Gaussian 09 GINC-KIMIK2075 CBGUSER 000148930 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2470.inp" -scrdir="/scratch/" chk=000148930.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148930 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 5 33 6 34 7 35 8 9 10 6 7 24 9 25 8 26 27 28 13 11 15 12 14 13 18 29 16 17 19 30 19 21 20 22 20 31 32 36 23 37 23 38 39 1.4258 0.9724 1.4265 0.9726 1.4255 0.9723 1.5206 1.4098 1.4293 1.5311 1.5258 1.0969 1.5129 1.0971 1.5304 1.0966 1.0963 1.0974 1.4029 1.4191 1.412 1.4116 1.4225 1.3974 1.4014 1.0899 1.4118 1.416 1.3971 1.0876 1.3953 1.4031 1.3983 1.4026 1.3939 1.0884 1.0882 1.0879 1.3925 1.088 1.3927 1.0881 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 7 8 8 9 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 27 4 4 6 4 4 11 10 10 12 11 11 13 9 9 12 11 11 16 10 10 19 14 14 19 14 14 20 12 12 20 15 15 16 17 17 18 16 16 23 17 17 23 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 33 34 35 9 10 10 6 7 24 7 24 24 5 9 25 9 25 25 5 8 26 8 26 26 7 27 28 27 28 28 6 13 13 11 15 15 12 14 14 13 18 18 12 29 29 16 17 17 19 30 30 19 21 21 20 22 22 20 31 31 16 32 32 18 36 36 23 37 37 23 38 38 22 39 39 107.5123 108.3285 107.7369 120.0629 120.0639 119.8301 108.8266 109.9651 108.0297 111.6427 108.8087 109.4881 109.9051 107.5037 107.7297 113.852 108.7836 108.8909 110.7574 108.897 107.0555 111.7634 109.703 108.5244 115.2272 109.0972 107.1898 107.9809 108.7784 108.3918 122.767 119.5415 117.6837 119.3697 123.484 117.1459 120.1623 120.8482 118.9893 119.5116 119.8838 120.604 121.5455 118.8814 119.5731 120.1751 120.4221 119.4028 122.1404 121.0308 116.8283 119.0248 119.7561 121.219 119.2815 119.6606 121.0579 120.8822 120.5788 118.5389 120.661 118.6514 120.6876 120.5396 120.7003 118.7599 120.5574 120.6272 118.8153 120.5709 120.6327 118.7964 120.0521 119.9744 119.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 33 33 33 34 34 34 35 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 2 2 5 5 25 25 3 3 3 5 5 5 26 26 26 4 4 6 6 4 4 15 15 4 4 11 11 10 10 14 14 10 10 12 12 11 11 18 18 11 11 13 13 11 11 17 17 11 11 16 16 10 10 30 30 14 14 21 21 14 14 19 19 14 14 22 22 14 14 20 20 12 12 31 31 16 16 37 37 17 17 38 38 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 6 7 24 5 9 25 5 8 26 7 27 28 7 27 28 6 13 6 13 11 15 11 15 2 9 25 2 9 25 2 9 25 3 8 26 3 8 26 3 8 26 4 13 4 13 4 13 4 27 28 4 27 28 4 27 28 12 29 12 29 12 14 12 14 19 30 19 30 13 18 13 18 16 17 16 17 9 29 9 29 20 31 20 31 19 21 19 21 20 22 20 22 16 32 16 32 15 32 15 32 23 37 23 37 18 36 18 36 23 38 23 38 17 36 17 36 22 39 22 39 21 39 21 39 179.1857 -58.2369 61.2034 -68.8165 55.5957 172.8049 -175.999 60.7131 -56.4339 14.5194 136.1367 -106.6949 -167.8725 -46.2552 70.9133 -1.1336 179.9107 -178.7474 2.2969 -179.7493 0.0185 -2.1355 177.6322 -161.806 77.5406 -44.0798 76.6339 -44.0195 -165.6399 -44.3171 -164.9705 73.4091 175.1256 -63.2569 57.1631 -63.9755 57.6421 178.0621 56.5791 178.1966 -61.3834 -105.7775 73.1964 16.2121 -164.814 137.7729 -43.2531 80.1181 -42.1002 -159.5334 -42.5667 -164.785 77.7818 -163.6729 74.1087 -43.3245 -1.0469 179.0621 179.9447 0.0538 0.715 -179.4343 -179.0673 0.7834 179.5184 -0.773 -0.7091 178.9995 0.5359 -179.753 -179.3176 0.3935 -0.3588 179.7338 179.4937 -0.4138 -0.3804 179.5098 179.9106 -0.1992 -0.1101 179.9643 179.5978 -0.3278 -0.1792 179.9645 179.7292 -0.127 0.1473 -179.9239 -179.7609 0.1679 0.1936 -179.8767 -179.5266 0.4031 0.2638 -179.6644 -179.8821 0.1897 0.0105 179.9862 -179.8425 0.1331 0.1432 179.9735 -179.7845 0.0457 -0.0932 179.9732 179.8343 -0.0994 -0.1638 -179.9973 179.7633 -0.0702 0.066 -179.9971 -179.9101 0.0268 -0.0242 -179.9611 179.9106 -0.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 75222 LenC2= 12768 LenP2D= 41513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.49D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00376 0.00600 0.00868 0.01072 0.01231 0.01415 0.01494 0.01823 0.01857 0.01891 0.01944 0.01970 0.02014 0.02025 0.02028 0.02038 0.02067 0.02087 0.02090 0.02109 0.02114 0.02115 0.02123 0.02137 0.02144 0.02154 0.02187 0.02977 0.03983 0.04520 0.05147 0.05593 0.05734 0.06100 0.06559 0.07223 0.07638 0.08050 0.09510 0.10274 0.12100 0.14449 0.15517 0.15970 0.15993 0.16000 0.16000 0.16000 0.16001 0.16010 0.16476 0.16759 0.17583 0.18179 0.20013 0.21344 0.22138 0.22427 0.22694 0.23476 0.23608 0.23891 0.24554 0.24811 0.24915 0.24968 0.25066 0.28611 0.28908 0.30265 0.30953 0.32231 0.33284 0.33858 0.33982 0.34073 0.34079 0.34340 0.34832 0.34998 0.35029 0.35041 0.35051 0.35068 0.35098 0.35267 0.36698 0.37606 0.38294 0.40002 0.40711 0.40981 0.41721 0.42412 0.42844 0.42991 0.43615 0.44287 0.44317 0.44744 0.44974 0.45203 0.45477 0.45771 0.46088 0.46643 0.48187 0.52246 0.52693 0.53834 RFO step: Lambda=-1.15758034D-07. 1 2 0.00064700 0.00000070 0.00000072 0.00000016 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 A74 A75 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.78240 1.86954 2.79305 1.88997 2.80811 1.86816 2.88106 2.68529 2.70810 2.92415 2.90441 2.09458 2.88931 2.09202 2.90239 2.09242 2.09381 2.09387 2.66884 2.72901 2.74109 2.72592 2.71807 2.67230 2.73626 2.07267 2.72489 2.72923 2.61534 2.06770 2.73037 2.68674 2.73665 2.68518 2.61179 2.07167 2.07234 2.07176 2.66524 2.07164 2.66813 2.07185 2.07006 1.90090 1.83590 1.91159 2.09677 2.10155 2.08465 1.97310 1.82417 1.94042 1.92618 1.88129 1.91866 1.90567 1.94603 1.80469 1.98725 1.90244 1.90853 1.82941 1.96010 1.90849 1.93106 1.91370 1.91901 1.98471 1.93645 1.90958 1.89966 1.86804 1.86010 2.13705 2.09978 2.04613 2.09361 2.13711 2.05241 2.08978 2.10656 2.08684 2.07205 2.07998 2.13114 2.12623 2.07226 2.08448 2.09801 2.09859 2.08659 2.12581 2.08236 2.07491 2.06467 2.08514 2.13337 2.07417 2.08029 2.12872 2.11467 2.06454 2.10397 2.11879 2.09783 2.06656 2.11209 2.06678 2.10432 2.10412 2.08115 2.09791 2.10817 2.07950 2.09552 2.10206 2.09125 2.08987 1.10313 -3.08474 -1.01562 -0.96098 1.25008 -2.98437 2.95146 0.85399 -1.28125 0.34074 2.48903 -1.74671 -2.82309 -0.67480 1.37265 -0.02503 3.13954 3.13858 0.01996 3.14145 -0.01111 -0.02222 3.10841 -2.81314 1.28269 -0.85323 1.43417 -0.75319 -2.88911 -0.66134 -2.84870 1.29857 3.11718 -1.04932 1.07027 -1.03955 1.07714 -3.08646 1.03332 -3.13318 -1.01359 -1.92702 1.19227 0.23873 -2.92517 2.37130 -0.79261 1.17257 -0.99572 -2.99974 -0.86491 -3.03320 1.24598 -2.98135 1.13354 -0.87047 -0.00183 3.11733 -3.12162 -0.00245 0.00669 -3.13607 -3.12446 0.01597 3.13893 -0.01830 -0.01339 3.11257 0.01115 -3.13624 -3.12929 0.00650 -0.00647 3.13549 3.13395 -0.00727 -0.01378 -3.13279 3.13379 0.01478 -0.00161 3.13793 3.13398 -0.00966 -0.00609 3.13956 3.13513 -0.00241 0.00312 -3.13872 -3.13810 0.00324 0.00099 3.13833 -3.12504 0.01231 0.00892 -3.12850 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0.00000 -0.00001 0.00000 0.00006 0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00043 -0.00021 -0.00014 -0.00003 0.00000 0.00003 0.00005 0.00006 0.00003 0.00024 -0.00009 0.00007 0.00011 -0.00004 0.00005 -0.00005 -0.00003 0.00004 -0.00002 0.00008 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00004 0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00037 -0.00003 0.00004 -0.00011 0.00007 0.00004 0.00023 -0.00028 0.00018 0.00006 -0.00007 -0.00014 0.00012 -0.00012 0.00014 -0.00008 -0.00015 0.00010 0.00000 0.00010 0.00014 -0.00013 -0.00010 -0.00001 0.00001 0.00010 -0.00005 -0.00002 -0.00006 0.00001 0.00005 -0.00003 -0.00003 -0.00004 0.00007 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00009 -0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00008 0.00006 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00249 0.00252 0.00229 0.00080 0.00070 0.00084 -0.00321 -0.00311 -0.00326 0.00072 0.00078 0.00083 0.00055 0.00061 0.00065 -0.00057 -0.00030 -0.00040 -0.00013 0.00027 0.00029 0.00009 0.00012 -0.00020 -0.00008 -0.00005 -0.00004 0.00008 0.00011 0.00014 0.00025 0.00029 -0.00013 -0.00008 -0.00025 0.00001 0.00006 -0.00010 -0.00012 -0.00007 -0.00023 0.00012 -0.00015 0.00012 -0.00014 -0.00005 -0.00031 -0.00049 -0.00061 -0.00059 -0.00047 -0.00059 -0.00057 -0.00025 -0.00037 -0.00035 0.00004 0.00000 0.00030 0.00025 0.00002 -0.00003 0.00000 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00011 -0.00006 -0.00006 -0.00002 0.00004 0.00005 -0.00001 0.00000 0.00007 0.00012 0.00003 0.00008 0.00001 0.00003 0.00006 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00005 0.00005 0.00008 -0.00003 -0.00006 -0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 2.78197 1.86934 2.79291 1.88993 2.80812 1.86819 2.88111 2.68534 2.70813 2.92439 2.90433 2.09464 2.88942 2.09198 2.90245 2.09237 2.09378 2.09391 2.66882 2.72909 2.74108 2.72593 2.71808 2.67234 2.73624 2.07267 2.72492 2.72928 2.61537 2.06770 2.73035 2.68677 2.73663 2.68522 2.61182 2.07167 2.07234 2.07177 2.66526 2.07165 2.66815 2.07186 2.07007 1.90127 1.83588 1.91163 2.09667 2.10162 2.08468 1.97333 1.82389 1.94060 1.92625 1.88122 1.91852 1.90579 1.94592 1.80483 1.98717 1.90229 1.90863 1.82941 1.96020 1.90862 1.93093 1.91360 1.91900 1.98473 1.93655 1.90954 1.89964 1.86797 1.86011 2.13711 2.09976 2.04610 2.09357 2.13717 2.05239 2.08979 2.10657 2.08682 2.07205 2.08000 2.13112 2.12625 2.07227 2.08444 2.09800 2.09859 2.08659 2.12582 2.08246 2.07480 2.06467 2.08514 2.13338 2.07418 2.08028 2.12873 2.11467 2.06460 2.10391 2.11880 2.09776 2.06662 2.11208 2.06685 2.10426 2.10413 2.08116 2.09790 2.10817 2.07950 2.09551 2.10206 2.09125 2.08987 1.10562 -3.08222 -1.01333 -0.96018 1.25078 -2.98353 2.94825 0.85088 -1.28451 0.34146 2.48981 -1.74588 -2.82254 -0.67419 1.37330 -0.02561 3.13923 3.13818 0.01983 -3.14146 -0.01082 -0.02212 3.10852 -2.81333 1.28261 -0.85327 1.43413 -0.75312 -2.88900 -0.66121 -2.84845 1.29885 3.11704 -1.04940 1.07002 -1.03954 1.07721 -3.08656 1.03320 -3.13325 -1.01383 -1.92690 1.19212 0.23886 -2.92531 2.37125 -0.79292 1.17208 -0.99633 -3.00032 -0.86537 -3.03379 1.24541 -2.98161 1.13317 -0.87082 -0.00179 3.11733 -3.12132 -0.00220 0.00671 -3.13610 -3.12446 0.01592 3.13892 -0.01833 -0.01337 3.11256 0.01104 -3.13630 -3.12935 0.00649 -0.00643 3.13554 3.13395 -0.00726 -0.01370 -3.13267 3.13383 0.01486 -0.00159 3.13796 3.13404 -0.00959 -0.00609 3.13957 3.13512 -0.00240 0.00314 -3.13872 -3.13808 0.00325 0.00101 3.13839 -3.12499 0.01239 0.00889 -3.12856 -3.13689 0.00884 -0.00016 3.14063 -3.13752 0.00327 0.00184 -3.14010 -3.13948 0.00177 -0.00156 3.14044 3.13976 -0.00143 -0.00260 3.13934 3.14108 -0.00017 0.00189 -3.14088 -3.13889 0.00152 -0.00102 -3.14143 3.14017 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.005775 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.286356e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 5 33 6 34 7 35 8 9 10 6 7 24 9 25 8 26 27 28 13 11 15 12 14 13 18 29 16 17 19 30 19 21 20 22 20 31 32 36 23 37 23 38 39 1.4724 0.9893 1.478 1.0001 1.486 0.9886 1.5246 1.421 1.4331 1.5474 1.5369 1.1084 1.529 1.107 1.5359 1.1073 1.108 1.108 1.4123 1.4441 1.4505 1.4425 1.4383 1.4141 1.448 1.0968 1.4419 1.4442 1.384 1.0942 1.4448 1.4218 1.4482 1.4209 1.3821 1.0963 1.0966 1.0963 1.4104 1.0963 1.4119 1.0964 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 6 7 8 8 9 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 27 4 4 6 4 4 11 10 10 12 11 11 13 9 9 12 11 11 16 10 10 19 14 14 19 14 14 20 12 12 20 15 15 16 17 17 18 16 16 23 17 17 23 21 21 22 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 33 34 35 9 10 10 6 7 24 7 24 24 5 9 25 9 25 25 5 8 26 8 26 26 7 27 28 27 28 28 6 13 13 11 15 15 12 14 14 13 18 18 12 29 29 16 17 17 19 30 30 19 21 21 20 22 22 20 31 31 16 32 32 18 36 36 23 37 37 23 38 38 22 39 39 108.9137 105.1895 109.5262 120.1363 120.4101 119.4414 113.0502 104.517 111.1778 110.3621 107.79 109.9313 109.1868 111.4995 103.401 113.861 109.0016 109.3507 104.8172 112.3053 109.3482 110.6417 109.647 109.9511 113.7158 110.9507 109.4111 108.8426 107.0306 106.5756 122.4441 120.3088 117.2347 119.9552 122.4473 117.5947 119.7357 120.6969 119.5673 118.7197 119.1743 122.1051 121.824 118.7319 119.4318 120.2073 120.2402 119.5525 121.7999 119.3107 118.8835 118.2966 119.4699 122.233 118.8415 119.1918 121.9668 121.1615 118.2897 120.5487 121.3975 120.1971 118.405 121.0139 118.4176 120.5686 120.5571 119.2413 120.2016 120.789 119.1464 120.0647 120.4394 119.8199 119.7406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 33 33 33 34 34 34 35 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 2 2 5 5 25 25 3 3 3 5 5 5 26 26 26 4 4 6 6 4 4 15 15 4 4 11 11 10 10 14 14 10 10 12 12 11 11 18 18 11 11 13 13 11 11 17 17 11 11 16 16 10 10 30 30 14 14 21 21 14 14 19 19 14 14 22 22 14 14 20 20 12 12 31 31 16 16 37 37 17 17 38 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 6 7 24 5 9 25 5 8 26 7 27 28 7 27 28 6 13 6 13 11 15 11 15 2 9 25 2 9 25 2 9 25 3 8 26 3 8 26 3 8 26 4 13 4 13 4 13 4 27 28 4 27 28 4 27 28 12 29 12 29 12 14 12 14 19 30 19 30 13 18 13 18 16 17 16 17 9 29 9 29 20 31 20 31 19 21 19 21 20 22 20 22 16 32 16 32 15 32 15 32 23 37 23 37 18 36 18 36 23 38 23 38 17 36 17 36 22 39 22 39 21 39 21 63.2047 -176.7429 -58.1907 -55.0602 71.6244 -170.992 169.1063 48.93 -73.4101 19.5228 142.611 -100.0792 -161.7511 -38.6629 78.6469 -1.4343 179.8822 179.8273 1.1437 -180.0079 -0.6364 -1.273 178.0985 -161.1808 73.4927 -48.8862 82.1717 -43.1547 -165.5337 -37.8921 -163.2185 74.4025 178.6011 -60.1216 61.3217 -59.5616 61.7158 -176.841 59.2047 -179.5179 -58.0747 -110.4098 68.312 13.6784 -167.5998 135.8652 -45.413 67.1832 -57.0508 -171.8722 -49.5555 -173.7894 71.3891 -170.819 64.947 -49.8744 -0.1049 178.6101 -178.8555 -0.1404 0.3831 -179.6837 -179.0184 0.9148 179.8474 -1.0482 -0.7671 178.3373 0.6389 -179.6933 -179.2951 0.3727 -0.371 179.6503 179.5624 -0.4163 -0.7893 -179.4955 179.5532 0.8469 -0.0922 179.7902 179.5638 -0.5538 -0.3492 179.8833 179.6297 -0.1379 0.179 -179.8355 -179.7999 0.1857 0.0564 179.8133 -179.0516 0.7053 0.5112 -179.2499 -179.7281 0.5108 -0.0085 179.9449 -179.7665 0.1869 0.106 -179.9121 -179.8791 0.1027 -0.089 179.9331 179.8961 -0.0818 -0.1489 179.8696 179.9713 -0.0102 0.1077 -179.9594 -179.8453 0.0876 -0.0581 -179.9911 179.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632420 0.000000 3.670367 2.857680 0.000000 3.358918 3.383777 3.169337 0.000000 1.425770 2.422111 2.429336 2.925670 0.000000 2.405446 1.426519 2.979127 2.566128 1.531140 0.000000 2.417926 3.095959 1.425491 2.576427 1.525770 2.528952 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2.475916 3.802472 4.287848 2.850787 0.000000 7.385278 7.408249 6.998888 4.334063 7.265112 6.683840 6.693755 5.280630 5.174522 2.901063 2.497003 3.810915 4.954766 1.441948 2.467082 0.000000 7.914999 7.180729 7.674436 4.990502 7.673493 6.639998 7.525048 6.365265 5.165693 3.824198 2.499411 2.877517 4.291470 1.444248 4.294993 2.493864 0.000000 6.730660 5.398332 6.675719 4.323049 6.340835 5.013211 6.610277 5.847613 3.803075 3.814128 2.492734 1.447964 2.504561 2.858117 4.968208 4.299938 2.463726 0.000000 6.697267 7.147377 6.259601 3.792853 6.631611 6.344912 5.848835 4.368228 4.941321 2.476918 2.850688 4.293142 5.125550 2.478308 1.383977 1.444849 3.801911 5.155727 0.000000 7.821311 6.679862 7.685534 5.166188 7.503051 6.264438 7.609370 6.661027 4.935256 4.311317 2.867334 2.465334 3.763295 2.490161 5.158534 3.809258 1.448173 1.382098 4.968240 0.000000 8.774120 8.766294 8.370183 5.755632 8.685788 8.077511 8.098368 6.672210 6.558504 4.322714 3.789879 4.962782 6.219064 2.473414 3.772812 1.421759 2.853802 5.139465 2.510038 4.301801 0.000000 9.215226 8.576472 8.931075 6.254235 9.022549 8.040167 8.784329 7.543209 6.549732 4.976183 3.788779 4.298334 5.712154 2.471186 5.133708 2.848524 1.420938 3.767636 4.293020 2.509012 2.449574 0.000000 9.591596 9.276446 9.234085 6.571018 9.464837 8.666062 9.032092 7.672587 7.139544 5.174205 4.286814 5.154696 6.530935 2.848477 4.926615 2.459569 2.463019 4.926735 3.795021 3.798824 1.410383 1.411914 0.000000 2.139069 2.522412 2.623539 3.981234 1.108402 2.161257 2.179961 3.489964 3.488198 5.414190 6.250159 5.931947 4.659582 7.669717 6.323217 8.314798 8.644705 7.163915 7.680940 8.385906 9.736042 10.012732 10.495636 0.000000 2.690374 2.041702 3.901253 3.375287 2.176122 1.107050 3.472626 3.900299 2.164480 4.557096 4.840318 4.075279 2.699739 6.246674 5.841107 7.224144 6.917692 5.063361 7.009012 6.375965 8.582227 8.328904 9.062323 2.581118 0.000000 2.623593 4.096792 2.127077 3.505029 2.175458 3.493419 1.107262 2.178424 3.960101 4.722678 5.980692 6.250448 5.369377 7.221431 5.077496 7.436030 8.474350 7.672127 6.444712 8.637275 8.814056 9.689396 9.837099 2.500948 4.318757 0.000000 3.860017 4.669029 2.731646 2.181757 3.478337 3.961904 2.164674 1.107996 3.397147 2.757398 4.161887 4.912855 4.582164 5.147175 2.706987 5.105057 6.515789 6.333017 4.018439 6.994098 6.428631 7.576542 7.538832 4.319697 4.927745 2.533474 0.000000 2.533492 4.681295 3.431320 2.162164 2.826499 3.523070 2.140911 1.108026 3.137591 2.994369 4.311658 4.880877 4.382630 5.406142 3.199530 5.509374 6.716093 6.303943 4.522861 7.069508 6.860187 7.844065 7.904815 3.807163 4.205249 2.407084 1.776471 0.000000 4.767141 2.965421 4.945827 3.441922 4.178282 2.669041 4.891561 4.717186 2.164904 3.934999 3.454297 2.174172 1.096807 4.659079 5.384637 5.932550 4.933582 2.736162 6.198014 4.112104 7.131634 6.338224 7.300311 4.786566 2.514746 5.956470 5.511107 5.234549 0.000000 5.140848 6.136344 4.694257 2.766916 5.103995 5.257691 4.087558 2.615654 4.177511 2.203451 3.469750 4.691872 4.939678 3.944767 1.094180 3.450381 5.388904 5.950080 2.139053 6.228341 4.647080 6.197191 5.892230 6.102351 6.056694 4.483390 2.089504 2.700368 6.019569 0.000000 6.974932 5.322628 7.011234 4.945499 6.535356 5.089548 7.008955 6.446195 4.137494 4.684463 3.475993 2.191583 2.729036 3.954237 5.937936 5.396122 3.462239 1.096279 6.220920 2.156908 6.211924 4.662633 5.908743 7.243171 4.962200 8.090275 7.031436 6.919066 2.501322 6.870131 0.000000 7.396203 8.075350 6.921728 4.680463 7.397321 7.263677 6.484637 4.999458 5.920454 3.470534 3.947264 5.389681 6.197079 3.466187 2.155167 2.190358 4.679136 6.222639 1.096634 5.941276 2.735229 4.925235 4.139290 8.432154 7.961914 6.942318 4.484106 5.055450 7.276905 2.464128 7.296827 0.000000 0.989320 3.936184 4.396596 4.026690 2.022620 2.730685 3.258118 3.753275 3.590867 5.265554 6.002287 5.712999 4.582707 7.338488 6.142641 7.975719 8.267776 6.880117 7.407473 8.031640 9.346681 9.591392 10.068870 2.394954 2.491531 3.520473 4.809478 3.447071 4.756854 5.993700 6.991915 8.154726 0.000000 3.986220 1.000127 1.936982 3.414822 2.551069 1.989827 2.757393 3.599349 2.716896 4.596891 5.118046 4.659628 3.513164 6.471561 5.683758 7.264861 7.285991 5.753271 6.885995 6.940459 8.623129 8.638722 9.226976 2.608417 2.851505 3.652068 4.143247 4.488735 3.619060 5.759699 5.816157 7.747414 4.366557 0.000000 4.395976 3.576330 0.988587 3.316646 3.267493 3.674370 2.041442 2.627638 3.753550 4.264672 5.329217 5.599611 4.905293 6.471703 4.687507 6.736033 7.633822 6.917027 5.912277 7.796115 8.053907 8.803687 8.985932 3.574530 4.766274 2.484019 2.429261 3.607054 5.517934 4.340900 7.362159 6.476019 5.213458 2.686899 0.000000 8.793292 7.502879 8.680746 6.237899 8.472161 7.169085 8.648121 7.741698 5.915390 5.407590 3.963554 3.463486 4.658429 3.475720 6.224159 4.682864 2.193234 2.157160 5.938844 1.096330 4.929502 2.732862 4.139252 9.316175 7.193751 9.689612 8.084320 8.146712 4.824950 7.302029 2.496864 6.859997 8.939145 7.813556 8.807164 0.000000 9.319783 9.535815 8.872835 6.375237 9.283048 8.816914 8.567266 7.100767 7.324237 4.959540 4.671725 5.937473 7.128129 3.464652 4.119042 2.178519 3.950064 6.210165 2.740806 5.398058 1.096267 3.442879 2.178657 10.337934 9.376917 9.182690 6.727672 7.223289 8.086930 4.805334 7.289964 2.507776 9.951093 9.322286 8.472146 6.009325 0.000000 10.049385 9.226730 9.797255 7.162371 9.838948 8.758577 9.694857 8.510383 7.312613 5.949914 4.671991 4.935132 6.333057 3.463117 6.204210 3.944892 2.176835 4.111017 5.389383 2.735082 3.441803 1.096375 2.178658 10.799181 8.964992 10.635257 8.591846 8.825257 6.816667 7.276037 4.823610 6.005404 10.358702 9.350008 9.707753 2.500034 4.346795 0.000000 10.657255 10.359722 10.284852 7.650127 10.551736 9.761387 10.092064 8.714506 8.234967 6.243338 5.382242 6.222711 7.609340 3.943906 5.899873 3.449727 3.451593 5.897281 4.680500 4.680630 2.173868 2.174391 1.095430 11.585486 10.149911 10.874663 8.534171 8.922317 8.351962 6.813004 6.829038 4.840850 11.134909 10.300000 10.000924 4.835873 2.506586 2.504588 0.000000 0.6084375 0.1643130 0.1398772 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 75222 LenC2= 12740 LenP2D= 41291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -995.792202665599 -995.911967276000 -0.119764610401 -996.097846752866 -0.185879476865 -996.107988231155 -0.010141478289 -996.117084600068 -0.009096368913 -996.123303031279 -0.006218431211 -996.123627826672 -0.000324795393 -996.123679403239 -0.000051576567 -996.123681828873 -0.000002425634 -996.123679524990 0.000002303883 -996.123655551591 0.000023973399 -996.123674822889 -0.000019271298 -996.123674675705 0.000000147184 -996.123674852999 -0.000000177295 -996.123674855324 -0.000000002325 -996.123674855610 -0.000000000286 -996.123674855571 0.000000000039 -996.123674855630 -0.000000000059 -996.123674856 18 9.927740212430e+02 -6.043817741233e+03 2.194556659605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -7.42833210e-02 -1.71702490e+00 1.49104867e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014803411 0.003225205 0.022229304 -0.016350892 0.029344807 -0.011938322 -0.010848682 0.024493245 -0.024983935 -0.005274029 -0.004026330 0.000065074 -0.006178576 0.007877277 -0.016821490 0.009703808 -0.011873211 0.011184685 0.012649318 -0.010415776 0.014720404 0.006662219 0.005074339 0.009967178 0.005350104 -0.003794677 0.007736195 -0.015826690 0.008694429 -0.001541877 0.010485850 -0.004427497 -0.000164365 -0.017561983 0.002875943 -0.000875829 -0.011156734 0.002198599 0.002029799 -0.010509455 0.001992299 0.000536063 0.016860760 -0.027480408 -0.000800151 0.017905988 0.000253247 -0.000532532 0.014177635 -0.007038799 -0.000358927 0.036477503 0.020148596 -0.000607717 -0.038789537 -0.018817983 0.000933013 -0.026623946 0.033953127 0.000676462 0.010906592 -0.008048927 -0.000231134 0.011508403 0.003930925 -0.000218805 0.009193193 -0.002944989 -0.000181491 -0.005807877 0.004377909 -0.009662604 -0.003912222 0.003822165 0.000407329 -0.007253290 -0.007074752 0.009742643 0.001617885 -0.008170941 -0.002098659 0.000608344 -0.006407496 0.005279985 -0.001364374 0.004297489 -0.000069868 -0.005403250 -0.002264530 0.000202930 -0.004422763 0.003805314 0.000013683 0.003656870 -0.004210533 0.000106840 -0.010023800 -0.011025135 0.009697799 0.000365484 -0.013058515 -0.013278004 0.002502623 -0.010413666 -0.010928962 0.005434772 0.002379406 -0.000149400 -0.001007571 -0.006269227 0.000070830 0.001238918 0.006215168 -0.000044045 0.006205993 -0.001196099 -0.000112099 0.038789537 0.011356765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.151575242290 -996.151544632768 0.000030609523 -996.151544950939 -0.000000318171 -996.151504120654 0.000040830285 -996.151512819502 -0.000008698848 -996.151511477981 0.000001341521 -996.151512986491 -0.000001508510 -996.151513023646 -0.000000037155 -996.151513024443 -0.000000000798 -996.151513024643 -0.000000000200 -996.151513024680 -0.000000000036 -996.151513024654 0.000000000025 -996.151513025 12 9.912428793881e+02 -5.998283302383e+03 2.172781222057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784478 -18.773242 -18.740711 -9.968078 -9.958964 -9.952471 -9.920099 -9.917883 -9.917584 -9.917519 -9.916778 -9.916425 -9.914836 -9.911959 -9.911920 -9.909497 -9.908859 -9.908365 -9.907021 -9.906981 -9.906855 -9.906562 -9.902306 -0.954164 -0.938164 -0.909932 -0.813084 -0.780018 -0.756357 -0.742513 -0.715064 -0.697677 -0.678148 -0.674856 -0.659481 -0.635077 -0.595783 -0.570203 -0.567680 -0.556769 -0.549346 -0.525258 -0.496481 -0.485207 -0.468958 -0.462939 -0.456368 -0.444626 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2.744118 2.912449 3.022085 2.867965 3.097671 2.835861 2.919143 3.277344 3.253840 3.171338 2.849028 2.933193 3.042436 2.924921 2.964053 3.054850 4.877485 4.823487 4.888031 57.413565 57.413049 57.412505 57.404435 57.408627 57.406145 57.405604 57.407149 57.401525 57.411781 57.387726 57.398522 57.406261 57.405704 57.395483 57.399226 57.394011 57.395920 57.392102 57.386878 105.849676 105.848769 105.846522 9.912428793881D+02 PT13187.400S 2017-07-22T15:53:35.000+02:00 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.422756 -0.431630 -0.427682 0.089034 -0.184511 -0.273282 -0.251360 -0.502747 0.284815 0.329003 0.005029 0.540387 -0.708774 -0.022596 -0.483094 0.528535 0.508091 -0.528345 -0.535540 -0.516620 -0.477244 -0.472058 -0.251883 0.256961 0.267470 0.220379 0.210906 0.238517 0.263091 0.239292 0.247868 0.239558 0.340514 0.362144 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224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78448 -18.77324 -18.74071 -9.96808 -9.95896 -9.95247 -9.92010 -9.91788 -9.91758 -9.91752 -9.91678 -9.91642 -9.91484 -9.91196 -9.91192 -9.90950 -9.90886 -9.90837 -9.90702 -9.90698 -9.90685 -9.90656 -9.90231 -0.95416 -0.93816 -0.90993 -0.81308 -0.78002 -0.75636 -0.74251 -0.71506 -0.69768 -0.67815 -0.67486 -0.65948 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13235 0.85947 0.94299 0.92524 1.32478 1.14770 0.96541 0.51082 0.39760 0.24751 1.13237 0.85943 0.94612 0.91597 1.31304 1.14618 0.97346 0.52393 0.39700 0.23030 1.13231 0.85955 0.93748 0.92217 1.30305 1.16738 0.97615 0.50367 0.42672 0.26151 1.17435 0.81370 0.74692 0.45446 0.90903 0.90610 0.77000 -0.09928 -0.01008 0.21135 1.17444 0.81397 0.73805 0.62056 0.94576 0.89135 0.71081 0.21819 0.07964 0.02213 1.17442 0.81391 0.73420 0.65365 0.87903 0.89472 0.78274 0.06699 0.15951 0.12500 1.17446 0.81396 0.74022 0.60269 0.92455 0.92052 0.69033 0.11318 0.15224 0.01072 1.17421 0.81412 0.71968 0.66618 0.86361 0.89761 0.93540 0.05474 0.16876 0.24780 1.17435 0.81372 0.74939 0.45227 0.90422 0.92080 0.77385 -0.09257 -0.24030 0.22199 1.17431 0.81373 0.74661 0.49635 0.92097 0.91274 0.78265 -0.14802 -0.19715 0.22213 1.17430 0.81364 0.74629 0.50468 0.92020 0.91996 0.77794 -0.07104 -0.01485 0.21826 1.17432 0.81376 0.75231 0.44434 0.93060 0.91443 0.77381 -0.12154 -0.39233 0.20471 1.17434 0.81384 0.74607 0.62491 0.92397 0.94268 0.75680 0.21043 0.26209 0.24716 1.17430 0.81364 0.74612 0.51467 0.92013 0.91902 0.77860 -0.04303 -0.03809 0.22120 1.17435 0.81395 0.74737 0.57359 0.93856 0.92019 0.76151 0.14207 0.12596 0.25715 1.17434 0.81380 0.75501 0.43844 0.92734 0.91576 0.76984 -0.10965 -0.38770 0.20585 1.17434 0.81381 0.75498 0.43762 0.92517 0.91621 0.76861 -0.20544 -0.27133 0.20730 1.17437 0.81395 0.74969 0.57183 0.92935 0.92996 0.75618 0.16135 0.16289 0.25101 1.17437 0.81394 0.74888 0.57395 0.92882 0.92875 0.75695 0.19354 0.14232 0.25140 1.17437 0.81397 0.74908 0.57162 0.93972 0.91586 0.76033 0.20420 0.10292 0.25320 1.17437 0.81400 0.75040 0.56504 0.91490 0.93855 0.76131 0.08503 0.21207 0.25595 1.17437 0.81400 0.75048 0.56802 0.92049 0.93289 0.75993 0.10177 0.18985 0.25507 1.17440 0.81413 0.75292 0.53510 0.94046 0.91604 0.75344 0.14461 -0.03299 0.24692 0.51319 0.22691 0.51782 0.25653 0.51688 0.24426 0.51315 0.27398 0.50382 0.22658 0.51487 0.22573 0.51904 0.24891 0.51594 0.23991 0.51590 0.24959 0.48729 0.16266 0.46856 0.16496 0.48430 0.15773 0.51563 0.24737 0.51615 0.24155 0.51593 0.24311 0.51631 0.25728 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453855 -0.437793 -0.489979 0.123440 -0.214907 -0.284165 -0.142864 -0.542115 0.322279 0.275678 0.010635 0.505582 -0.702294 -0.006543 -0.454705 0.496969 0.478732 -0.500594 -0.512920 -0.485260 -0.471598 -0.466866 -0.245038 0.259906 0.225653 0.238852 0.212877 0.269602 0.259397 0.232059 0.244142 0.234515 0.350054 0.366477 0.357972 0.236998 0.242301 0.240964 0.226415 0.00000 1.37817392e-01 -8.67243899e-01 1.65434806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3503 -2.2043 0.4205 2.2712 -122.7137 -119.7478 -135.3539 7.2226 -5.4562 9.8084 3.2247 6.1907 -9.4154 7.2226 -5.4562 9.8084 96.2272 0.0558 -4.7927 33.9465 -11.6772 32.6105 -25.6709 5.3697 1.2367 -38.2198 -7179.5504 -1820.8992 -405.5751 3.9865 -212.7685 38.8028 43.7624 -0.0079 44.3502 -1530.7570 -1376.7239 -433.8010 147.3552 -5.8350 -21.2905 0 -996.151513 4.423E-9 2.343E-5 2.3975016,4.6026298,-7.0001313,5.3698628,-4.0565587,7.2922705 C01 [X(C20H16O3)] 0.1378174 -0.8672439 0.1654348 @ -0.000024949 0.000029156 -0.000090929 0.000025115 -0.000013796 0.000019998 -0.000027818 -0.000013280 0.000016323 0.000012974 0.000003810 -0.000006824 0.000027051 -0.000036516 0.000128032 -0.000005725 0.000098723 -0.000096576 -0.000040695 0.000002122 0.000000394 0.000015793 -0.000008485 0.000016810 0.000008795 0.000006816 0.000008935 -0.000022079 -0.000021767 -0.000001903 0.000020662 0.000008967 -0.000000754 0.000011133 0.000009535 -0.000002321 -0.000019681 -0.000014653 0.000000951 -0.000017965 0.000002231 0.000002356 -0.000004615 -0.000000039 -0.000000862 0.000001978 -0.000018882 0.000002043 0.000004635 0.000012842 0.000000598 -0.000001586 0.000000447 -0.000001765 -0.000003620 -0.000004616 0.000005706 0.000007588 -0.000000992 -0.000001405 0.000005453 -0.000005937 0.000005250 0.000011132 -0.000008163 0.000001090 0.000003850 -0.000003814 0.000003228 -0.000014604 0.000009733 -0.000019662 -0.000000317 -0.000005225 -0.000000901 -0.000004474 0.000029744 0.000022890 -0.000013081 0.000001278 0.000004685 -0.000001451 -0.000002228 0.000011251 0.000005355 0.000005114 -0.000003551 0.000002929 -0.000005451 0.000004370 0.000005844 0.000002839 -0.000002566 -0.000006512 -0.000005542 0.000002897 0.000011536 -0.000054968 -0.000023839 -0.000008910 0.000006556 -0.000001496 0.000032959 0.000010592 -0.000013604 0.000001642 0.000000776 -0.000000369 -0.000002749 -0.000008019 0.000005418 0.000002074 -0.000001943 0.000001715 0.000002333 -0.000006964 0.000004388 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000148930 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3595.inp" -scrdir="/scratch/" chk=000148930-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 000148930 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000027 0.013610 0.002124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.057632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1838.1076787591 262 616 262 80 80 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 39 39 39 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.764916 0.000000 3.662724 2.748312 0.000000 3.347498 3.536256 3.116226 0.000000 1.472380 2.466223 2.395523 2.941625 0.000000 2.519216 1.478019 2.843524 2.586129 1.547394 0.000000 2.380047 3.173506 1.485990 2.562595 1.536950 2.532132 0.000000 2.836618 3.934674 2.509892 1.524594 2.526946 3.006987 1.535881 0.000000 3.199190 2.485693 3.241070 1.420993 2.578029 1.528956 2.895756 2.553226 0.000000 4.621909 4.733449 4.304558 1.433065 4.368686 3.888417 3.876809 2.567087 2.464710 0.000000 5.536972 5.085660 5.298696 2.491167 5.246893 4.380042 5.033736 3.891716 2.852785 1.444130 0.000000 5.443857 4.397684 5.358513 2.875202 5.040357 3.837234 5.202790 4.399724 2.469928 2.496556 1.442496 0.000000 4.393971 3.094105 4.453523 2.457507 3.859719 2.511702 4.295084 3.852972 1.412291 2.838372 2.457832 1.414121 0.000000 6.865933 6.477981 6.571212 3.810192 6.652499 5.817954 6.334022 5.072070 4.291081 2.505012 1.438339 2.489420 3.771558 0.000000 5.385770 5.964576 4.963882 2.527495 5.280778 5.112942 4.470862 2.984448 3.811086 1.450523 2.475915 3.802472 4.287847 2.850787 0.000000 7.385278 7.408250 6.998888 4.334064 7.265113 6.683840 6.693756 5.280631 5.174522 2.901063 2.497003 3.810915 4.954766 1.441948 2.467082 0.000000 7.914999 7.180729 7.674436 4.990502 7.673493 6.639997 7.525048 6.365265 5.165693 3.824198 2.499411 2.877516 4.291469 1.444247 4.294993 2.493864 0.000000 6.730661 5.398332 6.675719 4.323050 6.340835 5.013211 6.610278 5.847614 3.803076 3.814128 2.492735 1.447964 2.504561 2.858117 4.968208 4.299938 2.463726 0.000000 6.697266 7.147376 6.259601 3.792852 6.631611 6.344912 5.848835 4.368228 4.941320 2.476917 2.850688 4.293141 5.125550 2.478309 1.383977 1.444850 3.801911 5.155727 0.000000 7.821311 6.679863 7.685534 5.166188 7.503052 6.264438 7.609371 6.661027 4.935257 4.311318 2.867334 2.465334 3.763296 2.490161 5.158534 3.809258 1.448173 1.382098 4.968239 0.000000 8.774119 8.766294 8.370183 5.755631 8.685788 8.077511 8.098368 6.672210 6.558505 4.322714 3.789880 4.962782 6.219063 2.473415 3.772811 1.421759 2.853802 5.139466 2.510038 4.301801 0.000000 9.215226 8.576472 8.931074 6.254235 9.022549 8.040168 8.784330 7.543209 6.549732 4.976184 3.788779 4.298334 5.712154 2.471186 5.133708 2.848523 1.420938 3.767636 4.293020 2.509012 2.449574 0.000000 9.591596 9.276446 9.234085 6.571018 9.464838 8.666062 9.032092 7.672587 7.139544 5.174205 4.286814 5.154696 6.530935 2.848478 4.926616 2.459568 2.463020 4.926735 3.795021 3.798824 1.410383 1.411914 0.000000 2.139070 2.522411 2.623539 3.981234 1.108402 2.161257 2.179961 3.489965 3.488198 5.414191 6.250159 5.931948 4.659582 7.669717 6.323217 8.314798 8.644705 7.163915 7.680940 8.385906 9.736043 10.012733 10.495636 0.000000 2.690375 2.041702 3.901253 3.375287 2.176121 1.107050 3.472626 3.900299 2.164479 4.557096 4.840318 4.075280 2.699739 6.246674 5.841107 7.224144 6.917692 5.063361 7.009012 6.375965 8.582227 8.328904 9.062324 2.581118 0.000000 2.623592 4.096792 2.127077 3.505030 2.175459 3.493419 1.107263 2.178424 3.960101 4.722678 5.980692 6.250449 5.369377 7.221431 5.077496 7.436031 8.474350 7.672128 6.444713 8.637276 8.814056 9.689397 9.837099 2.500949 4.318757 0.000000 3.860016 4.669029 2.731645 2.181757 3.478337 3.961904 2.164674 1.107996 3.397148 2.757398 4.161887 4.912855 4.582164 5.147175 2.706987 5.105057 6.515789 6.333017 4.018439 6.994099 6.428631 7.576543 7.538832 4.319697 4.927745 2.533474 0.000000 2.533492 4.681295 3.431320 2.162165 2.826500 3.523070 2.140912 1.108026 3.137592 2.994369 4.311658 4.880877 4.382630 5.406142 3.199530 5.509375 6.716093 6.303944 4.522860 7.069508 6.860186 7.844065 7.904815 3.807164 4.205249 2.407084 1.776471 0.000000 4.767141 2.965421 4.945827 3.441921 4.178282 2.669041 4.891561 4.717186 2.164904 3.934999 3.454297 2.174172 1.096807 4.659079 5.384637 5.932550 4.933582 2.736162 6.198013 4.112104 7.131634 6.338224 7.300311 4.786566 2.514747 5.956470 5.511107 5.234550 0.000000 5.140847 6.136344 4.694256 2.766915 5.103995 5.257691 4.087558 2.615654 4.177511 2.203451 3.469750 4.691872 4.939677 3.944767 1.094180 3.450382 5.388904 5.950080 2.139053 6.228341 4.647080 6.197191 5.892230 6.102351 6.056694 4.483390 2.089503 2.700368 6.019569 0.000000 6.974933 5.322628 7.011234 4.945499 6.535356 5.089548 7.008955 6.446196 4.137494 4.684463 3.475993 2.191583 2.729037 3.954236 5.937936 5.396121 3.462239 1.096279 6.220920 2.156908 6.211924 4.662633 5.908743 7.243171 4.962200 8.090275 7.031436 6.919066 2.501322 6.870130 0.000000 7.396203 8.075350 6.921728 4.680463 7.397321 7.263677 6.484637 4.999458 5.920454 3.470534 3.947264 5.389680 6.197078 3.466187 2.155168 2.190358 4.679135 6.222639 1.096634 5.941275 2.735228 4.925235 4.139289 8.432154 7.961914 6.942319 4.484106 5.055450 7.276904 2.464129 7.296826 0.000000 0.989321 3.936183 4.396596 4.026690 2.022619 2.730684 3.258118 3.753274 3.590867 5.265554 6.002287 5.712999 4.582707 7.338488 6.142640 7.975719 8.267775 6.880117 7.407472 8.031640 9.346681 9.591392 10.068871 2.394954 2.491531 3.520473 4.809478 3.447071 4.756854 5.993700 6.991914 8.154726 0.000000 3.986220 1.000126 1.936983 3.414822 2.551070 1.989827 2.757393 3.599349 2.716896 4.596891 5.118046 4.659629 3.513165 6.471561 5.683759 7.264862 7.285991 5.753272 6.885995 6.940460 8.623130 8.638723 9.226977 2.608417 2.851505 3.652069 4.143248 4.488736 3.619061 5.759699 5.816157 7.747415 4.366556 0.000000 4.395975 3.576330 0.988586 3.316646 3.267493 3.674370 2.041442 2.627638 3.753550 4.264672 5.329217 5.599611 4.905293 6.471703 4.687507 6.736033 7.633821 6.917027 5.912277 7.796115 8.053907 8.803687 8.985933 3.574530 4.766274 2.484020 2.429261 3.607055 5.517933 4.340900 7.362158 6.476019 5.213458 2.686899 0.000000 8.793292 7.502879 8.680746 6.237899 8.472161 7.169085 8.648121 7.741698 5.915390 5.407590 3.963554 3.463485 4.658429 3.475719 6.224159 4.682863 2.193234 2.157159 5.938844 1.096330 4.929502 2.732862 4.139253 9.316175 7.193752 9.689612 8.084320 8.146713 4.824950 7.302028 2.496864 6.859996 8.939145 7.813557 8.807164 0.000000 9.319782 9.535815 8.872835 6.375237 9.283049 8.816914 8.567266 7.100767 7.324237 4.959540 4.671725 5.937473 7.128129 3.464653 4.119041 2.178519 3.950065 6.210166 2.740806 5.398058 1.096267 3.442879 2.178657 10.337935 9.376917 9.182690 6.727672 7.223289 8.086930 4.805334 7.289964 2.507775 9.951093 9.322286 8.472146 6.009325 0.000000 10.049385 9.226730 9.797256 7.162371 9.838949 8.758577 9.694858 8.510384 7.312613 5.949915 4.671991 4.935132 6.333058 3.463117 6.204211 3.944892 2.176836 4.111017 5.389384 2.735082 3.441804 1.096376 2.178659 10.799182 8.964993 10.635258 8.591847 8.825258 6.816667 7.276038 4.823610 6.005405 10.358703 9.350009 9.707753 2.500033 4.346796 0.000000 10.657254 10.359722 10.284852 7.650126 10.551736 9.761386 10.092064 8.714506 8.234966 6.243338 5.382242 6.222710 7.609339 3.943905 5.899873 3.449727 3.451592 5.897281 4.680500 4.680629 2.173868 2.174390 1.095429 11.585486 10.149911 10.874663 8.534170 8.922317 8.351961 6.813004 6.829037 4.840850 11.134908 10.300000 10.000924 4.835873 2.506587 2.504588 0.000000 C20H16O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,22,21,20,18,19,15,13,8,17,16,12,10,4,9,7,14,11,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:39OOOC3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s4s6;s4;s10;s11;s9s12;s11;s10;s14;s14;s12;s15s16;s17s18;s16;s17;s21s22;s5;s6;s7;s8;s8;s13;s15;s18;s19;s1;s2;s3;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6084375 0.1643130 0.1398772 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= 75222 LenC2= 12740 LenP2D= 41291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.61D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -995.854267075995 -995.961786702542 -0.107519626547 -996.128059584235 -0.166272881693 -996.140829005087 -0.012769420853 -996.147112460367 -0.006283455279 -996.151448223385 -0.004335763018 -996.151598943226 -0.000150719841 -996.151625165098 -0.000026221872 -996.151628036816 -0.000002871718 -996.151508560838 0.000119475977 -996.151523469669 -0.000014908831 -996.151522402203 0.000001067466 -996.151523663953 -0.000001261750 -996.151523687351 -0.000000023398 -996.151523689135 -0.000000001784 -996.151523689355 -0.000000000220 -996.151523689394 -0.000000000038 -996.151523689451 -0.000000000057 -996.151523689 18 9.912428117026e+02 -5.998283104705e+03 2.172781090554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 780000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.56D+03 3.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.57D+02 3.71D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.11D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.68D-03 3.34D-03. 93 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.23D-07 5.93D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.07D-11 7.94D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.25D-14 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.151 -12.595 242.446 -5.817 2.673 114.720 848.907 -62.122 553.481 -17.366 2.851 192.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6329.100S 2017-07-22T16:20:08.000+02:00 -18.78447 -18.77324 -18.74071 -9.96808 -9.95896 -9.95247 -9.92010 -9.91788 -9.91759 -9.91752 -9.91678 -9.91643 -9.91484 -9.91196 -9.91192 -9.90950 -9.90886 -9.90837 -9.90702 -9.90698 -9.90686 -9.90656 -9.90231 -0.95416 -0.93816 -0.90993 -0.81309 -0.78002 -0.75636 -0.74251 -0.71507 -0.69768 -0.67815 -0.67486 -0.65948 -0.63508 -0.59578 -0.57020 -0.56768 -0.55677 -0.54935 -0.52526 -0.49648 -0.48521 -0.46896 -0.46294 -0.45637 -0.44463 -0.43675 -0.42106 -0.41441 -0.41056 -0.40440 -0.39825 -0.38481 -0.38145 -0.36949 -0.36771 -0.36380 -0.35279 -0.35016 -0.34290 -0.34061 -0.32570 -0.32263 -0.31815 -0.31088 -0.30772 -0.30327 -0.29150 -0.27917 -0.26183 -0.26048 -0.24479 -0.24101 -0.23578 -0.22976 -0.21468 -0.20035 -0.17893 -0.08523 -0.05690 -0.04018 -0.01717 0.00117 0.01380 0.03971 0.05830 0.07736 0.08679 0.09964 0.10193 0.10653 0.11235 0.11835 0.12086 0.12258 0.12874 0.12909 0.13575 0.13967 0.15254 0.15977 0.16416 0.16704 0.17266 0.17849 0.18319 0.18642 0.19565 0.19893 0.20469 0.21670 0.22279 0.22704 0.23350 0.24393 0.24709 0.25344 0.25525 0.26039 0.26587 0.28121 0.28524 0.28793 0.29294 0.30338 0.31297 0.31705 0.32086 0.32243 0.32767 0.33150 0.33688 0.34206 0.34995 0.35393 0.35968 0.36618 0.36849 0.37017 0.37293 0.37887 0.38227 0.38589 0.39344 0.39741 0.40240 0.40414 0.40776 0.41432 0.42058 0.42707 0.43671 0.44145 0.44368 0.44979 0.46037 0.46285 0.46901 0.47931 0.49374 0.49942 0.50978 0.51245 0.52827 0.54089 0.55017 0.55240 0.56373 0.57522 0.59031 0.60566 0.61332 0.61731 0.62877 0.63760 0.64683 0.65713 0.66348 0.67188 0.67337 0.67955 0.68707 0.70568 0.71458 0.72833 0.76771 0.77467 0.79045 0.80186 0.80668 0.83989 0.85015 0.86355 0.87798 0.88137 0.90930 0.92678 0.93836 0.94384 0.95812 0.96779 0.97060 0.98129 0.99795 1.00233 1.00423 1.01554 1.01932 1.03227 1.04992 1.05429 1.09285 1.10075 1.11653 1.12734 1.13238 1.15299 1.15675 1.19059 1.20012 1.20633 1.22956 1.23628 1.26813 1.27575 1.28989 1.31240 1.33085 1.37070 1.40823 1.42086 1.44114 1.45636 1.48373 1.68214 1.72609 1.79958 22.25733 22.47860 22.50609 22.51850 22.54257 22.59291 22.60649 22.61398 22.64316 22.64704 22.66720 22.67692 22.69478 22.72821 22.76739 22.77077 22.78044 22.80526 22.80631 22.84735 41.48970 41.50968 41.54963 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.453865 -0.437795 -0.489998 0.123453 -0.214878 -0.284139 -0.142838 -0.542164 0.322158 0.275784 0.010690 0.505568 -0.702295 -0.006519 -0.454720 0.496958 0.478710 -0.500607 -0.512951 -0.485239 -0.471612 -0.466859 -0.245029 0.259900 0.225651 0.238849 0.212874 0.269612 0.259401 0.232053 0.244146 0.234519 0.350054 0.366472 0.357970 0.236999 0.242307 0.240963 0.226414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.103811 -0.071323 -0.132029 0.123453 0.045022 -0.058487 0.096011 -0.059677 0.322158 0.275784 0.010690 0.505568 -0.442894 -0.006519 -0.222666 0.496958 0.478710 -0.256461 -0.278432 -0.248240 -0.229305 -0.225896 -0.018615 0.00000 1.27194468e-01 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