Gaussian 09 GINC-KIMIK2064 CBGUSER 000095091 EM64L-G09RevD.01 20-Jun-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 352.21639999999974 0 1 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22229.inp" -scrdir="/scratch/" chk=000095091.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095091 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 2 2 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 27 27 27 13 24 27 16 9 9 11 13 29 8 10 18 21 13 16 28 12 14 15 17 19 30 20 31 25 32 33 34 21 22 20 35 36 23 26 37 24 38 26 39 40 41 42 43 44 45 1.2285 1.361 1.4268 1.2307 1.2534 1.2534 1.4158 1.3898 1.0165 1.2482 1.4653 1.4049 1.4228 1.5178 1.518 1.098 1.3855 1.386 1.395 1.4944 1.3948 1.0847 1.3948 1.0868 1.5082 1.095 1.0956 1.095 1.3932 1.393 1.3948 1.0862 1.086 1.3949 1.395 1.087 1.3949 1.0876 1.3949 1.0937 1.0929 1.0925 1.0847 1.0953 1.0949 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 11 11 13 8 7 4 4 5 7 7 7 13 13 16 6 6 12 11 11 15 1 1 6 11 11 19 12 12 20 3 3 10 12 12 12 32 32 33 8 8 21 14 14 20 15 15 19 9 9 18 18 18 26 21 21 24 2 2 23 16 16 16 39 39 40 22 22 24 2 2 2 43 43 44 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 13 29 29 10 18 5 21 21 13 16 28 16 28 28 12 14 14 15 17 17 6 10 10 19 30 30 20 31 31 10 25 25 32 33 34 33 34 34 21 22 22 20 35 35 19 36 36 18 23 23 26 37 37 24 38 38 23 26 26 39 40 41 40 41 41 24 42 42 43 44 45 44 45 45 117.0733 127.4809 115.1066 116.1995 111.548 109.5856 122.2517 118.8712 118.877 105.593 107.9435 111.5659 113.4847 111.48 106.8 120.2058 118.4726 121.3216 119.336 121.8184 118.8456 127.3705 120.7694 111.8587 119.3354 122.8655 117.761 120.003 120.9752 119.0218 122.8727 120.726 116.3989 110.4899 111.7352 110.7102 107.3105 109.5152 106.951 120.9953 118.7512 120.2535 120.0004 120.0332 119.9644 120.0036 120.0047 119.9915 121.1132 119.0094 119.8774 119.8702 120.6453 119.4845 119.9988 121.9088 118.0924 120.0279 119.9782 119.9939 109.6189 109.6562 109.8429 108.5567 108.9123 110.2302 120.0062 116.1412 123.8527 111.5545 107.1663 111.5574 106.9662 112.2799 106.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 24 24 24 13 13 29 29 11 11 29 29 10 8 8 8 7 7 4 4 5 5 7 7 16 16 28 28 7 7 13 13 28 28 6 6 14 14 6 6 12 12 11 11 17 17 11 11 11 15 15 15 11 11 30 30 12 12 31 31 3 3 3 10 10 10 8 8 22 22 8 8 21 21 14 14 35 35 9 9 18 18 18 18 37 37 21 21 38 38 2 2 23 23 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 27 27 27 11 11 11 11 13 13 13 13 8 10 10 10 18 18 21 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 26 26 26 26 23 26 43 44 45 12 14 12 14 1 10 1 10 18 13 16 28 21 22 18 23 18 23 1 6 1 6 1 6 3 25 3 25 3 25 15 17 15 17 19 30 19 30 20 31 20 31 32 33 34 32 33 34 20 35 20 35 19 36 19 36 39 40 41 39 40 41 9 23 9 23 26 37 26 37 15 36 15 36 24 38 24 38 24 42 24 42 2 26 2 26 22 42 22 42 179.9948 0.0005 63.2345 -179.9962 -63.232 150.2482 -29.7485 -16.5837 163.4195 0.4346 -179.9977 167.1431 -13.2892 179.9468 -121.0186 117.296 0.2523 -89.9948 89.996 -179.9393 0.0021 0.0362 179.9776 -61.0153 119.3846 57.0186 -122.5815 177.658 -1.9421 2.5124 -178.0391 -114.152 65.2964 122.6024 -57.9491 -179.9977 0.0046 -0.0011 -179.9988 179.9996 -2.2983 0.0029 177.705 -0.0001 -179.9251 179.9977 0.0727 64.9971 -175.6012 -56.5053 -115.0007 4.4011 123.497 -0.0035 179.4809 -177.8224 1.662 -0.0005 -179.866 179.926 0.0604 -7.0285 -126.112 112.605 173.5104 54.4268 -66.8562 -0.0698 179.9893 179.9395 -0.0014 -179.986 0.0437 0.0049 -179.9654 0.0023 179.8679 -179.4825 0.3831 -179.94 0.0447 0.0021 179.9869 -0.0091 -179.9959 179.9615 -0.0252 179.9994 -0.0064 0.014 -179.9917 -179.9959 -0.0102 0.0099 179.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 15740 LenP2D= 48122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00315 0.00612 0.00677 0.00876 0.01169 0.01299 0.01335 0.01642 0.01673 0.01819 0.01957 0.02008 0.02094 0.02135 0.02155 0.02156 0.02157 0.02158 0.02158 0.02162 0.02163 0.02171 0.02175 0.02188 0.02197 0.02207 0.02217 0.02265 0.02427 0.03310 0.03767 0.05652 0.06790 0.07043 0.07102 0.07311 0.07372 0.08899 0.09024 0.09992 0.10750 0.10842 0.15436 0.15612 0.15927 0.15967 0.15990 0.15997 0.16000 0.16000 0.16001 0.16004 0.16005 0.16010 0.16034 0.16042 0.16060 0.16223 0.16445 0.17911 0.21112 0.21953 0.22448 0.22584 0.22803 0.23239 0.23417 0.24224 0.24542 0.24617 0.24887 0.24985 0.24991 0.25046 0.25241 0.25546 0.25919 0.28162 0.28265 0.30435 0.31240 0.32754 0.33295 0.33981 0.34069 0.34185 0.34210 0.34223 0.34244 0.34276 0.34381 0.34508 0.34590 0.35009 0.35169 0.35182 0.35259 0.35281 0.35409 0.35593 0.35728 0.37985 0.39715 0.40438 0.41868 0.42463 0.42636 0.43010 0.43521 0.44884 0.45144 0.45550 0.46335 0.46474 0.46500 0.46525 0.47003 0.47574 0.49197 0.50820 0.53900 0.57717 0.77318 0.81749 0.84201 0.88581 0.90938 0.94620 RFO step: Lambda=-1.11792567D-07. 1 2 3 0.00144418 0.00000121 0.00000000 0.00000074 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.38881 2.62975 2.77787 2.37458 2.43918 2.45033 2.70731 2.61761 1.94018 2.44888 2.81960 2.69519 2.78477 2.95605 2.92905 2.10582 2.70454 2.68191 2.67274 2.87092 2.66523 2.06191 2.67017 2.07173 2.85810 2.09376 2.08350 2.09129 2.69539 2.67993 2.66829 2.07006 2.06985 2.65044 2.65616 2.06926 2.67540 2.06422 2.68853 2.08012 2.09023 2.09004 2.06635 2.09083 2.07655 2.09059 2.06027 2.23292 2.01819 2.03054 1.94400 2.01278 2.16112 2.06779 2.05426 1.87662 1.89865 1.92465 2.00309 1.89245 1.86831 2.05043 2.12524 2.10750 2.05767 2.12459 2.10081 2.19196 2.13833 1.95283 2.09051 2.08503 2.10760 2.12568 2.06867 2.08881 2.08520 2.14711 2.04908 1.94847 1.92664 1.96884 1.87071 1.87835 1.86615 2.10217 2.11634 2.05358 2.10087 2.08203 2.10028 2.08397 2.09608 2.10311 2.09614 2.05519 2.13110 2.11587 2.05368 2.11336 2.07879 2.10291 2.10133 2.00905 2.17940 2.09474 1.91674 1.94606 1.89454 1.92442 1.92286 1.85825 2.09206 2.08116 2.10992 1.93818 1.83009 1.93929 1.91642 1.92094 1.91703 3.12182 -0.01717 1.07984 -3.13458 -1.06451 -2.88101 0.26505 0.32264 -2.81449 -0.00657 -3.13629 3.07260 -0.05713 -3.04086 -1.88728 2.21684 0.17285 -2.63397 0.67080 -2.75644 0.42616 0.39025 -2.71033 -1.81900 1.31115 0.29580 -2.85724 2.38334 -0.76970 -0.32435 2.87949 -2.42704 0.77680 1.75523 -1.32412 -3.11662 0.04092 0.02055 -3.10509 3.12138 -0.03046 -0.01561 3.11575 -0.01068 3.13916 3.11519 -0.01816 0.99585 3.07475 -1.12194 -2.12940 -0.05050 2.03600 0.00023 -3.13976 -3.13098 0.01221 -0.00419 -3.13878 3.12906 -0.00553 -0.20081 -2.33922 1.90237 2.87616 0.73774 -1.30386 0.22068 -2.96376 -3.07835 0.02040 2.97730 -0.13897 -0.00551 -3.12177 0.00958 -3.13905 -3.13363 0.00093 3.08202 -0.04088 -0.01768 -3.14059 -0.01150 3.13993 3.10390 -0.02786 -3.13919 -0.00006 -0.01627 3.12286 -3.12990 0.00169 0.01441 -3.13718 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00007 0.00007 0.00008 0.00003 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00005 -0.00004 0.00002 -0.00015 -0.00009 0.00044 0.00042 0.00041 0.00055 0.00054 0.00052 -0.00002 0.00001 -0.00005 -0.00002 0.00004 -0.00001 -0.00002 -0.00006 0.00236 0.00245 0.00248 0.00148 0.00158 0.00160 -0.00024 -0.00007 -0.00023 -0.00006 0.00001 -0.00006 -0.00001 -0.00008 -0.00001 0.00004 -0.00004 0.00000 0.00011 0.00007 -0.00006 -0.00010 0.00019 0.00030 0.00026 0.00038 0.00024 0.00024 0.00028 0.00028 -0.00031 -0.00042 -0.00030 -0.00042 0.00005 0.00004 -0.00004 0.00013 0.00002 0.00004 -0.00010 0.00004 -0.00002 -0.00009 0.00029 0.00014 0.00002 -0.00033 -0.00002 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00023 0.00002 0.00001 0.00003 -0.00007 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00006 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00011 -0.00008 -0.00003 0.00000 0.00008 0.00003 -0.00004 0.00001 -0.00016 -0.00016 -0.00019 0.00024 0.00025 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00007 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00039 -0.00004 0.00039 -0.00005 0.00001 0.00011 -0.00002 0.00003 -0.00009 0.00005 -0.00015 0.00010 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 -0.00008 0.00017 -0.00008 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00020 -0.00002 0.00008 -0.00022 0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00005 0.00001 -0.00005 -0.00006 0.00037 0.00037 0.00040 -0.00042 -0.00043 -0.00053 -0.00055 -0.00057 -0.00017 -0.00046 -0.00006 0.00042 -0.00031 -0.00041 -0.00022 0.00070 0.00068 0.00030 0.00012 0.00041 0.00022 0.00122 0.00084 0.00106 0.00067 0.00140 0.00102 -0.00268 -0.00200 -0.00251 -0.00183 -0.00298 -0.00230 -0.00003 0.00010 -0.00001 0.00011 0.00004 0.00007 0.00003 0.00005 -0.00002 0.00001 -0.00014 -0.00011 0.00073 0.00068 0.00065 0.00086 0.00081 0.00078 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00005 0.00260 0.00265 0.00282 0.00188 0.00193 0.00210 -0.00029 -0.00009 -0.00029 -0.00010 0.00003 -0.00004 0.00002 -0.00006 -0.00002 0.00003 -0.00005 0.00000 0.00015 0.00010 -0.00004 -0.00009 0.00020 0.00028 0.00028 0.00036 0.00024 0.00025 0.00030 0.00031 -0.00032 -0.00041 -0.00033 -0.00042 2.38886 2.62978 2.77783 2.37471 2.43921 2.45037 2.70721 2.61765 1.94016 2.44880 2.81989 2.69533 2.78479 2.95572 2.92903 2.10579 2.70459 2.68189 2.67275 2.87092 2.66524 2.06192 2.67019 2.07174 2.85787 2.09379 2.08351 2.09132 2.69532 2.67985 2.66829 2.07006 2.06985 2.65045 2.65621 2.06925 2.67540 2.06422 2.68852 2.08007 2.09030 2.09008 2.06635 2.09084 2.07655 2.09060 2.06025 2.23303 2.01812 2.03051 1.94400 2.01286 2.16116 2.06775 2.05427 1.87646 1.89849 1.92446 2.00333 1.89270 1.86832 2.05041 2.12526 2.10751 2.05766 2.12458 2.10083 2.19189 2.13839 1.95284 2.09050 2.08502 2.10762 2.12569 2.06866 2.08881 2.08482 2.14707 2.04947 1.94842 1.92665 1.96895 1.87068 1.87837 1.86606 2.10222 2.11620 2.05368 2.10088 2.08200 2.10030 2.08396 2.09609 2.10312 2.09612 2.05524 2.13108 2.11579 2.05384 2.11328 2.07876 2.10292 2.10135 2.00905 2.17938 2.09475 1.91675 1.94602 1.89474 1.92440 1.92294 1.85803 2.09208 2.08117 2.10989 1.93821 1.83009 1.93930 1.91641 1.92090 1.91704 3.12177 -0.01723 1.08020 -3.13420 -1.06411 -2.88143 0.26461 0.32210 -2.81504 -0.00714 -3.13646 3.07214 -0.05719 -3.04044 -1.88760 2.21643 0.17263 -2.63327 0.67148 -2.75614 0.42628 0.39066 -2.71011 -1.81777 1.31198 0.29686 -2.85657 2.38474 -0.76869 -0.32703 2.87749 -2.42955 0.77496 1.75225 -1.32642 -3.11665 0.04102 0.02054 -3.10497 3.12142 -0.03039 -0.01558 3.11580 -0.01070 3.13917 3.11504 -0.01827 0.99658 3.07543 -1.12128 -2.12854 -0.04970 2.03678 0.00022 -3.13975 -3.13103 0.01220 -0.00416 -3.13879 3.12906 -0.00558 -0.19821 -2.33657 1.90519 2.87803 0.73967 -1.30175 0.22039 -2.96385 -3.07864 0.02030 2.97732 -0.13901 -0.00549 -3.12183 0.00956 -3.13902 -3.13368 0.00093 3.08218 -0.04078 -0.01772 -3.14068 -0.01130 3.14021 3.10418 -0.02750 -3.13895 0.00019 -0.01597 3.12317 -3.13022 0.00129 0.01408 -3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.006747 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490887e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 14 14 15 15 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 25 26 27 27 27 13 24 27 16 9 9 11 13 29 8 10 18 21 13 16 28 12 14 15 17 19 30 20 31 25 32 33 34 21 22 20 35 36 23 26 37 24 38 26 39 40 41 42 43 44 45 1.2641 1.3916 1.47 1.2566 1.2908 1.2967 1.4326 1.3852 1.0267 1.2959 1.4921 1.4262 1.4736 1.5643 1.55 1.1144 1.4312 1.4192 1.4144 1.5192 1.4104 1.0911 1.413 1.0963 1.5124 1.108 1.1025 1.1067 1.4263 1.4182 1.412 1.0954 1.0953 1.4026 1.4056 1.095 1.4158 1.0923 1.4227 1.1008 1.1061 1.106 1.0935 1.1064 1.0989 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 11 11 13 8 7 4 4 5 7 7 7 13 13 16 6 6 12 11 11 15 1 1 6 11 11 19 12 12 20 3 3 10 12 12 12 32 32 33 8 8 21 14 14 20 15 15 19 9 9 18 18 18 26 21 21 24 2 2 23 16 16 16 39 39 40 22 22 24 2 2 2 43 43 44 2 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 27 13 29 29 10 18 5 21 21 13 16 28 16 28 28 12 14 14 15 17 17 6 10 10 19 30 30 20 31 31 10 25 25 32 33 34 33 34 34 21 22 22 20 35 35 19 36 36 18 23 23 26 37 37 24 38 38 23 26 26 39 40 41 40 41 41 24 42 42 43 44 45 44 45 45 118.0448 127.937 115.6339 116.3416 111.3833 115.3238 123.8232 118.4757 117.7004 107.5224 108.7845 110.2742 114.7685 108.4294 107.0463 117.4811 121.7675 120.7508 117.8957 121.7302 120.3677 125.5902 122.5175 111.8887 119.7773 119.4633 120.7568 121.7925 118.5259 119.6799 119.4734 123.0205 117.4038 111.6392 110.3882 112.8065 107.1835 107.6214 106.9225 120.4456 121.2576 117.6616 120.3708 119.2918 120.3373 119.4024 120.0968 120.4995 120.1 117.7534 122.103 121.2303 117.6669 121.0865 119.1059 120.488 120.3974 115.1101 124.8702 120.0195 109.8209 111.5009 108.5492 110.2611 110.1719 106.4702 119.8663 119.2415 120.8897 111.0495 104.8566 111.113 109.8027 110.062 109.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 24 24 24 13 13 29 29 11 11 29 29 10 8 8 8 7 7 4 4 5 5 7 7 16 16 28 28 7 7 13 13 28 28 6 6 14 14 6 6 12 12 11 11 17 17 11 11 11 15 15 15 11 11 30 30 12 12 31 31 3 3 3 10 10 10 8 8 22 22 8 8 21 21 14 14 35 35 9 9 18 18 18 18 37 37 21 21 38 38 2 2 23 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 27 27 27 11 11 11 11 13 13 13 13 8 10 10 10 18 18 21 21 21 21 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 25 25 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 26 26 26 23 26 43 44 45 12 14 12 14 1 10 1 10 18 13 16 28 21 22 18 23 18 23 1 6 1 6 1 6 3 25 3 25 3 25 15 17 15 17 19 30 19 30 20 31 20 31 32 33 34 32 33 34 20 35 20 35 19 36 19 36 39 40 41 39 40 41 9 23 9 23 26 37 26 37 15 36 15 36 24 38 24 38 24 42 24 42 2 26 2 26 22 42 22 178.8671 -0.9836 61.87 -179.598 -60.9919 -165.0698 15.186 18.4857 -161.2584 -0.3763 -179.6961 176.0467 -3.2731 -174.2287 -108.1334 127.0157 9.9038 -150.9154 38.4337 -157.9324 24.4174 22.3597 -155.2905 -104.2208 75.1232 16.9482 -163.7077 136.5551 -44.1008 -18.5837 164.9826 -139.0592 44.5071 100.5673 -75.8663 -178.5694 2.3447 1.1775 -177.9084 178.8417 -1.7451 -0.8941 178.5191 -0.6119 179.8607 178.487 -1.0404 57.058 176.1701 -64.2822 -122.0057 -2.8936 116.6542 0.0132 -179.8951 -179.3922 0.6995 -0.2403 -179.8388 179.2819 -0.3167 -11.5053 -134.0274 108.9977 164.7916 42.2695 -74.7055 12.6441 -169.8108 -176.3765 1.1686 170.5865 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 352.21639999999974 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0.50751 0.23241 0.51031 0.26136 0.50728 0.23036 0.51763 0.21528 0.51634 0.25845 0.51512 0.22551 0.51601 0.25453 -2.4665 -2.0702 4.7034 5.7001 -102.8374 -163.8906 -156.3494 5.0334 4.6437 -5.2028 38.1884 -22.8648 -15.3236 5.0334 4.6437 -5.2028 -291.3916 -8.7930 -3.9532 58.3564 -12.1409 -31.6556 19.8109 8.4664 32.4268 6.7503 -10125.1225 -3519.9430 -838.7071 467.7159 -61.8963 -60.8236 -44.3939 -29.2900 -1.1057 -2593.8441 -2175.6870 -695.1146 34.3806 -0.1790 6.0312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.21639999999974 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.531365 0.000000 3.969672 7.982699 0.000000 7.769009 4.983282 7.642221 0.000000 5.553878 5.932535 6.122003 2.282681 0.000000 2.356861 8.588744 4.827257 5.811263 3.547628 0.000000 3.340397 6.401800 2.697839 5.318979 3.593205 3.022894 0.000000 4.363444 5.651909 3.591042 4.110204 2.633303 3.352261 1.295892 0.000000 6.558033 4.829145 6.480190 1.290759 1.296660 4.730722 4.062230 2.901573 0.000000 2.484121 7.813436 2.428586 6.133886 4.214890 2.445663 1.492069 2.305554 4.943604 0.000000 3.003389 9.487429 6.169281 6.409403 4.183238 1.432647 4.343846 4.625981 5.454057 3.844636 0.000000 4.389948 9.780791 7.256781 6.069660 4.067229 2.448076 5.265016 5.226545 5.352483 4.843228 1.431181 0.000000 1.264103 8.664115 3.678917 6.588427 4.393581 1.385179 2.465496 3.276197 5.400610 1.564277 2.532051 3.762615 0.000000 2.922439 10.299793 6.654270 7.616774 5.387866 2.491488 5.070690 5.607196 6.614757 4.573100 1.419208 2.477802 3.048708 0.000000 5.356800 10.823860 8.555780 7.047243 5.207082 3.733500 6.570813 6.568766 6.448184 6.171369 2.437781 1.414354 4.954901 2.818833 0.000000 2.935540 8.513833 1.256574 7.451280 5.683362 3.815579 2.473490 3.436741 6.273787 1.549989 5.120694 6.220991 2.623171 5.611904 7.497824 0.000000 5.160234 9.278472 7.283648 5.083856 3.350084 2.891831 5.241402 4.863609 4.558700 4.880619 2.577468 1.519228 4.234209 3.878664 2.545785 6.324052 0.000000 5.500447 4.238064 4.429392 3.642755 2.830912 4.524481 2.300998 1.426233 2.512827 3.627491 5.647186 6.157193 4.513520 6.559418 7.409216 4.576259 5.763641 0.000000 4.265341 11.293571 8.061664 8.403374 6.285180 3.771327 6.424208 6.876359 7.520148 5.969661 2.447743 2.851486 4.452811 1.410378 2.439114 7.011557 4.370304 7.747424 0.000000 5.324395 11.538834 8.921027 8.154927 6.213419 4.261211 7.077726 7.295938 7.451782 6.657892 2.829131 2.470366 5.247723 2.448804 1.412991 7.851680 3.856711 8.126555 1.411998 0.000000 6.538625 3.661428 5.806441 2.377279 2.372634 5.150312 3.565028 2.475929 1.473635 4.761213 6.074575 6.281395 5.471235 7.093502 7.439115 5.869030 5.687020 1.426340 8.132399 8.289682 0.000000 6.037140 3.753495 4.293344 4.797205 4.223079 5.546609 2.827690 2.478776 3.791189 4.244967 6.703325 7.376554 5.247915 7.444165 8.607807 4.794162 7.109475 1.418156 8.670235 9.197856 2.433877 0.000000 7.805978 2.369188 6.804901 2.789766 3.591350 6.509978 4.757522 3.765193 2.462454 6.052124 7.375889 7.543156 6.796088 8.333506 8.621335 7.038597 6.941138 2.475464 9.316408 9.449939 1.402552 2.831020 0.000000 8.175513 1.391603 6.698363 4.197890 4.764944 7.244001 5.019135 4.265578 3.763715 6.424250 8.200377 8.557644 7.288127 9.033347 9.662064 7.162980 8.085209 2.849458 10.085120 10.375834 2.429668 2.447736 1.415759 0.000000 2.991237 10.021586 2.436754 8.657907 6.779467 4.297685 3.859583 4.794027 7.512549 2.616846 5.397455 6.516548 3.085223 5.713849 7.687093 1.512443 6.745817 6.026368 7.032117 7.925127 7.264409 6.305186 8.486096 8.665693 0.000000 7.380864 2.494894 5.556401 5.027565 5.016229 6.825521 4.221773 3.762565 4.281863 5.648488 7.900116 8.479747 6.610864 8.628584 9.650687 6.161179 8.155012 2.460453 9.785055 10.255305 2.809778 1.405581 2.458431 1.422711 7.673048 0.000000 10.205807 1.469988 8.333295 6.421360 7.199491 9.548801 7.106026 6.545297 6.169158 8.539947 10.499432 10.927548 9.451340 11.209809 11.985729 9.031499 10.519796 5.153870 12.245010 12.609865 4.882013 4.303850 3.722051 2.453770 10.540395 2.899125 0.000000 3.260355 7.962896 2.997314 5.760795 3.968349 2.595654 2.149499 2.364193 4.693612 1.114354 3.989346 4.717019 2.188811 4.963710 6.104261 2.157988 4.446745 3.778000 6.297671 6.788732 4.718806 4.601189 6.054565 6.583317 2.976323 5.962730 8.798389 0.000000 3.229313 7.944574 4.887301 4.873352 2.658162 1.026700 2.828780 2.754385 3.837964 2.482364 2.092671 2.584040 2.057893 3.363537 3.980287 3.995234 2.469277 3.913004 4.525525 4.776943 4.382230 5.091440 5.766556 6.611002 4.679872 6.323277 8.989415 2.313622 0.000000 2.223023 10.298977 6.099642 8.090992 5.830127 2.723560 4.810462 5.575776 6.986883 4.291897 2.174399 3.460486 2.752865 1.091115 3.909824 5.103741 4.749420 6.529863 2.180287 3.441255 7.252321 7.238801 8.473518 9.016654 5.148879 8.453139 11.089180 4.886373 3.708241 0.000000 6.388955 11.218679 9.420312 7.124937 5.540644 4.608656 7.367636 7.212660 6.713852 7.004092 3.429797 2.164088 5.896990 3.915129 1.096313 8.373546 2.728255 7.990850 3.432348 2.175434 7.851438 9.257891 8.977493 10.114627 8.581277 10.235752 12.452510 6.815961 4.680044 5.006087 0.000000 4.998047 9.551957 6.839701 5.410512 3.703787 2.863010 5.111291 4.758642 4.856742 4.508363 2.892057 2.185656 4.030034 4.227695 3.296442 5.838307 1.107971 5.831419 4.880952 4.516293 5.897563 7.155101 7.213330 8.309476 6.136445 8.281689 10.759797 3.889869 2.405215 4.974214 3.524398 0.000000 6.205665 9.896845 8.357497 5.395905 4.018418 3.976875 6.301742 5.833773 5.112075 5.967147 3.480610 2.165810 5.322948 4.642155 2.625624 7.399812 1.102543 6.636648 4.855402 4.036791 6.382605 8.015388 7.547612 8.777965 7.778690 8.980563 11.200929 5.475996 3.563128 5.605686 2.342122 1.779044 0.000000 5.295810 8.211300 6.983727 4.005084 2.287998 2.940358 4.714759 4.144008 3.472413 4.649451 2.956258 2.199123 4.239426 4.296497 3.277113 6.167088 1.106662 4.870297 4.923369 4.520442 4.651824 6.249292 5.867971 7.048594 6.827485 7.208269 9.479727 4.239353 2.239266 5.065272 3.470333 1.787366 1.774997 0.000000 4.694543 12.004743 8.599203 9.377180 7.255803 4.655481 7.123468 7.696399 8.461537 6.676099 3.436909 3.946886 5.125783 2.168155 3.436116 7.576825 5.465648 8.532764 1.095427 2.180868 8.983193 9.350293 10.129296 10.814801 7.506409 10.449682 12.883300 7.113613 5.484212 2.504403 4.342998 5.953658 5.930134 6.001718 0.000000 6.337744 12.412687 9.999326 8.975465 7.143209 5.356374 8.153579 8.356491 8.351376 7.750698 3.924429 3.457110 6.327152 3.443234 2.179099 8.926895 4.724380 9.139420 2.182510 1.095319 9.234857 10.209498 10.346285 11.293675 8.954610 11.224570 13.495587 7.877952 5.851540 4.350686 2.505106 5.414595 4.707529 5.404968 2.521197 0.000000 5.579748 4.667406 3.432358 5.748982 4.887828 5.511676 2.553822 2.682544 4.664688 3.863107 6.737295 7.584449 4.945020 7.359701 8.836869 4.099027 7.447548 2.156921 8.652554 9.323442 3.418789 1.095005 3.925530 3.448658 5.595038 2.182678 4.981681 4.382638 5.212650 7.007655 9.577918 7.403578 8.428233 6.700198 9.262430 10.358574 0.000000 8.635957 2.578747 7.832442 2.485340 3.903125 7.146134 5.704089 4.641497 2.668153 6.932508 7.888747 7.875931 7.589275 8.888726 8.863343 8.003474 7.174076 3.462744 9.767187 9.758569 2.171398 3.923315 1.092340 2.182340 9.419106 3.451060 4.046029 6.848217 6.348532 9.134381 9.097333 7.521512 7.638783 6.071487 10.609197 10.593477 5.017817 0.000000 4.006981 10.496117 2.579021 9.452781 7.690016 5.386247 4.624424 5.536938 8.325845 3.531460 6.497942 7.607592 4.163087 6.781294 8.778147 2.151314 7.788486 6.680764 8.084749 9.002840 7.966659 6.792167 9.117569 9.178237 1.100750 8.102714 10.904620 3.831348 5.719883 6.166872 9.664147 7.131108 8.809591 7.849803 8.510723 10.021589 5.985884 10.083685 0.000000 3.221284 10.406674 3.232634 8.519893 6.640414 4.083925 4.219431 4.950091 7.452367 2.789304 5.116748 6.077885 3.122264 5.571004 7.241930 2.176522 6.200583 6.294734 6.830139 7.582506 7.404540 6.780988 8.695481 9.033324 1.106104 8.167261 11.045918 2.769669 4.408824 5.179528 8.063812 5.468712 7.171925 6.400349 7.388940 8.599335 6.202903 9.555280 1.810631 0.000000 2.382530 10.443750 3.070244 9.092270 7.068947 4.201969 4.159768 5.236494 7.899865 2.979297 5.101183 6.341459 2.921051 5.149364 7.388004 2.138925 6.817726 6.439845 6.413117 7.435192 7.679218 6.710194 8.909201 9.085910 1.106003 8.078729 10.948020 3.562766 4.802784 4.447528 8.352343 6.319684 7.853704 6.975991 6.759907 8.423880 5.984427 9.841806 1.809565 1.772114 0.000000 7.944539 2.787117 5.821695 6.100350 6.082600 7.650154 4.896867 4.634705 5.375103 6.295536 8.743971 9.416613 7.291893 9.377099 10.581623 6.590723 9.163530 3.442470 10.552025 11.110901 3.903170 2.161689 3.454368 2.194789 8.082165 1.093463 2.596362 6.698643 7.226906 9.102972 11.211415 9.268435 10.018256 8.243503 11.150600 12.079722 2.505308 4.363295 8.400286 8.683199 8.471421 0.000000 10.230254 2.133860 7.953788 6.774761 7.490321 9.684888 7.050904 6.520285 6.474428 8.421367 10.745366 11.230258 9.476988 11.488448 12.368486 8.757466 10.778813 5.209951 12.604404 13.017625 5.121864 4.230307 4.100063 2.781660 10.248864 2.887401 1.106418 8.646803 9.120109 11.318020 12.866382 10.908692 11.504387 9.765916 13.256904 13.950195 4.770694 4.553127 10.514461 10.773453 10.733839 2.388996 0.000000 11.244891 2.048585 9.422722 6.959327 7.971052 10.503957 8.150866 7.533673 6.874134 9.584783 11.406440 11.760626 10.472068 12.129489 12.774793 10.112563 11.311305 6.126938 13.115351 13.420536 5.695152 5.366287 4.416972 3.321815 11.622811 3.967907 1.098862 9.808190 9.914248 12.049741 13.185877 11.590885 11.929936 10.246235 13.757959 14.272267 6.075706 4.500148 11.991375 12.107660 12.034595 3.690521 1.804284 0.000000 9.881708 2.134552 8.178184 6.841471 7.333421 9.403009 6.959092 6.572570 6.432904 8.426921 10.306792 10.832976 9.237339 10.890421 11.848125 8.880547 10.578267 5.205001 11.905612 12.356793 5.105791 4.232817 4.085902 2.776427 10.375955 2.888724 1.106292 8.819922 8.947101 10.699390 12.379732 10.865532 11.305855 9.569609 12.466948 13.226206 4.789266 4.530171 10.749451 10.958850 10.685397 2.401432 1.813232 1.804568 0.000000 0.2529285 0.1047928 0.0822969 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= 285 285 286 287 287 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 15754 LenP2D= 47828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1289.41646881202 -1289.36982619357 0.046642618442 -1284.54965866721 4.820167526361 -1289.58978790404 -5.040129236823 -1289.94014415670 -0.350356252663 -1289.96181693918 -0.021672782479 -1290.00971299146 -0.047896052277 -1290.03358762029 -0.023874628834 -1290.03738912690 -0.003801506615 -1290.03758513236 -0.000196005460 -1290.03772575522 -0.000140622857 -1290.03774576366 -0.000020008441 -1290.03778297414 -0.000037210476 -1290.03780028975 -0.000017315608 -1290.03780658063 -0.000006290885 -1290.03792807505 -0.000121494423 -1290.03793598080 -0.000007905748 -1290.03792492320 0.000011057602 -1290.03793620499 -0.000011281792 -1290.03793702198 -0.000000816990 -1290.03793703227 -0.000000010288 -1290.03793703298 -0.000000000708 -1290.03793703309 -0.000000000108 -1290.03793703312 -0.000000000030 -1290.03793703 24 1.286208318615e+03 -7.820973975849e+03 2.841180858557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.70390591e-01 -8.14482877e-01 1.85047441e+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 44 45 8 8 8 8 8 7 7 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 0.006008338 -0.001085991 -0.042776318 -0.004489412 0.031711033 -0.010417304 -0.031312542 -0.010929899 -0.011950501 -0.009795221 0.047125035 -0.015927856 0.048242984 -0.019063165 0.020052386 -0.002664210 0.002264491 0.006637881 0.024854380 -0.023229857 -0.033267069 -0.010398908 0.006431113 0.035559549 -0.007533457 0.001790480 -0.003626338 -0.005931265 -0.003571093 0.006607072 -0.018104211 -0.019504939 -0.009619932 0.004231341 0.020692775 0.020294934 0.009410921 0.001796504 0.031826234 0.014744631 -0.008235348 -0.020911863 0.007366822 0.002848795 -0.002966608 0.024729932 -0.007593633 -0.000523915 -0.004728366 0.002202677 0.003458091 -0.009970553 -0.000538447 0.009282947 0.004300908 -0.002007260 -0.007447065 0.011478564 0.008390073 -0.004835287 -0.027149688 -0.004205958 -0.003427294 -0.005228947 -0.002177559 0.001406730 -0.009467974 0.016864614 -0.006175527 0.001590000 -0.009984941 0.003191119 -0.002373026 -0.001469293 0.002835240 0.007346172 -0.022655650 0.009305979 -0.020733676 0.000631174 -0.004996170 0.000964600 0.002474061 0.009151211 -0.003118359 -0.001105799 0.004660099 -0.006635579 -0.002772355 -0.000450994 -0.000425808 0.003872484 0.005079404 -0.002207461 -0.005002049 0.008861022 0.002482278 0.002510593 0.001489490 -0.008992861 0.000167574 0.001656347 0.002378070 -0.001893184 -0.005360458 0.005135224 0.003796967 -0.002053054 0.003561248 -0.003880785 0.001303849 0.003610676 0.003870832 -0.000566205 -0.001324504 -0.004177761 -0.001828179 0.007004034 0.001969355 0.007038014 0.008502567 0.002785850 -0.001728187 -0.005756746 0.000148147 -0.001806270 -0.000115251 -0.006428116 0.006276984 -0.000959865 0.005827228 -0.001995797 0.001474200 -0.008658773 -0.001316389 0.048242984 0.012771088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.09035726635 -1290.09042194474 -0.000064678390 -1290.09042127120 0.000000673539 -1290.09042324323 -0.000001972030 -1290.09062063835 -0.000197395120 -1290.09061088467 0.000009753683 -1290.09061806286 -0.000007178185 -1290.09062660669 -0.000008543834 -1290.09062741335 -0.000000806662 -1290.09062742371 -0.000000010353 -1290.09062742388 -0.000000000176 -1290.09062742406 -0.000000000175 -1290.09062742405 0.000000000007 -1290.09062742 13 1.284193042216e+03 -7.727027109009e+03 2.795430681191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -18.827650 -18.813885 -18.811445 -18.768777 -18.757063 -14.222120 -14.076600 -14.071445 -14.052966 -10.025453 -10.007589 -10.006900 -9.994527 -9.978065 -9.976903 -9.962302 -9.952516 -9.949493 -9.948829 -9.947251 -9.919590 -9.903266 -9.902627 -9.902223 -9.899779 -9.899737 -9.892280 -1.120107 -1.005135 -0.984192 -0.967706 -0.964547 -0.962372 -0.874478 -0.836388 -0.778683 -0.765841 -0.757518 -0.721737 -0.701436 -0.689991 -0.680220 -0.660987 -0.658425 -0.624382 -0.614737 -0.588190 -0.573292 -0.547555 -0.543391 -0.522128 -0.514547 -0.499458 -0.491148 -0.486011 -0.477934 -0.473515 -0.470257 -0.459937 -0.450783 -0.442132 -0.429868 -0.423819 -0.419343 -0.410629 -0.409295 -0.405405 -0.397487 -0.389481 -0.383219 -0.380365 -0.376968 -0.372928 -0.367475 -0.366013 -0.362477 -0.354237 -0.349727 -0.344661 -0.332049 -0.317805 -0.316607 -0.313722 -0.309682 -0.306459 -0.302249 -0.280343 -0.276154 -0.273332 -0.268859 -0.249273 -0.235640 -0.224130 -0.218289 -0.213899 -0.203136 -0.199371 -0.149872 -0.124395 -0.076029 -0.068705 -0.062795 -0.042844 -0.032715 -0.011729 0.013854 0.041497 0.056817 0.068223 0.071827 0.083657 0.089581 0.096061 0.102145 0.110399 0.115664 0.119376 0.124143 0.127843 0.137152 0.137896 0.140611 0.143542 0.145573 0.146870 0.147925 0.156516 0.159473 0.164129 0.167014 0.172711 0.176272 0.181033 0.189117 0.200416 0.202642 0.204189 0.206065 0.214943 0.224122 0.227132 0.235483 0.239054 0.245589 0.249390 0.252871 0.255635 0.260656 0.262267 0.271317 0.272860 0.280121 0.284277 0.291958 0.296943 0.299139 0.305226 0.308887 0.314562 0.319852 0.325287 0.331908 0.339494 0.342960 0.350662 0.354935 0.356665 0.360123 0.363696 0.370699 0.372357 0.375520 0.378936 0.384406 0.385439 0.386891 0.391074 0.398230 0.405048 0.412759 0.413102 0.416518 0.428036 0.428360 0.437794 0.449707 0.458092 0.462636 0.465075 0.473504 0.478180 0.482025 0.496055 0.498189 0.503701 0.517175 0.524313 0.533281 0.543375 0.548435 0.565512 0.572620 0.581973 0.587231 0.602190 0.609532 0.613363 0.618681 0.628901 0.638840 0.647780 0.649683 0.667445 0.669422 0.677931 0.692226 0.705999 0.715608 0.728006 0.739459 0.751773 0.756169 0.761233 0.770275 0.783755 0.792729 0.820543 0.833446 0.841568 0.848953 0.857217 0.881603 0.899669 0.911279 0.915193 0.930157 0.932916 0.941941 0.956301 0.965972 0.966182 0.979666 0.984264 0.992089 1.003328 1.019824 1.025536 1.027478 1.047753 1.060947 1.069770 1.090311 1.097349 1.108175 1.113860 1.120369 1.155451 1.161095 1.180696 1.212626 1.232106 1.236500 1.254700 1.292202 1.300943 1.327692 1.341689 1.350828 1.374433 1.390427 1.424322 1.455032 1.460803 1.526433 1.574860 1.656294 1.725922 1.744546 1.779311 22.225258 22.302062 22.415711 22.482143 22.486092 22.506636 22.544933 22.551856 22.582331 22.615361 22.617923 22.633372 22.651868 22.661380 22.668532 22.695635 22.740350 22.784100 31.326756 31.393345 31.502982 31.532232 41.442810 41.518258 41.521335 41.548821 41.552120 29.116209 29.116381 29.116817 29.116982 29.116855 22.046933 22.045221 22.046595 22.044201 15.957396 15.956748 15.956816 15.953556 15.953401 15.958160 15.953474 15.956195 15.954383 15.952971 15.954094 15.955514 15.954979 15.955530 15.956111 15.954238 15.954281 15.955125 2.492322 2.543626 2.158565 2.490185 2.739376 2.665634 2.095627 1.668071 1.607141 1.713146 1.856718 1.705697 1.522814 1.660074 1.650066 1.799854 1.791051 1.572102 1.699160 1.641420 1.635373 1.870680 1.515647 1.633438 1.867236 1.642856 1.571776 1.588269 1.714835 1.791122 1.526742 1.490492 2.240321 1.199859 1.401816 1.314705 1.430835 1.399231 1.422830 1.463955 1.334237 1.531929 1.319746 1.305791 1.622181 1.583286 1.491493 1.476104 1.338745 1.476399 1.754457 1.182590 1.696084 1.764979 1.263177 2.130339 1.436249 1.705131 1.420650 2.382621 1.446256 1.601352 2.339987 2.474621 1.874133 2.127191 1.377224 2.277261 2.030470 1.578003 2.473945 2.146960 2.065686 1.666525 1.942833 1.944167 1.411151 1.810039 2.081298 2.595213 1.628622 1.390533 1.841246 1.346583 1.867833 1.557767 1.647549 1.884280 1.574287 1.570775 1.488902 1.752276 1.637326 1.553446 1.212926 1.147782 1.210477 1.866341 1.620186 1.524007 1.294495 1.474996 1.396438 1.560329 1.767389 1.552863 1.531432 1.644377 1.710509 2.089303 1.132100 1.624496 2.169088 1.922906 1.600426 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S 1.13251 0.85917 0.97368 0.86280 1.14906 1.19099 1.03863 0.36458 0.36242 0.30402 1.13233 0.85935 0.94692 0.90107 0.99652 1.18807 1.24420 0.18327 0.38195 0.41647 1.13256 0.85912 0.98033 0.86324 1.10221 1.31006 0.94839 0.24687 0.40356 0.34697 1.13277 0.85881 0.99254 0.93144 1.32164 0.96445 0.99655 0.42280 0.25957 0.31464 1.13274 0.85883 0.98685 0.94274 0.91379 1.22511 1.15044 0.19240 0.40893 0.40257 1.15914 0.83108 0.82254 0.76893 1.03845 0.99252 1.08869 0.26207 0.12300 0.36581 1.16013 0.82989 0.91516 0.90357 0.87724 0.83883 1.06964 0.12300 0.10770 0.22018 1.15996 0.83000 0.90739 0.82839 0.92086 0.86139 1.06174 0.15245 0.09303 0.25102 1.15965 0.83050 0.89268 0.65175 0.96676 0.97251 0.97198 0.11140 0.17768 0.24240 1.17432 0.81382 0.73113 0.67183 0.82271 0.89357 0.90868 0.06645 0.12865 0.18890 1.17437 0.81400 0.76073 0.35345 0.81342 0.86387 0.89720 0.03777 -0.00689 -0.02189 1.17438 0.81397 0.75376 0.39479 0.85414 0.86975 0.85842 0.06770 -0.04760 -0.01367 1.17451 0.81410 0.78411 0.27659 0.84086 0.83608 0.80694 0.10155 0.07236 0.08330 1.17435 0.81406 0.75319 0.54341 0.84939 0.91779 0.85728 0.11411 0.17779 0.13528 1.17440 0.81406 0.75379 0.54012 0.84659 0.88607 0.87803 0.13712 0.19758 0.15589 1.17470 0.81383 0.79758 0.33853 0.87783 0.89619 0.65186 0.01834 0.08265 0.15099 1.17416 0.81425 0.71701 0.76383 0.93847 0.92518 0.87850 0.23725 0.25488 0.16182 1.17432 0.81395 0.76662 0.35801 0.87120 0.89702 0.83175 0.06189 -0.05288 0.16741 1.17441 0.81413 0.75396 0.53996 0.85107 0.87190 0.88402 0.13942 0.03965 0.17019 1.17441 0.81416 0.75499 0.52422 0.85894 0.88000 0.86757 0.18770 0.10260 0.07901 1.17436 0.81387 0.76429 0.38327 0.86669 0.87864 0.83444 -0.09330 -0.08043 0.16262 1.17438 0.81400 0.75521 0.57882 0.89442 0.95132 0.76470 0.02001 0.15875 0.16231 1.17431 0.81402 0.75052 0.58732 0.88368 0.94913 0.80433 0.13136 0.18521 0.20065 1.17446 0.81402 0.77852 0.31079 0.79086 0.90782 0.83241 -0.03839 -0.06068 0.12198 1.17418 0.81428 0.72684 0.71928 0.89849 0.91460 0.93390 0.16946 0.19451 0.21894 1.17434 0.81410 0.75024 0.54373 0.92248 0.89138 0.81637 0.09660 0.08660 0.24416 1.17435 0.81431 0.74940 0.69370 0.81648 0.91147 0.90724 0.13590 0.17772 0.15478 0.50246 0.22558 0.48847 0.13427 0.50784 0.19611 0.51665 0.25246 0.50742 0.26807 0.51064 0.25149 0.50437 0.20747 0.51572 0.25603 0.51587 0.25660 0.50519 0.20420 0.50178 0.19171 0.50538 0.24665 0.50478 0.26566 0.49441 0.21237 0.51281 0.22941 0.51093 0.25932 0.51169 0.23191 0.51096 0.25893 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 44 45 O O O O O N N 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 -0.237848 -0.250159 -0.193315 -0.195202 -0.214400 -0.452238 -0.045338 -0.066233 0.022712 -0.400051 0.313975 0.274360 0.209594 -0.336647 -0.383650 0.197493 -0.865351 0.110709 -0.238706 -0.243591 0.295558 -0.273917 -0.480528 0.368211 -0.764480 -0.339997 -0.535358 0.271963 0.377263 0.296052 0.230889 0.224505 0.237872 0.288168 0.228253 0.227532 0.290608 0.306504 0.247965 0.229556 0.293227 0.257782 0.229745 0.256392 0.230120 0.00000 -1.65171930e+00 9.06470084e-02 -8.49296438e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1983 0.2304 -0.2159 4.2101 -112.6758 -170.3622 -156.0496 5.1381 16.2449 -9.2666 33.6867 -23.9997 -9.6870 5.1381 16.2449 -9.2666 -324.8638 44.3996 -86.1985 55.0788 34.8621 -113.6128 8.7244 -6.7839 -21.8430 -4.8445 -9439.9135 -4471.3068 -1085.1266 519.4965 499.7217 150.2497 -146.4539 190.1155 -85.0895 -2611.5130 -1986.8340 -940.4508 -74.5285 175.4459 95.2170 0 -1290.0906274 7.783E-9 3.034E-5 25.0452592,-17.8431756,-7.2020837,3.8200698,12.077655,-6.8895188 C01 [X(C18H18N4O5)] -1.6517193 0.090647 -0.0849296 @ -0.000009417 -0.000000669 -0.000015790 -0.000032282 0.000017723 -0.000015384 -0.000034443 -0.000006749 0.000027607 -0.000013401 -0.000013350 -0.000001365 -0.000008021 0.000009232 -0.000011351 0.000020418 0.000028304 -0.000025452 -0.000039554 0.000115301 -0.000016299 0.000090469 -0.000068683 -0.000023566 0.000046877 0.000016216 0.000025939 0.000069250 -0.000075749 0.000082953 -0.000013127 -0.000020807 0.000007378 0.000000866 0.000017615 0.000019852 -0.000051385 -0.000039511 0.000024850 -0.000015120 -0.000000343 0.000018590 -0.000006174 0.000003150 0.000005468 0.000090214 0.000004351 -0.000029370 0.000015680 -0.000012489 -0.000017315 -0.000152385 0.000047070 -0.000017462 0.000008675 0.000010768 -0.000000513 0.000006236 -0.000002087 -0.000000514 -0.000006657 -0.000051982 -0.000029548 0.000092377 -0.000019730 0.000031388 0.000005784 0.000017495 0.000006861 0.000038473 -0.000042706 -0.000007482 -0.000035269 0.000026784 -0.000031782 -0.000024119 0.000031991 -0.000010737 0.000006414 0.000004280 0.000001709 -0.000025994 0.000012717 -0.000022573 0.000003093 0.000000978 -0.000006705 0.000000776 0.000001023 -0.000001572 0.000000642 0.000000831 0.000003181 0.000000929 -0.000003980 0.000002333 -0.000006308 0.000003758 0.000006162 -0.000007302 0.000003961 0.000013043 -0.000000802 0.000000470 0.000002855 -0.000002299 0.000001558 0.000004062 -0.000015851 0.000005016 -0.000020415 -0.000006231 -0.000004191 0.000005068 0.000010002 0.000004136 -0.000017507 -0.000006971 -0.000003514 0.000024262 0.000011504 -0.000006248 0.000000359 -0.000007260 -0.000006384 0.000015093 -0.000001627 -0.000001358 -0.000003145 0.000002083 -0.000000879 -0.000002216 0.000001238 -0.000003316 -0.000000948 352.21639999999974 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000095091 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H18N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.21639999999974 0 1 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23529.inp" -scrdir="/scratch/" chk=000095091-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095091 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000060 0.048259 0.019218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.174569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2357.3127108717 306 720 306 97 97 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 45 45 45 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 0 0 352.21639999999974 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.531365 0.000000 3.969672 7.982699 0.000000 7.769009 4.983282 7.642221 0.000000 5.553878 5.932535 6.122003 2.282681 0.000000 2.356861 8.588745 4.827257 5.811263 3.547628 0.000000 3.340397 6.401800 2.697839 5.318980 3.593205 3.022894 0.000000 4.363445 5.651909 3.591042 4.110204 2.633303 3.352261 1.295892 0.000000 6.558032 4.829145 6.480190 1.290760 1.296660 4.730722 4.062230 2.901573 0.000000 2.484121 7.813436 2.428586 6.133886 4.214890 2.445663 1.492070 2.305555 4.943604 0.000000 3.003389 9.487430 6.169282 6.409403 4.183238 1.432648 4.343847 4.625982 5.454057 3.844636 0.000000 4.389948 9.780791 7.256781 6.069659 4.067228 2.448076 5.265016 5.226545 5.352482 4.843228 1.431181 0.000000 1.264104 8.664115 3.678917 6.588427 4.393581 1.385179 2.465496 3.276197 5.400610 1.564276 2.532052 3.762615 0.000000 2.922440 10.299794 6.654270 7.616774 5.387866 2.491488 5.070691 5.607197 6.614757 4.573101 1.419209 2.477802 3.048709 0.000000 5.356800 10.823860 8.555780 7.047243 5.207081 3.733499 6.570813 6.568766 6.448184 6.171369 2.437780 1.414354 4.954901 2.818832 0.000000 2.935540 8.513833 1.256573 7.451280 5.683362 3.815579 2.473490 3.436741 6.273787 1.549989 5.120695 6.220991 2.623171 5.611905 7.497824 0.000000 5.160234 9.278472 7.283648 5.083856 3.350083 2.891831 5.241402 4.863610 4.558699 4.880619 2.577467 1.519228 4.234209 3.878664 2.545785 6.324052 0.000000 5.500446 4.238064 4.429393 3.642755 2.830912 4.524481 2.300997 1.426233 2.512827 3.627491 5.647186 6.157193 4.513520 6.559419 7.409216 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3.989347 4.717020 2.188811 4.963711 6.104261 2.157989 4.446745 3.778000 6.297671 6.788733 4.718805 4.601189 6.054564 6.583317 2.976323 5.962729 8.798389 0.000000 3.229313 7.944574 4.887301 4.873352 2.658162 1.026700 2.828780 2.754385 3.837964 2.482363 2.092671 2.584040 2.057892 3.363538 3.980287 3.995234 2.469277 3.913003 4.525524 4.776943 4.382230 5.091440 5.766555 6.611001 4.679872 6.323277 8.989415 2.313622 0.000000 2.223023 10.298977 6.099643 8.090992 5.830127 2.723561 4.810463 5.575777 6.986883 4.291898 2.174400 3.460486 2.752866 1.091116 3.909824 5.103742 4.749420 6.529863 2.180286 3.441255 7.252321 7.238801 8.473518 9.016654 5.148880 8.453139 11.089181 4.886374 3.708242 0.000000 6.388954 11.218679 9.420312 7.124937 5.540643 4.608656 7.367636 7.212661 6.713853 7.004091 3.429796 2.164088 5.896990 3.915128 1.096314 8.373547 2.728256 7.990850 3.432348 2.175433 7.851438 9.257891 8.977493 10.114626 8.581277 10.235753 12.452510 6.815961 4.680044 5.006087 0.000000 4.998047 9.551957 6.839701 5.410512 3.703787 2.863009 5.111292 4.758643 4.856742 4.508363 2.892056 2.185656 4.030034 4.227695 3.296441 5.838308 1.107971 5.831419 4.880952 4.516292 5.897563 7.155101 7.213330 8.309476 6.136446 8.281689 10.759798 3.889869 2.405216 4.974214 3.524397 0.000000 6.205664 9.896844 8.357497 5.395904 4.018417 3.976874 6.301741 5.833772 5.112074 5.967147 3.480609 2.165809 5.322948 4.642154 2.625623 7.399812 1.102542 6.636647 4.855401 4.036790 6.382604 8.015388 7.547611 8.777964 7.778689 8.980562 11.200928 5.475995 3.563128 5.605686 2.342122 1.779043 0.000000 5.295810 8.211301 6.983727 4.005084 2.287998 2.940358 4.714759 4.144008 3.472414 4.649451 2.956257 2.199122 4.239426 4.296496 3.277112 6.167089 1.106662 4.870297 4.923368 4.520442 4.651824 6.249293 5.867971 7.048594 6.827485 7.208269 9.479728 4.239353 2.239266 5.065272 3.470332 1.787366 1.774996 0.000000 4.694543 12.004743 8.599203 9.377180 7.255802 4.655481 7.123468 7.696399 8.461537 6.676098 3.436909 3.946885 5.125783 2.168155 3.436116 7.576824 5.465649 8.532764 1.095427 2.180869 8.983192 9.350293 10.129295 10.814801 7.506409 10.449682 12.883301 7.113613 5.484212 2.504402 4.342997 5.953658 5.930133 6.001718 0.000000 6.337744 12.412688 9.999326 8.975465 7.143209 5.356375 8.153580 8.356492 8.351376 7.750699 3.924429 3.457111 6.327153 3.443234 2.179100 8.926896 4.724381 9.139421 2.182511 1.095320 9.234857 10.209499 10.346285 11.293675 8.954611 11.224570 13.495587 7.877953 5.851541 4.350686 2.505106 5.414595 4.707529 5.404968 2.521197 0.000000 5.579748 4.667406 3.432358 5.748982 4.887829 5.511677 2.553822 2.682544 4.664688 3.863107 6.737296 7.584449 4.945020 7.359702 8.836869 4.099027 7.447549 2.156921 8.652554 9.323443 3.418789 1.095005 3.925530 3.448658 5.595039 2.182678 4.981682 4.382637 5.212650 7.007656 9.577918 7.403578 8.428233 6.700198 9.262430 10.358575 0.000000 8.635957 2.578746 7.832442 2.485341 3.903126 7.146134 5.704089 4.641497 2.668153 6.932509 7.888747 7.875931 7.589275 8.888726 8.863344 8.003474 7.174076 3.462744 9.767187 9.758569 2.171398 3.923314 1.092340 2.182339 9.419107 3.451059 4.046029 6.848216 6.348531 9.134381 9.097333 7.521512 7.638782 6.071487 10.609196 10.593477 5.017817 0.000000 4.006982 10.496117 2.579021 9.452782 7.690016 5.386246 4.624424 5.536939 8.325844 3.531459 6.497942 7.607592 4.163087 6.781295 8.778147 2.151314 7.788487 6.680764 8.084749 9.002840 7.966659 6.792167 9.117569 9.178238 1.100750 8.102715 10.904621 3.831348 5.719883 6.166873 9.664147 7.131109 8.809591 7.849803 8.510723 10.021589 5.985884 10.083685 0.000000 3.221285 10.406673 3.232634 8.519892 6.640414 4.083924 4.219431 4.950091 7.452366 2.789303 5.116748 6.077885 3.122264 5.571004 7.241929 2.176522 6.200583 6.294733 6.830139 7.582506 7.404540 6.780988 8.695480 9.033323 1.106104 8.167261 11.045918 2.769669 4.408823 5.179528 8.063812 5.468712 7.171924 6.400348 7.388940 8.599336 6.202902 9.555280 1.810632 0.000000 2.382531 10.443750 3.070244 9.092271 7.068948 4.201969 4.159768 5.236494 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9.765915 13.256903 13.950195 4.770694 4.553126 10.514461 10.773453 10.733839 2.388996 0.000000 11.244891 2.048585 9.422723 6.959328 7.971053 10.503958 8.150866 7.533673 6.874135 9.584784 11.406441 11.760626 10.472068 12.129490 12.774794 10.112563 11.311305 6.126938 13.115351 13.420537 5.695153 5.366287 4.416973 3.321816 11.622812 3.967907 1.098862 9.808190 9.914248 12.049742 13.185877 11.590886 11.929936 10.246235 13.757959 14.272268 6.075707 4.500148 11.991376 12.107660 12.034596 3.690522 1.804284 0.000000 9.881708 2.134552 8.178185 6.841472 7.333421 9.403010 6.959092 6.572570 6.432905 8.426922 10.306793 10.832976 9.237340 10.890422 11.848126 8.880548 10.578267 5.205002 11.905612 12.356793 5.105792 4.232817 4.085903 2.776428 10.375956 2.888724 1.106293 8.819922 8.947101 10.699390 12.379732 10.865533 11.305854 9.569610 12.466948 13.226207 4.789266 4.530171 10.749451 10.958850 10.685398 2.401433 1.813232 1.804569 0.000000 C18H18N4O5 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 0 0 352.21639999999974 AuxInfo=1/0/N:17,25,27,20,19,15,14,26,22,23,12,16,24,11,18,21,10,13,6,8,7,9,3,1,4,5,2/E:(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,20.2,21.2,23.1,24.1,25.1,26.1/rA:45O1OO1O1O1NN2N2NCC3C3C3C3C3C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s5;s7;s6;s11;s1s6s10;s11;s12;s3s10;s12;s8;s14;s15s19;s9s18;s18;s21;s2s23;s16;s22s24;s2;s10;s6;s14;s15;s17;s17;s17;s19;s20;s22;s23;s25;s25;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2529285 0.1047928 0.0822969 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= 19701 NPrTT= 102096 LenC2= 15754 LenP2D= 47828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1289.47048249293 -1289.42579590082 0.044686592110 -1283.45454027153 5.971255629290 -1289.55004736243 -6.095507090896 -1289.61548773556 -0.065440373136 -1290.00944240097 -0.393954665406 -1290.06018153775 -0.050739136782 -1290.05174526384 0.008436273912 -1290.04874220806 0.003003055780 -1290.08738000986 -0.038637801803 -1290.09051784192 -0.003137832060 -1290.09058848336 -0.000070641434 -1290.09061233203 -0.000023848672 -1290.09061851779 -0.000006185762 -1290.09064208508 -0.000023567291 -1290.09064216513 -0.000000080053 -1290.09063735024 0.000004814893 -1290.09064523980 -0.000007889561 -1290.09064969121 -0.000004451410 -1290.09064982723 -0.000000136017 -1290.09064983264 -0.000000005411 -1290.09064983290 -0.000000000262 -1290.09064983298 -0.000000000072 -1290.09064983306 -0.000000000082 -1290.09064983 24 1.284192919775e+03 -7.727026647308e+03 2.795430366828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.19D+03 1.59D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 8.69D+02 1.01D+01. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.88D+00 1.02D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.45D-03 2.83D-03. 106 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.66D-07 7.40D-05. 19 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.13D-11 5.20D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 5.18D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 668 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.995 -0.862 284.204 2.724 25.982 170.039 720.605 57.784 637.115 31.969 123.441 333.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7994.400S 2017-06-21T01:38:10.000+02:00 -18.82764 -18.81389 -18.81145 -18.76878 -18.75707 -14.22212 -14.07660 -14.07145 -14.05298 -10.02546 -10.00759 -10.00690 -9.99453 -9.97806 -9.97690 -9.96231 -9.95252 -9.94950 -9.94883 -9.94726 -9.91959 -9.90327 -9.90263 -9.90223 -9.89978 -9.89974 -9.89228 -1.12011 -1.00513 -0.98419 -0.96771 -0.96455 -0.96237 -0.87448 -0.83639 -0.77869 -0.76584 -0.75752 -0.72174 -0.70144 -0.68999 -0.68022 -0.66099 -0.65843 -0.62438 -0.61474 -0.58819 -0.57329 -0.54756 -0.54340 -0.52213 -0.51455 -0.49946 -0.49115 -0.48601 -0.47793 -0.47352 -0.47026 -0.45994 -0.45078 -0.44213 -0.42987 -0.42382 -0.41934 -0.41063 -0.40930 -0.40540 -0.39749 -0.38948 -0.38322 -0.38037 -0.37697 -0.37293 -0.36748 -0.36601 -0.36248 -0.35424 -0.34973 -0.34466 -0.33205 -0.31781 -0.31661 -0.31372 -0.30968 -0.30646 -0.30225 -0.28035 -0.27616 -0.27334 -0.26886 -0.24928 -0.23564 -0.22413 -0.21829 -0.21390 -0.20314 -0.19937 -0.14987 -0.12439 -0.07604 -0.06870 -0.06280 -0.04284 -0.03271 -0.01173 0.01385 0.04149 0.05680 0.06822 0.07183 0.08365 0.08958 0.09606 0.10214 0.11040 0.11566 0.11938 0.12414 0.12784 0.13714 0.13789 0.14061 0.14354 0.14557 0.14687 0.14792 0.15651 0.15947 0.16412 0.16701 0.17271 0.17627 0.18104 0.18912 0.20041 0.20261 0.20418 0.20607 0.21494 0.22411 0.22713 0.23545 0.23904 0.24560 0.24938 0.25288 0.25564 0.26066 0.26226 0.27132 0.27286 0.28011 0.28426 0.29193 0.29694 0.29915 0.30520 0.30889 0.31455 0.31984 0.32527 0.33193 0.33948 0.34296 0.35066 0.35492 0.35665 0.36010 0.36368 0.37070 0.37238 0.37551 0.37895 0.38439 0.38545 0.38688 0.39108 0.39824 0.40505 0.41275 0.41313 0.41650 0.42805 0.42835 0.43780 0.44971 0.45809 0.46263 0.46509 0.47350 0.47821 0.48201 0.49603 0.49818 0.50368 0.51718 0.52432 0.53329 0.54336 0.54843 0.56551 0.57262 0.58197 0.58725 0.60218 0.60952 0.61336 0.61868 0.62890 0.63883 0.64777 0.64968 0.66744 0.66942 0.67792 0.69223 0.70601 0.71561 0.72801 0.73948 0.75178 0.75618 0.76123 0.77028 0.78376 0.79274 0.82054 0.83345 0.84157 0.84895 0.85721 0.88162 0.89967 0.91126 0.91520 0.93015 0.93291 0.94193 0.95630 0.96595 0.96619 0.97966 0.98425 0.99210 1.00333 1.01983 1.02553 1.02748 1.04779 1.06096 1.06977 1.09032 1.09735 1.10817 1.11386 1.12036 1.15544 1.16108 1.18070 1.21260 1.23210 1.23650 1.25470 1.29217 1.30095 1.32769 1.34168 1.35082 1.37443 1.39043 1.42432 1.45502 1.46080 1.52640 1.57485 1.65634 1.72592 1.74455 1.77930 22.22526 22.30206 22.41571 22.48214 22.48610 22.50664 22.54493 22.55185 22.58233 22.61536 22.61792 22.63337 22.65186 22.66138 22.66853 22.69563 22.74035 22.78410 31.32675 31.39334 31.50297 31.53223 41.44281 41.51826 41.52134 41.54882 41.55212 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 44 45 O O O O O N N 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 -0.237791 -0.250161 -0.193310 -0.195191 -0.214382 -0.452080 -0.045392 -0.066192 0.022694 -0.400112 0.313807 0.274396 0.209455 -0.336678 -0.383587 0.197459 -0.865318 0.110814 -0.238677 -0.243592 0.295568 -0.273974 -0.480487 0.368273 -0.764424 -0.340190 -0.535342 0.271994 0.377235 0.296080 0.230891 0.224514 0.237869 0.288160 0.228234 0.227533 0.290609 0.306507 0.247958 0.229539 0.293204 0.257837 0.229750 0.256387 0.230111 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 24 25 26 27 O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.237791 -0.250161 -0.193310 -0.195191 -0.214382 -0.074845 -0.045392 -0.066192 0.022694 -0.128118 0.313807 0.274396 0.209455 -0.040597 -0.152697 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