Gaussian 09 GINC-KIMIK2030 CBGUSER 000186554 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,7,13,4,11,6,15,14,10,3,5,2,8,12,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s4;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2879.inp" -scrdir="/scratch/" chk=000186554.chk nprocshared=4 mem=7GB #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 000186554 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 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 5 34 3 4 8 6 11 7 22 23 6 7 24 25 26 27 28 9 13 10 12 11 16 29 14 15 17 30 17 19 18 20 18 31 32 33 21 35 21 36 37 1.4333 0.9788 1.4066 1.5054 1.4148 1.5036 1.4032 1.53 1.1116 1.1126 1.5355 1.5328 1.1159 1.1131 1.1112 1.1075 1.1078 1.4216 1.4549 1.4224 1.4456 1.3988 1.4541 1.0895 1.4214 1.4234 1.3548 1.091 1.4514 1.4049 1.4536 1.4034 1.354 1.0898 1.0899 1.0897 1.3957 1.0885 1.3975 1.0887 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 4 2 2 6 2 2 2 7 7 22 1 1 1 6 6 7 3 3 3 5 5 25 4 4 4 5 5 27 2 2 9 8 8 10 9 9 11 3 3 10 9 9 14 8 8 17 12 12 17 12 12 18 10 10 18 13 13 14 15 15 16 14 14 21 15 15 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 34 4 8 8 6 11 11 7 22 23 22 23 23 6 7 24 7 24 24 5 25 26 25 26 26 5 27 28 27 28 28 9 13 13 10 12 12 11 16 16 10 29 29 14 15 15 17 30 30 17 19 19 18 20 20 18 31 31 14 32 32 16 33 33 21 35 35 21 36 36 20 37 37 110.9368 120.7498 119.6449 119.5868 122.5783 120.3608 117.0548 113.8017 110.2889 108.5703 108.7296 109.6248 105.4964 110.2633 110.8969 101.367 111.6937 110.9253 111.2574 115.2186 109.792 108.6105 108.1012 109.1783 105.5001 111.7325 110.0529 109.7368 109.3453 109.4906 106.3342 119.7693 122.5064 117.7243 119.9897 120.511 119.4992 119.2149 119.0545 121.7306 121.0201 119.5912 119.3887 120.087 120.2158 119.6972 121.98 117.6816 120.3378 118.3727 119.5579 122.0694 118.7323 119.4367 121.831 121.3107 117.3836 121.3057 121.3243 121.1941 117.4815 121.1875 117.4626 121.3499 120.2358 119.8464 119.9178 120.3395 119.8725 119.788 120.7329 119.6748 119.5923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 11 11 11 2 2 6 6 2 2 2 22 22 22 23 23 23 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 2 2 13 13 2 2 9 9 8 8 12 12 8 8 10 10 9 9 16 16 9 9 11 11 9 9 15 15 9 9 14 14 8 8 30 30 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 10 10 31 31 14 14 35 35 15 15 36 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 5 5 5 3 3 3 3 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 6 7 24 6 11 6 11 7 22 23 7 22 23 9 13 9 13 5 25 26 5 25 26 10 29 10 29 5 27 28 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 10 12 10 12 17 30 17 30 11 16 11 16 14 15 14 15 3 29 3 29 18 31 18 31 17 19 17 19 18 20 18 20 14 32 14 32 13 32 13 32 21 35 21 35 16 33 16 33 21 36 21 36 15 33 15 33 20 37 20 37 19 37 19 37 -59.7186 64.5261 -177.2703 -2.3941 178.5301 179.177 0.1011 20.8991 143.3946 -101.4739 -160.671 -38.1755 76.956 0.0525 -179.9807 -178.3949 1.572 11.1324 133.4404 -111.6702 -169.763 -47.455 67.4344 -0.1806 179.8976 -179.3061 0.772 -47.704 73.9723 -169.346 -171.0527 -49.3764 67.3053 74.0866 -164.2371 -47.5554 86.0801 -37.13 -151.4207 -37.7044 -160.9145 84.7949 -162.4449 74.345 -39.9457 -67.1042 170.8123 54.6798 56.3223 -65.7613 178.1063 -179.1225 58.7939 -57.3385 -0.1295 179.7438 179.9021 -0.2246 -179.7159 0.539 0.2516 -179.4936 0.053 179.988 -179.8216 0.1134 0.0204 -179.9274 179.8943 -0.0535 0.1019 -179.9762 -179.8313 0.0907 -0.0831 179.9348 179.8502 -0.1319 0.1665 -179.9196 -179.8855 0.0284 -0.0385 179.9363 -179.9865 -0.0116 -0.0666 -179.9959 179.672 -0.2574 -0.1454 179.7865 179.943 -0.1251 -0.0241 179.9785 179.8865 -0.1109 0.0713 -179.9456 -179.9029 0.0802 -0.0096 -179.9967 179.9644 -0.0227 -0.0105 -179.9929 179.971 -0.0115 0.0029 -179.9989 -179.9998 -0.0015 0.0142 -179.984 -179.9986 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11219 LenP2D= 36906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00630 0.00886 0.01138 0.01306 0.01503 0.01551 0.01635 0.01665 0.01686 0.01712 0.01737 0.01806 0.01839 0.01918 0.01980 0.01991 0.01999 0.02014 0.02074 0.02077 0.02085 0.02109 0.02134 0.02221 0.02259 0.02735 0.03287 0.04045 0.04623 0.04851 0.05354 0.05773 0.06440 0.06703 0.08133 0.08379 0.09384 0.09592 0.09734 0.11667 0.14250 0.15498 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16676 0.17690 0.19820 0.22128 0.22432 0.22693 0.23490 0.23600 0.24344 0.24513 0.24849 0.24958 0.24989 0.25349 0.27916 0.28690 0.28808 0.31106 0.31824 0.31898 0.32249 0.32282 0.32404 0.32454 0.32567 0.32836 0.32877 0.34710 0.34827 0.34837 0.34845 0.34852 0.34879 0.34918 0.34953 0.34979 0.35719 0.36322 0.37330 0.38436 0.38734 0.39425 0.40074 0.41299 0.42376 0.42875 0.43578 0.44812 0.44980 0.45387 0.46004 0.47071 0.51158 0.51904 0.52660 RFO step: Lambda=-1.15100182D-07. 1 2 0.00079755 0.00000048 0.00000318 0.00000315 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.79563 1.87495 2.69192 2.89087 2.71266 2.89102 2.67306 2.92058 2.09070 2.09766 2.90977 2.91248 2.08482 2.08992 2.09639 2.09407 2.08760 2.72696 2.74069 2.72493 2.71799 2.67358 2.73656 2.07454 2.72435 2.72863 2.61569 2.06717 2.73055 2.68706 2.73669 2.68497 2.61208 2.07198 2.07234 2.07184 2.66526 2.07165 2.66836 2.07185 2.07001 1.89294 2.11079 2.08219 2.09012 2.12306 2.09470 2.06543 1.99552 1.91541 1.90589 1.89572 1.90429 1.84063 1.94489 1.94532 1.80457 1.91019 1.92750 1.92965 1.96929 1.91575 1.91045 1.90956 1.89516 1.86034 1.94283 1.92102 1.91307 1.89190 1.91755 1.87618 2.09859 2.13160 2.05299 2.08817 2.10744 2.08758 2.07141 2.07940 2.13236 2.13107 2.07614 2.07597 2.09714 2.09873 2.08731 2.12480 2.08003 2.07835 2.06482 2.08432 2.13405 2.07357 2.08049 2.12912 2.11454 2.06564 2.10301 2.11910 2.09765 2.06643 2.11253 2.06665 2.10400 2.10446 2.08133 2.09739 2.10766 2.07985 2.09567 2.10212 2.09120 2.08986 -0.85501 1.28457 -2.92544 -0.00843 3.13299 -3.13643 0.00499 0.19913 2.33393 -1.93962 -2.95612 -0.82132 1.18832 -0.01756 3.12119 3.13746 -0.00697 0.36113 2.49576 -1.75128 -2.78029 -0.64567 1.39048 0.01417 -3.13166 -3.12759 0.00977 -0.73754 1.36058 -2.86258 -2.88304 -0.78492 1.27511 1.40208 -2.78299 -0.72296 1.27520 -0.86290 -2.88690 -0.88444 -3.02254 1.23665 -3.01269 1.13240 -0.89160 -1.07129 3.09667 1.05114 1.08809 -1.02714 -3.07267 -3.06813 1.09982 -0.94571 0.01154 -3.13117 -3.12734 0.01313 3.13331 -0.01256 -0.01105 3.12626 0.00702 -3.14085 -3.13347 0.00185 -0.00585 3.13774 3.13463 -0.00497 -0.02007 3.12576 3.12800 -0.00935 0.00262 -3.14010 3.13770 -0.00501 -0.00394 3.13965 3.13566 -0.00392 0.00371 -3.13912 -3.13589 0.00446 0.00143 -3.14110 -3.13589 0.00477 0.00621 -3.13446 -3.13745 0.00506 0.00080 -3.14138 -3.13870 0.00230 0.00075 3.14080 -3.13956 0.00048 -0.00189 3.14052 3.13842 -0.00235 -0.00393 3.13925 3.13881 -0.00120 0.00181 -3.14129 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0.00065 0.00040 0.00010 0.00028 0.00036 0.00053 0.00024 0.00034 0.00042 0.00041 0.00051 0.00059 0.00036 0.00020 0.00019 0.00004 -0.00039 -0.00040 -0.00016 -0.00063 -0.00064 -0.00039 -0.00059 -0.00061 -0.00036 -0.00061 -0.00080 -0.00070 -0.00013 -0.00031 -0.00022 -0.00039 -0.00058 -0.00049 0.00042 0.00035 0.00026 0.00013 0.00007 -0.00003 0.00034 0.00028 0.00018 0.00015 0.00010 -0.00002 -0.00007 -0.00019 -0.00014 -0.00002 0.00003 -0.00015 -0.00010 -0.00010 -0.00005 0.00011 0.00005 0.00007 0.00000 -0.00010 0.00005 -0.00016 0.00000 0.00007 -0.00006 0.00012 -0.00001 -0.00008 -0.00004 -0.00001 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00006 0.00009 0.00001 0.00004 -0.00001 -0.00005 -0.00005 -0.00009 -0.00001 0.00005 0.00003 0.00009 -0.00002 0.00001 0.00000 0.00002 0.00006 0.00003 0.00004 0.00001 -0.00003 -0.00006 0.00010 0.00008 0.00001 0.00003 -0.00005 -0.00003 -0.00004 -0.00005 -0.00001 -0.00003 -0.00031 0.00007 0.00009 0.00000 -0.00003 -0.00011 -0.00002 0.00018 -0.00003 0.00008 0.00007 -0.00005 0.00007 0.00002 -0.00003 -0.00007 0.00001 0.00007 -0.00008 0.00002 -0.00007 0.00009 -0.00005 0.00002 0.00004 0.00003 0.00012 -0.00001 -0.00004 0.00005 -0.00004 0.00006 0.00010 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00018 0.00002 0.00017 0.00013 0.00018 -0.00035 0.00014 -0.00008 -0.00004 0.00013 -0.00050 0.00063 -0.00022 -0.00014 0.00014 -0.00003 0.00020 0.00006 -0.00002 -0.00028 0.00007 -0.00019 0.00027 -0.00003 0.00011 -0.00038 0.00023 -0.00001 -0.00004 0.00005 0.00006 -0.00001 -0.00004 -0.00006 0.00008 -0.00002 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00003 -0.00005 0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00008 -0.00005 -0.00003 -0.00004 -0.00006 0.00010 -0.00001 0.00002 0.00000 -0.00007 -0.00003 0.00009 0.00001 -0.00003 0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00251 0.00196 0.00225 -0.00092 -0.00090 -0.00037 -0.00035 0.00024 0.00065 0.00050 -0.00032 0.00010 -0.00005 0.00024 0.00015 0.00079 0.00069 0.00129 0.00139 0.00162 0.00126 0.00137 0.00160 0.00019 0.00010 0.00021 0.00012 0.00006 0.00026 0.00068 -0.00037 -0.00017 0.00025 -0.00036 -0.00016 0.00027 -0.00171 -0.00193 -0.00185 -0.00101 -0.00123 -0.00115 -0.00095 -0.00117 -0.00109 0.00055 0.00026 0.00012 0.00022 -0.00007 -0.00020 -0.00001 -0.00031 -0.00044 0.00001 -0.00010 0.00010 -0.00001 -0.00006 -0.00003 -0.00016 -0.00013 -0.00017 -0.00019 -0.00006 -0.00008 0.00013 0.00013 0.00002 0.00002 0.00007 0.00016 0.00009 0.00018 0.00009 0.00000 0.00007 -0.00002 -0.00010 0.00000 -0.00010 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00019 0.00019 0.00016 0.00016 -0.00006 -0.00006 -0.00016 -0.00016 0.00000 0.00004 0.00011 0.00014 -0.00002 -0.00006 0.00004 0.00000 0.00006 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00009 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 2.79531 1.87503 2.69201 2.89088 2.71263 2.89090 2.67304 2.92077 2.09067 2.09773 2.90984 2.91243 2.08489 2.08994 2.09635 2.09400 2.08761 2.72702 2.74062 2.72495 2.71793 2.67367 2.73651 2.07456 2.72439 2.72866 2.61581 2.06716 2.73050 2.68711 2.73665 2.68503 2.61217 2.07198 2.07234 2.07183 2.66528 2.07166 2.66836 2.07186 2.07001 1.89295 2.11075 2.08218 2.09017 2.12288 2.09472 2.06559 1.99565 1.91558 1.90554 1.89586 1.90422 1.84059 1.94503 1.94483 1.80519 1.90997 1.92736 1.92979 1.96926 1.91595 1.91051 1.90955 1.89488 1.86041 1.94264 1.92129 1.91303 1.89201 1.91718 1.87641 2.09858 2.13155 2.05304 2.08822 2.10742 2.08754 2.07134 2.07949 2.13234 2.13109 2.07608 2.07601 2.09713 2.09872 2.08734 2.12475 2.08010 2.07833 2.06486 2.08430 2.13403 2.07365 2.08045 2.12909 2.11450 2.06557 2.10311 2.11909 2.09767 2.06643 2.11246 2.06663 2.10409 2.10447 2.08130 2.09741 2.10770 2.07982 2.09566 2.10211 2.09122 2.08986 -0.85250 1.28653 -2.92319 -0.00935 3.13210 -3.13679 0.00465 0.19937 2.33458 -1.93912 -2.95643 -0.82122 1.18827 -0.01732 3.12134 3.13825 -0.00628 0.36241 2.49714 -1.74966 -2.77903 -0.64430 1.39208 0.01436 -3.13156 -3.12738 0.00989 -0.73748 1.36084 -2.86189 -2.88341 -0.78509 1.27536 1.40172 -2.78315 -0.72269 1.27349 -0.86483 -2.88875 -0.88545 -3.02377 1.23550 -3.01364 1.13123 -0.89269 -1.07074 3.09692 1.05126 1.08831 -1.02721 -3.07287 -3.06815 1.09952 -0.94614 0.01155 -3.13127 -3.12724 0.01313 3.13325 -0.01260 -0.01120 3.12613 0.00686 -3.14103 -3.13352 0.00177 -0.00572 3.13787 3.13465 -0.00495 -0.02000 3.12592 3.12809 -0.00917 0.00271 -3.14010 3.13777 -0.00503 -0.00405 3.13965 3.13556 -0.00392 0.00374 -3.13915 -3.13587 0.00443 0.00162 -3.14091 -3.13572 0.00493 0.00615 -3.13452 -3.13761 0.00490 0.00081 -3.14134 -3.13860 0.00244 0.00074 3.14074 -3.13952 0.00048 -0.00184 3.14057 3.13842 -0.00235 -0.00397 3.13925 3.13886 -0.00111 0.00183 -3.14130 -3.13920 0.00086 -0.00130 -3.14136 3.13946 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.004098 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375545e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 5 34 3 4 8 6 11 7 22 23 6 7 24 25 26 27 28 9 13 10 12 11 16 29 14 15 17 30 17 19 18 20 18 31 32 33 21 35 21 36 37 1.4794 0.9922 1.4245 1.5298 1.4355 1.5299 1.4145 1.5455 1.1064 1.11 1.5398 1.5412 1.1032 1.1059 1.1094 1.1081 1.1047 1.443 1.4503 1.442 1.4383 1.4148 1.4481 1.0978 1.4417 1.4439 1.3842 1.0939 1.4449 1.4219 1.4482 1.4208 1.3823 1.0964 1.0966 1.0964 1.4104 1.0963 1.412 1.0964 1.0954 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 4 2 2 6 2 2 2 7 7 22 1 1 1 6 6 7 3 3 3 5 5 25 4 4 4 5 5 27 2 2 9 8 8 10 9 9 11 3 3 10 9 9 14 8 8 17 12 12 17 12 12 18 10 10 18 13 13 14 15 15 16 14 14 21 15 15 21 19 19 20 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 34 4 8 8 6 11 11 7 22 23 22 23 23 6 7 24 7 24 24 5 25 26 25 26 26 5 27 28 27 28 28 9 13 13 10 12 12 11 16 16 10 29 29 14 15 15 17 30 30 17 19 19 18 20 20 18 31 31 14 32 32 16 33 33 21 35 35 21 36 36 20 37 37 108.4575 120.9395 119.3008 119.7551 121.6421 120.0175 118.3403 114.3346 109.7448 109.1993 108.6166 109.1079 105.4602 111.4342 111.4588 103.394 109.446 110.4375 110.5607 112.8321 109.7644 109.4606 109.4098 108.5847 106.5897 111.3157 110.0666 109.6107 108.398 109.8678 107.4972 120.2406 122.1314 117.6278 119.6432 120.7472 119.6095 118.6829 119.141 122.175 122.1011 118.9542 118.9443 120.1575 120.2485 119.594 121.7422 119.1769 119.0804 118.3053 119.4226 122.272 118.807 119.2034 121.9895 121.1542 118.3524 120.4934 121.4155 120.1867 118.3978 121.039 118.4106 120.5503 120.5766 119.2516 120.1718 120.7602 119.1669 120.073 120.4427 119.8169 119.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 11 11 11 2 2 6 6 2 2 2 22 22 22 23 23 23 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 2 2 13 13 2 2 9 9 8 8 12 12 8 8 10 10 9 9 16 16 9 9 11 11 9 9 15 15 9 9 14 14 8 8 30 30 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 10 10 31 31 14 14 35 35 15 15 36 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 5 5 5 3 3 3 3 4 4 4 4 4 4 8 8 8 8 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 6 7 24 6 11 6 11 7 22 23 7 22 23 9 13 9 13 5 25 26 5 25 26 10 29 10 29 5 27 28 5 27 28 5 27 28 3 25 26 3 25 26 3 25 26 4 27 28 4 27 28 4 27 28 10 12 10 12 17 30 17 30 11 16 11 16 14 15 14 15 3 29 3 29 18 31 18 31 17 19 17 19 18 20 18 20 14 32 14 32 13 32 13 32 21 35 21 35 16 33 16 33 21 36 21 36 15 33 15 33 20 37 20 37 19 37 19 -48.9887 73.6004 -167.6155 -0.4828 179.5074 -179.704 0.2861 11.4093 133.7243 -111.1321 -169.3729 -47.058 68.0857 -1.0063 178.8311 179.7631 -0.3995 20.6911 142.9963 -100.3411 -159.2991 -36.994 79.6686 0.8119 -179.4309 -179.1977 0.5596 -42.258 77.9554 -164.0135 -165.1861 -44.9727 73.0583 80.3331 -159.4535 -41.4225 73.0633 -49.4406 -165.4074 -50.6746 -173.1785 70.8547 -172.6144 64.8817 -51.0851 -61.3803 177.426 60.2258 62.3431 -58.8506 -176.0508 -175.7911 63.0152 -54.185 0.6611 -179.403 -179.1835 0.7524 179.5256 -0.7197 -0.6329 179.1217 0.4023 -179.9572 -179.5344 0.1061 -0.3352 179.7793 179.6008 -0.2847 -1.1498 179.093 179.2213 -0.536 0.1499 -179.9144 179.7772 -0.2871 -0.2259 179.889 179.6603 -0.2248 0.2126 -179.8584 -179.6735 0.2554 0.0818 -179.9719 -179.6731 0.2732 0.3558 -179.5915 -179.7626 0.2902 0.0459 -179.9878 -179.8345 0.1319 0.0433 179.9544 -179.8836 0.0275 -0.1086 179.9385 179.818 -0.1349 -0.2252 179.8656 179.8405 -0.0687 0.1037 -179.9824 -179.8623 0.0516 -0.0717 -179.9857 179.8807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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4.297749 5.069692 6.618442 5.826471 6.373393 2.504659 1.438301 2.489469 3.771819 0.000000 5.403842 2.525583 3.812550 2.967766 5.251541 5.105132 4.491844 1.450313 2.475240 3.800547 4.284229 2.851390 0.000000 7.329008 4.335772 5.179389 5.270094 7.230073 6.686238 6.727255 2.900335 2.496101 3.810076 4.953557 1.441665 2.467544 0.000000 7.788106 4.995023 5.172618 6.365559 7.638083 6.653309 7.567804 3.823318 2.499205 2.878155 4.292780 1.443929 4.295282 2.493870 0.000000 6.568402 4.327283 3.808559 5.857028 6.309195 5.032612 6.652271 3.811826 2.491996 1.448124 2.506136 2.857834 4.966827 4.299384 2.464185 0.000000 6.690206 3.792153 4.944129 4.351541 6.599115 6.340475 5.873537 2.476202 2.849532 4.291475 5.122795 2.478259 1.384165 1.444943 3.801899 5.154562 0.000000 7.663438 5.170448 4.941285 6.666177 7.468506 6.281932 7.653039 4.309317 2.866430 2.465519 3.764706 2.489464 5.157713 3.808815 1.448196 1.382252 4.967462 0.000000 8.709310 5.757525 6.563711 6.660654 8.649439 8.081100 8.132949 4.322152 3.788993 4.962149 6.218310 2.472723 3.773679 1.421933 2.853326 5.139026 2.510742 4.301330 0.000000 9.090768 6.258429 6.556542 7.540537 8.985658 8.052571 8.827147 4.975614 3.788563 4.298858 5.713343 2.470962 5.134599 2.849171 1.420826 3.768078 4.293754 2.509211 2.449728 0.000000 9.494526 6.574013 7.145640 7.664708 9.427333 8.674154 9.071321 5.173586 4.286202 5.154676 6.531220 2.847903 4.927475 2.459969 2.462673 4.926844 3.795717 3.798815 1.410395 1.412033 0.000000 4.067517 2.169748 3.359173 1.106353 3.481061 3.894547 2.168942 2.777143 4.165304 4.893840 4.546258 5.162050 2.761688 5.138771 6.521514 6.312865 4.069580 6.984419 6.464687 7.589764 7.564664 0.000000 2.872861 2.165474 3.227613 1.110032 2.958445 3.663722 2.178058 2.911107 4.255853 4.886078 4.444810 5.313378 3.030695 5.367014 6.642601 6.307822 4.347787 7.037635 6.708637 7.747914 7.775157 1.763782 0.000000 2.040062 3.987365 3.505926 3.508407 1.103239 2.185047 2.187876 5.417986 6.261470 5.952005 4.684216 7.677970 6.314925 8.314312 8.657627 7.186946 7.672937 8.405018 9.735061 10.023100 10.499779 4.326854 3.900442 0.000000 2.666214 3.405667 2.169756 3.967483 2.173907 1.105939 3.474028 4.584352 4.855160 4.070141 2.682473 6.263080 5.877174 7.249896 6.923637 5.046588 7.043427 6.367162 8.607265 8.337499 9.079736 4.921666 4.450479 2.548932 0.000000 3.424722 3.166323 2.168411 3.530346 2.165741 1.109361 2.829552 4.419005 4.864945 4.267164 2.964237 6.275237 5.620600 7.155712 7.047377 5.356221 6.835213 6.617880 8.532256 8.441382 9.093339 4.194127 4.374107 2.449622 1.776056 0.000000 3.436462 2.992385 3.189288 2.189016 2.163648 2.722417 1.108132 4.253583 5.331193 5.434295 4.505792 6.620014 4.866797 7.008651 7.767597 6.796021 6.205262 7.809089 8.396638 9.027080 9.300390 2.414954 3.077015 2.525500 3.760824 2.582828 0.000000 2.755991 3.507141 3.965900 2.180606 2.180139 3.478340 1.104712 4.728987 5.990849 6.263067 5.380145 7.230693 5.074817 7.439992 8.486090 7.686732 6.442997 8.651160 8.818196 9.700296 9.844534 2.587816 2.396441 2.489853 4.322949 3.796046 1.784505 0.000000 4.612594 3.447001 2.170151 4.739502 4.163064 2.699961 4.929849 3.932514 3.451585 2.170289 1.097801 4.655456 5.381908 5.928662 4.929035 2.730140 6.194521 4.106299 7.127309 6.333427 7.295656 5.474495 5.325906 4.825704 2.469496 2.985784 5.042763 5.976406 0.000000 5.213807 2.759432 4.173987 2.587999 5.076480 5.240529 4.091427 2.201562 3.467841 4.687921 4.932864 3.945224 1.093897 3.451928 5.389076 5.947077 2.141115 6.226681 4.649755 6.198689 5.894485 2.167784 2.494918 6.082862 6.097047 5.749436 4.515437 4.469599 6.014740 0.000000 6.794009 4.950553 4.143088 6.459972 6.507525 5.113538 7.051414 4.682861 3.475929 2.192559 2.732133 3.954137 5.936992 5.395738 3.462383 1.096445 6.220078 2.156601 6.211448 4.662579 5.908570 7.003538 6.952581 7.272568 4.931569 5.358453 7.153311 8.107581 2.496083 6.867298 0.000000 7.412709 4.678759 5.922655 4.978505 7.365713 7.256595 6.503657 3.469931 3.946131 5.388058 6.194200 3.466048 2.155226 2.190362 4.679154 6.221599 1.096635 5.940659 2.736059 4.926085 4.140127 4.545672 4.857838 8.418793 8.001135 7.746111 6.842637 6.936393 7.273521 2.467265 7.296073 0.000000 8.619728 6.242165 5.921117 7.747470 8.437238 7.188224 8.692957 5.405644 3.962698 3.463612 4.659944 3.475116 6.223552 4.682752 2.193212 2.157141 5.938411 1.096373 4.929403 2.733162 4.139596 8.072564 8.119211 9.337094 7.178959 7.482507 8.824897 9.704556 4.818621 7.300678 2.495912 6.859797 0.000000 0.992183 2.824140 2.740973 2.756642 2.025443 2.592560 2.781717 3.885284 4.678363 4.625552 3.750499 5.944163 4.696386 6.491420 6.952750 5.874179 5.914345 6.889394 7.846460 8.224019 8.612069 3.850578 2.489625 2.865202 2.773138 3.651174 3.758477 3.198173 4.228136 4.618337 6.188309 6.663214 7.854566 0.000000 9.277019 6.376653 7.329211 7.086076 9.247639 8.818037 8.598506 4.959489 4.671052 5.936888 7.127249 3.464172 4.120399 2.178790 3.949592 6.209762 2.741993 5.397592 1.096271 3.442829 2.178352 6.773643 7.050775 10.332905 9.407399 9.277022 8.876630 9.184438 8.083028 4.809247 7.289548 2.509254 6.009199 8.426972 0.000000 9.907005 7.166953 7.319667 8.509484 9.801890 8.773553 9.739579 5.949316 4.671913 4.936022 6.334878 3.462978 6.205066 3.945537 2.176957 4.111900 5.390115 2.735800 3.441990 1.096373 2.178853 8.600238 8.740682 10.812472 8.967967 9.130246 9.915633 10.647785 6.811776 7.277407 4.823807 6.006289 2.500928 9.045078 4.346713 0.000000 10.558982 7.652934 8.241037 8.705461 10.513515 9.769493 10.131239 6.242692 5.381605 6.222774 7.609740 3.943306 5.900697 3.450023 3.451307 5.897578 4.681161 4.680854 2.173824 2.174474 1.095403 8.562291 8.784981 11.588706 10.167669 10.181584 10.355415 10.881671 8.347245 6.815537 6.829000 4.841689 4.836554 9.665963 2.506042 2.504827 0.000000 0.7464315 0.2027019 0.1656722 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11204 LenP2D= 36812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.567712828298 -845.675966302591 -0.108253474294 -845.847327050073 -0.171360747482 -845.855022345557 -0.007695295483 -845.860751497397 -0.005729151841 -845.862334305044 -0.001582807647 -845.862440992717 -0.000106687673 -845.862448234975 -0.000007242258 -845.862263988999 0.000184245976 -845.862263997143 -0.000000008144 -845.862264188175 -0.000000191032 -845.862264343001 -0.000000154826 -845.862264351254 -0.000000008254 -845.862264352166 -0.000000000912 -845.862264352344 -0.000000000178 -845.862264352382 -0.000000000038 -845.862264352367 0.000000000015 -845.862264352 17 8.423347237110e+02 -5.063293362359e+03 1.826676207771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44408047e-01 -1.14041687e-01 3.82373961e-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 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 0.013987558 -0.003694737 -0.025635432 0.001883309 -0.003467138 0.000384101 0.001722711 0.004105688 0.000431546 0.001801045 -0.010742209 -0.000340454 0.007981745 0.006070929 0.013970583 0.012263435 0.009056193 0.006113624 0.007397991 -0.003199961 0.009018316 -0.006801863 -0.010311262 0.000113720 -0.016003504 -0.003216449 -0.000936825 -0.010108810 0.012860452 0.000137729 0.000231011 0.000934238 -0.000736734 0.014484262 0.003260514 0.000723804 0.026086527 0.007018473 0.000888113 0.010077000 -0.012126132 0.000213181 0.004835503 0.014987260 0.000284772 0.024299590 0.000947191 0.000910549 -0.025508730 -0.000461642 -0.001061424 -0.023036277 -0.008579283 -0.000939678 -0.003444992 -0.007008355 -0.000150739 -0.006271529 0.004463899 -0.000221946 -0.011549120 -0.002396497 -0.000441018 0.002925731 0.002997752 -0.002641269 0.000618950 -0.001919122 0.000736203 -0.008609307 -0.001347974 0.003009727 0.000524752 -0.002803394 0.002690654 -0.000002684 -0.000800702 -0.000336825 -0.001288200 0.001340303 0.000465077 -0.000226792 0.001851284 -0.000597592 0.001884470 0.004858783 -0.000040653 -0.000926712 -0.003032679 -0.000867399 0.000702736 0.004662349 0.000034249 -0.000590716 -0.004652587 0.000068545 -0.002607067 0.003919577 -0.000080047 -0.009075593 -0.001911633 -0.004835859 -0.000903896 -0.005085571 -0.000051739 -0.002762328 0.004303059 -0.000107566 -0.003990207 -0.000880617 -0.000171296 0.026086527 0.007593344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.871208139235 -845.871255181381 -0.000047042146 -845.871254360418 0.000000820963 -845.871270711216 -0.000016350798 -845.871271049153 -0.000000337936 -845.871270890859 0.000000158293 -845.871271144030 -0.000000253171 -845.871271158821 -0.000000014791 -845.871271159518 -0.000000000697 -845.871271159691 -0.000000000173 -845.871271159685 0.000000000006 -845.871271160 11 8.415066011810e+02 -5.041870722848e+03 1.816442646366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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 1.13237 0.85945 0.94709 0.91348 1.08127 1.34597 1.00488 0.31802 0.54285 0.30163 1.17436 0.81370 0.74460 0.46497 0.90645 0.90540 0.76890 -0.06445 0.03683 0.22902 1.17437 0.81378 0.74813 0.44899 0.90420 0.91907 0.76392 -0.05635 -0.25674 0.21530 1.17422 0.81418 0.71821 0.65078 0.86728 0.89407 0.92223 0.08997 0.18173 0.22512 1.17447 0.81409 0.73952 0.57697 0.94589 0.88931 0.69887 0.20465 0.04375 0.01632 1.17423 0.81414 0.72152 0.66261 0.86213 0.90193 0.92484 0.10300 0.17413 0.25580 1.17428 0.81418 0.72226 0.63521 0.87317 0.88867 0.90472 0.12218 0.12604 0.17510 1.17432 0.81373 0.74723 0.49356 0.92047 0.91317 0.78000 -0.16152 -0.18556 0.21261 1.17429 0.81363 0.74608 0.50444 0.91996 0.91949 0.78014 -0.06720 -0.01315 0.21849 1.17432 0.81376 0.75285 0.44297 0.92946 0.91566 0.77196 -0.10884 -0.39712 0.20211 1.17433 0.81386 0.74404 0.61494 0.92130 0.93412 0.76996 0.24704 0.25461 0.26082 1.17430 0.81364 0.74622 0.51246 0.91973 0.91925 0.77902 -0.04330 -0.03652 0.22010 1.17435 0.81395 0.74765 0.57685 0.93984 0.92057 0.75978 0.13193 0.12672 0.25797 1.17434 0.81380 0.75493 0.43866 0.92694 0.91586 0.77032 -0.10336 -0.39215 0.20563 1.17434 0.81381 0.75482 0.43768 0.92463 0.91609 0.76987 -0.21329 -0.26221 0.20661 1.17437 0.81396 0.74931 0.57072 0.92760 0.92961 0.75899 0.15957 0.16471 0.25290 1.17437 0.81394 0.74907 0.57531 0.92797 0.93006 0.75580 0.18827 0.14499 0.25061 1.17437 0.81397 0.74930 0.57199 0.93993 0.91573 0.75952 0.20637 0.10178 0.25235 1.17437 0.81400 0.75064 0.56561 0.91465 0.93919 0.76020 0.08550 0.21169 0.25458 1.17437 0.81400 0.75062 0.56821 0.92085 0.93254 0.75950 0.10422 0.18759 0.25430 1.17440 0.81413 0.75290 0.53543 0.93998 0.91606 0.75407 0.14267 -0.03129 0.24657 0.51289 0.25565 0.51076 0.25056 0.52013 0.24993 0.51134 0.23862 0.50930 0.26689 0.51239 0.28149 0.51310 0.25620 0.51603 0.23843 0.51884 0.23635 0.51609 0.24240 0.51579 0.24904 0.51561 0.24730 0.48775 0.16767 0.51606 0.24098 0.51591 0.24301 0.51625 0.25691 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 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 -0.446998 0.020238 0.325337 -0.537788 -0.103839 -0.594322 -0.435817 0.291993 0.003815 0.502867 -0.735010 -0.004904 -0.449612 0.495020 0.477643 -0.501734 -0.510391 -0.485303 -0.470414 -0.466209 -0.244898 0.231468 0.238673 0.229947 0.250043 0.223812 0.206118 0.230702 0.245543 0.244807 0.241508 0.235173 0.237084 0.344576 0.242958 0.241079 0.226837 0.00000 -4.32093849e-01 -3.70000070e-02 5.74007721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0983 -0.0940 1.4590 1.8286 -118.8591 -107.1467 -129.8273 0.5470 11.3295 0.1104 -0.2480 11.4643 -11.2163 0.5470 11.3295 0.1104 -141.1270 5.2705 2.0555 -19.5637 6.7343 56.6185 -6.1531 -0.5272 0.0562 -0.0175 -6507.9880 -1663.7437 -286.1968 47.3197 339.6331 28.9762 3.7931 -0.1770 5.1506 -1281.3768 -1298.0754 -389.4442 2.5427 1.0426 2.5480 0 -845.8712712 9.288E-9 3.304E-5 -0.1844184,8.5234316,-8.3390132,0.4066994,8.4232248,0.0821148 C01 [X(C20H16O1)] -0.4320938 -0.037 0.5740077 @ -0.000008032 -0.000047352 0.000104096 -0.000028476 -0.000047134 0.000008172 0.000037769 0.000069544 -0.000002432 -0.000019143 0.000029998 0.000022717 0.000074200 0.000016428 -0.000128005 -0.000081144 -0.000008421 0.000024213 0.000027309 0.000009258 0.000059590 0.000000394 -0.000043040 0.000018406 -0.000034767 -0.000000382 -0.000005227 -0.000073961 0.000030202 -0.000001646 0.000014714 -0.000018304 -0.000011229 0.000033121 0.000004629 0.000000114 0.000103709 0.000044882 0.000006333 0.000045733 -0.000045402 0.000008781 0.000036960 0.000041636 0.000006159 0.000063635 -0.000005255 -0.000008078 -0.000082914 -0.000003595 -0.000002877 -0.000077116 -0.000028923 -0.000000420 -0.000014552 -0.000007034 -0.000003174 -0.000017336 -0.000031815 -0.000000452 -0.000005980 -0.000012851 0.000005886 0.000008052 -0.000006166 -0.000022647 -0.000002293 0.000006057 -0.000033121 0.000005354 0.000037834 0.000031658 0.000014753 0.000008230 -0.000008770 0.000001459 -0.000010772 -0.000010255 -0.000001276 0.000031495 -0.000023153 0.000012654 0.000029513 -0.000030571 0.000000192 0.000009168 -0.000003106 -0.000002495 -0.000005336 -0.000005714 -0.000004048 -0.000004588 -0.000000668 0.000011955 -0.000007917 0.000010492 -0.000008944 -0.000013200 -0.000002770 -0.000035068 0.000018397 -0.000013751 0.000009751 -0.000018344 0.000007378 -0.000005960 -0.000007016 0.000000010 0.000001790 -0.000014426 0.000004063 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,16,17,7,13,4,11,6,15,14,10,3,5,2,8,12,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s4;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000186554 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,18,16,17,7,13,4,11,6,15,14,10,3,5,2,8,12,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s4;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3464.inp" -scrdir="/scratch/" chk=000186554-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186554 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 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 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 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 (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| 0.000125 0.000035 0.004507 0.001193 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.135272e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.0501674460 242 568 242 72 72 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 37 37 37 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,16,17,7,13,4,11,6,15,14,10,3,5,2,8,12,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s4;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.361315 0.000000 3.146996 1.424504 0.000000 3.010235 1.529785 2.571037 0.000000 1.479381 2.920323 2.557255 2.548660 0.000000 2.494868 2.579971 1.529861 3.013636 1.539785 0.000000 2.496429 2.584051 2.916683 1.545508 1.541219 2.515237 0.000000 4.599074 1.435479 2.468053 2.565256 4.340729 3.886745 3.908281 0.000000 5.451032 2.495893 2.859475 3.894140 5.215541 4.388436 5.072234 1.443044 0.000000 5.313991 2.879260 2.475788 4.409036 5.010090 3.852766 5.241900 2.493995 1.441973 0.000000 4.267986 2.458891 1.414523 3.867081 3.834431 2.529013 4.326795 2.834791 2.457493 1.414796 0.000000 6.774678 3.814367 4.297749 5.069692 6.618442 5.826471 6.373394 2.504659 1.438300 2.489469 3.771818 0.000000 5.403842 2.525583 3.812550 2.967766 5.251541 5.105132 4.491844 1.450313 2.475241 3.800547 4.284229 2.851390 0.000000 7.329008 4.335773 5.179389 5.270094 7.230074 6.686239 6.727255 2.900335 2.496101 3.810077 4.953556 1.441666 2.467545 0.000000 7.788106 4.995023 5.172618 6.365559 7.638083 6.653310 7.567805 3.823318 2.499205 2.878155 4.292779 1.443929 4.295282 2.493871 0.000000 6.568402 4.327283 3.808560 5.857028 6.309196 5.032613 6.652272 3.811827 2.491997 1.448124 2.506136 2.857834 4.966828 4.299385 2.464186 0.000000 6.690206 3.792154 4.944130 4.351541 6.599116 6.340475 5.873538 2.476202 2.849533 4.291476 5.122795 2.478260 1.384165 1.444943 3.801899 5.154563 0.000000 7.663438 5.170448 4.941285 6.666176 7.468506 6.281932 7.653039 4.309317 2.866429 2.465519 3.764705 2.489464 5.157713 3.808815 1.448196 1.382253 4.967462 0.000000 8.709310 5.757525 6.563712 6.660653 8.649439 8.081101 8.132949 4.322152 3.788993 4.962149 6.218309 2.472723 3.773680 1.421933 2.853325 5.139027 2.510742 4.301330 0.000000 9.090767 6.258429 6.556542 7.540536 8.985658 8.052571 8.827147 4.975614 3.788562 4.298858 5.713342 2.470962 5.134599 2.849171 1.420825 3.768078 4.293754 2.509210 2.449727 0.000000 9.494526 6.574012 7.145640 7.664707 9.427333 8.674155 9.071321 5.173586 4.286201 5.154676 6.531219 2.847903 4.927475 2.459969 2.462673 4.926844 3.795716 3.798815 1.410394 1.412033 0.000000 4.067517 2.169748 3.359173 1.106353 3.481062 3.894548 2.168942 2.777143 4.165304 4.893840 4.546258 5.162050 2.761688 5.138771 6.521514 6.312865 4.069581 6.984419 6.464687 7.589764 7.564664 0.000000 2.872861 2.165474 3.227613 1.110032 2.958446 3.663722 2.178059 2.911108 4.255853 4.886078 4.444810 5.313378 3.030695 5.367014 6.642602 6.307822 4.347787 7.037635 6.708637 7.747914 7.775157 1.763783 0.000000 2.040062 3.987365 3.505926 3.508408 1.103239 2.185047 2.187876 5.417986 6.261470 5.952005 4.684216 7.677970 6.314925 8.314312 8.657627 7.186946 7.672937 8.405018 9.735061 10.023100 10.499779 4.326854 3.900442 0.000000 2.666214 3.405667 2.169757 3.967484 2.173907 1.105940 3.474029 4.584353 4.855160 4.070142 2.682474 6.263080 5.877174 7.249897 6.923637 5.046588 7.043428 6.367162 8.607265 8.337499 9.079736 4.921666 4.450480 2.548932 0.000000 3.424723 3.166323 2.168410 3.530347 2.165742 1.109361 2.829553 4.419005 4.864945 4.267164 2.964237 6.275236 5.620601 7.155712 7.047377 5.356221 6.835214 6.617879 8.532256 8.441381 9.093339 4.194127 4.374107 2.449622 1.776057 0.000000 3.436462 2.992385 3.189288 2.189016 2.163648 2.722417 1.108131 4.253583 5.331193 5.434295 4.505791 6.620014 4.866797 7.008651 7.767597 6.796021 6.205262 7.809089 8.396638 9.027079 9.300390 2.414954 3.077015 2.525500 3.760824 2.582828 0.000000 2.755991 3.507141 3.965899 2.180606 2.180139 3.478339 1.104712 4.728987 5.990848 6.263066 5.380145 7.230692 5.074817 7.439992 8.486090 7.686732 6.442997 8.651160 8.818196 9.700295 9.844533 2.587816 2.396441 2.489853 4.322949 3.796046 1.784505 0.000000 4.612594 3.447002 2.170152 4.739503 4.163064 2.699962 4.929849 3.932514 3.451585 2.170289 1.097802 4.655455 5.381909 5.928662 4.929036 2.730140 6.194521 4.106299 7.127309 6.333426 7.295656 5.474495 5.325907 4.825704 2.469496 2.985784 5.042764 5.976406 0.000000 5.213807 2.759432 4.173986 2.587998 5.076480 5.240529 4.091427 2.201561 3.467841 4.687921 4.932864 3.945224 1.093896 3.451928 5.389076 5.947078 2.141115 6.226681 4.649755 6.198689 5.894485 2.167783 2.494918 6.082862 6.097047 5.749436 4.515436 4.469598 6.014740 0.000000 6.794009 4.950553 4.143088 6.459973 6.507526 5.113539 7.051415 4.682861 3.475929 2.192559 2.732133 3.954137 5.936993 5.395739 3.462384 1.096445 6.220079 2.156601 6.211448 4.662579 5.908570 7.003538 6.952582 7.272568 4.931570 5.358453 7.153311 8.107581 2.496083 6.867299 0.000000 7.412709 4.678759 5.922655 4.978505 7.365713 7.256595 6.503658 3.469930 3.946131 5.388058 6.194199 3.466048 2.155226 2.190361 4.679154 6.221599 1.096634 5.940659 2.736059 4.926085 4.140127 4.545672 4.857838 8.418793 8.001135 7.746110 6.842637 6.936393 7.273521 2.467265 7.296073 0.000000 8.619728 6.242166 5.921118 7.747471 8.437239 7.188225 8.692958 5.405644 3.962699 3.463612 4.659944 3.475116 6.223553 4.682753 2.193212 2.157141 5.938412 1.096373 4.929403 2.733162 4.139596 8.072564 8.119211 9.337094 7.178960 7.482507 8.824897 9.704556 4.818621 7.300678 2.495912 6.859797 0.000000 0.992184 2.824140 2.740973 2.756642 2.025444 2.592561 2.781718 3.885284 4.678363 4.625552 3.750499 5.944163 4.696386 6.491420 6.952750 5.874180 5.914345 6.889394 7.846459 8.224019 8.612068 3.850578 2.489626 2.865203 2.773139 3.651175 3.758478 3.198173 4.228136 4.618336 6.188309 6.663214 7.854566 0.000000 9.277019 6.376654 7.329212 7.086076 9.247640 8.818038 8.598507 4.959489 4.671052 5.936888 7.127248 3.464173 4.120399 2.178790 3.949592 6.209762 2.741993 5.397592 1.096271 3.442829 2.178352 6.773644 7.050775 10.332905 9.407400 9.277022 8.876630 9.184438 8.083028 4.809247 7.289549 2.509253 6.009199 8.426972 0.000000 9.907005 7.166953 7.319667 8.509483 9.801890 8.773554 9.739579 5.949316 4.671913 4.936022 6.334877 3.462978 6.205067 3.945537 2.176956 4.111900 5.390114 2.735800 3.441990 1.096373 2.178853 8.600238 8.740682 10.812472 8.967967 9.130246 9.915632 10.647784 6.811776 7.277407 4.823807 6.006288 2.500928 9.045078 4.346713 0.000000 10.558982 7.652934 8.241037 8.705461 10.513515 9.769493 10.131239 6.242691 5.381604 6.222774 7.609739 3.943306 5.900697 3.450022 3.451307 5.897579 4.681160 4.680853 2.173824 2.174474 1.095404 8.562291 8.784981 11.588706 10.167669 10.181583 10.355415 10.881670 8.347245 6.815536 6.829000 4.841689 4.836554 9.665963 2.506042 2.504827 0.000000 C20H16O 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 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,18,16,17,7,13,4,11,6,15,14,10,3,5,2,8,12,9,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:37OC3C3CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s3s5;s4s5;s2;s8;s9;s3s10;s9;s8;s12;s12;s10;s13s14;s15s16;s14;s15;s19s20;s4;s4;s5;s6;s6;s7;s7;s11;s13;s16;s17;s18;s1;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7464314 0.2027019 0.1656722 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= 12561 NPrTT= 64750 LenC2= 11204 LenP2D= 36812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 235 235 235 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -845.596600552195 -845.697185873722 -0.100585321527 -845.852889089061 -0.155703215340 -845.855776261731 -0.002887172670 -845.867480241311 -0.011703979580 -845.871070198940 -0.003589957629 -845.871257080037 -0.000186881098 -845.871267716442 -0.000010636404 -845.871270695244 -0.000002978803 -845.871288864111 -0.000018168867 -845.871289160575 -0.000000296464 -845.871289096668 0.000000063907 -845.871289319937 -0.000000223269 -845.871289331632 -0.000000011694 -845.871289332502 -0.000000000870 -845.871289332716 -0.000000000214 -845.871289332728 -0.000000000012 -845.871289332710 0.000000000017 -845.871289333 18 8.415065121032e+02 -5.041870526910e+03 1.816442558028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468211. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.56D+03 3.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 4.29D+02 3.35D+00. 111 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.97D+00 1.36D-01. 111 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.44D-03 2.58D-03. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D-07 5.08D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.81D-11 4.39D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.15D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 537 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.969 -12.041 236.234 13.930 -1.686 103.404 844.113 -60.685 537.902 39.335 -8.065 174.217 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3621.800S 2017-10-13T15:30:40.000+02:00 -18.75161 -9.94944 -9.91934 -9.91894 -9.91865 -9.91863 -9.91853 -9.91795 -9.91767 -9.91738 -9.91025 -9.90958 -9.90931 -9.90887 -9.90867 -9.90846 -9.90840 -9.90614 -9.90525 -9.90344 -9.89758 -0.92004 -0.81469 -0.78265 -0.75760 -0.74552 -0.71440 -0.70060 -0.68039 -0.67845 -0.65697 -0.63705 -0.59000 -0.56991 -0.56748 -0.55624 -0.54670 -0.52081 -0.47774 -0.46983 -0.46821 -0.45869 -0.44064 -0.42940 -0.41448 -0.41137 -0.40318 -0.39215 -0.38807 -0.38444 -0.37999 -0.36787 -0.36047 -0.35272 -0.35193 -0.34711 -0.33647 -0.33056 -0.32905 -0.31529 -0.30733 -0.30296 -0.29792 -0.28603 -0.27741 -0.26581 -0.25952 -0.24528 -0.23093 -0.21504 -0.20776 -0.18074 -0.08780 -0.05562 -0.04125 -0.01975 0.00927 0.04717 0.05629 0.08393 0.09093 0.09503 0.10316 0.10725 0.11090 0.11239 0.11771 0.11942 0.12605 0.13069 0.13922 0.15166 0.15802 0.16029 0.16574 0.16918 0.17549 0.18503 0.18693 0.19519 0.20212 0.20374 0.21016 0.21402 0.22515 0.22917 0.23761 0.24052 0.24704 0.25349 0.25849 0.26122 0.27327 0.27808 0.28392 0.28911 0.29961 0.30760 0.31182 0.31538 0.31768 0.32629 0.33211 0.33385 0.34020 0.34278 0.34912 0.35598 0.35925 0.36309 0.36537 0.37085 0.37244 0.37774 0.38258 0.38436 0.38768 0.39434 0.40387 0.40758 0.40939 0.41657 0.42370 0.43040 0.43507 0.44181 0.44876 0.45521 0.46510 0.47713 0.48014 0.49199 0.49642 0.50858 0.51236 0.52478 0.54199 0.54997 0.55472 0.56606 0.57397 0.59323 0.60052 0.61621 0.62648 0.63162 0.63991 0.65023 0.65978 0.66853 0.67652 0.68174 0.70366 0.71014 0.72992 0.76875 0.77628 0.80094 0.82598 0.86726 0.87052 0.88025 0.89288 0.92487 0.93978 0.94313 0.94755 0.95465 0.96798 0.98481 0.98962 0.99678 1.00489 1.01015 1.01271 1.03062 1.03562 1.05782 1.09200 1.11457 1.13244 1.14272 1.14590 1.16235 1.17992 1.19142 1.20368 1.21424 1.22813 1.24323 1.26403 1.29099 1.30162 1.34900 1.39454 1.41158 1.42045 1.43418 1.45365 1.49850 1.71371 22.25864 22.48203 22.51206 22.51843 22.54098 22.59832 22.61091 22.61484 22.64281 22.65023 22.67359 22.67912 22.69420 22.72324 22.76481 22.76847 22.77922 22.79667 22.80239 22.84424 41.52264 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 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 -0.447001 0.020223 0.325361 -0.537801 -0.103824 -0.594329 -0.435808 0.291979 0.003870 0.502836 -0.735028 -0.004863 -0.449616 0.494983 0.477623 -0.501738 -0.510398 -0.485298 -0.470417 -0.466205 -0.244893 0.231472 0.238678 0.229943 0.250043 0.223814 0.206117 0.230699 0.245545 0.244808 0.241510 0.235175 0.237087 0.344576 0.242959 0.241079 0.226836 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 O C C C C C C C C C C C C C C C C C C C C -0.102425 0.020223 0.325361 -0.067651 0.126119 -0.120471 0.001007 0.291979 0.003870 0.502836 -0.489483 -0.004863 -0.204808 0.494983 0.477623 -0.260228 -0.275223 -0.248210 -0.227457 -0.225126 -0.018057 0.00000 4.32205307e-01 -4.34823674e-02 -5.73481578e-01 3.69968884e+02 -1.20406280e+01 2.36234339e+02 1.39298976e+01 -1.68609798e+00 1.03404484e+02 -8.6601 -0.0004 0.0001 0.0005 3.8111 13.7880 45.2617 65.5017 91.1020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2483 65.4536 91.0987 158.2927 178.6050 191.5910 202.1871 222.3432 289.4571 307.1141 334.8819 345.7723 362.5974 375.0598 377.4316 416.9218 456.7294 474.5399 503.8262 509.0939 512.3849 524.3414 547.8664 555.7712 565.6850 599.5548 623.8651 675.4850 698.2222 725.6004 741.2889 747.6098 768.7498 792.3596 810.7993 822.7635 833.7851 845.0887 864.6148 869.6612 895.0601 910.6636 919.7928 945.7441 967.3957 974.9123 984.4823 989.7422 996.7704 1001.8901 1053.2069 1078.4888 1099.0301 1117.4831 1125.1769 1157.9494 1166.8841 1171.5684 1181.9970 1193.7566 1209.6981 1219.8068 1236.8224 1257.0391 1267.6296 1282.1508 1303.5403 1318.1538 1329.9275 1345.7704 1354.8888 1372.6585 1378.2042 1387.1844 1413.2847 1427.5379 1432.2513 1434.4142 1445.9873 1455.8536 1463.2809 1469.8147 1492.5152 1498.1535 1557.7203 1591.5848 1606.8195 1608.4979 1636.4352 2960.9706 2970.7834 2987.4320 3019.7165 3036.7543 3056.5955 3061.4506 3111.9705 3118.7376 3122.2349 3124.2502 3131.8223 3143.5320 3156.5178 3159.5217 3543.0214 4.9964 3.9648 4.7211 3.9540 4.0920 4.2090 2.8809 3.8462 3.2578 4.5799 2.4912 1.4802 1.9879 4.6007 3.0151 3.3048 4.2899 6.6193 4.6146 5.4392 3.8284 3.8029 2.9900 5.5958 4.4584 5.9832 3.6053 5.2483 3.7026 2.2417 2.7115 4.7511 1.2539 5.1174 4.4236 1.4054 3.0371 2.6089 2.4453 2.3362 2.4074 1.6395 1.6666 2.6181 2.7748 1.3504 1.4388 1.4189 3.3315 3.5346 2.2280 1.9901 1.6901 2.3275 1.9918 1.1245 1.2571 1.2305 1.3729 1.2519 1.5063 1.7172 1.7055 1.8081 1.4960 2.0222 1.7236 1.7876 2.7964 1.5267 1.9112 1.6598 1.5419 3.1739 2.6241 4.5391 3.6059 1.9375 1.4121 1.0863 2.1542 1.8495 5.5262 3.0710 4.9443 7.2816 6.4272 6.7422 7.4958 1.0647 1.0640 1.0650 1.0925 1.0964 1.0930 1.0954 1.0910 1.0862 1.0863 1.0878 1.0917 1.0983 1.0989 1.0950 1.0657 0.0060 0.0100 0.0231 0.0584 0.0769 0.0910 0.0694 0.1120 0.1608 0.2545 0.1646 0.1043 0.1540 0.3813 0.2531 0.3385 0.5272 0.8782 0.6902 0.8306 0.5922 0.6160 0.5288 1.0184 0.8406 1.2672 0.8267 1.4109 1.0635 0.6954 0.8779 1.5646 0.4366 1.8930 1.7134 0.5605 1.2440 1.0978 1.0770 1.0410 1.1363 0.8011 0.8307 1.3797 1.5300 0.7562 0.8216 0.8190 1.9502 2.0904 1.4561 1.3638 1.2027 1.7124 1.4857 0.8883 1.0085 0.9951 1.1301 1.0512 1.2987 1.5054 1.5371 1.6833 1.4163 1.9586 1.7256 1.8300 2.9141 1.6291 2.0671 1.8426 1.7256 3.5984 3.0880 5.4500 4.3582 2.3488 1.7396 1.3566 2.7176 2.3541 7.2529 4.0611 7.0686 10.8676 9.7770 10.2776 11.8268 5.4996 5.5327 5.6001 5.8693 5.9574 6.0167 6.0488 6.2250 6.2245 6.2392 6.2559 6.3087 6.3943 6.4508 6.4405 7.8821 0.2689 0.9237 2.1499 1.0839 2.9395 1.8257 7.4172 5.8531 3.7908 4.3963 15.7867 46.9438 12.3644 1.1621 9.9030 1.0182 0.5878 0.4050 2.5285 3.1930 1.3781 0.0393 1.4833 0.5110 2.1488 1.2155 0.4189 0.9972 2.5004 11.8905 25.3529 7.2638 10.8496 8.1563 6.7890 0.1780 34.4695 3.3886 20.8680 45.1361 23.3892 7.4955 6.3088 30.1558 10.5878 0.0617 4.0095 2.9021 4.5677 5.5912 46.2592 7.4933 1.7052 0.6768 0.2254 1.0020 33.7453 11.7312 5.0369 21.6610 9.2273 5.9462 0.8456 6.0920 0.8117 4.7390 2.5789 12.9979 1.6486 0.9710 10.6339 24.2766 18.1142 3.7232 2.8988 2.7783 0.6809 5.9060 13.3416 14.0646 8.0561 2.0797 7.2726 1.5459 2.7032 8.4968 4.2753 12.6056 0.3937 16.7286 20.1703 33.5521 25.8668 17.7096 45.6433 70.0223 11.2816 3.0306 0.9458 3.8650 16.5842 36.7764 45.2610 22.0098 3.2628 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 0.27 0.06 0.15 -0.01 -0.01 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