Gaussian 09 GINC-KIMIK2119 CBGUSER 000115210 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,21,16,22,18,12,15,14,17,10,8,9,11,6,7,13,19,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:43OOO1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4s6;s6;s1s7;s8;s5s10;s5s9;s11;s10;s1;s12s15;s2s3s13;s17;s17;s2;s22;s4;s12;s14;s15;s17;s16;s16;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30309.inp" -scrdir="/scratch/" chk=000115210.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115210 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 R45 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 17 18 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 22 19 8 9 24 13 14 7 9 10 8 11 12 14 13 16 15 18 25 19 26 18 27 29 30 31 20 21 28 32 33 34 35 36 37 38 23 39 40 41 42 43 1.3703 1.4226 1.3673 1.4316 1.2366 1.3753 1.3736 1.0107 1.3521 1.353 1.4309 1.3943 1.4037 1.3955 1.4108 1.3996 1.3889 1.3884 1.4936 1.3994 1.3975 1.0849 1.4571 1.0821 1.3928 1.0868 1.0906 1.0948 1.0846 1.5212 1.5211 1.0964 1.087 1.0942 1.0954 1.0943 1.0889 1.0951 1.0959 1.5138 1.0955 1.0955 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 19 8 8 9 13 7 7 9 6 6 8 4 4 7 4 4 6 6 6 13 1 1 7 8 8 18 5 5 10 5 5 9 11 11 18 10 10 10 29 29 30 1 1 1 20 20 21 12 12 15 2 2 3 17 17 17 33 33 34 17 17 17 36 36 37 2 2 2 23 23 39 22 22 22 41 41 42 1 2 4 4 4 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 22 9 24 24 14 9 10 10 8 11 11 7 12 12 6 14 14 13 16 16 7 15 15 18 25 25 10 19 19 9 26 26 18 27 27 29 30 31 30 31 31 20 21 28 21 28 28 15 32 32 3 13 13 33 34 35 34 35 35 36 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 116.736 116.7615 110.7366 124.5905 124.6729 118.7973 107.2913 134.286 118.4226 107.3649 134.0761 118.559 107.2252 130.0426 122.7321 107.382 130.4731 122.145 116.3189 124.4433 119.2377 122.8575 117.7892 119.3533 117.637 121.4287 120.9343 125.0708 113.9667 120.9624 119.2454 117.2627 123.492 120.7407 120.9439 118.3 110.7243 112.9604 111.2873 103.1237 112.8659 105.5504 109.2184 109.2262 110.2474 111.874 106.8436 109.4078 120.9779 119.414 119.6073 124.1918 111.47 124.3382 111.55 110.3007 111.2476 106.6349 108.3949 108.5519 113.9703 111.7887 110.12 106.6279 107.3839 106.572 109.0107 109.3685 109.385 109.8343 109.8323 109.3946 110.9595 110.6053 110.5914 108.8534 108.8484 106.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 22 22 19 19 19 9 9 24 24 8 8 24 24 14 14 13 13 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 4 4 7 7 4 4 6 6 6 6 16 16 6 6 6 13 13 13 1 1 7 7 8 8 25 25 5 5 10 10 11 11 27 27 1 1 1 21 21 21 28 28 28 1 1 1 20 20 20 28 28 28 2 2 2 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 11 11 17 17 17 19 19 22 22 22 8 8 8 8 9 9 9 9 13 13 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 7 15 20 21 28 3 13 23 39 40 7 12 7 12 6 14 6 14 10 19 9 26 8 11 8 11 4 14 4 14 13 16 13 16 4 12 4 12 1 15 1 15 18 25 18 25 5 26 5 26 5 19 5 19 29 30 31 29 30 31 18 27 18 27 15 32 15 32 2 3 2 3 12 32 12 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 43 119.9162 -60.004 178.6743 -58.6806 61.567 0.0064 -179.9429 179.9962 -59.9032 59.888 -0.0002 179.9979 179.9973 -0.0046 0.0026 179.9972 -179.9949 -0.0003 0.0175 -179.9234 -0.0095 179.9905 0.0039 -179.9878 179.9953 0.0036 -0.004 -179.9991 -179.997 0.0079 -179.9916 -0.0312 -0.0009 179.9595 -0.0023 179.9994 179.9909 -0.0073 0.0607 179.9797 -179.9303 -0.0113 -179.9792 0.0842 0.0187 -179.918 -179.9966 0.0033 -0.0027 179.9972 -0.012 179.9251 -179.9746 -0.0375 49.7334 164.8172 -76.6579 -130.3072 -15.2234 103.3015 179.9413 -1.5144 0.0182 178.5625 -0.0115 -179.6833 179.9254 0.2537 89.8897 -90.0595 -90.0539 89.9969 -0.0066 179.6645 -178.5886 1.0825 61.0886 -57.2227 -177.7412 -59.9582 -178.2695 61.212 -179.6717 62.017 -58.5015 -54.8767 66.1197 -175.614 66.1656 -172.838 -54.5717 -175.6382 -54.6418 63.6245 179.9764 -59.1121 59.0804 60.1635 -178.9249 -60.7325 -60.1917 60.7198 178.9123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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= 13877 LenP2D= 43757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.97D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00266 0.00336 0.00415 0.00469 0.00574 0.00646 0.01171 0.01712 0.01862 0.01990 0.02027 0.02054 0.02081 0.02097 0.02105 0.02114 0.02124 0.02141 0.02160 0.02176 0.02214 0.02259 0.02287 0.02407 0.02489 0.03534 0.04105 0.05266 0.05445 0.05477 0.05576 0.05679 0.05703 0.05738 0.05792 0.05798 0.05908 0.07099 0.07170 0.08034 0.11168 0.13553 0.15458 0.15771 0.15960 0.15994 0.15996 0.16000 0.16001 0.16002 0.16005 0.16014 0.16020 0.16026 0.16053 0.16070 0.16148 0.16216 0.16293 0.17956 0.19770 0.21666 0.22078 0.22665 0.23343 0.23574 0.24179 0.24823 0.24882 0.24994 0.25027 0.25059 0.25307 0.26023 0.27225 0.29501 0.30430 0.30992 0.32688 0.33511 0.33895 0.33961 0.34135 0.34161 0.34180 0.34231 0.34243 0.34285 0.34301 0.34362 0.34413 0.34470 0.34798 0.34903 0.35071 0.35146 0.35325 0.35405 0.35697 0.35886 0.36438 0.37501 0.38328 0.40400 0.41735 0.42144 0.43482 0.45018 0.45519 0.45862 0.46252 0.46455 0.46733 0.47929 0.49375 0.51276 0.51772 0.52957 0.53457 0.55944 0.61562 0.88002 RFO step: Lambda=-7.48804234D-09. 1 2 3 0.00116154 0.00000124 0.00000000 0.00000085 0.00000002 0.00000002 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 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.63893 2.82377 2.63036 2.82325 2.38089 2.64441 2.63144 1.92237 2.60512 2.54884 2.79024 2.72507 2.70773 2.72529 2.70733 2.66689 2.66393 2.70722 2.86081 2.67878 2.65456 2.06769 2.84346 2.07196 2.67959 2.06396 2.08664 2.07568 2.07867 2.89588 2.90799 2.09608 2.07010 2.08615 2.08463 2.08807 2.08669 2.08490 2.08908 2.88257 2.08953 2.08895 2.08931 2.08464 2.08523 2.09998 2.01714 1.91296 2.18310 2.18712 2.07006 1.84533 2.39070 2.04705 1.86186 2.38509 2.03557 1.89513 2.21695 2.17108 1.90937 2.24325 2.13055 2.02857 2.13665 2.11704 2.04768 2.14916 2.08606 2.03884 2.12204 2.12230 2.18387 1.98729 2.11124 2.10575 2.04505 2.13238 2.11694 2.10083 2.06538 1.93317 1.95050 1.92338 1.87289 1.85981 1.92136 1.83126 1.92108 1.89108 1.97220 1.90962 1.93444 2.11717 2.09142 2.07458 2.13523 1.95367 2.19427 1.92901 1.93286 1.92050 1.89158 1.89333 1.89562 1.91903 1.95386 1.92137 1.88881 1.88980 1.88944 1.85767 1.89538 1.89181 1.96653 1.96568 1.88443 1.91871 1.93186 1.93484 1.89487 1.89323 1.88929 3.14077 -0.02706 2.76973 -1.38658 0.73125 0.06987 -3.06565 3.11816 -1.04349 0.99960 -0.00153 -3.13513 3.13780 0.00420 -0.00822 3.13870 3.13564 -0.00062 -0.00854 3.09089 -0.00729 3.13723 -0.01480 3.08422 3.11021 -0.07395 0.01426 -3.13226 -3.11460 0.02206 3.12470 -0.06253 -0.03485 3.06110 0.01030 -3.13902 -3.09860 0.03526 -0.02083 -3.13718 3.07514 -0.04121 3.12317 -0.01506 -0.00924 3.13571 3.13569 -0.00898 0.00004 3.13856 0.03025 -3.06638 -3.06626 0.12030 1.34093 -2.85491 -0.71268 -1.84857 0.23877 2.38100 -3.09090 0.04132 0.02390 -3.12707 -0.01084 3.13755 3.12739 -0.00740 0.66770 -2.46757 -2.51411 0.63381 0.00348 3.13834 -3.12892 0.00594 1.06158 -1.03492 -3.13091 -1.03159 -3.12808 1.05911 3.08730 0.99080 -1.10519 -1.07420 1.02590 3.12839 0.96665 3.06675 -1.11396 3.11727 -1.06582 1.03666 -3.13728 -1.04401 1.05278 1.07035 -3.11957 -1.02277 -1.06656 1.02671 3.12350 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 -0.00001 0.00000 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0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00007 0.00000 -0.00001 0.00002 0.00005 0.00005 -0.00003 -0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00002 0.00004 0.00002 0.00000 -0.00004 0.00007 -0.00005 0.00006 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00015 0.00024 -0.00015 -0.00016 -0.00017 0.00007 0.00010 -0.00177 -0.00185 -0.00188 -0.00002 -0.00003 -0.00009 -0.00010 0.00001 0.00006 0.00008 0.00013 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00015 -0.00017 0.00000 -0.00004 0.00011 0.00007 0.00012 0.00001 -0.00003 -0.00014 0.00002 0.00003 0.00004 0.00005 0.00001 -0.00007 -0.00001 -0.00009 0.00003 0.00002 0.00002 0.00000 -0.00012 -0.00007 -0.00007 -0.00002 0.00000 0.00000 0.00011 0.00011 -0.00066 -0.00057 -0.00063 -0.00078 -0.00069 -0.00074 -0.00002 -0.00001 0.00007 0.00008 -0.00004 -0.00004 -0.00002 -0.00003 -0.00061 -0.00058 -0.00061 -0.00058 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00010 -0.00011 -0.00011 0.00001 0.00000 0.00000 -0.00014 -0.00012 -0.00015 -0.00010 -0.00009 -0.00012 -0.00019 -0.00017 -0.00020 -0.00017 -0.00015 -0.00016 -0.00010 -0.00008 -0.00008 -0.00006 -0.00003 -0.00004 2.63888 2.82364 2.63037 2.82321 2.38092 2.64443 2.63145 1.92237 2.60513 2.54886 2.79023 2.72511 2.70771 2.72525 2.70733 2.66690 2.66392 2.70726 2.86083 2.67878 2.65456 2.06769 2.84346 2.07196 2.67961 2.06397 2.08661 2.07567 2.07871 2.89591 2.90804 2.09609 2.07010 2.08615 2.08463 2.08807 2.08669 2.08490 2.08908 2.88258 2.08955 2.08895 2.08931 2.08464 2.08523 2.10004 2.01714 1.91296 2.18311 2.18712 2.07006 1.84531 2.39071 2.04706 1.86188 2.38504 2.03560 1.89513 2.21696 2.17107 1.90937 2.24326 2.13054 2.02857 2.13662 2.11707 2.04769 2.14916 2.08604 2.03884 2.12202 2.12231 2.18387 1.98731 2.11123 2.10576 2.04504 2.13238 2.11694 2.10081 2.06540 1.93317 1.95049 1.92332 1.87297 1.85980 1.92135 1.83128 1.92113 1.89112 1.97216 1.90962 1.93438 2.11717 2.09144 2.07456 2.13520 1.95370 2.19426 1.92899 1.93286 1.92048 1.89160 1.89335 1.89563 1.91904 1.95384 1.92131 1.88883 1.88984 1.88946 1.85767 1.89534 1.89188 1.96648 1.96574 1.88439 1.91872 1.93185 1.93483 1.89489 1.89322 1.88930 3.14092 -0.02682 2.76958 -1.38673 0.73108 0.06994 -3.06555 3.11639 -1.04534 0.99772 -0.00155 -3.13517 3.13771 0.00409 -0.00821 3.13876 3.13572 -0.00049 -0.00854 3.09089 -0.00725 3.13722 -0.01481 3.08419 3.11006 -0.07413 0.01426 -3.13230 -3.11449 0.02213 3.12482 -0.06251 -0.03489 3.06096 0.01032 -3.13898 -3.09857 0.03531 -0.02082 -3.13725 3.07513 -0.04130 3.12320 -0.01504 -0.00923 3.13571 3.13557 -0.00905 -0.00003 3.13854 0.03025 -3.06637 -3.06615 0.12041 1.34027 -2.85549 -0.71331 -1.84935 0.23808 2.38026 -3.09092 0.04130 0.02398 -3.12699 -0.01088 3.13751 3.12737 -0.00743 0.66708 -2.46816 -2.51472 0.63323 0.00347 3.13833 -3.12894 0.00592 1.06153 -1.03497 -3.13097 -1.03169 -3.12819 1.05900 3.08731 0.99081 -1.10519 -1.07434 1.02578 3.12823 0.96654 3.06666 -1.11407 3.11708 -1.06599 1.03646 -3.13745 -1.04416 1.05263 1.07025 -3.11965 -1.02286 -1.06661 1.02668 3.12347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.007494 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341261e-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 R45 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 16 17 17 17 18 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 22 19 8 9 24 13 14 7 9 10 8 11 12 14 13 16 15 18 25 19 26 18 27 29 30 31 20 21 28 32 33 34 35 36 37 38 23 39 40 41 42 43 1.3965 1.4943 1.3919 1.494 1.2599 1.3994 1.3925 1.0173 1.3786 1.3488 1.4765 1.442 1.4329 1.4422 1.4327 1.4113 1.4097 1.4326 1.5139 1.4175 1.4047 1.0942 1.5047 1.0964 1.418 1.0922 1.1042 1.0984 1.1 1.5324 1.5388 1.1092 1.0954 1.1039 1.1031 1.105 1.1042 1.1033 1.1055 1.5254 1.1057 1.1054 1.1056 1.1031 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 11 19 8 8 9 13 7 7 9 6 6 8 4 4 7 4 4 6 6 6 13 1 1 7 8 8 18 5 5 10 5 5 9 11 11 18 10 10 10 29 29 30 1 1 1 20 20 21 12 12 15 2 2 3 17 17 17 33 33 34 17 17 17 36 36 37 2 2 2 23 23 39 22 22 22 41 41 42 1 2 4 4 4 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 22 9 24 24 14 9 10 10 8 11 11 7 12 12 6 14 14 13 16 16 7 15 15 18 25 25 10 19 19 9 26 26 18 27 27 29 30 31 30 31 31 20 21 28 21 28 28 15 32 32 3 13 13 33 34 35 34 35 35 36 37 38 37 38 38 23 39 40 39 40 40 41 42 43 42 43 43 120.32 115.5737 109.6045 125.0825 125.3129 118.6054 105.7297 136.9772 117.2873 106.6766 136.6556 116.6297 108.5829 127.022 124.3935 109.399 128.5288 122.0715 116.2287 122.4212 121.2972 117.3232 123.1375 119.5225 116.8172 121.5837 121.5989 125.1268 113.8635 120.9653 120.6506 117.1728 122.1765 121.2916 120.3688 118.3374 110.7624 111.7554 110.2014 107.3088 106.5591 110.0858 104.9238 110.0698 108.3508 112.9985 109.4134 110.8352 121.3047 119.8297 118.8645 122.3395 111.937 125.7225 110.5243 110.7446 110.0367 108.3796 108.48 108.611 109.9523 111.9481 110.0865 108.2209 108.2775 108.2567 106.4367 108.5972 108.3929 112.6739 112.6251 107.9699 109.9341 110.6874 110.8582 108.5681 108.4742 108.2484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 11 22 22 19 19 19 9 9 24 24 8 8 24 24 14 14 13 13 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 4 4 7 7 4 4 6 6 6 6 16 16 6 6 6 13 13 13 1 1 7 7 8 8 25 25 5 5 10 10 11 11 27 27 1 1 1 21 21 21 28 28 28 1 1 1 20 20 20 28 28 28 2 2 2 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 11 11 17 17 17 19 19 22 22 22 8 8 8 8 9 9 9 9 13 13 14 14 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 7 15 20 21 28 3 13 23 39 40 7 12 7 12 6 14 6 14 10 19 9 26 8 11 8 11 4 14 4 14 13 16 13 16 4 12 4 12 1 15 1 15 18 25 18 25 5 26 5 26 5 19 5 19 29 30 31 29 30 31 18 27 18 27 15 32 15 32 2 3 2 3 12 32 12 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 41 42 43 41 42 43 41 42 179.9529 -1.5504 158.6939 -79.445 41.8976 4.0031 -175.6489 178.6573 -59.7875 57.2726 -0.0875 -179.6298 179.7827 0.2404 -0.4712 179.8345 179.6589 -0.0353 -0.4893 177.095 -0.4175 179.7501 -0.8477 176.713 178.202 -4.2373 0.8169 -179.4654 -178.4536 1.2642 179.0324 -3.5825 -1.9969 175.3883 0.5904 -179.8524 -177.5369 2.0203 -1.1937 -179.747 176.1923 -2.361 178.9446 -0.863 -0.5297 179.6627 179.6619 -0.5143 0.0022 179.826 1.7332 -175.6904 -175.6836 6.8928 76.8297 -163.5744 -40.8336 -105.9155 13.6804 136.4212 -177.0956 2.3672 1.3695 -179.1678 -0.6211 179.7683 179.1865 -0.4241 38.2563 -141.3816 -144.0478 36.3144 0.1992 179.8134 -179.2742 0.3401 60.8241 -59.2963 -179.3879 -59.1055 -179.2259 60.6825 176.8893 56.7689 -63.3227 -61.547 58.7798 179.2433 55.3848 175.7116 -63.8249 178.6062 -61.067 59.3965 -179.7527 -59.8174 60.3201 61.3266 -178.7381 -58.6006 -61.1092 58.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.20419999999984 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2.181434 5.425898 8.699592 2.848199 1.105495 10.746283 11.933976 8.621379 7.506968 9.874555 3.415849 2.531178 5.530358 6.357101 4.811829 5.747071 3.218605 3.849874 2.660422 1.790845 1.789841 0.000000 7.901571 2.123285 2.661176 8.171298 4.774540 6.387817 7.731450 8.683834 6.792395 5.049200 8.450299 10.065894 4.122246 6.092594 9.854178 4.984031 8.941615 10.570470 2.709365 8.515317 9.436039 1.105732 2.202234 8.827594 10.811977 6.751582 10.511399 9.835027 5.539498 4.052458 5.724601 11.657650 7.668927 8.372725 9.408074 8.712124 9.861451 10.305593 0.000000 8.344238 2.120426 2.674209 8.022617 4.398701 6.467302 7.891523 8.701281 6.639565 5.234726 8.757262 10.107855 4.061235 5.737035 10.148394 5.494737 9.491358 10.744173 2.687768 9.078981 10.212552 1.105427 2.201397 8.577935 10.771021 6.247488 10.886913 10.253397 5.866356 4.772068 6.429869 11.838721 8.381904 8.734430 10.024843 9.636405 10.609729 11.118755 1.788524 0.000000 10.176008 3.393860 4.861067 9.535873 5.889439 8.175041 9.610227 10.322237 8.194673 7.011685 10.534787 11.722080 5.791992 7.155799 11.903382 7.290210 11.324833 12.432882 4.575794 11.001233 11.795658 2.167760 1.105615 9.984717 12.313492 7.473616 12.665538 12.184937 7.896813 6.465727 8.027637 13.519650 10.184080 10.827433 11.925658 11.073021 12.115621 12.713781 2.554586 2.552322 0.000000 9.609596 2.663995 4.641787 8.232060 4.597066 7.193284 8.657506 9.173007 6.949264 6.230407 9.747239 10.561409 4.866349 5.762499 11.058314 6.864835 10.899372 11.415570 3.976200 10.773098 11.432956 2.175467 1.103146 8.562432 11.045581 5.915272 11.918867 11.671902 7.512747 6.257611 7.629586 12.489430 10.074298 10.553974 11.780870 10.817832 11.625457 12.428373 3.113402 2.548191 1.793340 0.000000 9.233351 2.670898 4.638324 8.382452 4.962918 7.127518 8.517534 9.162085 7.100858 6.080865 9.478093 10.526904 4.922690 6.121656 10.794665 6.468579 10.429548 11.257966 3.995575 10.307597 10.750384 2.177855 1.103454 8.817758 11.091071 6.450052 11.582571 11.311605 7.265444 5.732729 7.050830 12.323665 9.494237 10.261611 11.265639 10.008547 10.952353 11.711818 2.550447 3.114556 1.792533 1.787984 0.000000 0.4180011 0.1449969 0.1115993 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= 264 264 264 264 264 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 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= 13379 LenP2D= 41669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.46D-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= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.31454902419 -1031.34840768233 -0.033858658136 -1031.58800049149 -0.239592809158 -1030.55166183993 1.036338651561 -1031.64712233681 -1.095460496879 -1031.74252723261 -0.095404895809 -1031.74635781067 -0.003830578052 -1031.74672415954 -0.000366348870 -1031.74683654566 -0.000112386124 -1031.74684510995 -0.000008564293 -1031.74680791225 0.000037197704 -1031.74680777848 0.000000133773 -1031.74680828919 -0.000000510719 -1031.74680841275 -0.000000123552 -1031.74680846374 -0.000000050994 -1031.74680846689 -0.000000003151 -1031.74680846707 -0.000000000174 -1031.74680846708 -0.000000000012 -1031.74680846709 -0.000000000016 -1031.74680847 19 1.028548845101e+03 -6.284184429692e+03 2.284907476963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441641. IVT= 241116 IEndB= 241116 NGot= 2818572288 MDV= 2149081768 LenX= 2149081768 LenY= 2149008427 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. -1.65111092e+00 -5.86065323e-01 1.39441964e+00 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 7 7 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 0.017996169 0.005410725 -0.031533786 -0.016185524 0.003823607 0.018322519 0.015229880 -0.003332755 -0.021909396 -0.009739046 0.033334840 0.010250856 0.006211401 0.020751009 0.005871220 0.011801237 -0.028784922 -0.008926037 0.002552589 -0.034688685 -0.011219820 -0.019050097 0.009637964 0.002502774 -0.000423754 0.016819509 0.004828316 -0.002630988 -0.014177751 -0.004726523 -0.016141955 0.007128958 0.003688292 -0.003945788 0.009494773 0.003459486 -0.007848522 0.013275000 0.008518740 0.013610248 -0.000806639 -0.002193240 -0.004543812 -0.006162625 -0.002419489 0.011417796 -0.000929204 -0.016073604 0.003023737 -0.025557533 0.020155898 -0.009140350 0.011133273 0.003760398 0.004813036 -0.000720445 -0.003276047 0.003284265 0.001194024 -0.009625454 -0.006660400 -0.004003011 0.016342740 0.025855458 -0.012742991 -0.000028689 -0.006217831 0.001924811 0.006951374 -0.001489229 0.005849317 0.001584029 -0.003356205 0.005651766 0.001905258 0.000744133 0.008634873 0.002124896 0.000253930 -0.005980705 -0.001704311 -0.010405067 -0.000090348 0.002300051 -0.009696906 -0.005039397 0.003722029 0.010558713 0.003748838 0.000634508 -0.007934809 -0.007827239 0.005228916 -0.005783783 0.000229465 0.000303363 0.006403249 0.001221941 0.001188295 -0.003206801 -0.002014231 -0.005477167 -0.002149223 -0.003600625 0.004200042 0.008700701 0.000822764 -0.003897539 -0.004340681 0.004989284 0.001665368 -0.000497239 -0.005440262 0.003679214 0.000580022 -0.002744861 -0.008123140 0.003514945 0.003345952 -0.006524141 0.005842901 -0.002844992 -0.001412552 0.002184096 0.004593588 0.003855984 -0.003190497 -0.005527061 0.002026367 0.034688685 0.010151118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.78154205303 -1031.78155742061 -0.000015367580 -1031.78155736988 0.000000050729 -1031.78155747388 -0.000000104008 -1031.78155748404 -0.000000010157 -1031.78155748797 -0.000000003932 -1031.78155748807 -0.000000000096 -1031.78155748808 -0.000000000015 -1031.78155748812 -0.000000000037 -1031.78155749 9 1.026788359675e+03 -6.134365650425e+03 2.211404930574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441641. IVT= 241116 IEndB= 241116 NGot= 2818572288 MDV= 2149081768 LenX= 2149081768 LenY= 2149008427 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. (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 -18.791779 -18.785243 -18.741711 -14.052898 -13.992501 -10.010998 -9.975992 -9.970228 -9.956587 -9.952974 -9.941618 -9.935516 -9.931923 -9.928521 -9.926342 -9.922390 -9.916429 -9.910019 -9.906108 -9.897860 -9.894857 -9.882806 -9.871126 -0.988889 -0.968803 -0.914821 -0.909038 -0.857258 -0.777320 -0.744228 -0.727701 -0.709891 -0.689478 -0.686205 -0.665646 -0.633128 -0.632163 -0.595916 -0.588774 -0.570319 -0.555609 -0.544199 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85932 0.94117 0.92579 1.17544 0.96899 1.28557 0.37806 0.16877 0.46301 1.13244 0.85922 0.95586 0.90101 0.98017 1.22113 1.20527 0.15949 0.41135 0.40784 1.13253 0.85916 0.97349 0.86921 1.29644 1.03781 1.04173 0.44210 0.27490 0.33128 1.15908 0.83115 0.82096 0.74030 0.97156 0.99614 1.16868 0.15298 0.18021 0.46042 1.15977 0.83027 0.89030 0.75129 1.13901 0.95716 0.82087 0.19693 -0.05296 0.26795 1.17430 0.81379 0.74536 0.48107 0.90473 0.89859 0.81246 -0.18812 -0.06790 0.22798 1.17423 0.81379 0.73787 0.51680 0.89050 0.89686 0.85067 -0.09979 -0.02890 0.23597 1.17437 0.81387 0.76260 0.33054 0.90870 0.86063 0.81219 -0.08439 -0.03939 0.20460 1.17432 0.81384 0.76030 0.33282 0.87531 0.90968 0.81358 -0.04902 -0.06131 0.20611 1.17442 0.81376 0.75354 0.46379 0.90182 0.92127 0.73704 -0.09245 -0.09999 0.19184 1.17444 0.81378 0.77141 0.34648 0.93617 0.78926 0.80431 -0.03789 -0.07827 0.18377 1.17427 0.81417 0.74000 0.54407 0.89712 0.93194 0.82167 0.06672 0.17528 0.26399 1.17431 0.81388 0.75280 0.46503 0.90270 0.85602 0.83259 0.09015 0.04030 0.25025 1.17429 0.81415 0.75494 0.51134 0.87729 0.94421 0.80444 0.21887 0.19526 0.23568 1.17427 0.81410 0.74105 0.54020 0.89696 0.92638 0.82676 0.10371 0.11651 0.29544 1.17416 0.81422 0.72273 0.74122 0.96124 0.85246 0.93128 0.18627 0.15759 0.23438 1.17450 0.81407 0.74948 0.53433 0.85774 0.75307 0.91206 0.09209 0.02242 0.06154 1.17442 0.81410 0.75396 0.54752 0.93971 0.90667 0.75436 0.10817 -0.02628 0.23932 1.17461 0.81374 0.79903 0.28661 0.86302 0.81413 0.76665 0.08565 0.11264 0.12283 1.17423 0.81429 0.72515 0.70526 0.90788 0.89364 0.91598 0.18081 0.16717 0.21153 1.17423 0.81433 0.72612 0.68682 0.92674 0.91935 0.87178 0.22706 0.21329 0.13151 1.17444 0.81423 0.75068 0.59554 0.70671 0.91469 0.95424 0.02400 0.13200 0.14858 1.17422 0.81436 0.72638 0.68146 0.89444 0.91599 0.90909 0.16695 0.19906 0.19192 0.49141 0.19530 0.51447 0.24584 0.51658 0.23274 0.51671 0.24869 0.51808 0.27973 0.50622 0.24878 0.50987 0.25038 0.50827 0.26079 0.51602 0.25932 0.50857 0.26229 0.50882 0.25603 0.50821 0.28345 0.50784 0.26355 0.51069 0.24463 0.50801 0.27741 0.51323 0.26545 0.51297 0.25969 0.50786 0.28807 0.50843 0.25613 0.50889 0.26261 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 N N 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 -0.298454 -0.233773 -0.258660 -0.481474 0.039416 0.197731 0.012012 0.256308 0.224375 0.234970 0.296539 -0.429238 -0.178025 -0.530461 -0.435392 -0.775540 0.028691 -0.211946 0.161098 -0.695931 -0.691225 -0.215102 -0.673879 0.313285 0.239692 0.250680 0.234595 0.202191 0.245009 0.239753 0.230938 0.224658 0.229138 0.235145 0.208335 0.228611 0.244678 0.214579 0.221321 0.227336 0.204074 0.235444 0.228497 0.00000 -1.90921640e+00 9.64450015e-03 5.10690580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8527 0.0245 1.2980 5.0234 -116.8955 -112.3135 -140.6926 1.0994 3.4695 0.0347 6.4050 10.9871 -17.3921 1.0994 3.4695 0.0347 -5.2198 112.5384 -66.2194 -88.5121 -7.2763 0.1147 -11.4249 23.9996 -7.8842 -21.9893 -7671.1729 -2856.7693 -439.8514 -475.0929 15.6093 -399.8528 -93.4070 -11.6360 -153.9002 -1939.7648 -1639.0284 -633.2415 -79.1381 -1.4170 -130.9510 0 -1031.7815575 3.9E-9 6.631E-6 4.7619934,8.168606,-12.9305994,0.8173456,2.5794868,0.0258073 C01 [X(C18H20N2O3)] -1.9092164 0.0096445 0.5106906 @ -0.000007249 -0.000030031 0.000003529 0.000001968 -0.000014408 0.000015785 -0.000002701 -0.000000317 0.000001455 0.000001105 -0.000003459 0.000003133 0.000005426 -0.000012926 0.000002874 0.000001929 -0.000005595 -0.000011690 -0.000000819 -0.000005295 0.000010772 -0.000004723 0.000000363 0.000003772 0.000007653 0.000008521 0.000002361 -0.000007270 -0.000000568 -0.000002233 0.000006524 0.000023582 -0.000011019 0.000006556 -0.000000813 -0.000001502 0.000004965 0.000012618 0.000003291 -0.000014523 0.000002563 -0.000003089 -0.000008882 0.000005922 0.000003045 0.000009082 -0.000002632 -0.000006148 0.000016275 0.000024538 -0.000011038 0.000000179 -0.000006067 0.000000614 -0.000000919 0.000003510 -0.000011241 0.000000735 -0.000001888 -0.000006518 -0.000003631 -0.000008056 0.000012702 -0.000000623 0.000013137 -0.000009360 0.000000564 0.000002068 -0.000000692 0.000001001 -0.000000126 -0.000000593 0.000000640 0.000000075 0.000001383 0.000001394 -0.000001281 0.000001792 0.000002993 -0.000001128 0.000000819 -0.000001589 -0.000002016 0.000002600 -0.000006160 0.000002973 0.000003948 -0.000002779 0.000001693 0.000001523 -0.000003842 -0.000001149 0.000003692 0.000001038 0.000000959 0.000001234 -0.000001469 0.000002446 0.000000704 -0.000001765 0.000000514 -0.000000278 -0.000000122 0.000001054 0.000000623 -0.000000151 0.000001126 -0.000002744 0.000001219 0.000003452 -0.000003171 -0.000000042 0.000002278 -0.000003083 0.000000651 -0.000001020 0.000004379 -0.000002387 -0.000007362 -0.000000593 0.000000064 -0.000001966 0.000000468 -0.000000500 -0.000002998 -0.000000625 0.000000185 -0.000002291 -0.000000881 292.20419999999984 AuxInfo=1/0/N:23,20,21,16,22,18,12,15,14,17,10,8,9,11,6,7,13,19,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:43OOO1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4s6;s6;s1s7;s8;s5s10;s5s9;s11;s10;s1;s12s15;s2s3s13;s17;s17;s2;s22;s4;s12;s14;s15;s17;s16;s16;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000115210 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,20,21,16,22,18,12,15,14,17,10,8,9,11,6,7,13,19,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:43OOO1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4s6;s6;s1s7;s8;s5s10;s5s9;s11;s10;s1;s12s15;s2s3s13;s17;s17;s2;s22;s4;s12;s14;s15;s17;s16;s16;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21921.inp" -scrdir="/scratch/" chk=000115210-Freq.chk nprocshared=8 mem=21GB #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 000115210 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000122 0.000030 0.132882 0.023404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.668198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1864.3907859524 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,21,16,22,18,12,15,14,17,10,8,9,11,6,7,13,19,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:43OOO1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4s6;s6;s1s7;s8;s5s10;s5s9;s11;s10;s1;s12s15;s2s3s13;s17;s17;s2;s22;s4;s12;s14;s15;s17;s16;s16;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.969369 0.000000 5.773252 2.324025 0.000000 4.720708 6.268440 6.430530 0.000000 5.814728 2.714571 3.532659 3.721635 0.000000 3.155714 4.786632 4.440944 2.313542 2.863660 0.000000 2.416455 6.230979 5.705726 2.307444 4.294441 1.476530 0.000000 3.713724 6.966753 6.761823 1.399364 4.649274 2.341392 1.442162 0.000000 4.488500 4.894206 5.085503 1.392500 2.396894 1.442046 2.326821 2.281424 0.000000 3.456921 3.656702 3.065170 3.640292 2.495097 1.432870 2.706792 3.767710 2.455032 0.000000 1.396463 7.202742 6.344291 3.632626 5.563746 2.703590 1.432658 2.446325 3.752780 3.566703 0.000000 4.279316 8.372073 8.113267 2.515567 6.039381 3.707147 2.524045 1.411256 3.650319 5.109996 2.884154 0.000000 4.886195 2.401345 2.462768 4.111367 1.378571 2.433080 3.892208 4.661290 2.727492 1.432598 4.932269 6.067195 0.000000 5.648070 4.034186 4.711523 2.524245 1.348789 2.495096 3.681667 3.656463 1.409690 2.848684 5.081357 4.978567 2.345243 0.000000 2.474630 8.558464 7.754427 4.165777 6.755870 3.914156 2.462401 2.778628 4.689936 4.938190 1.417547 2.460459 6.260906 6.088232 0.000000 2.920825 4.201354 2.967585 4.894112 3.863543 2.582810 3.335725 4.675930 3.870789 1.513876 3.611309 5.857431 2.568544 4.358883 5.019057 0.000000 1.494274 8.239452 6.854972 6.093591 7.277961 4.649761 3.801929 4.953534 5.967498 4.864712 2.507950 5.216581 6.280467 7.142178 2.927717 4.060003 0.000000 3.765247 9.062620 8.523830 3.736159 6.950072 4.296877 2.860363 2.398677 4.646975 5.562376 2.471461 1.404733 6.729923 6.042734 1.417979 5.968615 4.345220 0.000000 5.772723 1.391928 1.259914 5.614144 2.417215 3.832772 5.234517 6.126276 4.227781 2.556296 6.098819 7.522302 1.504692 3.671999 7.486053 2.997245 7.021690 8.094404 0.000000 2.400133 8.124719 6.414866 7.048189 7.570119 5.275988 4.773736 6.065707 6.677100 5.105166 3.701347 6.514190 6.410406 7.679633 4.352670 3.982771 1.532432 5.752727 6.850484 0.000000 2.485773 8.813052 7.658209 6.691808 7.978217 5.366493 4.478263 5.520105 6.636727 5.597187 3.215938 5.651744 6.995054 7.820688 3.372716 4.760185 1.538840 4.692345 7.728158 2.561070 0.000000 8.083296 1.494000 2.726849 7.743173 4.145040 6.176434 7.599469 8.410922 6.361280 4.940296 8.473757 9.816235 3.777562 5.481603 9.860998 5.195257 9.244945 10.451327 2.442305 8.928698 9.818367 0.000000 9.301119 2.418371 4.218114 8.457728 4.837947 7.161515 8.601697 9.265992 7.128756 6.058365 9.576749 10.661635 4.805185 6.084419 10.925617 6.464757 10.509016 11.404670 3.711187 10.293862 10.978044 1.525389 0.000000 5.699855 6.834429 7.205908 1.017274 4.195601 3.293388 3.287677 2.151612 2.147453 4.554197 4.546665 2.849038 4.834253 2.871610 4.896133 5.870112 7.037424 4.216466 6.315820 8.032295 7.599964 8.308668 8.897279 0.000000 5.373072 9.012919 8.930584 2.833009 6.543026 4.525941 3.512497 2.192339 4.162047 5.956369 3.978252 1.094176 6.767870 5.352688 3.458982 6.832268 6.286826 2.186596 8.257045 7.595242 6.674964 10.482537 11.234150 2.766238 0.000000 6.639367 4.634736 5.592483 2.865529 2.090960 3.498007 4.522016 4.194904 2.198994 3.944753 5.950489 5.377002 3.327928 1.096433 6.825327 5.453836 8.129261 6.583454 4.507574 8.725791 8.786476 6.018149 6.408888 2.818074 5.540187 0.000000 2.742857 9.362661 8.396929 5.257753 7.718658 4.856542 3.456981 3.870348 5.739101 5.735662 2.183535 3.432378 7.114375 7.125392 1.092203 5.574399 2.591241 2.161900 8.244767 4.055262 2.879751 10.604766 11.720645 5.979778 4.340148 7.894732 0.000000 2.122925 9.022207 7.614399 6.234329 7.825349 5.102206 4.055838 4.994984 6.302863 5.520336 2.677101 5.014682 6.932770 7.553636 2.640852 4.897058 1.109197 3.980869 7.769803 2.169933 2.193754 10.071268 11.348042 7.111981 6.028293 8.479702 2.063554 0.000000 2.704893 4.877122 3.207095 5.260472 4.461330 3.017892 3.541686 4.914000 4.336852 2.167083 3.583001 6.002309 3.205875 4.904881 4.941985 1.104203 3.683113 5.984166 3.544795 3.353128 4.675574 5.755576 7.132544 6.246048 7.008098 5.987773 5.394453 4.413089 0.000000 3.908815 3.647305 2.322094 5.760327 4.054165 3.478892 4.383333 5.677818 4.612348 2.175078 4.682837 6.897654 2.686211 4.828168 6.080527 1.098404 4.889518 7.039228 2.546010 4.584336 5.467871 4.420814 5.724443 6.695706 7.848728 5.891209 6.594734 5.799877 1.774109 0.000000 2.346658 4.994656 3.981654 4.958307 4.554732 2.779412 3.129801 4.510877 4.145442 2.156819 3.121453 5.546819 3.369531 4.852896 4.453364 1.099983 3.388490 5.491072 3.926689 3.535040 3.826364 6.013244 7.189476 5.954046 6.563393 5.930809 4.917505 4.329968 1.766794 1.801757 0.000000 4.641332 10.153144 9.606545 4.663653 8.012554 5.390347 3.955428 3.401791 5.678381 6.655494 3.451194 2.168910 7.823360 7.057659 2.170340 7.015447 4.965969 1.095450 9.189649 6.408630 5.177366 11.544996 12.487447 4.999704 2.523027 7.528976 2.465232 4.440521 6.993796 8.084245 6.490079 0.000000 2.647268 7.453183 5.764521 7.154579 7.217410 5.168026 4.917629 6.304154 6.608042 4.744196 4.040247 6.923897 5.967249 7.484220 4.911618 3.422075 2.180201 6.299066 6.240656 1.103941 2.815228 8.169885 9.517469 8.164952 8.017900 8.563638 4.750626 3.091742 2.938579 3.823090 2.950381 7.044732 0.000000 2.637182 7.933329 6.073417 6.915468 7.309149 5.149777 4.753203 6.019251 6.499767 4.949208 3.833279 6.533597 6.179323 7.442075 4.559270 3.935554 2.182386 5.879651 6.591209 1.103137 3.516497 8.712508 10.133670 7.883782 7.591307 8.471369 4.384571 2.495661 3.066031 4.563674 3.779177 6.574614 1.789851 0.000000 3.380946 9.146111 7.378167 8.061984 8.672281 6.361096 5.775622 7.010176 7.753770 6.203890 4.597096 7.324196 7.499599 8.779138 5.020473 5.039146 2.174762 6.420254 7.881582 1.104960 2.820555 9.884338 11.259512 9.031431 8.387188 9.820871 4.507804 2.528611 4.406520 5.558507 4.552492 6.942242 1.792461 1.793284 0.000000 2.748886 8.238101 7.158660 6.847177 7.690744 5.303772 4.670191 5.819842 6.612823 5.312003 3.630239 6.151809 6.634883 7.676155 4.087975 4.336375 2.178770 5.371351 7.233247 2.779538 1.104230 9.170697 10.290963 7.783675 7.184860 8.673553 3.802720 3.104877 4.419784 4.877868 3.323581 5.963652 2.580224 3.793473 3.127674 0.000000 2.756709 9.050392 8.125527 6.262575 7.974473 5.275372 4.215416 5.033227 6.399037 5.746402 2.989002 4.983104 7.137262 7.653263 2.828122 5.162970 2.203270 3.979687 8.032783 3.523947 1.103280 10.163828 11.237810 7.097354 5.940996 8.543898 2.354023 2.568631 5.213715 5.952272 4.191359 4.379013 3.810642 4.363863 3.847834 1.788412 0.000000 3.445759 9.803630 8.538745 7.729688 9.049978 6.439487 5.517245 6.511406 7.714165 6.638892 4.190747 6.516842 8.033993 8.907373 4.142611 5.713596 2.181433 5.425898 8.699592 2.848199 1.105494 10.746283 11.933975 8.621378 7.506968 9.874554 3.415849 2.531178 5.530358 6.357101 4.811828 5.747070 3.218604 3.849874 2.660422 1.790844 1.789840 0.000000 7.901570 2.123285 2.661176 8.171297 4.774540 6.387817 7.731450 8.683834 6.792395 5.049200 8.450299 10.065894 4.122246 6.092594 9.854178 4.984030 8.941615 10.570469 2.709364 8.515317 9.436039 1.105732 2.202234 8.827593 10.811977 6.751582 10.511398 9.835026 5.539497 4.052457 5.724600 11.657650 7.668927 8.372725 9.408074 8.712124 9.861451 10.305593 0.000000 8.344237 2.120426 2.674209 8.022617 4.398701 6.467302 7.891524 8.701282 6.639565 5.234726 8.757261 10.107855 4.061235 5.737035 10.148394 5.494737 9.491358 10.744173 2.687768 9.078982 10.212552 1.105427 2.201397 8.577934 10.771021 6.247488 10.886913 10.253397 5.866355 4.772068 6.429869 11.838721 8.381904 8.734430 10.024843 9.636405 10.609729 11.118754 1.788524 0.000000 10.176008 3.393860 4.861068 9.535873 5.889439 8.175041 9.610228 10.322237 8.194673 7.011685 10.534787 11.722081 5.791992 7.155798 11.903382 7.290210 11.324833 12.432882 4.575794 11.001234 11.795659 2.167760 1.105615 9.984716 12.313493 7.473616 12.665538 12.184936 7.896813 6.465728 8.027637 13.519651 10.184081 10.827434 11.925658 11.073021 12.115621 12.713781 2.554587 2.552322 0.000000 9.609595 2.663995 4.641787 8.232060 4.597066 7.193284 8.657506 9.173007 6.949264 6.230407 9.747239 10.561409 4.866348 5.762498 11.058314 6.864835 10.899372 11.415570 3.976200 10.773098 11.432956 2.175467 1.103146 8.562432 11.045582 5.915272 11.918867 11.671901 7.512747 6.257611 7.629586 12.489431 10.074298 10.553974 11.780870 10.817832 11.625458 12.428373 3.113402 2.548191 1.793340 0.000000 9.233350 2.670898 4.638324 8.382451 4.962918 7.127517 8.517534 9.162085 7.100857 6.080865 9.478093 10.526904 4.922690 6.121656 10.794664 6.468580 10.429548 11.257966 3.995575 10.307597 10.750384 2.177855 1.103454 8.817757 11.091071 6.450052 11.582570 11.311604 7.265444 5.732729 7.050830 12.323666 9.494238 10.261611 11.265639 10.008547 10.952354 11.711817 2.550447 3.114556 1.792533 1.787984 0.000000 C18H20N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:23,20,21,16,22,18,12,15,14,17,10,8,9,11,6,7,13,19,5,4,3,2,1/E:(2,3)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1/rA:43OOO1NN2C3C3C3C3C3C3C3C3C3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s4s6;s6;s1s7;s8;s5s10;s5s9;s11;s10;s1;s12s15;s2s3s13;s17;s17;s2;s22;s4;s12;s14;s15;s17;s16;s16;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4180011 0.1449969 0.1115993 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= 13379 LenP2D= 41669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.46D-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= 259 259 261 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.36768650690 -1031.36564922478 0.002037282115 -1031.59076247683 -0.225113252046 -1030.81137031964 0.779392157183 -1031.71515152852 -0.903781208876 -1031.77517540488 -0.060023876359 -1031.78122527138 -0.006049866499 -1031.78153607422 -0.000310802843 -1031.78166634980 -0.000130275579 -1031.78167393442 -0.000007584616 -1031.78158169648 0.000092237935 -1031.78158115502 0.000000541463 -1031.78158211469 -0.000000959671 -1031.78158215213 -0.000000037446 -1031.78158222487 -0.000000072737 -1031.78158222766 -0.000000002788 -1031.78158222791 -0.000000000247 -1031.78158222790 0.000000000007 -1031.78158222796 -0.000000000060 -1031.78158223 19 1.026788217996e+03 -6.134365073471e+03 2.211404487295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442089. IVT= 241564 IEndB= 241564 NGot= 2818572288 MDV= 2149081320 LenX= 2149081320 LenY= 2149007979 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213265. 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= 7.57D+02 1.35D+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= 2.38D+02 3.10D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.47D+00 8.97D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.54D-04 1.30D-03. 85 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 8.60D-08 2.19D-05. 13 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.02D-11 3.99D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 2.23D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.621 -10.892 253.520 4.679 -4.416 120.940 597.103 -19.090 516.131 12.687 -23.099 200.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3388.100S 2017-08-29T05:06:32.000+02:00 -18.79178 -18.78525 -18.74172 -14.05290 -13.99251 -10.01100 -9.97599 -9.97023 -9.95659 -9.95298 -9.94162 -9.93552 -9.93193 -9.92852 -9.92635 -9.92239 -9.91643 -9.91002 -9.90612 -9.89786 -9.89486 -9.88281 -9.87113 -0.98889 -0.96880 -0.91482 -0.90904 -0.85726 -0.77732 -0.74423 -0.72770 -0.70989 -0.68948 -0.68621 -0.66565 -0.63313 -0.63217 -0.59592 -0.58877 -0.57032 -0.55561 -0.54420 -0.52358 -0.50487 -0.49575 -0.47162 -0.46784 -0.44486 -0.43786 -0.43095 -0.42111 -0.41562 -0.41108 -0.39979 -0.39422 -0.38501 -0.37919 -0.37291 -0.36409 -0.36052 -0.35566 -0.35168 -0.34801 -0.34192 -0.33997 -0.33593 -0.33132 -0.32626 -0.32389 -0.32194 -0.31589 -0.30886 -0.30048 -0.28213 -0.27824 -0.27303 -0.25438 -0.23724 -0.22620 -0.21542 -0.19914 -0.19157 -0.18506 -0.06895 -0.06238 -0.02341 -0.01107 0.01051 0.04329 0.05350 0.07245 0.07412 0.08441 0.09031 0.10004 0.10118 0.10450 0.11566 0.11859 0.12085 0.12303 0.12686 0.13835 0.14594 0.14830 0.15162 0.15938 0.16721 0.16975 0.17034 0.17462 0.17678 0.17884 0.18420 0.19028 0.19467 0.19975 0.20036 0.20786 0.21021 0.21234 0.22360 0.22832 0.23509 0.23843 0.24259 0.25287 0.25656 0.25967 0.26646 0.27287 0.28014 0.28296 0.28513 0.28787 0.29328 0.29376 0.30189 0.31080 0.31297 0.31560 0.32167 0.32516 0.33417 0.33527 0.33747 0.34560 0.35196 0.35502 0.36381 0.36818 0.37012 0.37970 0.38248 0.38638 0.39209 0.39617 0.40532 0.40901 0.41841 0.42340 0.43107 0.43531 0.44036 0.44886 0.45768 0.46974 0.47467 0.48135 0.48454 0.49302 0.51616 0.52268 0.53480 0.53571 0.54781 0.55531 0.57349 0.58831 0.59527 0.59892 0.60758 0.61409 0.62750 0.63888 0.65207 0.67218 0.68407 0.71401 0.73208 0.74082 0.75054 0.77879 0.80256 0.82157 0.82595 0.83880 0.85390 0.86755 0.87236 0.87743 0.89485 0.91172 0.92347 0.93428 0.94070 0.94799 0.95316 0.95865 0.97893 0.98681 0.99897 1.01680 1.02046 1.03620 1.04417 1.04905 1.06327 1.07675 1.08418 1.09406 1.09790 1.11366 1.11574 1.12301 1.13785 1.14214 1.15786 1.17295 1.17652 1.18578 1.22083 1.23333 1.25558 1.26839 1.27390 1.29821 1.30892 1.33330 1.35664 1.43065 1.45310 1.49079 1.49896 1.69823 1.75324 1.84504 22.28925 22.47191 22.48526 22.50428 22.52598 22.55582 22.58480 22.59575 22.61952 22.62945 22.63195 22.65110 22.65674 22.66797 22.68986 22.73671 22.78146 22.80580 31.51212 31.54902 41.52637 41.57365 41.58395 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 N N 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 -0.298502 -0.233715 -0.258654 -0.481382 0.039498 0.197646 0.012021 0.256268 0.224345 0.235220 0.296736 -0.429179 -0.178271 -0.530588 -0.435482 -0.775677 0.028714 -0.211902 0.161069 -0.695968 -0.691322 -0.215115 -0.673860 0.313285 0.239682 0.250685 0.234550 0.202193 0.245053 0.239753 0.231035 0.224642 0.229156 0.235156 0.208340 0.228626 0.244676 0.214612 0.221320 0.227334 0.204074 0.235435 0.228496 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 N N C C C C C C C C C C C C C C C C C C -0.298502 -0.233715 -0.258654 -0.168097 0.039498 0.197646 0.012021 0.256268 0.224345 0.235220 0.296736 -0.189497 -0.178271 -0.279903 -0.200933 -0.059836 0.230906 0.012740 0.161069 -0.023316 -0.003408 0.233539 -0.005855 0.00000 1.87700350e+00 -3.69866186e-01 4.95762019e-01 3.42621247e+02 -1.08920112e+01 2.53519992e+02 4.67927251e+00 -4.41627763e+00 1.20939637e+02 -1.5051 -0.0010 -0.0009 -0.0006 4.8440 5.7604 13.6768 32.7699 42.3246 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 13.6537 32.7439 42.2922 52.2431 63.2501 81.7801 87.6614 97.1549 111.0321 118.2490 154.5355 181.3214 185.8841 209.3885 224.4354 239.2184 250.4748 255.4485 264.6088 300.8022 318.8890 329.9709 330.6264 357.8916 385.3026 417.1671 430.9510 465.2400 481.1296 514.6913 536.4768 550.7712 557.0347 566.9710 584.2264 611.1480 639.3531 644.3435 692.4433 718.6365 732.4600 743.4360 781.6907 782.4521 793.3621 798.0768 805.4413 822.8531 845.2900 853.3912 886.6577 901.9230 926.7092 941.8744 950.1883 979.3556 1016.0820 1037.5895 1042.9301 1050.6635 1070.8832 1084.7487 1105.5808 1112.6122 1133.3933 1150.6053 1152.6133 1176.1822 1183.0330 1207.4953 1233.2247 1246.4795 1248.7699 1274.6624 1302.2587 1317.1579 1332.6074 1348.7714 1350.0440 1356.5248 1382.2944 1396.7266 1399.1643 1401.2625 1408.1958 1418.9387 1422.9018 1439.1889 1456.3219 1460.2621 1461.4625 1467.9423 1468.5135 1471.8343 1472.5477 1486.5749 1488.7962 1495.1561 1541.9098 1575.1623 1590.5084 1598.1278 1621.5198 2982.3975 2988.7400 2994.5625 2994.7651 3003.6964 3013.9325 3061.7938 3084.7523 3090.9252 3093.8200 3095.3654 3099.2997 3103.3916 3107.3294 3115.2372 3136.1490 3139.9979 3157.9468 3178.6356 3611.8214 3.8290 4.3482 3.2148 3.4894 3.4444 2.6496 2.7836 2.9287 1.5793 3.0706 3.8067 2.5320 1.1550 3.0831 1.7413 1.6429 2.1096 3.3301 3.8803 3.5919 5.3695 2.9469 5.7891 4.2771 3.2552 2.9173 4.4816 3.4006 5.4234 3.9532 1.1292 5.6009 3.8322 4.5520 6.9528 4.7865 6.2129 7.1156 6.2776 2.7613 5.1423 2.5154 4.8787 3.4117 5.3351 1.1462 5.0799 4.3434 1.4572 4.0643 1.4781 2.7065 1.2986 1.2941 1.3149 3.0133 2.3077 1.6193 5.5533 3.3059 3.6876 1.8393 1.8046 2.2289 1.4611 2.0577 3.1512 1.5011 2.1216 2.6364 1.5972 1.1423 2.3948 3.3927 2.0602 1.3981 4.8493 1.5511 2.8153 1.6324 1.2454 1.3323 1.2727 1.5480 4.2165 2.0509 2.1794 4.4121 1.0552 1.1203 1.0401 1.2344 1.0599 1.0991 1.0666 1.0714 1.0914 2.3119 8.1835 7.0519 5.8999 9.7351 7.8448 1.0842 1.0360 1.0363 1.0365 1.0576 1.0410 1.1066 1.0993 1.0985 1.0998 1.1000 1.0917 1.1005 1.1020 1.0919 1.0865 1.1003 1.0950 1.0948 1.0803 0.0004 0.0027 0.0034 0.0056 0.0081 0.0104 0.0126 0.0163 0.0115 0.0253 0.0536 0.0490 0.0235 0.0796 0.0517 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