Gaussian 09 GINC-KIMIK2024 CBGUSER 000016106 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.22339999999986 0 1 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1235.inp" -scrdir="/scratch/" chk=000016106.chk nprocshared=4 mem=7GB #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 000016106 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 4 5 8 6 7 11 8 14 6 23 24 7 25 26 27 28 29 30 9 10 15 12 16 31 32 33 13 34 35 14 17 19 18 36 20 37 21 38 20 39 22 40 41 22 42 43 1.4604 1.4603 1.3525 1.4702 1.4703 1.4623 1.3088 1.4054 1.5296 1.097 1.0965 1.5296 1.0943 1.0984 1.0985 1.0967 1.0968 1.0967 1.4967 1.4047 1.4018 1.5049 1.4029 1.0962 1.0956 1.0956 1.5052 1.0971 1.0975 1.4069 1.4035 1.4026 1.3946 1.086 1.3946 1.0873 1.3936 1.0872 1.3921 1.0862 1.3953 1.088 1.0861 1.3908 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 4 4 5 6 6 7 8 1 1 1 6 6 23 1 1 1 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 1 1 3 8 8 10 9 9 12 2 2 2 31 31 32 10 10 10 13 13 34 12 12 14 3 3 13 9 9 18 10 10 20 13 13 21 15 15 20 14 14 22 16 16 18 17 17 22 19 19 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 8 7 11 11 14 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 3 9 9 10 15 15 12 16 16 31 32 33 32 33 33 13 34 35 34 35 35 14 17 17 13 19 19 18 36 36 20 37 37 21 38 38 20 39 39 22 40 40 18 41 41 22 42 42 21 43 43 115.3149 122.0435 122.0545 110.3296 110.5687 110.5664 125.1068 110.0939 109.3049 111.4409 110.4806 108.1936 107.2886 110.0951 114.2813 108.108 109.6015 109.3067 105.2481 110.9085 110.5629 109.9721 109.5257 108.3489 107.4314 110.9102 109.6197 110.5799 108.0939 110.3746 107.1538 118.6845 116.1857 125.1289 121.1413 118.7984 120.028 120.899 119.0909 119.9887 112.2578 110.5317 110.5219 108.3486 108.3472 106.6355 109.9739 110.4905 110.1513 110.4105 110.1793 105.5569 119.9808 120.0894 119.8868 123.6143 117.4925 118.7592 120.1781 121.3189 118.469 120.6267 120.423 118.9492 120.5227 120.4413 119.0351 120.054 119.9477 119.9974 121.0173 120.0315 118.9508 120.0219 119.9709 120.0061 119.8609 120.0445 120.0946 119.9466 119.9806 120.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 8 8 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 1 1 3 3 8 8 15 15 8 8 10 10 9 9 9 16 16 16 9 9 12 12 10 10 34 34 35 35 12 12 17 17 12 12 14 14 3 3 13 13 9 9 36 36 10 10 37 37 13 13 38 38 15 15 39 39 14 14 40 40 17 17 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 6 23 24 6 23 24 7 25 26 7 25 26 3 9 3 9 4 27 28 4 27 28 5 29 30 5 29 30 31 32 33 31 32 33 1 9 13 19 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 10 15 10 15 12 16 12 16 18 36 18 36 13 34 35 13 34 35 20 37 20 37 14 17 14 17 14 17 3 19 3 19 21 38 21 38 22 40 22 40 20 39 20 39 18 41 18 41 22 42 22 42 16 41 16 41 21 43 21 43 19 43 19 43 52.2038 -69.3239 172.2602 -136.4167 102.0556 -16.3604 -52.1994 -176.0435 67.1437 136.4222 12.5781 -104.2347 -30.3453 149.9978 140.4554 -39.2015 58.9448 -62.7538 178.7726 -178.4283 59.8731 -58.6005 -58.9404 -178.2258 63.8498 178.4314 59.146 -58.7785 -61.2032 177.6995 59.8854 61.2854 -59.8119 -177.626 179.295 -1.0815 46.0525 -138.2162 -54.3167 67.9874 -175.1094 66.5078 -171.188 -54.2848 -176.3187 -54.0146 62.8887 54.3089 174.5064 -68.6 -179.1717 -58.9742 57.9194 -64.3011 55.8964 172.79 136.2154 -41.7199 -43.4165 138.6481 3.8338 -177.85 -178.256 0.0602 177.9753 -4.1774 0.0164 177.8636 61.9073 -175.9556 -59.7169 -116.3939 5.7432 121.982 0.0219 -179.5859 178.3538 -1.254 -62.1058 115.5048 175.7096 -6.6798 59.5016 -122.8878 -5.8089 178.5107 176.5757 0.8952 -178.0602 1.578 -0.4473 179.1908 -176.8925 2.8627 -0.9472 178.808 -0.1761 179.4877 -178.0841 1.5797 -0.1814 -179.8149 179.4321 -0.2014 0.0252 179.9644 -179.6179 0.3213 0.258 179.8914 -179.4056 0.2278 0.5372 -179.7735 -179.2206 0.4687 -0.0663 -179.7553 179.9945 0.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 15225 NPrTT= 77553 LenC2= 13530 LenP2D= 43204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.86D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00664 0.00857 0.00896 0.00988 0.01260 0.01360 0.01517 0.01561 0.01734 0.01970 0.02084 0.02096 0.02101 0.02103 0.02107 0.02108 0.02129 0.02170 0.02174 0.02175 0.02178 0.02187 0.02195 0.02225 0.02589 0.02856 0.02937 0.03743 0.04291 0.04698 0.04810 0.05478 0.05729 0.06122 0.06204 0.06263 0.07079 0.07532 0.07646 0.07897 0.08798 0.09011 0.09057 0.09106 0.09183 0.09421 0.09918 0.10213 0.12814 0.14870 0.15545 0.15960 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16010 0.16014 0.16081 0.16810 0.17773 0.19052 0.20368 0.21553 0.22004 0.22052 0.22376 0.22665 0.23043 0.23845 0.24519 0.24794 0.25084 0.28214 0.29592 0.30071 0.30995 0.31383 0.33165 0.33384 0.33894 0.33916 0.33951 0.34006 0.34045 0.34065 0.34067 0.34094 0.34130 0.34171 0.34205 0.34281 0.34935 0.35054 0.35125 0.35176 0.35252 0.35265 0.35274 0.35302 0.35344 0.36288 0.36489 0.37269 0.38932 0.40749 0.41380 0.41643 0.42690 0.43375 0.45087 0.45226 0.45842 0.45997 0.46080 0.46643 0.46853 0.48119 0.53704 0.64462 RFO step: Lambda=-1.64341754D-07. 1 2 3 0.00063079 0.00000128 0.00000000 0.00000071 0.00000066 0.00000066 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 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.79362 2.79710 2.64949 2.80223 2.79774 2.78673 2.50453 2.66032 2.90822 2.09835 2.08030 2.90743 2.07904 2.10128 2.11878 2.09029 2.09037 2.12098 2.83497 2.69474 2.68672 2.87533 2.67525 2.11658 2.08804 2.08773 2.87922 2.08576 2.09687 2.71173 2.67004 2.69206 2.66330 2.07122 2.66754 2.07202 2.67050 2.07387 2.67488 2.07022 2.66080 2.06923 2.07066 2.67667 2.07016 2.07138 1.96598 2.09132 2.14632 1.93397 1.96568 1.96545 2.20490 1.91587 1.92168 1.88594 1.91181 1.94782 1.88031 1.92422 1.92244 1.90705 1.92636 1.89269 1.89041 1.93797 1.94538 1.89548 1.90011 1.90210 1.88151 1.92335 1.89788 1.95012 1.90632 1.90267 1.88268 2.05427 2.04294 2.17902 2.09679 2.09839 2.08507 2.07819 2.07980 2.12381 1.97956 1.91455 1.91319 1.88492 1.88424 1.88481 1.90041 1.92936 1.91627 1.92764 1.90975 1.88034 2.06783 2.12884 2.08651 2.15500 2.05245 2.07180 2.10837 2.07547 2.09907 2.11285 2.07692 2.09341 2.11560 2.07647 2.09111 2.08945 2.09528 2.09843 2.11206 2.05674 2.11437 2.09058 2.09549 2.09707 2.08322 2.09846 2.10144 2.09677 2.09069 2.09570 0.96914 -1.13687 3.09697 -2.57804 1.59914 -0.45021 -0.98229 -3.11238 1.09619 2.57960 0.44952 -1.62510 -0.05896 2.96240 2.63362 -0.62820 1.01006 -1.11171 3.10120 -3.05383 1.10759 -0.96269 -1.01028 -3.09926 1.10783 3.05348 0.96450 -1.11159 -1.09462 3.07943 1.01267 1.10785 -1.00129 -3.06805 3.12712 0.11606 0.71520 -2.52315 -0.97188 1.17617 -3.05908 1.14008 -2.99505 -0.94712 -3.06234 -0.91429 1.13365 0.98571 3.06957 -1.16043 3.11348 -1.08585 0.96734 -1.10150 0.98236 3.03555 2.45892 -0.76525 -0.81244 2.24657 -0.00753 3.07855 -3.06717 0.01890 -3.07635 0.04005 -0.01678 3.09962 1.19374 -2.96891 -0.89674 -1.89089 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-0.00005 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00032 -0.00021 -0.00045 0.00013 -0.00018 -0.00023 -0.00034 -0.00010 -0.00011 0.00018 -0.00023 0.00020 0.00006 -0.00014 0.00021 -0.00004 0.00004 -0.00007 0.00000 -0.00022 0.00004 -0.00012 0.00001 0.00024 0.00006 0.00001 -0.00011 -0.00003 0.00012 -0.00002 0.00004 -0.00015 -0.00032 0.00045 0.00000 0.00015 -0.00009 0.00012 0.00004 -0.00015 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00006 0.00006 0.00014 -0.00015 -0.00002 -0.00005 0.00012 -0.00006 0.00000 -0.00011 0.00014 0.00005 -0.00017 0.00011 0.00001 0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00007 0.00002 0.00004 -0.00003 0.00000 0.00003 0.00009 -0.00003 -0.00006 -0.00005 0.00006 -0.00001 0.00093 0.00135 0.00123 -0.00152 -0.00110 -0.00122 -0.00059 -0.00069 -0.00078 0.00189 0.00179 0.00169 0.00047 0.00037 -0.00221 -0.00231 -0.00004 0.00007 0.00004 -0.00039 -0.00028 -0.00030 0.00024 0.00016 0.00020 0.00056 0.00048 0.00052 -0.00019 -0.00020 -0.00020 -0.00035 -0.00035 -0.00036 -0.00153 -0.00136 0.00072 0.00109 -0.00056 -0.00065 -0.00044 -0.00091 -0.00099 -0.00078 -0.00085 -0.00093 -0.00072 0.00001 -0.00005 0.00006 0.00021 0.00015 0.00026 0.00019 0.00013 0.00023 0.00089 0.00176 0.00073 0.00160 0.00026 0.00053 -0.00062 -0.00034 -0.00054 -0.00056 0.00033 0.00031 -0.00035 -0.00020 -0.00023 -0.00064 -0.00049 -0.00052 0.00013 0.00005 0.00042 0.00034 -0.00028 -0.00036 -0.00032 -0.00039 -0.00028 -0.00035 0.00029 -0.00007 0.00036 0.00000 0.00004 0.00000 -0.00003 -0.00007 -0.00030 -0.00032 0.00005 0.00003 -0.00010 -0.00004 -0.00007 -0.00001 0.00011 -0.00009 0.00019 -0.00001 0.00002 0.00000 0.00006 0.00004 -0.00013 0.00007 -0.00018 0.00002 -0.00007 -0.00005 -0.00004 -0.00002 0.00003 0.00001 0.00005 0.00002 2.79370 2.79733 2.65007 2.80240 2.79787 2.78693 2.50443 2.66069 2.90815 2.09837 2.08024 2.90750 2.07899 2.10124 2.11862 2.09026 2.09037 2.12078 2.83472 2.69476 2.68676 2.87536 2.67529 2.11649 2.08799 2.08769 2.87921 2.08571 2.09680 2.71159 2.67006 2.69201 2.66320 2.07121 2.66750 2.07200 2.67048 2.07384 2.67488 2.07020 2.66080 2.06920 2.07064 2.67662 2.07015 2.07135 1.96566 2.09111 2.14587 1.93410 1.96550 1.96522 2.20456 1.91577 1.92157 1.88612 1.91158 1.94802 1.88038 1.92407 1.92265 1.90701 1.92640 1.89262 1.89041 1.93775 1.94543 1.89537 1.90012 1.90234 1.88157 1.92336 1.89777 1.95009 1.90643 1.90265 1.88272 2.05413 2.04261 2.17948 2.09680 2.09854 2.08498 2.07832 2.07983 2.12366 1.97953 1.91455 1.91320 1.88494 1.88424 1.88481 1.90044 1.92930 1.91633 1.92778 1.90960 1.88032 2.06777 2.12896 2.08645 2.15500 2.05234 2.07194 2.10842 2.07531 2.09918 2.11286 2.07694 2.09338 2.11555 2.07650 2.09112 2.08948 2.09526 2.09842 2.11200 2.05677 2.11441 2.09055 2.09549 2.09710 2.08331 2.09843 2.10138 2.09672 2.09075 2.09569 0.97007 -1.13552 3.09820 -2.57956 1.59803 -0.45143 -0.98288 -3.11306 1.09541 2.58149 0.45131 -1.62341 -0.05849 2.96277 2.63141 -0.63051 1.01001 -1.11165 3.10124 -3.05422 1.10731 -0.96299 -1.01004 -3.09910 1.10803 3.05404 0.96498 -1.11108 -1.09481 3.07924 1.01247 1.10750 -1.00164 -3.06841 3.12559 0.11471 0.71592 -2.52206 -0.97245 1.17552 -3.05952 1.13918 -2.99604 -0.94789 -3.06319 -0.91522 1.13293 0.98571 3.06952 -1.16038 3.11368 -1.08570 0.96759 -1.10131 0.98249 3.03578 2.45980 -0.76350 -0.81171 2.24817 -0.00727 3.07908 -3.06779 0.01856 -3.07688 0.03949 -0.01644 3.09993 1.19338 -2.96911 -0.89697 -1.89153 0.22917 2.30131 -0.00351 -3.14109 3.08136 -0.05623 -1.13456 2.00266 3.02700 -0.11897 0.95997 -2.18600 -0.07731 -3.12149 3.06855 0.02437 3.14141 0.00435 -0.00461 3.14152 -3.08272 0.06202 -0.03279 3.11195 -0.00104 3.13328 -3.11707 0.01725 -0.01401 3.13663 3.12354 -0.00900 -0.00750 -3.13708 3.12952 -0.00005 0.01623 -3.13442 -3.11807 0.01447 0.02107 -3.12838 -3.12377 0.00996 -0.00062 -3.13433 3.12894 -0.00477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000018 0.003105 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.603134e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 4 5 8 6 7 11 8 14 6 23 24 7 25 26 27 28 29 30 9 10 15 12 16 31 32 33 13 34 35 14 17 19 18 36 20 37 21 38 20 39 22 40 41 22 42 43 1.4783 1.4802 1.402 1.4829 1.4805 1.4747 1.3253 1.4078 1.539 1.1104 1.1008 1.5385 1.1002 1.112 1.1212 1.1061 1.1062 1.1224 1.5002 1.426 1.4217 1.5216 1.4157 1.12 1.1049 1.1048 1.5236 1.1037 1.1096 1.435 1.4129 1.4246 1.4094 1.096 1.4116 1.0965 1.4132 1.0974 1.4155 1.0955 1.408 1.095 1.0957 1.4164 1.0955 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A79 A80 A81 A82 4 4 5 6 6 7 8 1 1 1 6 6 23 1 1 1 7 7 25 2 2 2 4 4 27 2 2 2 5 5 29 1 1 3 8 8 10 9 9 12 2 2 2 31 31 32 10 10 10 13 13 34 12 12 14 3 3 13 9 9 18 10 10 20 13 13 21 15 15 20 14 14 22 16 16 18 17 17 22 19 19 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 8 8 7 11 11 14 6 23 24 23 24 24 7 25 26 25 26 26 4 27 28 27 28 28 5 29 30 29 30 30 3 9 9 10 15 15 12 16 16 31 32 33 32 33 33 13 34 35 34 35 35 14 17 17 13 19 19 18 36 36 20 37 37 21 38 38 20 39 39 22 40 40 18 41 41 22 42 42 21 43 43 112.6425 119.8236 122.9748 110.8081 112.6253 112.6119 126.3315 109.7714 110.104 108.0564 109.5386 111.6021 107.7341 110.2494 110.1478 109.2659 110.372 108.4432 108.3127 111.0377 111.4623 108.6033 108.8682 108.9822 107.8028 110.1999 108.7403 111.7335 109.2238 109.0149 107.8695 117.7012 117.0516 124.8488 120.1373 120.229 119.466 119.0718 119.1635 121.6855 113.4203 109.6956 109.6177 107.9982 107.9592 107.9918 108.8852 110.5442 109.7944 110.4458 109.4205 107.7356 118.4778 121.9735 119.5483 123.4722 117.5965 118.7052 120.8006 118.9159 120.2677 121.0576 118.9987 119.9433 121.215 118.9728 119.8117 119.7167 120.0508 120.2312 121.0123 117.8428 121.1446 119.7816 120.0629 120.1533 119.3598 120.2329 120.4036 120.136 119.7878 120.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 14 14 8 8 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 1 1 3 3 8 8 15 15 8 8 10 10 9 9 9 16 16 16 9 9 12 12 10 10 34 34 35 35 12 12 17 17 12 12 14 14 3 3 13 13 9 9 36 36 10 10 37 37 13 13 38 38 15 15 39 39 14 14 40 40 17 17 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 6 23 24 6 23 24 7 25 26 7 25 26 3 9 3 9 4 27 28 4 27 28 5 29 30 5 29 30 31 32 33 31 32 33 1 9 13 19 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 10 15 10 15 12 16 12 16 18 36 18 36 13 34 35 13 34 35 20 37 20 37 14 17 14 17 14 17 3 19 3 19 21 38 21 38 22 40 22 40 20 39 20 39 18 41 18 41 22 42 22 42 16 41 16 41 21 43 21 43 19 43 19 55.5275 -65.1378 177.4433 -147.711 91.6237 -25.7952 -56.2812 -178.326 62.807 147.8003 25.7554 -93.1116 -3.3783 169.7329 150.8953 -35.9934 57.8719 -63.6964 177.6855 -174.9715 63.4601 -55.1579 -57.8848 -177.5746 63.4742 174.9513 55.2615 -63.6897 -62.7171 176.4384 58.0216 63.475 -57.3695 -175.7864 179.1708 6.6498 40.9781 -144.5659 -55.6849 67.3893 -175.2724 65.3218 -171.604 -54.2657 -175.4592 -52.385 64.9533 56.4768 175.8732 -66.488 178.3892 -62.2145 55.4243 -63.1111 56.2852 173.924 140.8856 -43.8458 -46.5495 128.7192 -0.4313 176.3879 -175.7361 1.0831 -176.2616 2.295 -0.9612 177.5954 68.396 -170.1058 -51.3796 -108.3398 13.1584 131.8847 -0.2081 -179.9743 176.5248 -3.2415 -64.9892 114.7641 173.4526 -6.7941 55.0181 -125.2287 -4.4462 -178.8443 175.7944 1.3963 179.9874 0.2492 -0.262 179.9999 -176.61 3.5716 -1.8817 178.2999 -0.0539 179.5259 -178.591 0.9888 -0.809 179.7208 178.9551 -0.5151 -0.4311 -179.7414 179.3049 -0.0055 0.9373 -179.593 -178.6418 0.8279 1.2113 -179.2402 -178.9763 0.5722 -0.0369 -179.5841 179.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846535 0.000000 2.289445 5.019821 0.000000 1.460396 2.471051 2.826768 0.000000 1.460253 2.471186 3.554650 2.467554 0.000000 2.450948 1.470204 4.221809 1.529553 2.880158 0.000000 2.450889 1.470292 4.729421 2.880113 1.529600 2.413554 0.000000 1.352535 4.169661 1.308776 2.461317 2.461321 3.615595 3.615656 0.000000 2.419892 4.895331 2.491407 3.740007 2.920984 4.577907 3.952438 1.496654 0.000000 3.602476 6.156778 3.095070 4.941642 3.942210 5.913059 5.126460 2.527399 1.404729 0.000000 4.217571 1.462336 6.370007 3.771881 3.771979 2.410518 2.410558 5.488489 6.064118 7.361144 0.000000 4.116049 6.861367 2.942800 5.297462 4.601400 6.531140 5.993093 2.952819 2.531657 1.504929 8.195947 0.000000 4.367381 7.213483 2.478670 5.251360 5.255119 6.581323 6.584328 3.066527 3.059138 2.465357 8.554229 1.505195 0.000000 3.620763 6.393366 1.405392 4.203501 4.794881 5.559515 6.009493 2.409075 2.979233 3.046949 7.716929 2.522204 1.406924 0.000000 2.902190 4.675335 3.631098 4.110466 3.102580 4.488265 3.610314 2.495290 1.401825 2.430890 5.582492 3.816098 4.346071 4.197119 0.000000 4.750295 7.037174 4.462543 6.134335 4.850283 6.924903 5.844585 3.803539 2.420305 1.402947 8.105489 2.518668 3.522253 4.297261 2.788369 0.000000 5.746208 8.588131 3.743368 6.560671 6.652479 7.890014 7.964927 4.429898 4.299716 3.516889 9.912107 2.520628 1.403475 2.432488 5.474268 4.225950 0.000000 4.247088 5.794468 4.845667 5.489327 4.202500 5.763217 4.584407 3.782636 2.423969 2.805867 6.544354 4.310393 5.013360 5.170066 1.394624 2.413668 5.944998 0.000000 4.614551 7.199306 2.400488 4.848106 5.933910 6.150711 7.020193 3.542913 4.197716 4.332568 8.456003 3.801051 2.417765 1.402598 5.253765 5.472246 2.781184 6.220013 0.000000 5.009568 6.883056 5.181321 6.362657 4.958845 6.862661 5.617093 4.292337 2.796527 2.430370 7.749720 3.805016 4.680468 5.212019 2.414071 1.394608 5.414047 1.392147 6.314762 0.000000 6.408195 9.189185 4.214822 6.979643 7.503463 8.303080 8.738593 5.127433 5.210938 4.672493 10.481588 3.804681 2.428678 2.812379 6.310407 5.414256 1.393578 6.868057 2.412200 6.476545 0.000000 5.932915 8.571746 3.692750 6.240438 7.195669 7.531687 8.323533 4.769823 5.168771 5.002992 9.822751 4.303579 2.798843 2.435401 6.215516 5.945856 2.409641 6.988305 1.395328 6.871821 1.390789 0.000000 2.096555 2.785916 3.191441 1.097035 2.799892 2.171920 3.347786 3.055686 4.423941 5.467446 4.115910 5.585557 5.566112 4.552173 4.972114 6.727358 6.867158 6.331331 5.185401 7.094659 7.291925 6.560165 0.000000 2.122716 3.401564 2.558957 1.096548 3.410659 2.142267 3.845951 2.600187 3.935458 5.100426 4.547526 5.364457 5.012177 3.780957 4.375865 6.330908 6.206985 5.764353 4.141498 6.609323 6.422304 5.527621 1.766607 0.000000 2.155017 3.412355 3.838298 3.433665 1.094317 3.875684 2.158771 2.642695 2.538741 3.324504 4.562865 4.134354 5.044441 4.870630 2.668924 4.029671 6.398686 3.516059 6.136110 4.111222 7.396915 7.284673 3.805225 4.260569 0.000000 2.082276 2.751464 3.900048 2.765510 1.098404 3.310286 2.158043 3.056194 3.706810 4.521121 4.085472 4.890726 5.582842 5.151584 4.112069 5.496631 6.976322 5.167936 6.291748 5.773702 7.845406 7.550385 2.649987 3.775502 1.742490 0.000000 2.764213 2.121920 4.376666 2.160841 3.295488 1.098451 2.694833 3.693390 4.421379 5.817729 2.671066 6.612476 6.606737 5.593542 4.077974 6.708056 7.858228 5.280835 6.119647 6.484686 8.226270 7.450824 3.071085 2.429613 4.112791 3.991918 0.000000 3.384833 2.113185 4.878700 2.144358 3.869944 1.096653 3.369477 4.491942 5.576199 6.893537 2.651248 7.403386 7.323530 6.190691 5.540207 7.957617 8.590072 6.824528 6.603942 7.928620 8.878369 7.983266 2.447874 2.469036 4.909291 4.117651 1.769453 0.000000 3.382337 2.108974 5.629722 3.865602 2.141219 3.366714 1.096828 4.491149 4.671000 5.693113 2.650341 6.562175 7.327455 6.883047 4.283961 6.271776 8.709277 5.039289 7.971402 5.987718 9.578436 9.251475 4.152509 4.882842 2.459185 2.436748 3.699823 4.201799 0.000000 2.780639 2.120876 4.905039 3.309397 2.170368 2.703287 1.096700 3.711802 3.759174 4.997419 2.661941 6.075614 6.627904 6.076963 3.055093 5.550121 7.954661 3.910718 7.044716 5.099450 8.701686 8.300009 4.033380 4.078846 2.487099 3.069192 2.519276 3.705139 1.765031 0.000000 4.461832 2.134082 6.541071 4.129999 4.130485 2.703716 2.704378 5.600412 5.999166 7.335080 1.096158 8.316144 8.638713 7.811289 5.302042 7.963802 9.954121 6.157099 8.508725 7.451853 10.493594 9.836998 4.707447 4.759377 4.792747 4.681995 2.496672 3.042611 3.046859 2.488177 0.000000 4.833967 2.112490 7.078388 4.578358 4.077328 3.369576 2.666739 6.116855 6.573391 7.785948 1.095608 8.639918 9.155545 8.429792 6.057913 8.439104 10.536476 6.889314 9.273404 8.042340 11.206523 10.633530 4.801858 5.460212 4.733115 4.257025 3.687349 3.649758 2.433549 3.016587 1.777087 0.000000 4.834114 2.112326 6.840878 4.077440 4.578302 2.667143 3.369483 6.117053 6.862870 8.182201 1.095552 8.919509 9.154194 8.202124 6.471609 9.014955 10.495615 7.506815 8.812645 8.718116 10.963062 10.194943 4.281372 4.731537 5.472357 4.765232 3.031650 2.435183 3.646707 3.680735 1.777026 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0.25080 0.52126 0.24999 2.5315 2.4614 0.6256 3.5859 -117.7200 -123.5460 -129.5965 -3.1450 5.7342 -5.8989 5.9008 0.0748 -5.9757 -3.1450 5.7342 -5.8989 -30.9180 23.9721 -9.7082 -15.9313 12.5851 17.9527 -7.0214 3.6044 23.5601 10.1080 -6333.3741 -2368.3685 -579.9672 39.3817 28.1633 -34.8672 21.6370 -19.8663 18.7896 -1499.1544 -1255.7563 -510.8690 -114.0962 -6.0268 27.9204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879564 0.000000 2.334494 5.031534 0.000000 1.478321 2.491141 2.756473 0.000000 1.480163 2.476298 3.665871 2.461932 0.000000 2.468403 1.482875 4.160918 1.538963 2.884854 0.000000 2.476769 1.480501 4.808194 2.902449 1.538546 2.439382 0.000000 1.402049 4.278938 1.325338 2.492547 2.532909 3.718161 3.747685 0.000000 2.475788 5.132160 2.505869 3.840843 2.999019 4.835777 4.204868 1.500202 0.000000 3.689684 6.396483 3.114556 4.983459 4.102889 6.132029 5.447302 2.536184 1.425997 0.000000 4.283431 1.474676 6.407595 3.819045 3.808417 2.460913 2.458744 5.663998 6.429310 7.739061 0.000000 4.150199 6.931809 2.944145 5.168858 4.734916 6.543268 6.210605 2.918739 2.541098 1.521558 8.365692 0.000000 4.443880 7.298592 2.503875 5.184303 5.415984 6.605877 6.787668 3.090285 3.104779 2.477350 8.714559 1.523615 0.000000 3.680362 6.433828 1.407781 4.146836 4.924888 5.536154 6.135600 2.439090 3.021292 3.069186 7.801494 2.542753 1.434988 0.000000 2.999817 5.112608 3.633735 4.379137 3.204400 4.972745 3.985692 2.533700 1.421748 2.459558 6.198116 3.845838 4.371884 4.207671 0.000000 4.868977 7.401304 4.468175 6.246686 5.061261 7.261007 6.278612 3.826813 2.450533 1.415680 8.654539 2.565566 3.497219 4.281115 2.815328 0.000000 5.834295 8.684865 3.771818 6.504716 6.825189 7.925811 8.187685 4.471642 4.371968 3.549090 10.090631 2.568589 1.412926 2.460758 5.520354 4.204806 0.000000 4.377473 6.334248 4.845846 5.781021 4.375579 6.320130 5.076072 3.831412 2.461646 2.845112 7.319775 4.364872 5.018208 5.157554 1.409356 2.445632 5.958670 0.000000 4.694245 7.236057 2.422670 4.839931 6.070249 6.124368 7.127285 3.615191 4.280343 4.383495 8.516110 3.846953 2.460150 1.424579 5.293433 5.467211 2.816246 6.218156 0.000000 5.151880 7.380901 5.186553 6.586910 5.178730 7.348614 6.127819 4.337697 2.839050 2.461442 8.477616 3.863461 4.663849 5.191428 2.442886 1.411603 5.396467 1.415484 6.298344 0.000000 6.514963 9.286027 4.257696 6.963348 7.684232 8.340113 8.943933 5.202429 5.311449 4.726363 10.642260 3.869130 2.462316 2.853259 6.372545 5.398786 1.413170 6.880958 2.447741 6.454410 0.000000 6.026845 8.632208 3.724370 6.237629 7.351606 7.532165 8.468097 4.848871 5.266758 5.059692 9.919483 4.363382 2.840022 2.465547 6.268323 5.934486 2.442567 6.989340 1.408037 6.847257 1.416433 0.000000 2.132343 2.787068 3.153370 1.110399 2.767624 2.178170 3.344436 3.029586 4.397739 5.350099 4.119959 5.289707 5.395872 4.473884 5.123394 6.669422 6.700977 6.491704 5.206006 7.161439 7.210075 6.553494 0.000000 2.099078 3.452660 2.339973 1.100845 3.395200 2.197204 3.884125 2.572329 4.008220 5.079745 4.647326 5.138912 4.830868 3.597593 4.636076 6.379979 6.040203 6.036046 4.019525 6.789985 6.298837 5.420823 1.785922 0.000000 2.126755 3.431825 3.956741 3.412018 1.100179 3.879856 2.180827 2.671681 2.538929 3.516789 4.627402 4.389978 5.273131 5.026975 2.553896 4.252317 6.642335 3.513037 6.278489 4.255291 7.623329 7.459463 3.765387 4.213708 0.000000 2.124485 2.735860 4.016362 2.737209 1.111952 3.288047 2.164724 3.071183 3.660049 4.517146 4.074760 4.865543 5.647981 5.249494 4.120251 5.535909 7.047423 5.224320 6.428597 5.840276 7.959228 7.684134 2.575911 3.732871 1.793206 0.000000 2.773781 2.161642 4.303418 2.177510 3.330243 1.121212 2.752462 3.843696 4.802007 6.180366 2.779578 6.760804 6.716690 5.592049 4.701923 7.208225 7.987168 5.998701 6.070807 7.140781 8.319640 7.455017 3.095736 2.483779 4.139923 4.008853 0.000000 3.418217 2.113996 4.798455 2.167803 3.872698 1.106135 3.389855 4.586595 5.821907 7.070433 2.663834 7.335915 7.284656 6.129629 6.041977 8.258969 8.555183 7.403380 6.551261 8.410486 8.856887 7.945255 2.462538 2.558090 4.915430 4.079585 1.799728 0.000000 3.427148 2.113721 5.746529 3.892190 2.170595 3.391522 1.106176 4.625674 4.901264 6.022307 2.664428 6.815476 7.564825 7.043856 4.606479 6.723697 8.967880 5.505379 8.113287 6.503798 9.818669 9.430385 4.144710 4.923963 2.524876 2.462426 3.762141 4.211393 0.000000 2.778182 2.163840 4.964259 3.341701 2.179929 2.754617 1.122372 3.869230 4.117267 5.450668 2.783680 6.413341 6.901195 6.216401 3.559734 6.144388 8.257533 4.568358 7.135126 5.783084 8.955975 8.450192 4.052193 4.129548 2.485747 3.091010 2.592289 3.763624 1.801466 0.000000 4.592277 2.177659 6.655659 4.243142 4.240168 2.800335 2.804493 5.889037 6.536605 7.912163 1.120048 8.680099 8.957121 8.003417 6.099707 8.736483 10.303036 7.149019 8.646497 8.410503 10.797501 10.033608 4.779565 4.931031 4.928167 4.746473 2.652919 3.091646 3.101827 2.664006 0.000000 4.878903 2.119877 7.119111 4.605764 4.086869 3.412110 2.693565 6.259976 6.884186 8.128894 1.104941 8.795716 9.306962 8.512737 6.599302 8.957895 10.707069 7.608284 9.338293 8.732717 11.363403 10.732458 4.777294 5.536472 4.779540 4.217480 3.793274 3.662705 2.422094 3.125360 1.800056 0.000000 4.876901 2.118769 6.815349 4.095598 4.589640 2.699089 3.408669 6.248896 7.184104 8.480915 1.104778 8.971647 9.212246 8.208059 7.077455 9.489210 10.563588 8.267537 8.803934 9.401605 11.024144 10.211106 4.251739 4.810883 5.513467 4.716970 3.128232 2.425611 3.659383 3.799029 1.799479 1.787608 0.000000 5.193081 7.915676 4.025017 6.231759 5.635208 7.604321 7.129254 4.002941 3.453815 2.170730 9.347625 1.103735 2.171294 3.460969 4.627868 2.670270 2.665702 4.880100 4.627745 4.077967 4.075103 4.873401 6.283704 6.225302 5.183663 5.684793 7.841912 8.398357 7.642095 7.346970 9.682593 9.713993 9.975206 0.000000 3.739306 6.359454 2.807799 4.636679 4.220107 6.051828 5.745248 2.747612 2.779981 2.165613 7.821802 1.109614 2.162615 2.795073 4.154880 3.345910 3.309422 4.874141 4.140863 4.548924 4.510479 4.836941 4.557852 4.733246 4.028718 4.130378 6.442175 6.782510 6.302631 6.131819 8.263354 8.210263 8.369788 1.787635 0.000000 2.747016 4.399080 3.836956 3.960720 2.943370 4.253879 3.334925 2.728239 2.174773 3.446936 5.348582 4.712448 5.090694 4.642674 1.096045 3.911016 6.286075 2.178256 5.593994 3.439220 7.002852 6.694519 4.838378 4.263553 2.533184 4.006850 3.836800 5.329587 4.043766 2.698537 5.133098 5.808022 6.237459 5.586906 4.886662 0.000000 5.807251 8.381512 5.181771 7.143455 5.992642 8.240868 7.274079 4.703441 3.440854 2.170579 9.666174 2.767608 3.714142 4.775640 3.911762 1.096466 4.113876 3.439787 5.901459 2.177150 5.374178 6.149945 7.474608 7.241804 5.187331 6.348123 8.237718 9.210846 7.674479 7.199875 9.791723 9.943883 10.484490 2.417594 3.621815 5.007352 0.000000 6.556656 9.416454 4.664867 7.343469 7.392053 8.771781 8.811323 5.194169 4.871416 3.784399 10.839515 2.771326 2.168631 3.451292 5.980317 4.153342 1.097447 6.215371 3.913643 5.418958 2.177954 3.438199 7.487878 6.976303 7.087488 7.560082 8.864651 9.446435 9.506649 8.900524 11.075587 11.383457 11.362741 2.409606 3.576689 6.859651 3.777980 0.000000 5.061688 6.646477 5.749949 6.405853 4.939828 6.720093 5.350909 4.707150 3.452671 3.940542 7.450692 5.459833 6.064862 6.120847 2.175494 3.440188 6.969092 1.095515 7.096543 2.182946 7.821480 7.873007 7.188661 6.693468 4.087199 5.859639 6.278694 7.808465 5.693705 4.670686 7.143325 7.689612 8.445944 5.957736 5.952611 2.510459 4.347478 7.228143 0.000000 4.629879 6.881091 2.604072 4.487034 6.087750 5.629742 6.961201 3.808064 4.707433 5.094113 8.066031 4.705467 3.442323 2.164605 5.587987 6.230933 3.910944 6.639176 1.094988 6.925889 3.447660 2.185495 4.917855 3.515597 6.450108 6.483127 5.518997 5.929596 8.004380 6.943779 8.156512 8.967117 8.256520 5.579979 4.863182 5.678569 6.781308 5.008257 7.433195 0.000000 6.223523 8.345831 6.258999 7.665256 6.164254 8.375398 7.037726 5.433361 3.934776 3.451236 9.379716 4.741458 5.543366 6.176315 3.437296 2.177841 6.106443 2.182305 7.227773 1.095748 7.153270 7.655594 8.241200 7.875557 5.186967 6.810722 8.131170 9.449122 7.324871 6.643464 9.267566 9.576825 10.339784 4.766486 5.474734 4.347679 2.507828 5.986059 2.517513 7.891229 0.000000 7.606860 10.381333 5.352854 8.051774 8.759135 9.425003 10.028761 6.284545 6.313333 5.622368 11.734846 4.747979 3.452140 3.948737 7.329955 6.132778 2.180855 7.722419 3.441923 7.184823 1.095484 2.185621 8.281403 7.367035 8.662505 9.022246 9.387607 9.923431 10.894410 10.024855 11.878335 12.458240 12.110368 4.762851 5.427730 7.995211 5.959772 2.510368 8.637448 4.357952 7.777036 0.000000 6.856162 9.326336 4.593570 6.915648 8.238264 8.127491 9.267212 5.761754 6.247774 6.118095 10.550838 5.459447 3.936141 3.454854 7.169022 6.958547 3.438232 7.893873 2.171990 7.805174 2.182628 1.096127 7.249480 5.999745 8.407245 8.590761 7.993138 8.442082 10.268638 9.212420 10.622016 11.422220 10.770493 5.951258 5.909713 7.511359 7.171646 4.347228 8.720192 2.518967 8.585644 2.520150 0.000000 0.4613107 0.1885434 0.1450758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 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 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= 15225 NPrTT= 77553 LenC2= 13427 LenP2D= 42736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -899.294957639942 -899.389141164638 -0.094183524696 -899.554956573577 -0.165815408938 -898.914727175904 0.640229397673 -899.545716161122 -0.630988985218 -899.624933881436 -0.079217720313 -899.625416505625 -0.000482624189 -899.625517916229 -0.000101410604 -899.625537446541 -0.000019530311 -899.625709552249 -0.000172105708 -899.625709187192 0.000000365057 -899.625709965110 -0.000000777918 -899.625710079422 -0.000000114312 -899.625710138247 -0.000000058826 -899.625710139188 -0.000000000941 -899.625710139340 -0.000000000152 -899.625710139306 0.000000000034 -899.625710139 17 8.962283796960e+02 -5.614520224062e+03 2.056886640360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.95986314e-01 9.68395304e-01 2.46139089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023439894 0.002967711 0.010960993 0.004389660 -0.003026737 -0.004256404 -0.006933226 -0.013827526 0.004748867 0.001814506 -0.005750098 -0.002879380 0.011063673 -0.001555163 0.000273805 -0.001451502 -0.003855010 -0.010346552 0.001207717 -0.001554704 -0.013704638 -0.030368129 0.015762179 -0.007572531 0.007837785 -0.013542047 -0.004856635 -0.010248404 0.005089499 -0.005700713 0.006670381 -0.004376515 -0.007937652 0.001436645 -0.000417892 -0.006707807 -0.009108157 0.013043442 -0.005634285 0.014463924 -0.004992944 0.003345036 0.003191458 0.004031702 0.007802836 -0.005124109 0.002661322 -0.000755034 0.000623858 0.003250428 -0.002560508 0.009525629 0.002674330 0.009367305 -0.002406632 -0.013204039 0.007099411 -0.004985168 0.012330527 -0.000393830 -0.016614230 0.003286178 0.000487084 0.001954159 -0.009936069 0.006469464 0.003584967 -0.006390833 -0.005059496 -0.008001171 0.002224504 -0.000758344 -0.007099463 0.002048062 0.005439917 0.004734778 -0.004930655 -0.007323898 -0.003914992 0.005665950 0.013195442 0.004329320 -0.004794791 -0.000202052 0.006097463 0.001847096 -0.003166305 -0.004252638 0.008430050 0.012234552 0.000784760 0.006639700 0.013416505 0.002654016 0.004428675 -0.003773697 0.001176903 -0.006041704 0.001498954 -0.003355039 0.003189742 0.000074152 0.006043424 -0.005076883 -0.005133121 0.004280869 -0.005993102 0.000043701 -0.005139248 0.000667250 -0.003721983 -0.001543800 0.005665968 -0.003825199 0.003852833 0.003295922 0.004314156 0.005938115 -0.001783123 0.000127999 -0.001169296 0.006662523 0.000790462 -0.006872000 0.000137217 0.000586834 -0.002509533 -0.004950139 0.003992588 0.030368129 0.007190048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -899.643455896719 -899.643494057347 -0.000038160628 -899.643492967265 0.000001090082 -899.643588361632 -0.000095394367 -899.643588217141 0.000000144491 -899.643588623774 -0.000000406633 -899.643588919531 -0.000000295757 -899.643588944961 -0.000000025430 -899.643588945236 -0.000000000275 -899.643588945430 -0.000000000194 -899.643588945437 -0.000000000008 -899.643588945416 0.000000000022 -899.643588945 12 8.949994271950e+02 -5.558864622223e+03 2.029834193691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.020462 -13.992997 -13.973427 -9.973551 -9.930963 -9.925711 -9.924987 -9.921192 -9.920663 -9.919274 -9.918582 -9.913736 -9.911648 -9.911326 -9.909723 -9.908091 -9.903371 -9.903023 -9.893116 -9.891939 -9.890413 -9.886658 -0.888614 -0.846814 -0.816055 -0.783418 -0.756348 -0.715033 -0.700443 -0.694348 -0.671829 -0.665621 -0.649074 -0.611912 -0.598953 -0.587399 -0.562859 -0.548969 -0.533341 -0.519792 -0.515536 -0.485833 -0.470696 -0.457596 -0.432484 -0.429966 -0.421313 -0.417675 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22.049598 22.044892 15.956054 15.957220 15.955170 15.957746 15.954338 15.957848 15.952867 15.957095 15.957617 15.955856 15.954079 15.955796 15.954538 15.954671 15.955231 15.954918 15.956046 15.956155 15.954411 1.780188 1.748872 1.852113 1.530337 1.582092 1.511842 1.486920 1.598604 1.618737 1.622126 1.644752 1.569234 1.625146 1.483591 1.553576 1.466439 1.512513 1.436515 1.463663 1.291689 1.160266 1.351106 1.274050 1.197342 1.236504 1.122813 1.142555 1.352826 1.397696 1.295717 1.239569 1.220314 1.250839 1.300298 1.233064 1.173868 1.147257 1.262750 1.150684 1.276961 1.214079 1.235698 1.176745 1.432833 1.403551 1.406358 1.377759 1.334795 1.327824 1.313018 1.295475 1.235853 1.195972 1.821400 1.644488 1.619807 1.555425 1.409643 1.516946 1.441647 1.774835 1.279937 1.344416 1.219382 1.510303 1.401238 1.381472 1.248839 1.191081 1.508300 1.363223 1.293683 1.258557 1.111222 1.267226 1.178845 1.425314 1.173552 1.313944 1.271159 1.220836 1.241245 1.204317 1.220406 1.195265 1.680868 1.485209 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2.660542 2.817905 2.752157 2.702515 2.840328 2.636739 2.746138 2.898068 2.879813 2.760237 3.003875 2.746510 2.848199 2.790031 3.055653 3.359016 3.657493 3.082505 3.553474 4.273231 57.411448 57.407388 57.400523 57.410874 57.407808 57.412578 57.400555 57.402496 57.405802 57.393479 57.387838 57.401331 57.394381 57.393886 57.394831 57.392649 57.396078 57.384510 57.386355 80.072852 80.070156 80.069650 8.949994271950D+02 PT4825.700S 2017-04-21T16:23:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.130554 -0.044285 -0.069258 -0.378589 -0.409588 -0.389747 -0.389742 -0.006034 0.140136 0.423739 -0.631865 -0.769918 0.405315 0.062115 -0.357252 -0.453044 -0.441541 -0.264105 -0.373912 -0.235979 -0.258135 -0.235156 0.227076 0.237741 0.246214 0.240331 0.187299 0.225173 0.220537 0.193260 0.190086 0.228854 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1.31724 1.38160 1.47601 1.47692 1.50286 1.51576 1.52635 1.57783 22.29328 22.38357 22.49934 22.52921 22.56729 22.57166 22.57888 22.58236 22.59870 22.61451 22.63220 22.65806 22.67438 22.68049 22.69106 22.70219 22.71149 22.78797 22.80551 31.52308 31.53634 31.61616 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15919 0.83106 0.81594 0.73033 0.95914 0.96634 1.14569 0.09578 0.08920 0.36783 1.15941 0.83091 0.83382 0.73049 0.89601 0.92737 1.18681 0.04796 0.07480 0.37426 1.15952 0.83053 0.85872 0.76142 0.95141 1.10252 0.92980 -0.00291 0.22248 0.30548 1.17428 0.81418 0.73262 0.63613 0.90559 0.79363 0.94814 0.06893 0.09254 0.20624 1.17429 0.81415 0.73107 0.65265 0.84594 0.90403 0.89341 0.05245 0.16198 0.15847 1.17434 0.81418 0.73176 0.62945 0.85076 0.89365 0.88615 0.05250 0.16399 0.18029 1.17434 0.81417 0.73261 0.62328 0.89138 0.81281 0.92607 0.09813 0.08864 0.20839 1.17439 0.81399 0.76921 0.32964 0.84759 0.91001 0.79013 -0.04411 0.15129 0.20069 1.17432 0.81379 0.74952 0.46329 0.88406 0.87886 0.84932 -0.01168 0.00851 0.02831 1.17443 0.81380 0.75725 0.42108 0.84788 0.90378 0.81856 -0.06987 -0.07513 0.02138 1.17429 0.81433 0.73486 0.68309 0.81021 0.94774 0.91803 0.10038 0.22746 0.20408 1.17420 0.81410 0.71524 0.77129 0.91653 0.89361 0.89186 0.25029 0.17739 0.15441 1.17439 0.81390 0.75508 0.36528 0.91632 0.82969 0.83562 -0.13289 0.00809 0.03816 1.17438 0.81391 0.76292 0.38605 0.84410 0.88437 0.85104 0.08044 0.04435 0.10478 1.17439 0.81396 0.75262 0.55083 0.87559 0.90539 0.82972 0.21909 0.06076 0.17733 1.17438 0.81402 0.75221 0.55458 0.88035 0.90344 0.83212 0.21352 0.09372 0.20572 1.17439 0.81405 0.75193 0.55150 0.91564 0.86541 0.83277 0.09405 0.19728 0.22829 1.17440 0.81415 0.75283 0.53789 0.86565 0.90789 0.83647 0.10287 0.06786 0.19579 1.17439 0.81402 0.75246 0.54876 0.92464 0.86030 0.82765 0.03918 0.19920 0.21966 1.17442 0.81414 0.75632 0.52931 0.86054 0.92380 0.81676 0.07778 0.15400 0.12544 1.17440 0.81418 0.75251 0.52368 0.93296 0.85340 0.82226 0.15145 0.08576 0.14575 1.17441 0.81416 0.75418 0.53629 0.91650 0.86220 0.82684 0.00074 0.15358 0.19101 0.51127 0.27118 0.50701 0.23724 0.51374 0.24393 0.51122 0.25838 0.50927 0.30406 0.51473 0.27096 0.51472 0.27158 0.50898 0.31026 0.50871 0.30307 0.51300 0.26387 0.51290 0.26166 0.51448 0.26102 0.50791 0.25184 0.51519 0.22549 0.51606 0.24919 0.51682 0.25938 0.51590 0.25414 0.51442 0.23998 0.51582 0.25555 0.51643 0.26085 0.51649 0.26079 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.160503 -0.061840 -0.118967 -0.372289 -0.388456 -0.377061 -0.369834 0.057179 0.161693 0.386837 -0.614450 -0.758929 0.396363 0.053662 -0.359668 -0.424061 -0.425312 -0.255793 -0.360264 -0.232524 -0.256337 -0.229919 0.217550 0.255748 0.242327 0.230396 0.186670 0.214308 0.213695 0.180759 0.188216 0.223126 0.225434 0.224492 0.240255 0.259317 0.234748 0.223802 0.229961 0.245598 0.228639 0.222718 0.222714 0.00000 9.44866063e-01 8.25758831e-01 6.57650405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4016 2.0989 0.1672 3.1939 -116.3765 -123.0412 -130.1894 -3.7787 5.7778 -4.2069 6.8259 0.1612 -6.9871 -3.7787 5.7778 -4.2069 -20.8484 12.7177 -14.2547 -13.1935 1.4407 6.5594 -11.2208 -1.5558 21.9797 13.4915 -6491.7650 -2554.9858 -579.3097 137.0692 55.7691 48.9660 60.9991 18.9122 37.0563 -1555.0782 -1300.2651 -540.2902 -103.8977 -3.8335 71.8042 0 -899.6435889 2.55E-9 4.009E-5 5.0748588,0.1198423,-5.194701,-2.8093813,4.2956476,-3.1277458 C01 [X(C19H21N3)] 0.9448661 0.8257588 0.065765 @ 0.000133820 -0.000025891 0.000067357 -0.000052602 0.000006335 -0.000065218 0.000150337 -0.000012813 -0.000036218 -0.000011974 -0.000041116 0.000025222 -0.000035165 0.000056854 -0.000040446 -0.000024398 -0.000059848 0.000068196 0.000026287 0.000042182 0.000066722 -0.000242660 0.000053271 -0.000016676 0.000021043 -0.000065786 0.000040497 0.000029772 -0.000022398 0.000017307 0.000043210 0.000010482 0.000047162 -0.000007289 0.000024097 -0.000032398 0.000039125 -0.000025142 0.000013019 -0.000159595 0.000037770 -0.000007958 0.000010747 0.000045476 -0.000006202 -0.000012187 0.000029620 0.000000074 -0.000026185 0.000010423 0.000002239 0.000007306 -0.000026573 -0.000001285 0.000029973 0.000006590 0.000005671 -0.000010689 0.000006373 0.000000849 0.000030993 -0.000002013 0.000002686 -0.000022767 -0.000002024 0.000003731 0.000023257 0.000024327 -0.000010554 0.000011044 0.000007401 -0.000019235 0.000020301 -0.000016133 -0.000018418 -0.000001470 0.000003070 0.000019839 0.000000868 -0.000016611 -0.000056759 0.000008369 0.000014826 0.000001244 0.000007096 -0.000006241 0.000002897 0.000002717 -0.000030074 -0.000061479 -0.000001348 -0.000014829 -0.000034757 -0.000004128 -0.000017872 0.000005985 0.000000821 0.000009990 -0.000000863 0.000025567 -0.000003394 -0.000001075 -0.000021785 0.000004992 0.000014680 -0.000000449 -0.000002649 -0.000004550 0.000008543 0.000004325 0.000010568 0.000004906 -0.000006409 0.000011635 0.000000083 -0.000006244 -0.000002707 -0.000012020 0.000003275 -0.000005534 0.000006674 -0.000008142 0.000003038 0.000006048 0.000002123 0.000001836 -0.000002198 0.000008400 -0.000010122 270.22339999999986 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000016106 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1954.inp" -scrdir="/scratch/" chk=000016106-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016106 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000259 0.000060 0.035014 0.011156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.306952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1734.3873746575 262 612 262 78 78 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 0 270.22339999999986 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879564 0.000000 2.334493 5.031535 0.000000 1.478321 2.491141 2.756473 0.000000 1.480163 2.476299 3.665871 2.461932 0.000000 2.468404 1.482876 4.160918 1.538963 2.884854 0.000000 2.476770 1.480501 4.808194 2.902450 1.538547 2.439382 0.000000 1.402049 4.278938 1.325338 2.492547 2.532909 3.718161 3.747685 0.000000 2.475788 5.132161 2.505868 3.840843 2.999020 4.835778 4.204869 1.500202 0.000000 3.689683 6.396482 3.114555 4.983459 4.102889 6.132029 5.447302 2.536184 1.425996 0.000000 4.283432 1.474676 6.407595 3.819045 3.808417 2.460913 2.458743 5.663998 6.429311 7.739061 0.000000 4.150199 6.931810 2.944145 5.168859 4.734916 6.543268 6.210605 2.918740 2.541098 1.521558 8.365692 0.000000 4.443879 7.298592 2.503874 5.184303 5.415984 6.605877 6.787668 3.090285 3.104778 2.477350 8.714559 1.523615 0.000000 3.680361 6.433828 1.407780 4.146836 4.924888 5.536153 6.135600 2.439089 3.021292 3.069186 7.801494 2.542753 1.434988 0.000000 2.999817 5.112609 3.633735 4.379138 3.204401 4.972746 3.985693 2.533700 1.421749 2.459558 6.198116 3.845838 4.371884 4.207672 0.000000 4.868977 7.401304 4.468174 6.246686 5.061262 7.261007 6.278613 3.826813 2.450532 1.415680 8.654539 2.565566 3.497219 4.281115 2.815328 0.000000 5.834295 8.684865 3.771818 6.504716 6.825189 7.925812 8.187685 4.471642 4.371967 3.549090 10.090631 2.568589 1.412927 2.460759 5.520354 4.204805 0.000000 4.377473 6.334248 4.845846 5.781022 4.375580 6.320131 5.076072 3.831412 2.461646 2.845113 7.319775 4.364872 5.018208 5.157554 1.409356 2.445632 5.958670 0.000000 4.694244 7.236057 2.422670 4.839931 6.070248 6.124367 7.127285 3.615191 4.280342 4.383495 8.516110 3.846953 2.460150 1.424580 5.293433 5.467211 2.816247 6.218156 0.000000 5.151881 7.380902 5.186553 6.586910 5.178731 7.348615 6.127820 4.337697 2.839050 2.461442 8.477617 3.863461 4.663849 5.191429 2.442886 1.411603 5.396466 1.415484 6.298344 0.000000 6.514963 9.286028 4.257696 6.963349 7.684233 8.340113 8.943934 5.202430 5.311449 4.726364 10.642260 3.869130 2.462316 2.853260 6.372546 5.398786 1.413171 6.880959 2.447742 6.454410 0.000000 6.026845 8.632209 3.724370 6.237629 7.351606 7.532165 8.468098 4.848871 5.266758 5.059692 9.919483 4.363382 2.840022 2.465548 6.268323 5.934486 2.442567 6.989341 1.408038 6.847257 1.416432 0.000000 2.132343 2.787068 3.153370 1.110399 2.767624 2.178170 3.344436 3.029586 4.397740 5.350099 4.119959 5.289708 5.395872 4.473884 5.123394 6.669423 6.700978 6.491704 5.206006 7.161440 7.210075 6.553494 0.000000 2.099078 3.452660 2.339974 1.100845 3.395200 2.197203 3.884125 2.572329 4.008221 5.079745 4.647326 5.138912 4.830868 3.597593 4.636077 6.379979 6.040204 6.036047 4.019525 6.789986 6.298838 5.420824 1.785922 0.000000 2.126756 3.431826 3.956741 3.412019 1.100180 3.879856 2.180828 2.671681 2.538929 3.516788 4.627402 4.389977 5.273130 5.026975 2.553896 4.252316 6.642334 3.513037 6.278489 4.255290 7.623329 7.459464 3.765388 4.213708 0.000000 2.124485 2.735860 4.016362 2.737209 1.111951 3.288047 2.164724 3.071183 3.660049 4.517145 4.074760 4.865543 5.647980 5.249493 4.120251 5.535909 7.047422 5.224320 6.428597 5.840276 7.959228 7.684134 2.575911 3.732870 1.793206 0.000000 2.773782 2.161643 4.303418 2.177510 3.330243 1.121212 2.752462 3.843695 4.802007 6.180366 2.779578 6.760804 6.716690 5.592048 4.701923 7.208225 7.987168 5.998701 6.070807 7.140781 8.319641 7.455017 3.095736 2.483779 4.139924 4.008853 0.000000 3.418218 2.113996 4.798455 2.167803 3.872698 1.106135 3.389856 4.586595 5.821908 7.070433 2.663834 7.335915 7.284656 6.129628 6.041978 8.258969 8.555184 7.403381 6.551260 8.410487 8.856888 7.945256 2.462537 2.558090 4.915431 4.079586 1.799728 0.000000 3.427149 2.113722 5.746529 3.892191 2.170596 3.391523 1.106176 4.625674 4.901265 6.022307 2.664429 6.815477 7.564825 7.043856 4.606480 6.723698 8.967881 5.505379 8.113287 6.503798 9.818670 9.430386 4.144710 4.923963 2.524877 2.462426 3.762142 4.211394 0.000000 2.778182 2.163840 4.964260 3.341701 2.179929 2.754617 1.122372 3.869230 4.117268 5.450667 2.783679 6.413342 6.901195 6.216401 3.559735 6.144388 8.257534 4.568359 7.135126 5.783085 8.955975 8.450192 4.052193 4.129548 2.485747 3.091009 2.592290 3.763624 1.801466 0.000000 4.592277 2.177659 6.655660 4.243142 4.240169 2.800335 2.804493 5.889036 6.536605 7.912163 1.120048 8.680099 8.957120 8.003417 6.099708 8.736483 10.303036 7.149019 8.646497 8.410503 10.797502 10.033608 4.779565 4.931031 4.928168 4.746473 2.652919 3.091647 3.101827 2.664006 0.000000 4.878903 2.119877 7.119111 4.605764 4.086869 3.412111 2.693565 6.259976 6.884186 8.128894 1.104941 8.795716 9.306961 8.512736 6.599303 8.957895 10.707069 7.608284 9.338293 8.732717 11.363403 10.732458 4.777294 5.536472 4.779541 4.217480 3.793274 3.662705 2.422094 3.125359 1.800056 0.000000 4.876902 2.118768 6.815350 4.095598 4.589640 2.699089 3.408669 6.248896 7.184104 8.480914 1.104778 8.971647 9.212246 8.208059 7.077455 9.489210 10.563589 8.267538 8.803934 9.401605 11.024144 10.211106 4.251739 4.810883 5.513467 4.716970 3.128233 2.425611 3.659383 3.799029 1.799479 1.787607 0.000000 5.193081 7.915676 4.025017 6.231760 5.635208 7.604322 7.129254 4.002942 3.453815 2.170730 9.347625 1.103735 2.171294 3.460969 4.627868 2.670269 2.665702 4.880100 4.627745 4.077966 4.075103 4.873401 6.283705 6.225302 5.183663 5.684793 7.841913 8.398357 7.642095 7.346970 9.682594 9.713994 9.975207 0.000000 3.739306 6.359455 2.807798 4.636679 4.220107 6.051828 5.745249 2.747612 2.779981 2.165613 7.821802 1.109614 2.162615 2.795072 4.154880 3.345910 3.309422 4.874142 4.140863 4.548924 4.510479 4.836941 4.557853 4.733246 4.028718 4.130378 6.442175 6.782510 6.302631 6.131820 8.263354 8.210263 8.369788 1.787635 0.000000 2.747016 4.399080 3.836956 3.960721 2.943371 4.253880 3.334925 2.728239 2.174773 3.446935 5.348582 4.712447 5.090694 4.642673 1.096045 3.911015 6.286074 2.178256 5.593994 3.439219 7.002852 6.694520 4.838379 4.263553 2.533184 4.006849 3.836801 5.329588 4.043767 2.698537 5.133099 5.808023 6.237459 5.586906 4.886661 0.000000 5.807250 8.381513 5.181771 7.143456 5.992642 8.240868 7.274079 4.703442 3.440854 2.170579 9.666174 2.767608 3.714142 4.775641 3.911762 1.096466 4.113877 3.439787 5.901459 2.177150 5.374179 6.149945 7.474609 7.241805 5.187330 6.348123 8.237718 9.210847 7.674478 7.199875 9.791722 9.943883 10.484490 2.417594 3.621815 5.007351 0.000000 6.556656 9.416454 4.664867 7.343469 7.392053 8.771781 8.811323 5.194169 4.871415 3.784399 10.839515 2.771325 2.168631 3.451293 5.980316 4.153341 1.097446 6.215370 3.913644 5.418957 2.177954 3.438199 7.487878 6.976303 7.087488 7.560082 8.864651 9.446435 9.506649 8.900524 11.075587 11.383457 11.362741 2.409605 3.576688 6.859650 3.777980 0.000000 5.061688 6.646477 5.749949 6.405853 4.939828 6.720093 5.350909 4.707150 3.452671 3.940542 7.450692 5.459833 6.064862 6.120847 2.175494 3.440188 6.969092 1.095514 7.096543 2.182947 7.821481 7.873007 7.188661 6.693468 4.087198 5.859638 6.278694 7.808465 5.693705 4.670686 7.143325 7.689612 8.445943 5.957736 5.952611 2.510458 4.347477 7.228143 0.000000 4.629878 6.881091 2.604072 4.487034 6.087750 5.629741 6.961202 3.808064 4.707433 5.094114 8.066031 4.705468 3.442323 2.164606 5.587988 6.230933 3.910944 6.639176 1.094988 6.925890 3.447661 2.185496 4.917855 3.515598 6.450109 6.483127 5.518997 5.929597 8.004381 6.943779 8.156512 8.967117 8.256521 5.579979 4.863182 5.678569 6.781309 5.008257 7.433196 0.000000 6.223522 8.345831 6.258998 7.665256 6.164254 8.375398 7.037726 5.433361 3.934776 3.451235 9.379716 4.741457 5.543366 6.176315 3.437295 2.177841 6.106442 2.182305 7.227773 1.095748 7.153270 7.655594 8.241200 7.875557 5.186966 6.810721 8.131169 9.449122 7.324870 6.643464 9.267566 9.576825 10.339784 4.766486 5.474733 4.347678 2.507827 5.986059 2.517513 7.891229 0.000000 7.606860 10.381333 5.352853 8.051774 8.759135 9.425002 10.028761 6.284545 6.313333 5.622369 11.734846 4.747979 3.452140 3.948738 7.329955 6.132778 2.180854 7.722420 3.441924 7.184823 1.095483 2.185620 8.281403 7.367035 8.662505 9.022246 9.387607 9.923431 10.894410 10.024855 11.878335 12.458240 12.110369 4.762851 5.427730 7.995210 5.959772 2.510368 8.637448 4.357952 7.777036 0.000000 6.856161 9.326336 4.593570 6.915647 8.238264 8.127490 9.267212 5.761754 6.247773 6.118095 10.550837 5.459447 3.936141 3.454854 7.169022 6.958547 3.438232 7.893873 2.171990 7.805174 2.182628 1.096127 7.249480 5.999745 8.407244 8.590760 7.993138 8.442082 10.268639 9.212420 10.622016 11.422219 10.770493 5.951258 5.909713 7.511359 7.171646 4.347228 8.720192 2.518967 8.585644 2.520150 0.000000 C19H21N3 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 0 270.22339999999986 AuxInfo=1/0/N:11,20,21,18,22,16,17,15,19,6,7,4,5,12,10,13,9,14,8,3,2,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:43NNN2CCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1s3;s8;s9;s2;s10;s12;s3s13;s9;s10;s13;s15;s14;s16s18;s17;s19s21;s4;s4;s5;s5;s6;s6;s7;s7;s11;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613107 0.1885434 0.1450758 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= 15225 NPrTT= 77553 LenC2= 13427 LenP2D= 42736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.19D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -899.334439859672 -899.403786038476 -0.069346178804 -899.554920114508 -0.151134076032 -898.904462977483 0.650457137025 -899.569955009949 -0.665492032466 -899.640907833739 -0.070952823790 -899.643354970561 -0.002447136822 -899.643507854724 -0.000152884163 -899.643544924850 -0.000037070126 -899.643550905627 -0.000005980777 -899.643572984767 -0.000022079140 -899.643573600664 -0.000000615897 -899.643573326594 0.000000274070 -899.643573768793 -0.000000442200 -899.643573792204 -0.000000023411 -899.643573793555 -0.000000001351 -899.643573793821 -0.000000000266 -899.643573793818 0.000000000003 -899.643573793800 0.000000000018 -899.643573794 19 8.949994002478e+02 -5.558864197012e+03 2.029833848313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630098. 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= 34453 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= 1.44D-14 1.00D-09 XBig12= 7.01D+02 1.38D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.80D+02 2.67D+00. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.40D-01 4.97D-02. 129 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.67D-04 7.84D-04. 77 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.48D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.69D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.79D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 601 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.116 -16.596 242.184 6.726 7.489 149.791 558.692 -31.606 454.137 25.604 21.915 286.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4774.300S 2017-04-21T16:43:26.000+02:00 -14.02047 -13.99299 -13.97343 -9.97355 -9.93096 -9.92571 -9.92498 -9.92119 -9.92066 -9.91928 -9.91858 -9.91374 -9.91165 -9.91133 -9.90973 -9.90809 -9.90338 -9.90302 -9.89313 -9.89195 -9.89042 -9.88667 -0.88861 -0.84681 -0.81605 -0.78342 -0.75635 -0.71503 -0.70044 -0.69435 -0.67183 -0.66562 -0.64908 -0.61191 -0.59896 -0.58740 -0.56286 -0.54897 -0.53334 -0.51979 -0.51554 -0.48583 -0.47069 -0.45760 -0.43248 -0.42997 -0.42131 -0.41767 -0.41396 -0.40523 -0.40202 -0.39516 -0.39200 -0.38296 -0.37670 -0.37298 -0.36152 -0.35938 -0.34479 -0.33915 -0.33533 -0.32765 -0.32313 -0.31502 -0.31239 -0.30694 -0.30370 -0.30069 -0.29824 -0.29256 -0.28464 -0.23507 -0.22778 -0.22436 -0.20717 -0.19051 -0.16840 -0.16433 -0.06393 -0.04176 -0.02582 -0.01809 0.01605 0.07080 0.07798 0.08436 0.09287 0.09715 0.10345 0.11184 0.11247 0.11895 0.12248 0.12399 0.13263 0.13469 0.13781 0.14073 0.14475 0.14710 0.14816 0.15266 0.15762 0.16583 0.17211 0.17385 0.17529 0.18077 0.18500 0.19040 0.19473 0.19847 0.21058 0.21348 0.22002 0.22135 0.22643 0.22704 0.23316 0.23970 0.24195 0.24989 0.26195 0.26401 0.27692 0.28077 0.28548 0.28763 0.29679 0.30041 0.31008 0.31131 0.32551 0.33287 0.33472 0.33618 0.34095 0.34204 0.34988 0.35739 0.36066 0.36341 0.36560 0.37119 0.37699 0.37887 0.38309 0.38882 0.39542 0.39779 0.40241 0.40465 0.40546 0.41099 0.42162 0.42674 0.43439 0.43832 0.44688 0.44875 0.45971 0.46503 0.47813 0.48843 0.49663 0.50735 0.51867 0.52931 0.53588 0.54109 0.54524 0.55784 0.56485 0.57227 0.58667 0.60605 0.62060 0.62281 0.63147 0.63638 0.64663 0.64904 0.67027 0.67741 0.69613 0.70919 0.72153 0.74773 0.75361 0.76645 0.79287 0.81476 0.83014 0.83961 0.84927 0.87287 0.88029 0.89098 0.90132 0.92190 0.93094 0.93718 0.94582 0.95344 0.96093 0.98398 1.00334 1.01119 1.01421 1.02486 1.02661 1.04401 1.05817 1.06608 1.09314 1.10529 1.12635 1.13420 1.14100 1.14598 1.15578 1.15934 1.18402 1.19809 1.21129 1.21442 1.22519 1.22856 1.24526 1.26506 1.29769 1.31259 1.31725 1.38159 1.47601 1.47693 1.50287 1.51575 1.52636 1.57786 22.29328 22.38356 22.49934 22.52921 22.56729 22.57166 22.57888 22.58236 22.59869 22.61451 22.63220 22.65806 22.67437 22.68049 22.69105 22.70218 22.71149 22.78797 22.80550 31.52308 31.53634 31.61616 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.160510 -0.061798 -0.119030 -0.372385 -0.388356 -0.377044 -0.369823 0.057199 0.161522 0.386963 -0.614524 -0.758981 0.396353 0.053761 -0.359612 -0.424060 -0.425202 -0.255756 -0.360363 -0.232516 -0.256352 -0.229911 0.217560 0.255777 0.242313 0.230381 0.186650 0.214305 0.213675 0.180755 0.188227 0.223133 0.225454 0.224486 0.240242 0.259310 0.234751 0.223791 0.229935 0.245606 0.228637 0.222730 0.222707 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 N N N C C C C C C C C C C C C C C C C C C C -0.160510 -0.061798 -0.119030 0.100952 0.084338 0.023911 0.024607 0.057199 0.161522 0.386963 0.022290 -0.294253 0.396353 0.053761 -0.100302 -0.189309 -0.201412 -0.025821 -0.114757 -0.003879 -0.033622 -0.007204 0.00000 -8.79580673e-01 8.91946576e-01 -9.93077749e-02 3.17115629e+02 -1.65964911e+01 2.42183615e+02 6.72573372e+00 7.48886360e+00 1.49791110e+02 -10.9942 -2.3060 -0.0009 0.0002 0.0006 4.6800 31.8906 49.7804 61.2572 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 31.7973 49.7758 61.2568 78.5335 88.1502 141.3258 154.5353 173.4507 198.9906 217.1833 237.4887 252.4749 298.4728 301.5417 321.9897 324.2836 358.3078 362.9756 385.3944 403.0893 444.5322 458.4839 475.1544 477.8607 505.5209 532.7636 554.5213 578.5407 604.7873 613.4394 645.6943 664.0292 699.1085 736.0321 745.5359 750.2861 763.2188 771.1498 781.6028 813.4033 839.0158 842.0247 869.4509 886.6069 899.9093 927.8226 940.1666 944.4335 961.7581 976.6658 991.9996 1004.8920 1022.8181 1032.9058 1039.7521 1047.9170 1067.6082 1075.8380 1084.4924 1095.4526 1124.3572 1142.3740 1147.6043 1158.5371 1160.6678 1167.2145 1174.6111 1190.0042 1193.2086 1204.6501 1223.0296 1247.2577 1268.1999 1273.7465 1276.9317 1288.0403 1291.5338 1310.9308 1329.9853 1352.0197 1360.7792 1370.9546 1371.3788 1380.4034 1405.8349 1429.9610 1432.0308 1443.6382 1455.1977 1457.7797 1460.0821 1460.8339 1468.6499 1468.8782 1474.2198 1479.3007 1481.7394 1552.3501 1567.3324 1586.2938 1606.9163 1608.8273 2830.1850 2844.5653 2862.9282 2944.2664 2963.4943 2966.8996 3019.2405 3028.2365 3032.5088 3059.5908 3077.5186 3094.7116 3095.8216 3112.0947 3121.4859 3126.8646 3128.3087 3142.2875 3147.4857 3161.3123 3162.2956 3.9701 3.2799 4.4640 4.3332 4.2910 3.3978 3.7358 3.6522 4.0357 2.0833 1.4323 3.8002 3.5546 2.6481 2.2610 3.9946 3.3854 3.4746 2.4353 2.2300 3.3668 3.8769 2.7918 3.6001 4.1818 4.2640 4.2369 3.8982 4.2921 4.4983 3.2145 5.1061 5.0148 2.7927 3.2472 2.3175 1.7433 2.8627 2.1075 3.6358 2.1476 1.9229 1.5257 1.7938 3.2799 1.7390 2.2136 1.5135 1.4228 1.3142 1.3281 2.4748 2.7219 2.1489 2.1996 1.6620 1.6970 1.8620 1.9069 2.3742 1.5643 1.8905 2.6352 1.1210 2.9443 1.0753 1.0599 2.2631 1.0895 2.4700 2.6417 1.8197 1.3885 1.8978 1.6463 1.9696 1.5364 1.6664 1.2772 1.4065 1.4094 6.0357 1.5044 5.2006 2.8149 1.1749 2.3962 2.4754 1.0797 1.1918 1.1020 1.0654 1.6038 1.4484 1.1173 2.6270 1.0536 8.4492 6.4801 7.3364 6.4077 6.6457 1.0706 1.0672 1.0596 1.0703 1.0692 1.0654 1.0727 1.0875 1.0898 1.0957 1.1010 1.0912 1.0916 1.0873 1.0853 1.0878 1.0890 1.0942 1.0936 1.1007 1.1001 0.0024 0.0048 0.0099 0.0157 0.0196 0.0400 0.0526 0.0647 0.0942 0.0579 0.0476 0.1427 0.1866 0.1419 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