 6.179661 6.208490 3.444316 3.447341 8.432685 8.626837 6.448885 2.183108 2.183305 9.826166 9.990842 6.923502 1.095985 10.537786 6.892717 7.144815 5.963471 6.087302 7.257885 6.003458 6.268861 4.339237 4.358965 8.016654 8.381854 6.578718 2.515588 2.515297 10.454838 10.732910 7.391199 0.000000 6.385237 6.658813 6.299882 5.481327 7.770618 3.946982 6.049639 6.216874 8.292502 8.818978 3.442010 3.447794 6.814544 9.692376 10.147878 2.181701 2.183181 7.750493 10.546404 1.095868 7.578448 8.107691 5.874772 6.269238 5.117023 6.905572 6.504192 7.750149 8.691722 4.345297 4.347068 6.786203 10.217444 10.977308 2.516031 2.513292 8.394823 11.622521 0.000000 4.137751 2.089841 4.825601 4.575713 5.061976 5.209264 6.273293 3.331608 6.087724 4.791533 6.542050 4.887049 3.863120 6.752983 5.609870 7.424460 6.012733 3.430317 6.544749 7.200327 1.095280 2.187985 5.399807 6.994883 6.461832 6.680124 3.124959 6.624042 4.314543 7.054303 4.016942 4.956758 7.664625 5.795436 8.455996 6.148138 4.352439 7.332263 8.102436 0.000000 6.003277 3.413450 6.175633 5.422565 6.163365 6.118604 7.675940 3.893801 6.726576 6.114393 7.169292 6.127648 3.439920 7.187595 6.616348 8.083809 7.172957 2.194077 7.136432 8.089285 2.177662 1.093979 5.874331 8.116519 7.954123 8.276878 5.027432 7.105811 6.032612 7.468051 5.583289 4.361016 7.847797 6.895782 8.965354 7.464681 2.541149 7.759746 8.972853 2.528697 0.000000 C20H19NO 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 0 270.22009999999983 AuxInfo=1/0/N:7,20,19,16,17,14,15,18,22,11,12,9,10,13,21,6,5,8,4,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ON2CCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s3;s2s4;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14s15;s16s17;s2;s18s21;s4;s7;s7;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4172097 0.2237917 0.1796287 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= 14535 NPrTT= 74439 LenC2= 13148 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.65D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 251 251 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.961251100643 -902.057373533296 -0.096122432653 -902.245930678508 -0.188557145212 -902.264484294998 -0.018553616490 -902.284867703601 -0.020383408602 -902.287960061815 -0.003092358214 -902.288044372889 -0.000084311074 -902.288059722180 -0.000015349291 -902.288249751947 -0.000190029768 -902.288257000672 -0.000007248725 -902.288255480114 0.000001520558 -902.288257325220 -0.000001845106 -902.288257351343 -0.000000026123 -902.288257352688 -0.000000001346 -902.288257352903 -0.000000000215 -902.288257352895 0.000000000009 -902.288257352908 -0.000000000013 -902.288257353 17 8.975774863301e+02 -5.536879673790e+03 2.017582255541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.21D+02 8.15D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 9.11D+01 1.37D+00. 123 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.00D-01 5.64D-02. 123 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.10D-04 7.53D-04. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.08D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.98D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.07D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 586 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.357 -23.545 189.689 -2.899 -20.676 195.903 426.318 -55.781 323.140 -3.523 -71.429 453.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6852.600S 2017-12-16T12:45:26.000+01:00 -18.71786 -14.02132 -9.96336 -9.95571 -9.95519 -9.93967 -9.93139 -9.92905 -9.91949 -9.91392 -9.90329 -9.90260 -9.90260 -9.90215 -9.90097 -9.90018 -9.89861 -9.89826 -9.89748 -9.89626 -9.89033 -9.86867 -0.90382 -0.88002 -0.77681 -0.76731 -0.74630 -0.73688 -0.69876 -0.68095 -0.66933 -0.66474 -0.64467 -0.62607 -0.58976 -0.56746 -0.55213 -0.54133 -0.53660 -0.52157 -0.49929 -0.47767 -0.46143 -0.45480 -0.45246 -0.43515 -0.41953 -0.40727 -0.40446 -0.40035 -0.39137 -0.38428 -0.38063 -0.37244 -0.36879 -0.36382 -0.36230 -0.35221 -0.34377 -0.33265 -0.32355 -0.31775 -0.31569 -0.30561 -0.30179 -0.29616 -0.29146 -0.28442 -0.27651 -0.27020 -0.24906 -0.22427 -0.22091 -0.21754 -0.21715 -0.20321 -0.19354 -0.07979 -0.06438 -0.03576 -0.03287 -0.02940 -0.02411 0.06040 0.06897 0.08790 0.09437 0.09792 0.10368 0.10785 0.10940 0.11426 0.12148 0.12286 0.13385 0.13653 0.13917 0.14355 0.14588 0.15257 0.15622 0.16711 0.17250 0.17532 0.18145 0.18827 0.19281 0.20219 0.20515 0.20758 0.21129 0.21961 0.22283 0.22935 0.23212 0.24153 0.24522 0.24899 0.24962 0.25854 0.27579 0.27853 0.27993 0.28594 0.29011 0.29137 0.30209 0.30691 0.31103 0.31399 0.32142 0.32349 0.33520 0.34286 0.34856 0.35401 0.35784 0.35951 0.36243 0.36847 0.37131 0.37584 0.37794 0.38158 0.38683 0.39636 0.39954 0.40344 0.40719 0.41618 0.41696 0.42078 0.42536 0.43241 0.43447 0.43989 0.44964 0.45866 0.46567 0.47380 0.47619 0.48678 0.49895 0.50202 0.51866 0.52426 0.54140 0.54862 0.56131 0.57079 0.57808 0.58076 0.59019 0.59824 0.60951 0.61760 0.62178 0.62536 0.63435 0.64610 0.64983 0.65793 0.67508 0.68423 0.68959 0.71918 0.72277 0.73294 0.75958 0.77753 0.81317 0.83204 0.84595 0.85659 0.88129 0.89289 0.89857 0.90512 0.91333 0.92707 0.93075 0.93155 0.94764 0.96432 0.98576 0.99510 1.00933 1.03619 1.05310 1.05627 1.05673 1.08544 1.10734 1.12159 1.12409 1.14360 1.15672 1.16469 1.16897 1.19176 1.20241 1.21021 1.23762 1.26084 1.29126 1.30455 1.31538 1.34128 1.38059 1.40656 1.45514 1.45773 1.51342 1.52577 1.54218 1.83500 22.28670 22.36300 22.39170 22.48980 22.53487 22.55371 22.56429 22.56820 22.58756 22.61960 22.64075 22.66235 22.67272 22.69051 22.69894 22.70756 22.73203 22.74043 22.79145 22.79317 31.55177 41.61290 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 O N 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 H -0.456007 -0.189060 0.120179 -0.465206 0.455773 0.528366 -0.746880 0.329933 -0.396887 -0.421814 -0.459160 -0.348988 -0.336574 -0.254854 -0.224830 -0.228914 -0.242515 -0.177829 -0.246344 -0.247658 -0.352094 -0.178354 0.215659 0.197687 0.250364 0.242546 0.369303 0.215785 0.270452 0.223098 0.250683 0.238384 0.220778 0.222050 0.223234 0.223208 0.241057 0.224999 0.226558 0.248507 0.235363 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 N C C C C C C C C C C C C C C C C C C C C -0.086704 -0.189060 0.120179 -0.249547 0.455773 0.528366 -0.056283 0.329933 -0.181101 -0.151362 -0.236062 -0.098305 -0.098189 -0.034076 -0.002780 -0.005680 -0.019306 0.063229 -0.021345 -0.021100 -0.103588 0.057009 0.00000 -2.36764901e-02 1.35341281e+00 1.21798499e+00 2.59357155e+02 -2.35454244e+01 1.89689244e+02 -2.89935599e+00 -2.06764958e+01 1.95903347e+02 -7.2170 -0.0009 -0.0007 -0.0004 3.5596 11.2698 29.1940 36.6865 40.8649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1072 36.6246 40.7777 50.2554 60.1145 71.5559 119.0456 165.0144 193.0086 215.1498 223.1128 242.9246 253.3430 274.2402 286.4421 318.0319 333.2206 402.9425 404.9332 406.1063 429.0768 460.0990 478.7802 503.5461 544.6873 601.8988 614.4951 616.5827 622.7378 639.7363 670.5741 701.4772 709.0507 743.2864 746.4381 759.7412 771.2619 800.4951 813.0345 840.4028 849.1362 857.1225 866.5382 880.2176 901.4036 906.2152 926.5124 937.0595 962.0610 972.2105 978.1040 984.2630 989.1512 990.6756 992.8804 999.3440 1001.1988 1023.1480 1028.3222 1042.7886 1068.4350 1072.9440 1082.4408 1090.1947 1097.1134 1128.3007 1167.9362 1168.8757 1170.8306 1184.4351 1191.8698 1194.9501 1202.6587 1209.6953 1259.0684 1277.9576 1303.4881 1307.1195 1331.9418 1344.4808 1377.8060 1381.2545 1383.5396 1415.9679 1430.9765 1440.3897 1451.9798 1456.3801 1468.5926 1474.9100 1477.9657 1481.5383 1565.6568 1588.7892 1590.2914 1590.7055 1608.7845 1609.1564 2966.2826 2992.4085 3019.7911 3090.7046 3108.6524 3108.7153 3109.3750 3122.1109 3125.2083 3134.9082 3136.5667 3138.7398 3143.0354 3153.0425 3157.2391 3158.7285 3164.8908 3174.4751 3176.0352 4.4409 4.0952 4.4592 4.3936 4.7846 4.3380 4.6555 3.9075 3.5161 3.3437 1.4019 3.9256 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