Gaussian 09 GINC-KIMIK2035 CBGUSER 000250359 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18189.inp" -scrdir="/scratch/" chk=000250359.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 000250359 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 6 8 7 14 9 23 14 6 7 24 25 26 27 28 29 9 10 11 12 30 13 31 13 32 33 16 17 18 19 17 35 34 20 36 21 37 22 38 22 39 40 41 42 43 1.4531 1.3859 1.4608 1.3809 1.3766 1.4491 1.2113 1.5256 1.5236 1.111 1.1133 1.1047 1.1073 1.1045 1.1072 1.4212 1.3961 1.4026 1.3998 1.0921 1.3978 1.0891 1.3954 1.088 1.0885 1.4729 1.4701 1.4048 1.4069 1.3413 1.0925 1.1006 1.3975 1.0895 1.396 1.0897 1.3981 1.0894 1.3995 1.0894 1.0892 1.0955 1.0954 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 9 6 6 6 7 7 24 1 1 1 5 5 26 2 2 2 5 5 28 1 1 9 3 3 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 4 17 17 18 14 14 17 15 15 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 3 3 3 41 41 42 1 2 3 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 22 22 22 23 23 23 23 23 23 8 14 23 7 24 25 24 25 25 5 26 27 26 27 27 5 28 29 28 29 29 9 10 10 8 11 11 12 30 30 13 31 31 13 32 32 12 33 33 4 16 16 18 19 19 17 35 35 16 34 34 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 118.8816 117.8078 118.1453 113.5771 109.4343 109.408 109.2086 109.1569 105.7599 110.4013 110.95 100.3448 112.6198 111.9332 109.9573 110.5296 108.6292 101.0562 111.9398 113.3643 110.7252 115.5726 124.5402 119.8522 127.8103 112.5662 119.6235 119.9179 120.2011 119.8801 119.8812 118.8718 121.247 120.3703 119.4428 120.1869 120.3543 119.4367 120.209 121.556 108.767 129.677 121.42 119.0431 119.5349 120.7795 115.5667 123.6479 124.0654 115.4884 120.4438 120.0827 120.0671 119.8479 120.0831 120.0696 119.8456 120.1841 119.8203 119.9955 120.169 119.884 119.9469 119.9429 120.0602 119.9968 101.8426 110.1511 109.9797 111.7521 111.8745 110.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 14 14 14 7 7 23 23 9 9 9 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 1 1 10 10 1 1 9 9 3 3 8 8 8 8 30 30 9 9 31 31 10 10 32 32 2 2 4 4 18 18 19 19 17 17 19 19 17 17 18 18 14 14 35 35 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 8 8 7 7 7 14 14 9 9 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 26 27 9 10 5 28 29 4 16 8 11 41 42 43 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 11 3 11 12 30 12 30 13 31 13 31 13 32 13 32 12 33 12 33 11 33 11 33 17 35 17 35 16 34 16 34 20 36 20 36 21 37 21 37 15 34 15 34 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 40 87.207 -38.3701 -154.5638 -168.2282 13.9372 -75.7018 47.4779 163.99 0.9298 -179.0841 -2.2094 177.8278 -177.7578 -59.0536 63.4725 -90.163 34.4645 158.9637 32.1566 156.7842 -78.7166 147.6035 -87.7689 36.7303 -53.0212 -174.2581 59.6127 -175.4656 63.2974 -62.8317 69.3511 -51.8858 -178.015 1.9334 -178.1061 179.8768 -0.1626 178.0111 -2.3295 0.2632 179.9226 179.9128 -0.0328 -0.0534 -179.9991 -0.1491 179.8739 -179.8095 0.2134 0.1692 -179.8883 -179.8865 0.056 -0.0688 179.9891 179.908 -0.034 -178.4816 2.3713 1.503 -177.6442 -34.1886 146.3717 146.3259 -33.1138 -179.7037 -0.2462 -0.2207 179.2368 -179.8785 -0.3603 0.6262 -179.8557 -179.772 -0.3587 -0.6962 178.7172 -0.2376 179.8182 -179.6963 0.3595 -0.5746 179.5493 179.9062 0.03 0.2928 -179.7929 -179.7631 0.1512 0.1142 -179.8001 179.9903 0.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12600 LenP2D= 39046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.01D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00320 0.00422 0.00439 0.00722 0.00790 0.00924 0.01124 0.01753 0.01911 0.01984 0.02011 0.02041 0.02047 0.02073 0.02074 0.02088 0.02098 0.02103 0.02110 0.02115 0.02116 0.02120 0.02123 0.02127 0.02135 0.02185 0.02388 0.02640 0.02854 0.03432 0.03813 0.04786 0.05269 0.05426 0.05688 0.05956 0.07119 0.08784 0.10057 0.10745 0.11373 0.11741 0.12575 0.13660 0.14339 0.15390 0.15679 0.15890 0.15933 0.15968 0.15993 0.15995 0.16000 0.16000 0.16026 0.16042 0.16088 0.16204 0.16352 0.20858 0.21202 0.21615 0.21948 0.22000 0.22010 0.22085 0.22568 0.23184 0.23704 0.23977 0.24495 0.24867 0.25071 0.25200 0.26203 0.26811 0.30258 0.31183 0.32150 0.32396 0.32589 0.32931 0.32956 0.33191 0.33424 0.33600 0.33877 0.34217 0.34302 0.34470 0.34557 0.34796 0.34846 0.34868 0.34879 0.34900 0.34912 0.34958 0.35032 0.35116 0.35306 0.35745 0.36897 0.38976 0.41274 0.41395 0.41626 0.41913 0.44224 0.44930 0.45268 0.45648 0.45758 0.45876 0.46268 0.46783 0.47052 0.48810 0.55287 0.57488 0.62788 0.91550 RFO step: Lambda=-2.71015398D-08. 1 2 0.00091401 0.00000087 0.00000042 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.79870 2.66255 2.82400 2.66563 2.66143 2.79002 2.37795 2.90356 2.90005 2.09223 2.09197 2.08796 2.08693 2.08536 2.08011 2.70477 2.67530 2.66758 2.67246 2.06794 2.66956 2.06877 2.66747 2.06992 2.06909 2.78635 2.77431 2.69537 2.69303 2.58735 2.06797 2.07946 2.65993 2.07012 2.66469 2.07279 2.67858 2.07028 2.67207 2.06981 2.07019 2.08055 2.09336 2.08261 2.11008 2.02564 2.05431 2.00964 1.88923 1.90104 1.88806 1.90187 1.86909 1.94339 1.93673 1.81994 1.95360 1.91053 1.89418 1.93381 1.89448 1.81797 1.92660 1.95815 1.92934 2.02203 2.17628 2.08449 2.16156 2.03483 2.08400 2.10032 2.10563 2.07630 2.11250 2.04885 2.12183 2.10088 2.08046 2.10175 2.08397 2.09410 2.10511 2.14312 1.92009 2.21996 2.15035 2.06754 2.06530 2.10197 2.03104 2.15016 2.22400 2.03198 2.02721 2.10563 2.09339 2.08416 2.11228 2.07849 2.09241 2.10035 2.09145 2.09138 2.09358 2.09356 2.09604 2.08923 2.09596 2.09799 1.82982 1.92780 1.93781 1.91554 1.93165 1.91959 1.80682 -0.38178 -2.41783 2.96605 -0.20542 -1.47860 0.63960 2.69559 -0.00046 -3.13658 -0.96691 2.25563 -3.06702 -1.00470 1.12962 -1.27881 0.90036 3.00131 0.83601 3.01519 -1.16705 2.86255 -1.24146 0.85949 -1.05894 3.12508 0.96481 3.10878 1.00962 -1.15065 1.08244 -1.01672 3.10619 0.03257 3.09106 -3.08082 -0.02232 -3.09697 -0.00254 0.01375 3.10818 3.07865 -0.06218 0.01422 -3.12661 0.00325 3.12982 -3.09196 0.03460 0.00272 -3.14079 -3.13967 0.00001 -0.01156 3.13196 -3.13795 0.00557 -3.14004 0.00645 0.00732 -3.12937 0.00992 -3.13220 -3.13115 0.00991 -3.14020 0.00255 0.00087 -3.13956 3.14007 -0.00121 -0.00103 3.14088 -3.13995 0.00217 -0.00361 3.13851 -0.00005 -3.14092 3.14038 -0.00049 0.00037 3.14154 -3.14154 -0.00036 -0.00063 -3.14152 3.14024 -0.00065 0.00047 3.14137 -3.14071 0.00019 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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0.00003 0.00002 -0.00004 0.00007 0.00001 0.00030 0.00017 0.00029 0.00016 0.00002 0.00007 0.00003 0.00008 -0.00003 -0.00001 -0.00004 -0.00002 -0.00007 0.00006 0.00000 0.00013 0.00000 0.00002 -0.00005 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00012 -0.00016 0.00001 0.00007 0.00004 0.00002 0.00004 -0.00006 0.00006 -0.00001 -0.00004 0.00007 -0.00002 -0.00006 -0.00001 -0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00003 0.00026 0.00031 0.00031 -0.00015 -0.00024 0.00009 0.00013 0.00014 0.00004 0.00000 0.00032 0.00039 -0.00031 -0.00032 -0.00030 0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 0.00005 0.00005 0.00005 -0.00021 -0.00021 -0.00028 -0.00015 -0.00015 -0.00021 -0.00023 -0.00022 -0.00029 0.00001 -0.00006 0.00010 0.00003 0.00005 -0.00004 -0.00005 -0.00014 -0.00005 -0.00007 0.00001 -0.00001 0.00003 -0.00002 0.00012 0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00004 0.00002 0.00007 -0.00003 0.00002 -0.00023 -0.00011 -0.00019 -0.00008 0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00007 -0.00001 -0.00012 0.00000 -0.00001 0.00005 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00001 0.00020 -0.00019 0.00005 0.00008 0.00003 0.00002 0.00003 -0.00012 0.00007 0.00005 -0.00005 0.00007 -0.00001 -0.00007 0.00001 -0.00002 0.00007 -0.00002 0.00003 0.00001 -0.00004 0.00002 0.00013 -0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00115 0.00125 0.00121 -0.00106 -0.00126 0.00006 0.00010 0.00013 0.00004 0.00004 0.00133 0.00124 0.00011 0.00010 0.00012 0.00020 0.00016 0.00017 0.00014 0.00010 0.00011 0.00024 0.00021 0.00021 -0.00032 -0.00033 -0.00040 -0.00027 -0.00029 -0.00036 -0.00033 -0.00034 -0.00042 -0.00015 -0.00006 0.00003 0.00013 0.00007 -0.00002 -0.00014 -0.00023 0.00007 0.00001 -0.00003 -0.00009 0.00005 0.00000 0.00014 0.00009 -0.00006 -0.00003 0.00000 0.00003 0.00005 0.00002 0.00010 0.00007 0.00004 0.00002 0.00004 0.00003 0.00008 0.00006 0.00010 0.00008 0.00004 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 2.79865 2.66257 2.82406 2.66559 2.66139 2.79002 2.37796 2.90359 2.90005 2.09223 2.09195 2.08796 2.08694 2.08534 2.08011 2.70479 2.67531 2.66761 2.67245 2.06794 2.66955 2.06877 2.66747 2.06993 2.06909 2.78636 2.77432 2.69538 2.69302 2.58735 2.06797 2.07946 2.65994 2.07011 2.66470 2.07279 2.67859 2.07028 2.67207 2.06981 2.07019 2.08056 2.09335 2.08260 2.11015 2.02563 2.05451 2.00944 1.88928 1.90112 1.88808 1.90189 1.86911 1.94327 1.93680 1.81998 1.95355 1.91061 1.89417 1.93374 1.89449 1.81795 1.92667 1.95813 1.92937 2.02204 2.17625 2.08452 2.16169 2.03476 2.08395 2.10033 2.10559 2.07631 2.11252 2.04881 2.12185 2.10086 2.08049 2.10174 2.08398 2.09411 2.10509 2.14312 1.92013 2.21993 2.15035 2.06753 2.06531 2.10197 2.03104 2.15016 2.22400 2.03197 2.02721 2.10562 2.09341 2.08416 2.11228 2.07849 2.09242 2.10035 2.09145 2.09138 2.09357 2.09358 2.09603 2.08923 2.09598 2.09797 1.82979 1.92779 1.93783 1.91554 1.93165 1.91959 1.80797 -0.38053 -2.41662 2.96499 -0.20668 -1.47854 0.63970 2.69572 -0.00042 -3.13654 -0.96558 2.25687 -3.06692 -1.00460 1.12973 -1.27862 0.90052 3.00147 0.83615 3.01529 -1.16694 2.86279 -1.24126 0.85970 -1.05926 3.12475 0.96441 3.10851 1.00933 -1.15101 1.08211 -1.01707 3.10578 0.03241 3.09100 -3.08079 -0.02219 -3.09690 -0.00256 0.01361 3.10795 3.07872 -0.06217 0.01419 -3.12670 0.00330 3.12982 -3.09183 0.03470 0.00266 -3.14082 -3.13967 0.00004 -0.01151 3.13198 -3.13785 0.00564 -3.14000 0.00648 0.00736 -3.12934 0.00999 -3.13215 -3.13106 0.00999 -3.14016 0.00259 0.00089 -3.13954 3.14002 -0.00123 -0.00105 3.14088 -3.13998 0.00216 -0.00362 3.13852 -0.00006 -3.14091 3.14038 -0.00048 0.00038 3.14156 -3.14155 -0.00038 -0.00063 -3.14151 3.14022 -0.00066 0.00047 3.14135 -3.14071 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000009 0.005557 0.000914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595106e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 23 6 8 7 14 9 23 14 6 7 24 25 26 27 28 29 9 10 11 12 30 13 31 13 32 33 16 17 18 19 17 35 34 20 36 21 37 22 38 22 39 40 41 42 43 1.481 1.409 1.4944 1.4106 1.4084 1.4764 1.2584 1.5365 1.5346 1.1072 1.107 1.1049 1.1044 1.1035 1.1007 1.4313 1.4157 1.4116 1.4142 1.0943 1.4127 1.0947 1.4116 1.0954 1.0949 1.4745 1.4681 1.4263 1.4251 1.3692 1.0943 1.1004 1.4076 1.0955 1.4101 1.0969 1.4174 1.0955 1.414 1.0953 1.0955 1.101 1.1078 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 9 6 6 6 7 7 24 1 1 1 5 5 26 2 2 2 5 5 28 1 1 9 3 3 8 8 8 12 9 9 13 10 10 13 11 11 12 2 2 4 17 17 18 14 14 17 15 15 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 3 3 3 41 41 42 1 2 3 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 22 22 22 23 23 23 23 23 23 8 14 23 7 24 25 24 25 25 5 26 27 26 27 27 5 28 29 28 29 29 9 10 10 8 11 11 12 30 30 13 31 31 13 32 32 12 33 33 4 16 16 18 19 19 17 35 35 16 34 34 20 36 36 21 37 37 22 38 38 22 39 39 21 40 40 41 42 43 42 43 43 120.8985 116.0604 117.7032 115.1439 108.2448 108.9217 108.1777 108.9692 107.0909 111.348 110.9664 104.2748 111.933 109.4656 108.5287 110.7992 108.5455 104.1619 110.3863 112.1939 110.5429 115.8538 124.6917 119.4327 123.8482 116.5875 119.4043 120.3395 120.6435 118.963 121.0374 117.3905 121.5722 120.3714 119.2017 120.4213 119.4025 119.9833 120.6141 122.7916 110.0133 127.1943 123.2061 118.4612 118.3327 120.434 116.3701 123.1953 127.4257 116.4239 116.1504 120.644 119.9427 119.4133 121.0247 119.0889 119.8864 120.3412 119.8314 119.8274 119.9533 119.9523 120.0943 119.704 120.0898 120.2062 104.8407 110.4546 111.0282 109.7522 110.6757 109.9842 -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|-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 8 8 8 6 6 14 14 14 7 7 23 23 9 9 9 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 1 1 10 10 1 1 9 9 3 3 8 8 8 8 30 30 9 9 31 31 10 10 32 32 2 2 4 4 18 18 19 19 17 17 19 19 17 17 18 18 14 14 35 35 15 15 36 36 15 15 37 37 18 18 38 38 19 19 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 8 8 7 7 7 14 14 9 9 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 26 27 9 10 5 28 29 4 16 8 11 41 42 43 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 3 11 3 11 12 30 12 30 13 31 13 31 13 32 13 32 12 33 12 33 11 33 11 33 17 35 17 35 16 34 16 34 20 36 20 36 21 37 21 37 15 34 15 34 22 38 22 38 22 39 22 39 21 40 21 40 20 40 20 103.5231 -21.8743 -138.5314 169.9424 -11.7695 -84.7175 36.6464 154.4461 -0.0263 -179.7131 -55.4001 129.2379 -175.7276 -57.5653 64.7223 -73.2707 51.5869 171.9623 47.9 172.7576 -66.867 164.0119 -71.1305 49.2449 -60.6727 179.054 55.2798 178.1201 57.8469 -65.9274 62.0193 -58.2539 177.9718 1.8659 177.1047 -176.518 -1.2791 -177.4433 -0.1454 0.7878 178.0856 176.3938 -3.5625 0.8149 -179.1414 0.1863 179.3256 -177.1565 1.9827 0.1558 -179.9539 -179.8898 0.0005 -0.6624 179.448 -179.7911 0.3193 -179.9112 0.3697 0.4194 -179.2997 0.5683 -179.462 -179.4018 0.568 -179.9204 0.1462 0.0497 -179.8837 179.9126 -0.0696 -0.0589 179.9589 -179.9059 0.1243 -0.2067 179.8235 -0.003 -179.9617 179.9308 -0.0279 0.0211 179.9972 -179.9969 -0.0207 -0.036 -179.9961 179.9227 -0.0373 0.027 179.987 -179.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.903718 0.000000 2.868312 6.272867 0.000000 5.296070 2.263790 7.861449 0.000000 2.446350 2.452799 4.880306 3.099566 0.000000 1.453090 2.920152 4.303523 3.997691 1.525639 0.000000 3.285379 1.460762 5.405345 2.708803 1.523608 2.551167 0.000000 1.385936 3.972438 2.512762 5.807540 3.223938 2.444936 3.469821 0.000000 2.375124 5.268943 1.376648 7.093834 4.349208 3.708499 4.593356 1.421233 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3.946095 6.367620 5.413229 3.441979 3.439055 2.183181 2.181328 1.095497 14.422772 11.766267 10.281914 9.868307 11.286122 10.299720 10.648421 9.529407 14.103898 9.910211 12.349087 5.956714 6.308863 4.340091 4.345141 2.511592 2.514370 0.000000 3.851512 7.695820 2.055396 9.291004 6.019070 5.098332 6.828237 4.119807 3.340280 5.490592 4.323572 6.128939 5.649485 8.899966 12.152177 9.795906 11.047327 12.185963 13.392144 13.415359 14.522524 14.537443 1.100982 5.612925 6.846604 5.765345 4.957663 7.596922 6.344916 6.254425 4.268979 7.216136 6.476651 11.344575 9.524539 11.349425 13.540498 13.584732 15.470505 15.494644 0.000000 3.431102 7.144117 2.133081 8.925917 5.833428 4.573658 6.604437 3.407753 2.754186 4.584746 3.628351 5.147433 4.759728 8.345396 11.212469 9.012414 10.254518 11.093468 12.484711 12.236218 13.512932 13.402566 1.107757 5.761844 6.615977 4.926972 4.463395 7.546119 6.162298 5.352272 3.766567 6.174092 5.587068 10.684267 8.605022 10.219963 12.747587 12.315349 14.488909 14.304718 1.806553 0.000000 2.274432 6.131810 2.135897 7.640847 4.386585 3.347190 5.344707 2.937618 2.810926 4.300678 4.132002 5.255397 5.195222 7.256045 10.465368 8.143879 9.352166 10.566421 11.669771 11.812464 12.811798 12.881269 1.102068 4.131720 5.147779 4.037751 3.151859 6.176364 5.042202 4.854996 4.530075 6.285803 6.193453 9.626227 7.935242 9.787104 11.795183 12.048340 13.738239 13.852541 1.812052 1.810012 0.000000 0.5149713 0.0852345 0.0768963 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12458 LenP2D= 38318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.51D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.14899675316 -1035.27513963084 -0.126142877687 -1035.38074039525 -0.105600764411 -1034.64858811043 0.732152284823 -1035.45196221245 -0.803374102023 -1035.51356799680 -0.061605784349 -1035.52074668449 -0.007178687683 -1035.52131823770 -0.000571553210 -1035.52135885997 -0.000040622271 -1035.52137913262 -0.000020272648 -1035.52145840893 -0.000079276311 -1035.52145872425 -0.000000315322 -1035.52145872573 -0.000000001476 -1035.52145895728 -0.000000231557 -1035.52145898833 -0.000000031052 -1035.52145898928 -0.000000000949 -1035.52145898939 -0.000000000108 -1035.52145898939 -0.000000000002 -1035.52145899 18 1.031621424592e+03 -5.941871916795e+03 2.111719622503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28717987e+00 -2.40437403e-01 -4.39863032e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002864622 -0.004165873 -0.004048714 -0.002808974 0.020129039 -0.011897673 -0.005529610 -0.001041273 0.000954759 0.011702368 -0.057723563 0.039109150 0.003203928 -0.013640535 0.006520800 -0.004280559 -0.012839075 -0.006933935 -0.005715269 0.009658561 0.008533164 -0.012219942 0.003545688 0.000438695 -0.001606070 0.015042009 -0.000488353 0.008473699 0.000960354 -0.001928871 0.002760740 0.004996722 -0.000131066 0.010451633 0.005935524 -0.001478968 -0.005140196 0.011843017 0.000210943 0.001076170 0.041825911 -0.032236020 -0.008725419 -0.006566139 0.008738234 -0.019718357 0.003142426 0.003277738 0.023673958 -0.007598117 -0.004116584 -0.005366360 0.005282477 -0.004861156 0.003683595 -0.005235481 0.003245870 -0.005000224 0.005326094 -0.008353122 0.010350384 -0.001249363 0.004075080 0.009441628 0.003735010 -0.005687221 -0.016111550 -0.005750803 0.000873110 0.001166846 0.001144211 -0.002967886 -0.000953242 0.004793840 -0.000279785 0.001797755 -0.004896728 -0.000446829 0.008506430 0.000010589 0.002851919 -0.002066490 -0.001436288 0.000569400 -0.002407586 -0.006590274 0.004621403 0.001187206 0.002075633 0.000250140 -0.003385172 -0.000875033 0.000495110 0.003892119 0.002962199 -0.000393279 -0.000469386 0.004681709 0.000023658 -0.003584798 0.002010189 0.003663296 0.001700872 0.001142433 -0.000756665 -0.003869183 -0.000625399 -0.001267478 -0.000063572 -0.002359985 0.003858864 -0.000713552 0.001676964 -0.003814553 0.003972855 -0.000402448 0.001224183 0.003302982 0.001266409 -0.002605358 -0.002781168 -0.007770057 0.000383383 -0.000569795 -0.005834788 -0.001158359 -0.000123315 -0.006585790 0.001932976 0.057723563 0.009848628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.54487840899 -1035.54496679276 -0.000088383764 -1035.54496621264 0.000000580119 -1035.54513155032 -0.000165337687 -1035.54513137782 0.000000172500 -1035.54513187836 -0.000000500536 -1035.54513200127 -0.000000122912 -1035.54513200558 -0.000000004308 -1035.54513200610 -0.000000000516 -1035.54513200615 -0.000000000052 -1035.54513200615 -0.000000000004 -1035.54513201 11 1.030416622406e+03 -5.867698042423e+03 2.075476689809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806913 -18.788968 -18.769575 -18.758737 -10.029421 -9.961550 -9.958464 -9.955249 -9.951864 -9.935977 -9.934629 -9.928920 -9.925333 -9.924554 -9.924527 -9.924294 -9.923867 -9.923050 -9.910371 -9.899683 -9.899233 -9.897003 -9.896487 -1.003399 -0.965055 -0.939053 -0.927609 -0.797805 -0.767029 -0.745115 -0.726650 -0.693632 -0.690044 -0.675275 -0.670880 -0.639843 -0.613116 -0.598850 -0.571978 -0.562588 -0.541392 -0.529554 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85941 0.93879 0.91065 1.12904 1.02408 1.28185 0.32601 0.22320 0.47012 1.13241 0.85927 0.94802 0.91324 1.00323 1.21905 1.18779 0.19718 0.42717 0.40654 1.13232 0.85942 0.94171 0.90717 1.12530 1.08212 1.22134 0.33548 0.25076 0.43590 1.13253 0.85917 0.97502 0.85538 1.27065 1.03887 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1.17446 0.81392 0.76338 0.54780 0.91739 0.83508 0.83246 0.02173 0.18518 0.15827 1.17439 0.81402 0.75328 0.55930 0.92827 0.84011 0.84001 0.16530 0.15889 0.13142 1.17441 0.81403 0.75553 0.55579 0.90265 0.84685 0.85269 0.06318 0.21068 0.20494 1.17442 0.81411 0.75557 0.52993 0.89952 0.85147 0.85355 -0.01937 0.19356 0.18123 1.17441 0.81414 0.75542 0.53039 0.92589 0.84105 0.83937 0.14211 0.12315 0.08589 1.17444 0.81415 0.75857 0.53138 0.91489 0.83342 0.84634 0.09118 0.11133 0.15510 1.17437 0.81433 0.74811 0.68689 0.96225 0.76272 0.90171 0.19783 0.10143 0.17077 0.50742 0.26168 0.50792 0.25186 0.51351 0.26359 0.51572 0.25979 0.51020 0.24058 0.51378 0.23166 0.51188 0.21693 0.51172 0.23790 0.51638 0.26047 0.51589 0.25714 0.50979 0.23089 0.51223 0.24125 0.51706 0.25208 0.51495 0.24757 0.51537 0.25311 0.51536 0.25144 0.51514 0.25010 0.51449 0.25730 0.51287 0.27824 0.50960 0.23669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295451 -0.293906 -0.291517 -0.255234 -0.391417 -0.315472 -0.328675 0.276079 0.165367 -0.348145 -0.327358 -0.265488 -0.233533 0.239420 0.475790 -0.356483 -0.249651 -0.364998 -0.380753 -0.233993 -0.231834 -0.230797 -0.520399 0.230903 0.240218 0.222904 0.224490 0.249223 0.254561 0.271184 0.250378 0.223156 0.226966 0.259321 0.246525 0.230858 0.237480 0.231525 0.233192 0.234763 0.228215 0.208882 0.253702 0.00000 1.29872520e+00 -2.45798650e-01 -1.16667625e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3010 -0.6248 -2.9654 4.4811 -122.4896 -128.7553 -137.2857 9.2183 -4.2722 -3.1122 7.0206 0.7549 -7.7755 9.2183 -4.2722 -3.1122 237.2681 2.7586 -11.1756 -25.0544 -58.3184 -105.0115 20.5414 12.4388 -20.1583 -11.7083 -13497.8829 -1612.0923 -1387.6368 419.4387 675.3951 346.3274 332.3252 709.4874 351.6921 -2619.8603 -2681.8427 -538.7118 -23.9104 256.3769 263.9815 0 -1035.545132 5.02E-9 9.017E-6 5.2196679,0.5612232,-5.7808911,6.8535733,-3.1762666,-2.3138083 C01 [X(C19H20O4)] 1.2987252 -0.2457986 -1.1666762 @ 0.000018100 -0.000008311 -0.000003277 0.000035862 -0.000011419 -0.000011656 0.000000778 0.000013585 -0.000009226 0.000004840 -0.000007531 0.000010498 0.000009260 -0.000020646 0.000013781 -0.000034009 0.000024983 -0.000009693 -0.000023891 0.000000584 0.000025424 0.000006149 -0.000002878 -0.000016049 -0.000017572 -0.000003548 0.000017175 0.000002366 0.000006909 -0.000008504 0.000010097 0.000002592 -0.000003669 -0.000002952 -0.000003560 -0.000003283 0.000001651 0.000001942 -0.000007591 -0.000027912 0.000024655 -0.000012715 0.000008241 -0.000002808 -0.000000597 0.000009271 -0.000006920 0.000005299 -0.000005114 0.000001178 0.000004885 -0.000003864 0.000000074 0.000000124 -0.000006122 -0.000000245 0.000008431 -0.000000982 -0.000004120 0.000000752 0.000004624 -0.000001727 -0.000000278 0.000001071 -0.000005751 0.000002713 0.000000803 -0.000005935 -0.000009361 0.000001267 0.000003513 0.000001526 -0.000002265 0.000006838 0.000003941 0.000005764 -0.000009719 0.000002981 -0.000003857 0.000004959 -0.000000485 -0.000002214 0.000006941 -0.000003526 -0.000000674 0.000004177 -0.000005589 -0.000003136 0.000009700 0.000005933 -0.000000629 -0.000002739 -0.000005134 0.000001195 0.000002306 -0.000004083 0.000004067 -0.000000434 -0.000006898 -0.000000791 -0.000000342 0.000002115 -0.000000145 0.000002215 -0.000000912 0.000001600 -0.000002501 -0.000000552 -0.000001444 -0.000001293 0.000003852 0.000001470 -0.000003702 0.000000540 0.000000768 -0.000001808 0.000002748 0.000003803 -0.000005657 0.000003081 0.000003890 -0.000003749 0.000001771 -0.000002220 0.000003440 0.000002722 0.000002855 -0.000003249 0.000002787 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000250359 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19794.inp" -scrdir="/scratch/" chk=000250359-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 000250359 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.106030 0.026396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.405887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.2595823665 270 632 270 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.873223 0.000000 2.832157 6.320940 0.000000 5.558745 2.344331 8.206979 0.000000 2.492184 2.493402 5.165579 3.311781 0.000000 1.481010 3.061219 4.302316 4.409228 1.536500 0.000000 3.189004 1.494397 5.569458 2.763313 1.534638 2.592241 0.000000 1.408963 3.994287 2.505538 6.072151 3.458008 2.514294 3.608190 0.000000 2.406791 5.344895 1.408370 7.431490 4.697083 3.781793 4.844693 1.431304 0.000000 2.501997 3.342727 3.774112 5.633366 3.758266 2.987598 3.462611 1.415707 2.458519 0.000000 3.706148 5.994991 2.399121 8.232219 5.826152 4.963244 5.696653 2.454645 1.411624 2.820183 0.000000 3.775368 4.332441 4.238227 6.676590 5.114390 4.399552 4.600452 2.454958 2.833570 1.414206 2.438462 0.000000 4.248638 5.584082 3.710645 7.913835 6.010053 5.222881 5.605686 2.843007 2.458596 2.451754 1.412672 1.411563 0.000000 5.061928 1.410590 7.651238 1.258358 3.224845 3.989110 2.464780 5.336766 6.717116 4.680894 7.389298 5.627686 6.931702 0.000000 8.358294 4.907403 10.856359 4.400402 6.896772 7.229123 6.274595 8.366730 9.718819 7.336569 10.099863 7.858971 9.267672 3.871639 0.000000 5.956776 2.363784 8.465072 2.449655 4.476446 4.901708 3.749024 6.011716 7.383501 5.090150 7.878416 5.810857 7.202641 1.474475 2.544233 0.000000 7.211218 3.647777 9.790483 2.934143 5.548436 6.049677 4.920064 7.346121 8.731348 6.441138 9.237261 7.136822 8.537483 2.468588 1.468103 1.369167 0.000000 8.495639 5.275531 10.794995 5.356803 7.413091 7.508474 6.746258 8.292399 9.563441 7.125102 9.774025 7.429954 8.810149 4.553801 1.426328 3.083168 2.546233 0.000000 9.593396 6.125298 12.169351 5.188117 7.956776 8.384259 7.401033 9.697625 11.071182 8.717819 11.498058 9.277668 10.687212 4.940381 1.425091 3.788492 2.486024 2.448396 0.000000 9.793554 6.672147 12.022945 6.713101 8.795608 8.823394 8.148458 9.533847 10.762621 8.327554 10.889212 8.513853 9.855550 5.955166 2.462175 4.487707 3.826224 1.407576 2.820441 0.000000 10.762792 7.366157 13.273542 6.583382 9.261935 9.582970 8.701887 10.781391 12.124928 9.728280 12.462539 10.169198 11.566750 6.259821 2.467931 5.003003 3.791609 2.829177 1.410095 2.448440 0.000000 10.856908 7.604541 13.210766 7.244872 9.638636 9.782563 9.034464 10.712123 11.989109 9.559533 12.189573 9.832698 11.194588 6.691583 2.850602 5.288594 4.317792 2.450740 2.445165 1.417444 1.414002 0.000000 2.931671 6.771648 1.476415 8.466235 5.259307 4.201813 6.030059 3.117780 2.469138 4.465745 3.581023 5.156312 4.806711 7.989129 11.132745 8.809854 10.068546 11.124768 12.390621 12.339443 13.494580 13.475205 0.000000 2.632663 3.436133 4.949465 4.043455 1.107162 2.156810 2.154307 3.751276 4.758879 4.351893 5.975611 5.668391 6.369299 4.157450 7.916950 5.493054 6.531055 8.479648 8.933382 9.869842 10.265700 10.690924 5.019342 0.000000 3.421106 2.748920 6.165057 2.791416 1.107023 2.165521 2.164506 4.433582 5.715232 4.621897 6.849051 5.982144 6.973080 2.979278 6.457031 4.224889 5.091732 7.131180 7.385322 8.495246 8.713245 9.210010 6.103585 1.780933 0.000000 2.141319 2.713937 4.802661 4.277325 2.202245 1.104900 2.824469 2.640168 4.014140 2.620402 4.990119 3.971116 4.985526 3.603062 6.439830 4.223895 5.385833 6.591011 7.648252 7.866223 8.774325 8.874305 4.767404 3.092769 2.603956 0.000000 2.054159 4.001441 4.612997 4.985161 2.170565 1.104358 3.523459 3.268187 4.350190 3.919445 5.622888 5.303716 6.028598 4.721311 7.780618 5.605945 6.628986 8.112724 8.849055 9.388635 10.034913 10.281557 4.148259 2.529271 2.424987 1.793300 0.000000 4.142413 2.121321 6.402402 2.438193 2.180077 3.535022 1.103523 4.625588 5.776046 4.503631 6.608787 5.552070 6.522386 2.578671 6.397640 3.988853 4.978631 7.041824 7.395559 8.444396 8.745210 9.212959 6.886340 2.479126 2.493952 3.847835 4.337872 0.000000 2.915728 2.061501 4.868337 3.761581 2.200672 2.852299 1.100747 3.004413 4.083454 2.872993 4.814825 3.864005 4.734195 3.296331 6.930675 4.396601 5.660477 7.232831 8.138886 8.609117 9.386617 9.598768 5.558764 2.557637 3.099168 3.107665 3.886203 1.811603 0.000000 2.783866 2.400136 4.681574 4.683579 3.278944 2.692185 2.869919 2.186546 3.457114 1.094306 3.913746 2.167093 3.434090 3.663294 6.272309 4.010323 5.355478 6.133486 7.642169 7.380906 8.678463 8.568486 5.216962 4.091072 3.975318 2.072250 3.683141 3.914837 2.570610 0.000000 4.553316 7.055573 2.562698 9.268435 6.759744 5.900429 6.673637 3.431805 2.147803 3.914468 1.094748 3.442730 2.193978 8.456453 11.185310 8.967423 10.327734 10.834899 12.586415 11.926764 13.540308 13.241863 3.754250 6.797936 7.800914 6.004455 6.476678 7.541438 5.757913 5.008068 0.000000 4.665864 4.379218 5.333293 6.678033 5.650389 5.052396 4.946066 3.440753 3.928873 2.170555 3.435981 1.095356 2.181313 5.535061 7.299045 5.469676 6.730554 6.735803 8.722807 7.740285 9.522583 9.090913 6.229363 6.322997 6.415370 4.456556 5.991491 5.832123 4.297756 2.478747 4.359366 0.000000 5.342983 6.432716 4.575340 8.768463 7.052614 6.298912 6.543691 3.937892 3.446767 3.446857 2.177259 2.183002 1.094916 7.741483 9.819348 7.893632 9.195801 9.243980 11.243231 10.197066 12.041504 11.569299 5.705257 7.420643 8.006510 6.007360 7.110504 7.415044 5.644929 4.339483 2.533080 2.523797 0.000000 7.521651 3.988459 10.191746 2.568612 5.571583 6.281483 5.029583 7.827384 9.231500 7.063295 9.849301 7.877492 9.254814 2.616446 2.191811 2.100842 1.100401 3.499858 2.650483 4.653911 4.059115 4.882389 10.417693 6.460376 4.961901 5.770644 6.779421 4.887818 5.894700 5.983501 10.934118 7.564466 9.971063 0.000000 5.762550 2.467538 8.083844 3.366997 4.731845 4.875788 3.961351 5.584644 6.897747 4.492167 7.242898 5.033689 6.442631 2.192028 2.871433 1.094321 2.170896 2.871713 4.268268 4.241347 5.291754 5.284709 8.494842 5.781484 4.684464 4.051094 5.653755 4.418680 4.380213 3.444615 8.327987 4.575987 7.060923 3.105141 0.000000 7.727158 4.690616 9.893204 5.239766 6.890035 6.861916 6.184816 7.402197 8.623340 6.177475 8.761864 6.394769 7.760610 4.242403 2.189570 2.804337 2.791112 1.095459 3.446080 2.166983 3.924584 3.438860 10.277373 7.963781 6.753388 5.904472 7.533929 6.605128 6.548715 5.234800 9.810755 5.671013 8.168977 3.872664 2.224105 0.000000 9.735378 6.250216 12.398063 4.912422 7.880727 8.462676 7.383566 9.976055 11.377072 9.101929 11.905956 9.778372 11.185310 4.937690 2.180347 4.047340 2.678669 3.441861 1.096874 3.917313 2.175519 3.438794 12.580225 8.787125 7.207830 7.838644 8.873473 7.245364 8.211970 8.011963 12.997969 9.307970 11.806049 2.370531 4.752350 4.353631 0.000000 10.086627 7.179282 12.144988 7.511209 9.334590 9.225167 8.673016 9.694773 10.841506 8.430766 10.844378 8.456935 9.737119 6.637902 3.452770 5.165978 4.714088 2.171564 3.915986 1.095546 3.440645 2.180396 12.493938 10.419653 9.128416 8.216153 9.812626 9.059178 9.026984 7.567309 11.844381 7.611721 9.979113 5.624894 4.711765 2.490544 5.012858 0.000000 11.705463 8.292872 14.267376 7.299697 10.099081 10.480335 9.575611 11.785528 13.145410 10.766123 13.518271 11.241214 12.642159 7.113863 3.457435 5.943563 4.660356 3.924473 2.174923 3.442771 1.095297 2.179964 14.455692 11.073128 9.481430 9.708693 10.884900 9.547738 10.307290 9.705406 14.599782 10.607190 13.127908 4.732429 6.319850 5.019880 2.503507 4.347837 0.000000 11.858309 8.666468 14.162648 8.339269 10.706935 10.802603 10.107871 11.671967 12.921269 10.493215 13.067480 10.694961 12.030988 7.780920 3.946095 6.367620 5.413229 3.441979 3.439055 2.183181 2.181328 1.095497 14.422772 11.766267 10.281914 9.868307 11.286122 10.299720 10.648421 9.529407 14.103897 9.910210 12.349088 5.956714 6.308863 4.340091 4.345141 2.511591 2.514370 0.000000 3.851512 7.695820 2.055396 9.291004 6.019070 5.098333 6.828238 4.119807 3.340281 5.490592 4.323572 6.128939 5.649485 8.899966 12.152177 9.795906 11.047328 12.185964 13.392145 13.415359 14.522525 14.537443 1.100982 5.612925 6.846604 5.765345 4.957663 7.596922 6.344915 6.254425 4.268979 7.216136 6.476650 11.344575 9.524540 11.349426 13.540499 13.584732 15.470505 15.494644 0.000000 3.431103 7.144117 2.133080 8.925918 5.833428 4.573658 6.604437 3.407753 2.754187 4.584746 3.628352 5.147434 4.759728 8.345396 11.212469 9.012414 10.254518 11.093468 12.484712 12.236218 13.512933 13.402566 1.107757 5.761843 6.615978 4.926972 4.463395 7.546119 6.162297 5.352273 3.766568 6.174092 5.587068 10.684267 8.605022 10.219963 12.747587 12.315350 14.488909 14.304718 1.806552 0.000000 2.274433 6.131811 2.135898 7.640847 4.386585 3.347190 5.344707 2.937619 2.810927 4.300678 4.132002 5.255398 5.195222 7.256045 10.465368 8.143879 9.352167 10.566421 11.669772 11.812464 12.811799 12.881269 1.102068 4.131720 5.147780 4.037751 3.151859 6.176365 5.042202 4.854996 4.530075 6.285803 6.193453 9.626227 7.935242 9.787105 11.795184 12.048341 13.738240 13.852541 1.812052 1.810011 0.000000 C19H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:23,22,20,21,13,12,5,18,19,11,10,17,16,6,7,15,9,8,14,4,3,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.1/rA:43OOOO1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s3s8;s8;s9;s10;s11s12;s2s4;;s14;s15s16;s15;s15;s18;s19;s20s21;s3;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s17;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5149712 0.0852345 0.0768963 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= 15931 NPrTT= 81546 LenC2= 12458 LenP2D= 38318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.51D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1035.19134122753 -1035.30353039114 -0.112189163608 -1035.35529267866 -0.051762287526 -1034.82035196787 0.534940710793 -1035.49845783109 -0.678105863218 -1035.53835705584 -0.039899224746 -1035.54456740915 -0.006210353316 -1035.54488210942 -0.000314700273 -1035.54492917306 -0.000047063636 -1035.54493478716 -0.000005614097 -1035.54506995798 -0.000135170819 -1035.54507000128 -0.000000043300 -1035.54507027157 -0.000000270289 -1035.54507045059 -0.000000179024 -1035.54507049759 -0.000000047001 -1035.54507049843 -0.000000000834 -1035.54507049856 -0.000000000131 -1035.54507049859 -0.000000000028 -1035.54507050 18 1.030417039404e+03 -5.867698990266e+03 2.075477297996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441549. IVT= 241024 IEndB= 241024 NGot= 939524096 MDV= 270033668 LenX= 270033668 LenY= 269960327 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213356. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 8.24D+02 2.06D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.83D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 8.10D-01 7.53D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.31D-04 1.01D-03. 89 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.86D-08 1.58D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.56D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.23D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.911 -28.204 238.223 -20.646 -9.918 126.214 613.271 -54.266 478.847 -52.522 -22.662 203.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.200S 2018-02-10T16:15:08.000+01:00 -18.80693 -18.78896 -18.76957 -18.75874 -10.02942 -9.96153 -9.95846 -9.95525 -9.95184 -9.93597 -9.93463 -9.92892 -9.92533 -9.92455 -9.92453 -9.92429 -9.92386 -9.92305 -9.91036 -9.89966 -9.89921 -9.89698 -9.89647 -1.00340 -0.96505 -0.93905 -0.92761 -0.79781 -0.76701 -0.74511 -0.72665 -0.69363 -0.69004 -0.67527 -0.67088 -0.63984 -0.61311 -0.59885 -0.57197 -0.56259 -0.54138 -0.52955 -0.52218 -0.49253 -0.47950 -0.47611 -0.46163 -0.44723 -0.43792 -0.43299 -0.42172 -0.41967 -0.41528 -0.40462 -0.39950 -0.39186 -0.39005 -0.38923 -0.38354 -0.37759 -0.37245 -0.36142 -0.35162 -0.34831 -0.34425 -0.33377 -0.33287 -0.32598 -0.32260 -0.31337 -0.31210 -0.29930 -0.28755 -0.28435 -0.27829 -0.26544 -0.25695 -0.24423 -0.23288 -0.23014 -0.22132 -0.20239 -0.17946 -0.10926 -0.05428 -0.03242 -0.02876 -0.02074 0.02655 0.03710 0.04990 0.06687 0.08060 0.08993 0.09335 0.09386 0.09633 0.10755 0.11119 0.11335 0.11794 0.12033 0.12675 0.12917 0.13604 0.14266 0.14678 0.15298 0.15704 0.16217 0.16742 0.17496 0.17827 0.18254 0.19177 0.19214 0.19504 0.20577 0.20889 0.21175 0.21541 0.21956 0.23016 0.23630 0.24655 0.24885 0.25504 0.25987 0.26326 0.26830 0.27373 0.27685 0.27825 0.28320 0.28696 0.29754 0.30276 0.30755 0.31100 0.31603 0.31891 0.32342 0.32840 0.33295 0.33879 0.34589 0.35507 0.35793 0.36135 0.36480 0.36730 0.37505 0.37893 0.38557 0.39293 0.39716 0.39964 0.40161 0.40695 0.40953 0.41619 0.41703 0.42353 0.42729 0.43392 0.43995 0.44342 0.44595 0.45410 0.46481 0.46857 0.47407 0.48208 0.49402 0.50312 0.51881 0.52988 0.54462 0.55320 0.56810 0.57321 0.59685 0.60513 0.61159 0.62173 0.62225 0.63482 0.64225 0.64966 0.67025 0.68452 0.71487 0.71798 0.73066 0.73240 0.76422 0.77643 0.80400 0.81264 0.83385 0.84880 0.86966 0.88168 0.89001 0.89544 0.89651 0.90790 0.91879 0.92733 0.93740 0.94689 0.95698 0.97232 0.97805 0.98318 0.99659 1.01910 1.02447 1.04743 1.06124 1.07743 1.09545 1.11050 1.11552 1.11877 1.13398 1.14031 1.15385 1.15705 1.17170 1.18208 1.19659 1.22158 1.24445 1.27433 1.28382 1.28867 1.32486 1.33996 1.39842 1.41973 1.46820 1.48675 1.67921 1.75019 1.76277 1.80894 22.25535 22.27820 22.42444 22.46384 22.49626 22.52820 22.53679 22.54207 22.57534 22.58399 22.59019 22.63767 22.64011 22.65496 22.67236 22.67492 22.73063 22.76196 22.78552 41.51553 41.55378 41.56746 41.56762 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295456 -0.293974 -0.291519 -0.255284 -0.391257 -0.315593 -0.328652 0.276038 0.165470 -0.348062 -0.327373 -0.265525 -0.233513 0.239519 0.475777 -0.356495 -0.249554 -0.365028 -0.380803 -0.233971 -0.231828 -0.230801 -0.520583 0.230878 0.240150 0.222938 0.224502 0.249202 0.254555 0.271179 0.250352 0.223151 0.226961 0.259338 0.246501 0.230858 0.237482 0.231531 0.233182 0.234775 0.228251 0.208913 0.253768 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 O C C C C C C C C C C C C C C C C C C C -0.295456 -0.293974 -0.291519 -0.255284 0.079771 0.131847 0.175105 0.276038 0.165470 -0.076883 -0.077022 -0.042373 -0.006552 0.239519 0.475777 -0.109993 0.009783 -0.134170 -0.143322 -0.002440 0.001354 0.003974 0.170349 0.00000 -1.43139162e+00 4.68318919e-01 9.16617587e-01 3.53911418e+02 -2.82042300e+01 2.38222993e+02 -2.06464796e+01 -9.91775474e+00 1.26213858e+02 -3.5414 -0.0010 -0.0006 0.0006 1.6525 2.8800 12.7601 17.3238 20.5585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7253 17.2597 20.4287 33.7288 48.7634 55.0125 68.0225 77.8370 95.0045 118.1896 128.6997 137.6429 169.2135 190.0446 221.4354 241.7170 264.2795 266.8275 280.8201 317.7967 330.3888 343.9673 402.5072 411.9329 459.5247 461.8406 481.2847 489.8052 508.4807 541.6206 561.4228 574.8555 583.3265 615.5143 671.7569 678.5531 697.8072 702.0716 724.4913 752.6161 759.5958 775.5975 781.5340 825.2544 847.4797 852.0286 852.8317 889.0262 897.7163 928.9876 930.5378 934.9314 958.2682 964.8956 965.9990 980.6786 988.8836 998.3565 1014.2538 1025.7697 1034.4307 1041.9141 1078.8078 1084.1612 1096.8175 1109.5218 1110.7855 1118.2958 1152.9262 1163.9762 1174.9174 1177.6085 1191.2499 1212.9029 1218.3137 1231.1117 1245.8090 1272.7089 1289.4900 1298.4852 1306.9071 1336.6878 1348.9733 1367.1849 1370.9963 1374.5191 1388.1670 1417.4426 1440.0222 1440.8470 1440.9040 1454.3048 1456.1033 1479.5424 1482.9253 1485.6625 1487.6618 1581.9756 1584.2030 1599.4178 1604.4091 1616.1336 1645.3842 2971.0344 2997.5492 3014.1206 3037.9828 3058.1911 3078.6043 3078.9901 3100.0666 3118.4778 3122.0327 3125.7111 3130.9805 3132.5554 3143.0172 3147.7320 3153.7235 3159.3498 3159.6019 3169.1174 3171.9921 4.1431 5.3601 4.8137 5.5623 4.1457 5.7071 2.9627 3.1010 6.1341 4.0106 3.0001 2.7733 1.8521 3.5868 5.1910 4.0141 4.3074 4.9112 3.1386 3.3131 3.8584 3.0679 2.7488 2.4413 5.2422 3.3640 3.3259 2.9357 4.1450 3.9078 4.3803 5.5567 4.7399 6.4239 4.7326 5.0219 1.7023 4.7555 3.9390 1.7943 1.7071 1.9555 4.4153 2.8757 1.2813 1.6513 2.6452 1.8076 3.1906 1.4554 1.4518 2.8568 5.2565 3.0727 1.6839 1.3889 6.1934 1.3125 1.2148 2.1908 2.2172 2.0516 1.9184 1.5992 2.3486 2.3737 1.3356 3.3377 1.3093 1.4922 1.0676 1.4190 1.1254 1.2500 1.6164 1.7618 1.7955 1.4844 1.1171 1.9097 1.6017 1.2748 1.3281 1.5702 1.6268 3.2204 6.6545 1.3622 1.2070 1.9389 1.7303 1.0769 1.1040 1.5309 1.1585 2.2988 1.3388 5.6821 7.0272 6.2590 7.6122 7.4532 5.6340 1.0349 1.0602 1.0589 1.0619 1.0979 1.0976 1.1064 1.0898 1.1069 1.1043 1.0868 1.0868 1.0851 1.0916 1.0897 1.0963 1.0920 1.0937 1.1016 1.1003 0.0003 0.0009 0.0012 0.0037 0.0058 0.0102 0.0081 0.0111 0.0326 0.0330 0.0293 0.0310 0.0312 0.0763 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